smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features Nc1cc([N+](=O)[O-])cc2cc(S(=O)(=O)O)c(N=Nc3cc([N+](=O)[O-])cc(Cl)c3O)c(O)c12 257347667 PDMUIYTZNPZMRN-UHFFFAOYSA-N 483.802 3.965 10 50 JHCA COCCNc1nc2c(C)cccn2c(=O)c1/C=C1\SC(=S)N(CCc2ccccc2)C1=O 1749132 ZTSJNCWTDULLDF-CYVLTUHYSA-N 480.615 3.505 10 50 JHCA CCCN1C(=O)/C(=C2/C(=O)N(CC(=O)Nc3ccc(F)cc3)c3ccccc32)SC1=S 1809546 BYAIEYUVGMTCJC-HNENSFHCSA-N 455.536 3.792 10 50 JHCA CCOc1cccc(CN2CCC([C@@]3(CCCc4ccccc4)NC(=O)NC3=O)CC2)c1O 12134508 BFBOOXAGPCQRFX-AREMUKBSSA-N 451.567 3.604 10 50 JHCA N=C1/C(=C\c2cc([N+](=O)[O-])cc(Br)c2O)C(=O)N=C2SC(c3ccccc3)=NN12 16182875 PCSQDEVKQOCIBM-XYPMFZOPSA-N 472.280 3.730 10 50 JHCA COc1ccc2c(c1)c(=O)oc1c(C)c(OCC(=O)NC[C@H]3CC[C@H](C(=O)O)CC3)ccc12 238901134 LEDSOKMXRZMUEW-WKILWMFISA-N 453.491 3.649 10 50 JHCA COc1ccc(NC(=O)CCN2C(=O)/C(=C/c3ccc(OC)c(OC)c3)SC2=S)cc1 1176669 PVWTZUKASUUXAS-UYRXBGFRSA-N 458.561 3.942 10 50 JHCA Cc1ccc(N2C(=O)NC(=O)/C(=C/Nc3ccc(S(=O)(=O)Nc4ccccc4C)cc3)C2=O)cc1 15930144 QXRRXVZIGHTYLV-QNGOZBTKSA-N 490.541 3.683 10 50 JHCA O=C1/C(=C/c2cn(-c3ccccc3)nc2-c2cccs2)SC(=S)N1[C@@H]1CCS(=O)(=O)C1 2281317 WDJGCBSKIGCWRB-CJMVGXJBSA-N 487.653 3.989 10 50 JHCA COCC(=O)Nc1cc(C(=O)NCc2ccc3c(c2)CCCN3C)c2c(c1)nc(-c1ccncc1)n2C 15003826 ZDWJYDPDLXIRET-UHFFFAOYSA-N 498.587 3.533 10 50 JHCA COCCn1c(C)cc(/C=C2/C(=O)NC(=S)N(c3cccc(Cl)c3Cl)C2=O)c1C 15836566 ISBIWNOZODGWKT-UVTDQMKNSA-N 452.363 3.889 10 50 JHCA CCCN1C(=O)/C(=C/c2c(NCc3ccc4c(c3)OCO4)nc3c(C)cccn3c2=O)SC1=S 1147347 ARNURFVTDKIRLZ-ODLFYWEKSA-N 494.598 3.955 10 50 JHCA CCOC(=O)Cn1cc(/C=C2\C(=O)NC(=O)N(c3cccc(Br)c3)C2=O)c2ccccc21 15799927 YHBCJIZJUPRLDL-VCHYOVAHSA-N 496.317 3.633 10 50 JHCA COc1cc(OC)c(/C=C2\C(=O)NC(=S)N(c3ccc(C)cc3)C2=O)cc1Br 1194819 RAEFWIFVXIQCPU-RIYZIHGNSA-N 461.337 3.606 10 50 JHCA O=C(CN1C(=O)/C(=C/c2cccc(Br)c2)SC1=S)Nc1cccc(C(=O)O)c1 1218447 JTJWJGKEHYEFOA-NVNXTCNLSA-N 477.361 3.987 10 50 JHCA CCOc1ccccc1N1C(=O)[C@@H]2[C@@H](c3ccc(F)cc3)OC3(C(=O)c4ccccc4C3=O)[C@H]2C1=O 101087226 GHWKPAAMHDFKFG-YTFSRNRJSA-N 485.467 3.920 10 50 JHCA COC(=O)C[C@@H](c1ccc(OC(C)C)cc1)c1c(O)n(CCc2ccc(O)c(O)c2)c(C)cc1=O 409414310 SQQGONBMFHZUOF-NRFANRHFSA-N 481.545 3.998 10 50 JHCA Cc1ccc2nc(N3CCC(C)CC3)c(/C=C3\SC(=S)N(C[C@@H]4CCCO4)C3=O)c(=O)n2c1 1143614 CLDPEAOBULOIOD-LSPINASFSA-N 484.647 3.619 10 50 JHCA O=C(COc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(F)cc3)C2=O)cc1)Nc1ccc(F)cc1 9259565 NUUWBSZYBQQCMI-FYJGNVAPSA-N 477.423 3.649 10 50 JHCA CC1=NN(c2ccc(S(N)(=O)=O)cc2)C(=O)/C1=C\c1ccc(-c2ccc(C(=O)OC(C)C)cc2)o1 19925500 MHFJJUFBSBSNEX-HMAPJEAMSA-N 493.541 3.965 10 50 JHCA CCOc1cc(C=C2C(=O)NC(=O)NC2=O)cc(Cl)c1OCCOc1ccc(C)c(C)c1 2829885 QTRMLGMMAFALPM-UHFFFAOYSA-N 458.898 3.563 10 50 JHCA O=C1NC(=S)N(c2ccccc2F)C(=O)/C1=C/c1ccc(OCc2cccc(C(=O)O)c2)cc1 2966888 KUPOEJRJGMYSJK-CPNJWEJPSA-N 476.485 3.934 10 50 JHCA NC(=O)[C@@H]1CCCN1C1CCN(c2cccc(NC(=O)c3cccc(C(F)(F)F)c3)c2)CC1 14981317 BZTZHPMAUDUDMV-NRFANRHFSA-N 460.500 3.876 10 50 JHCA Cc1cccc(N2C(=O)[C@@H]3[C@@H](c4ccccc4)OC4(C(=O)c5ccccc5C4=O)[C@@H]3C2=O)c1C 4182209 OBJXDUOCWHRHAW-RJGXRXQPSA-N 451.478 3.999 10 50 JHCA Cc1c(N2C(=O)/C(=C/c3cccc([N+](=O)[O-])c3)SC2=S)c(=O)n(-c2ccccc2)n1C 1824825 LRQDKGUASBBKFA-ATVHPVEESA-N 452.517 3.798 10 50 JHCA COc1ccc(CCN2C(=O)N=C(O)/C(=C\c3cccn3-c3cccc([N+](=O)[O-])c3)C2=O)cc1OC 1128015 HHXAZMUWEDLZRH-HMMYKYKNSA-N 490.472 3.948 10 50 JHCA CCN(CC)c1ccc(CN2C[C@@H](NCc3ccccc3)C[C@H]2C(=O)NCc2cccnc2)cc1 39542519 PAFILOKMLONILM-XCZPVHLTSA-N 471.649 3.977 10 50 JHCA COc1cc(/C=C2\C(=O)N(c3ccc(S(N)(=O)=O)cc3)N=C2C)ccc1OCCc1ccccc1 16264830 SIJQWIBQOISDDN-KQWNVCNZSA-N 491.569 3.770 10 50 JHCA CCC[C@]1(C(=O)O)N[C@H](c2ccc(OC)cc2O)[C@@H]2C(=O)N(c3cccc4ccccc34)C(=O)[C@@H]21 169712782 PJFUKQUHHPUDEJ-ANAFOTAVSA-N 474.513 3.628 10 50 JHCA CN(C)CCOC(=O)CCCN1C(=O)/C(=C/c2cccc(Br)c2)SC1=S 1804690 HDTFEPDSMOYDQR-QINSGFPZSA-N 457.415 3.535 10 50 JHCA CC[C@H](C)N1C(=O)/C(=C/c2c(NC[C@@H]3CCCO3)nc3c(C)cccn3c2=O)SC1=S 16700878 XHEGALNPEGEXHT-ZAKVZCPOSA-N 458.609 3.594 10 50 JHCA Cc1ccc(S(=O)(=O)Nc2ccc(O)c([C@H](C(=O)OC(C)C)C(=O)C(F)(F)F)c2)c(C)c1 6038768 KTVZOZSOJCYHJJ-SFHVURJKSA-N 473.469 3.976 10 50 JHCA CCOc1cc(/C=C2/C(=O)NC(=S)N=C2O)cc(Cl)c1OCc1ccc(C(=O)O)cc1 20030343 OOGLVSRWFVQNEC-UHFFFAOYSA-N 460.895 3.771 10 50 JHCA C[C@H](NC(=O)CCc1ccccc1)c1nnc2n1CCN(C/C=C/c1ccc(N(C)C)cc1)CC2 12247697 BXIUNBDRKXJLGV-FNNXTJRKSA-N 472.637 3.726 10 50 JHCA COCCN1C(=O)N(CCc2ccccc2)C(=O)C12CCN(C/C=C/c1ccc(N(C)C)cc1)CC2 14742147 VSPFALREKJCZKL-JXMROGBWSA-N 490.648 3.754 10 50 JHCA COc1ccc(N2CCN(C(=O)c3ccc(NS(=O)(=O)c4cccc(F)c4)cc3)CC2)cc1 4001778 SLADHNDVHKCEFU-UHFFFAOYSA-N 469.538 3.598 10 50 JHCA Cc1ccc([C@@H]2OC3(C(=O)c4ccccc4C3=O)[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]23)cc1 18123001 YJZXZFLLIGBEGX-VJBWXMMDSA-N 451.478 3.686 10 50 JHCA COC(=O)C[C@H](c1c(O)n(CCc2ccc(O)c(O)c2)c(C)cc1=O)c1ccnc2ccccc12 409414674 ZTLMDESQMDXMHX-FQEVSTJZSA-N 474.513 3.759 10 50 JHCA CN1C(=O)/C(=C/c2c(N3CCC(Cc4ccccc4)CC3)nc3ccccn3c2=O)SC1=S 1103691 JSIVZCBXHGUZLH-SILNSSARSA-N 476.627 3.985 10 50 JHCA COc1cccc(-c2cc3ccc(O)c(CN4C[C@@H]5C[C@H](C4)c4cccc(=O)n4C5)c3oc2=O)c1 217537098 YHKCDUGPWBMDFQ-FXAWDEMLSA-N 470.525 3.955 10 50 JHCA Cc1c(NC(=O)CCN2C(=O)/C(=C\c3ccc(F)cc3)SC2=S)c(=O)n(-c2ccccc2)n1C 4507876 XDIUJYSNOAHWOX-XMHGGMMESA-N 496.589 3.854 10 50 JHCA Cc1c(N2C(=O)/C(=C3\C(O)=Nc4ccc([N+](=O)[O-])cc43)SC2=S)c(=O)n(-c2ccccc2)n1C 9034191 XJGZVZSYFPBLJJ-FBMGVBCBSA-N 493.526 3.770 10 50 JHCA CCOC(=O)c1ccc(N2NC(=O)/C(=C/c3ccc(OCCc4ccccc4)c(OC)c3)C2=O)cc1 16266937 PSPFVBOHJZYOCA-QJOMJCCJSA-N 486.524 3.955 10 50 JHCA Cc1ccc([C@@H]2OC3(C(=O)c4ccccc4C3=O)[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@H]23)cc1 100323962 YJZXZFLLIGBEGX-VABKMULXSA-N 451.478 3.686 10 50 JHCA COC(=O)c1ccc(C(=O)OC)c(N/C(C)=C2\C(=O)N(c3nc4ccccc4s3)N=C2C)c1 100423124 NQOWHUDMIKHMAR-UNOMPAQXSA-N 464.503 3.978 10 50 JHCA COc1ccc(-c2c(C(F)(F)F)oc3c(CN4CCN(C)CC4)c(O)ccc3c2=O)cc1OC 19791707 LWPSLKAYVHEWGL-UHFFFAOYSA-N 478.467 3.949 10 50 JHCA biogenic COC(=O)C[C@@H](c1ccc(O)c(Cl)c1)c1c(O)n(CCc2ccc(O)c(O)c2)c(C)cc1=O 409413478 FRGBSJXDNHCWAK-INIZCTEOSA-N 473.909 3.570 10 50 JHCA Cc1ccc(N2C(=O)NC(=O)/C(=C/c3ccc(I)o3)C2=O)cc1Cl 9259956 QIISJHBYLSRNCO-XFFZJAGNSA-N 456.623 3.512 10 50 JHCA CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(N(C)C)cc3)c(=O)n2[C@@H]1/C=C/c1ccccc1 6151068 AAXNSNCLZXZSSA-UDCVLWRUSA-N 473.598 3.529 10 50 JHCA O=C(CN1C(=O)/C(=C2\SC(=S)N(C[C@H]3CCCO3)C2=O)c2ccccc21)Nc1ccc(F)cc1 1177298 QSJOKKUVNCLXOP-MODMUFLJSA-N 497.573 3.561 10 50 JHCA Cc1ccc(CNc2nc3ccccn3c(=O)c2/C=C2/SC(=S)N(C[C@H]3CCCO3)C2=O)cc1 33441497 UKPDDICJMNGXBH-JZQBQCRLSA-N 492.626 3.995 10 50 JHCA O=C1/C(=C/c2cccc(Br)c2)SC(=S)N1CC(=O)N(CCO)c1ccccc1 1218493 SXZQKVQCXALDMG-ATVHPVEESA-N 477.405 3.676 10 50 JHCA COCCN1C(=O)N(CCc2ccccc2)C(=O)C12CCN(Cc1ccc(N3CCCC3)cc1)CC2 14534367 KOSCDAVWTWHAIZ-UHFFFAOYSA-N 490.648 3.775 10 50 JHCA CC(=C/c1ccccc1)/C=C1/SC(=S)N([C@H]2CC(=O)N(CCCCCC(=O)O)C2=O)C1=O 253416720 KRBIUBQLRKODFF-OFRFFBARSA-N 472.588 3.607 10 50 JHCA COc1ccc(CNC(=O)Cn2c3c(c4ccccc42)CCn2c-3nc3ccccc3c2=O)cc1 888104050 XLBFZTLGMJMHAL-UHFFFAOYSA-N 464.525 3.899 10 50 JHCA O=C1NC(=O)N(c2cccc(Br)c2)C(=O)/C1=C/c1ccc(N2CCCC2)c(F)c1 1129423 UMENBRUNXFZFRX-MHWRWJLKSA-N 458.287 3.855 10 50 JHCA COCCN1C(=O)N(Cc2ccccc2)C2(CCN(Cc3c(O)ccc4ccccc34)CC2)C1=O 14533748 ZZVAXBXTRRYPMT-UHFFFAOYSA-N 473.573 3.991 10 50 JHCA Cc1cc(C(=O)O)ccc1-c1ccc(/C=C2\C(=O)NC(=S)N(c3cccc(F)c3)C2=O)o1 3005688 YUFDRNOQALVUOZ-WOJGMQOQSA-N 450.447 3.924 10 50 JHCA CC[C@@H](C)c1ccc(OCCOc2ccc(C=C3C(=O)NC(=S)NC3=O)cc2OC)cc1 2948069 VNCUKAFITBCFPM-OAHLLOKOSA-N 454.548 3.581 10 50 JHCA O=C(NC[C@H]1CN(c2ncnc3c2COC3)Cc2ccccc21)c1cncc2ccc(F)cc12 1875358613 CDHITDKGPYUWAD-SFHVURJKSA-N 455.493 3.728 10 50 JHCA O=C(Nc1cccc2c1C(=O)c1ccccc1C2=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1 9090646 IXPJWHWZCSNGBP-UHFFFAOYSA-N 474.538 3.889 10 50 JHCA Cc1noc(CCCNC(=O)CCn2c3c(c4ccccc42)CCN2C(=O)c4ccccc4N(C)[C@H]32)n1 1775971965 PLKWKLKBGKKNQQ-MHZLTWQESA-N 498.587 3.619 10 50 JHCA CCN1C(=O)/C(=C2/C(=O)N(CC(=O)Nc3cccc(Cl)c3)c3ccccc32)SC1=S 1798530 ISFHTPGKPRVHDF-ZCXUNETKSA-N 457.964 3.917 10 50 JHCA CC(C)CN1C(=O)/C(=C2/C(=O)N(CC(=O)Nc3ccccc3)c3ccccc32)SC1=S 1814309 CYNGVZJHHMOSPX-VXPUYCOJSA-N 451.573 3.899 10 50 JHCA CC[C@@H]1Nc2ccc(C(=O)O[C@@H](C)C(=O)Nc3cccc4c3C(=O)c3ccccc3C4=O)cc2NC1=O 729720757 GDUBCWGNCONLOR-LIRRHRJNSA-N 497.507 3.789 10 50 JHCA CCOc1cccc(N2C(=O)/C(=C/c3cn(CC(=O)OC)c4ccccc34)C(O)=NC2=S)c1 1220398 RFDCLXPXCCDIHW-YBFXNURJSA-N 463.515 3.885 10 50 JHCA CN1C[C@H](c2ccccn2)[C@]2(SC(=S)N(Cc3ccccc3)C2=O)[C@]12C(=O)Nc1ccccc12 245328233 UKKCOOAIIPKUHB-JSRBVGTNSA-N 486.622 3.758 10 50 JHCA O=C1/C(=C/c2c(NC[C@@H]3CCCO3)nc3ccccn3c2=O)SC(=S)N1CCc1ccccc1 1167767 GQICLGQYGMSVHW-BAOGPQIGSA-N 492.626 3.729 10 50 JHCA Cc1ccc(N2C(=O)[C@@H]3[C@H](c4ccccc4O)N[C@](Cc4c[nH]c5ccccc45)(C(=O)O)[C@@H]3C2=O)cc1 229888238 IKEAXQUWETZWMG-MGQBIDJDSA-N 495.535 3.698 10 50 JHCA CN1c2ccccc2C(=O)N2CCc3c(n(CC(=O)N[C@@H](C(=O)O)c4ccccc4)c4ccccc34)[C@H]21 1775971112 FXAAYYJDPLOBIW-VPUSJEBWSA-N 494.551 3.730 10 50 JHCA COCCCNc1nc2ccccn2c(=O)c1/C=C1\SC(=S)N(C2CCCCC2)C1=O 1813418 PQJYEIHNQSIQHL-VKAVYKQESA-N 458.609 3.677 10 50 JHCA COc1ccc(CN2C(=O)[C@@H]3[C@H](c4ccc(C)cc4)OC4(C(=O)c5ccccc5C4=O)[C@@H]3C2=O)cc1 100415107 ZZTCOTPBMLVNSE-HJOGWXRNSA-N 481.504 3.694 10 50 JHCA Cc1ccc(S(=O)(=O)Nc2ccc(O)c([C@@H](C(=O)C(C)C)C(=O)C(F)(F)F)c2)cc1[N+](=O)[O-] 100955623 FOJBGKINANTYFV-KRWDZBQOSA-N 488.440 3.850 10 50 JHCA Cc1ccc(CNc2nc3ccccn3c(=O)c2/C=C2\SC(=S)N(C[C@@H]3CCCO3)C2=O)cc1 16182814 UKPDDICJMNGXBH-YNGKYYQNSA-N 492.626 3.995 10 50 JHCA COc1cc(/C=C2/SC(=S)N(CCC(=O)Nc3nc(C)cs3)C2=O)cc(OC)c1OC 15746307 KXUXTTFKFDBSJT-OQLLNIDSSA-N 479.605 3.707 10 50 JHCA CCCN1C(=O)/C(=C/c2c(NCc3ccc4c(c3)OCO4)nc3ccc(C)cn3c2=O)SC1=S 1149194 QGJCDQMMNGLOER-GRSHGNNSSA-N 494.598 3.955 10 50 JHCA CCOC(=O)c1ccc(-c2ccc(/C=C3/C(=O)NC(=S)N(Cc4ccco4)C3=O)o2)cc1 16267346 CYQQRRVLIPOCHA-PDGQHHTCSA-N 450.472 3.543 10 50 JHCA O=C1NC(=O)N(c2ccc(F)cc2)C(=O)/C1=C/c1ccc(OCc2cccc(C(=O)O)c2)cc1 2995408 QSKHLBWKRBWAMM-FYJGNVAPSA-N 460.417 3.769 10 50 JHCA COCCNC(=O)Cn1cc(/C=C2/C(=O)N(c3ccc(Cl)cc3)C(=O)N=C2O)c2ccccc21 2315480 JAHYKYNCUCHRRC-XDHOZWIPSA-N 480.908 3.564 10 50 JHCA Nc1ccc(S(=O)(=O)O)c2ccc(/N=N\c3cc4ccc(S(=O)(=O)O)cc4cc3O)c(O)c12 25694233 BODZEJUTMYUNEO-FCQUAONHSA-N 489.487 3.895 10 50 JHCA COc1cc(/C=C2\C(=O)N=C(O)N(c3cccc(Br)c3)C2=O)cc(Cl)c1O 13801468 MPQAXTDVXZRLCA-LFYBBSHMSA-N 451.660 3.688 10 50 JHCA Cn1c(Cc2ccccc2)nnc1SCC(=O)NCc1cc(C(=O)c2ccccc2)ccc1O 1160038 IVCBZDGVGDVDKB-UHFFFAOYSA-N 472.570 3.751 10 50 JHCA Cc1sc(NC(=O)CSc2nnc(-c3ccco3)c(-c3ccco3)n2)c(C(N)=O)c1C 1875335183 VQZYJPXZENHIEV-UHFFFAOYSA-N 455.521 3.900 10 50 JHCA O=C1OCCC1=Cc1ccccc1OC(=O)c1ccc2c(c1[N+](=O)[O-])C(=O)c1ccccc1C2=O 2049436254 XFUJOUBTMREXOB-UHFFFAOYSA-N 469.405 3.920 10 50 JHCA CC(C)CN1C(=O)/C(=C2/C(=O)N(CC(=O)NCCc3ccccc3)c3ccccc32)SC1=S 2695357 QAACTEGSJDIGBV-DQRAZIAOSA-N 479.627 3.620 10 50 JHCA COc1cc(/C=C2/SC(=S)N(CC(=O)O)C2=O)ccc1OCC(=O)Nc1ccc(C)c(C)c1 2827489 TWZVFHIQHPMEBF-VXLYETTFSA-N 486.571 3.615 10 50 JHCA CCOC(=O)c1ccc(N2NC(=O)/C(=C/c3cccc(OC(=O)c4cccs4)c3)C2=O)cc1 8496902 SWAFQXJUTFNVOU-RGEXLXHISA-N 462.483 3.605 10 50 JHCA CCOc1cc(/C=C2\C(=O)N(c3ccccc3F)C(=S)N=C2O)ccc1O[C@@H](C)C(=O)O 16115524 WZWHHSADKULTIG-GVIGZQTCSA-N 458.467 3.748 10 50 JHCA COc1cccc(CN2C(=O)N[C@](C)(C3CCN(Cc4cc(Cl)ccc4O)CC3)C2=O)c1OC 12004354 UXRVFSQKTZHMKP-RUZDIDTESA-N 487.984 3.786 10 50 JHCA O=C(Nc1ccc(Br)cc1C(=O)O)c1ccc2c(c1)C(=O)N(Cc1ccco1)C2=O 9581626 LZUMFKRPRCIAON-UHFFFAOYSA-N 469.247 3.789 10 50 JHCA COc1cc(/C=C2/C(=O)NC(=O)N(c3cccc4ccccc34)C2=O)cc(Br)c1O 13914052 QXZVRGDHGGBFJY-DHDCSXOGSA-N 467.275 3.983 10 50 JHCA CCOc1ccc(N2C(=O)NC(=O)/C(=C/c3cc(Br)c(OC)c(OC)c3)C2=O)cc1 6508276 XFZOUNXSAPPKSD-DHDCSXOGSA-N 475.295 3.531 10 50 JHCA COc1ccc(CN2C(=O)N(C)C3(CCN(Cc4ccc(N5CCCC5)cc4)CC3)C2=O)cc1 14755602 JKGUQHLOYVESOV-UHFFFAOYSA-N 462.594 3.724 10 50 JHCA CCN(CC)c1ccc(CN2CCc3c(C(=O)OC)c(OC4CCCC4)cc(=O)n3CC2)cc1 14986509 RQTCSUZQBVVQTD-UHFFFAOYSA-N 467.610 3.861 10 50 JHCA CCOc1ccc(N2C(=O)/C(=C/c3ccc(-c4ccccc4C(=O)O)o3)C(=O)NC2=S)cc1 2877860 GIACQRBDTVFRBU-CPNJWEJPSA-N 462.483 3.875 10 50 JHCA O=C1NC(=S)N(c2cc(Cl)cc(Cl)c2)C(=O)/C1=C\Nc1ccc(N2CCOCC2)cc1 16193563 IQVRBCNSCGWSPD-PDGQHHTCSA-N 477.373 3.574 10 50 JHCA CCCCN(C)S(=O)(=O)c1sc2c(c1C(=O)OC)CCN(Cc1cc(Cl)ccc1O)C2 19798604 NZIIMDQRIRPQEA-UHFFFAOYSA-N 487.043 3.873 10 50 JHCA CCOc1ccccc1N1C(=O)[C@H]2[C@H](C1=O)C1(O[C@H]2c2ccc(F)cc2)C(=O)c2ccccc2C1=O 239306014 GHWKPAAMHDFKFG-ZRBLBEILSA-N 485.467 3.920 10 50 JHCA O=C1NC(=S)N(c2ccccc2F)C(=O)C1=Cc1ccc(Oc2ccc([N+](=O)[O-])cn2)cc1 2049422712 AWZQBMVVDXAQRL-UHFFFAOYSA-N 464.434 3.753 10 50 JHCA COCCCN1C(=O)/C(=C2/C(=O)N(CC(=O)Nc3cc(C)ccc3C)c3ccccc32)SC1=S 16730340 ZKCCVLBCQGDSOD-DQRAZIAOSA-N 495.626 3.897 10 50 JHCA CN1c2ccccc2C(=O)N2CCc3c(n(CCC(=O)NCCc4ccccn4)c4ccccc34)[C@H]21 888090489 CAMJSTZXVXGEND-NDEPHWFRSA-N 479.584 3.932 10 50 JHCA O=C(CN1C(=O)/C(=C/c2cccc(Br)c2)SC1=S)N(CCO)Cc1ccccc1 1217686 JVMDYTZHMJORJY-PDGQHHTCSA-N 491.432 3.671 10 50 JHCA COc1cc(/C=C2\SC(=S)N([C@H]3CCS(=O)(=O)C3)C2=O)ccc1OCc1ccccc1 13426879 RVXVTFZGWSCFLZ-BRLDDBHUSA-N 475.613 3.663 10 50 JHCA COc1ccccc1C(=O)Nc1cccc(N2CCC(N3CCCN(c4ncccn4)CC3)CC2)c1 14975541 FXVCWNVZKBAZQQ-UHFFFAOYSA-N 486.620 3.919 10 50 JHCA CCNc1nc2ccc(C)cn2c(=O)c1/C=C1/SC(=S)N(Cc2ccc3c(c2)OCO3)C1=O 16247188 RLTVWIUZNYQOCN-GIJQJNRQSA-N 480.571 3.565 10 50 JHCA CC(=O)c1ccc(NC(=O)CCN2C(=O)/C(=C/c3ccc4c(c3)OCO4)SC2=S)cc1 1176882 LNKBSEOSLMYTQO-ODLFYWEKSA-N 454.529 3.848 10 50 JHCA COc1ccc(N2CCN(C(=O)c3c(C4CC4)n(Cc4ccc(C)o4)c(C)cc3=O)CC2)cc1 11912620 KWHKDJRXWOLMIX-UHFFFAOYSA-N 461.562 3.955 10 50 JHCA Cc1ccc(N2C(=O)/C(=C/c3cc(Br)c(N4CCCC4)o3)C(=O)NC2=S)cc1 1172521 OUTBSTQZNVSGNW-XNTDXEJSSA-N 460.353 3.782 10 50 JHCA Cc1cc(/C=C2/C(=O)N(C)C(=S)N=C2O)c(C)n1-c1ccc(N2CCCC2)c([N+](=O)[O-])c1 16264985 OQOMSWPBPNVJNG-GZTJUZNOSA-N 453.524 3.699 10 50 JHCA CCN1CCN(c2nc3c(C)cccn3c(=O)c2/C=C2\SC(=S)N(C3CCCCC3)C2=O)CC1 8834789 ZBBZIZNJQCXFOM-SILNSSARSA-N 497.690 3.679 10 50 JHCA CC1(C)CC(NC(=O)Cn2c3c(c4ccccc42)CCn2c-3nc3ccccc3c2=O)CC(C)(C)N1 888103813 APAFSEGJVWXNLK-UHFFFAOYSA-N 483.616 4.000 10 50 JHCA COC(=O)C1=C(C(=O)OC)SC(=C2C(=S)C(C)(C)N3C(=O)C(=O)c4c(C)c(C)cc2c43)S1 8836693 QAGJBLUDFXOSBH-UHFFFAOYSA-N 489.596 3.701 10 50 JHCA COC(=O)C[C@@H](c1ccc2ncccc2c1)c1c(O)cc(C)n(CCc2ccc(O)c(O)c2)c1=O 253415187 ZXZHLNBWYAMYOD-FQEVSTJZSA-N 474.513 3.759 10 50 JHCA biogenic COc1nccnc1NS(=O)(=O)c1ccc(N/C=C2\C(=O)N(c3ccc(C)c(C)c3)N=C2C)cc1 100499093 YRHFRYOGGFXTKK-STZFKDTASA-N 492.561 3.621 10 50 JHCA CN1C(=O)C(=Cc2ccc(OCc3ccc([N+](=O)[O-])cc3)c(Br)c2)C(=O)N(C)C1=S 1176633 MKPUGQFVEIILTH-UHFFFAOYSA-N 490.335 3.535 10 50 JHCA COc1cc(/C=C2\SC(=S)N(CC(=O)N3CCCc4ccccc43)C2=O)cc(OC)c1OC 1217886 OIODOQQDJGFPAD-MOSHPQCFSA-N 484.599 3.893 10 50 JHCA COc1ccc(N2C(=O)/C(=C/c3cc(C)n(-c4cccc(C(=O)O)c4C)c3C)C(=O)NC2=S)cc1 2053892 GWBYODUAGHKVDL-FYJGNVAPSA-N 489.553 3.941 10 50 JHCA Cc1cc(Br)ccc1N1C(=O)/C(=C/c2ccc(O)c(Cl)c2)C(=O)NC1=S 2958806 KHOHKBIVOSUQTO-KPKJPENVSA-N 451.729 3.948 10 50 JHCA O=C(CCCN1C(=O)/C(=C/c2ccc3c(c2)OCO3)SC1=S)N1CCN(c2ccccc2)CC1 8819626 IUFBKYGANRPARU-JWGURIENSA-N 495.626 3.746 10 50 JHCA CN1c2ccccc2C(=O)N2CCc3c(n(CCC(=O)N=c4cc[nH]cc4)c4ccccc34)[C@@H]21 1775971442 JXMMINBHSDEWGQ-AREMUKBSSA-N 451.530 3.634 10 50 JHCA COc1ccc(N2C(=O)NC(=O)/C(=C\c3cc(C)n(-c4cccc([N+](=O)[O-])c4)c3C)C2=O)cc1 13569504 JQASVRBFHRHQBQ-CIAFOILYSA-N 460.446 3.677 10 50 JHCA COc1ccc2c(c1)C=C[C@@H]1N2[C@H](C(C)=O)[C@H](C(=O)c2ccccn2)[C@@]12C(=O)Nc1ccccc12 245311063 LZBVGPLDMASHQE-FQJHJXCSSA-N 465.509 3.652 10 50 JHCA O=S(=O)(Nc1cccc(N2CCC(N3CCN(c4ccccn4)CC3)CC2)c1)c1ccc(F)cc1 11790070 MZYLXPDPRBVYEX-UHFFFAOYSA-N 495.624 3.813 10 50 JHCA COc1cc(/C=C2\C(=O)NC(=S)N(c3cccc(Br)c3)C2=O)cc(Cl)c1O 852855 IKHYZFOKDJELFN-LFYBBSHMSA-N 467.728 3.648 10 50 JHCA CC(C)C1=NN2C(=N)/C(=C/c3ccccc3OS(=O)(=O)c3ccccc3)C(=O)N=C2S1 8453032 SVNVLQCVQFUGAP-DXGGMCDASA-N 454.533 3.729 10 50 JHCA CN1C(=O)[C@]2(c3ccccc31)N(C)C[C@H](c1ccco1)[C@@]21SC(=S)N(Cc2ccco2)C1=O 12416710 XGWDKKQRZROUIT-CQLNOVPUSA-N 479.583 3.573 10 50 JHCA CCOC(=O)CN1C(=O)S/C(=C/c2cc(C)n(-c3cc([N+](=O)[O-])ccc3OC)c2C)C1=O 6378714 MDRVREBSJJBWBD-GIJQJNRQSA-N 459.480 3.610 10 50 JHCA CCOC(=O)c1c(CN2CCCCC2)n(C)c2cc(Br)c(O)c(CN(C)C)c12 6530810 SNIICYHOLRUPII-UHFFFAOYSA-N 452.393 3.871 10 50 JHCA Cc1ccccc1NC(=O)CN1C(=O)/C(=C2\SC(=S)N(C[C@@H]3CCCO3)C2=O)c2ccccc21 16731654 VFMNQELXADUHKX-XGNMISCSSA-N 493.610 3.731 10 50 JHCA CCN1C(=O)/C(=C\c2ccc(OS(=O)(=O)c3ccccc3[N+](=O)[O-])c(OC)c2)SC1=S 6470535 JCSCIXCELUUPFP-LFIBNONCSA-N 480.545 3.592 10 50 JHCA Cc1cccn2c(=O)c(/C=C3/SC(=S)N(C[C@@H]4CCCO4)C3=O)c(NCc3ccco3)nc12 33933371 NFOSUFCASINEFJ-GYKGCMEESA-N 482.587 3.588 10 50 JHCA O=C(O)CN1C(=O)/C(=C/c2cn(Cc3ccc([N+](=O)[O-])cc3)c3ccccc23)SC1=S 8916785 XEZIUTUOOZCCSN-NVMNQCDNSA-N 453.501 3.884 10 50 JHCA COc1ccc(/C=C2/SC(=S)N(CCC(=O)Nc3ccc(C(=O)O)cc3)C2=O)cc1OC 22215983 SXQHJEJEQMJASD-LDADJPATSA-N 472.544 3.632 10 50 JHCA CCOc1cc(/C=C2/C(=O)N(c3ccc(Br)cc3)C(=O)N=C2O)cc([N+](=O)[O-])c1O 95531971 DNHYNRUPKKVADX-NTUHNPAUSA-N 476.239 3.968 10 50 JHCA CCOc1cc(/C=C2\C(=O)NC(=S)N(c3ccc(Br)cc3C)C2=O)ccc1O 22135436 SDJYCWXAAHGIOH-NTEUORMPSA-N 461.337 3.693 10 50 JHCA COCCNC(=O)Cn1cc(/C=C2/C(=O)N(c3ccc(Cl)cc3)C(=S)N=C2O)c2ccccc21 2993466 ZOEIHSPINFOOMN-XDHOZWIPSA-N 496.976 3.729 10 50 JHCA CCOc1cc(/C=C2/C(=O)N(c3ccccc3)C(=O)N=C2O)cc(Br)c1OCC(=O)O 16226161 KZQBYMDPCQPMRI-RIYZIHGNSA-N 489.278 3.818 10 50 JHCA C[C@]1(C(=O)O)N[C@H](c2cc(Br)ccc2O)[C@H]2C(=O)N(c3cccc4ccccc34)C(=O)[C@H]21 245236221 QYJVHFREOZUEMC-KTIHBUSBSA-N 495.329 3.601 10 50 JHCA COc1cc2c(cc1OC)[C@H](c1ccccc1O)N([C@@H]1CC(=O)N(c3ccccc3)C1=O)CC2 13772048 NAMUXVGCWMQULM-RLWLMLJZSA-N 458.514 3.689 10 50 JHCA CCOc1cc(/C=C2\SC(=S)N(C)C2=O)ccc1OS(=O)(=O)c1ccc(OC)cc1 16193432 JRMSTLBICCWNIV-PDGQHHTCSA-N 465.574 3.693 10 50 JHCA COC(=O)C[C@H](c1ccc(SC)cc1)c1c(O)cc(C)n(CCc2ccc(O)c(O)c2)c1=O 253413101 TUDKPZMYOLYRJI-LJQANCHMSA-N 469.559 3.933 10 50 JHCA biogenic Cc1ccc2nc(N3CCCCC3)c(/C=C3\SC(=S)N(Cc4ccco4)C3=O)c(=O)n2c1 1254477 FFPCJDRNXYJOPQ-PDGQHHTCSA-N 466.588 3.988 10 50 JHCA Cc1cccc(NC(=O)CN2C(=O)/C(=C3\SC(=S)N(C[C@H]4CCCO4)C3=O)c3ccccc32)c1 1832454 YWDQBNALHQJMLS-KTVWJZFRSA-N 493.610 3.731 10 50 JHCA COc1cccc(CN2CCC(n3nccc3NC(=O)CCOc3ccccc3)CC2)c1O 12300073 TUBDZACMMBOLNP-UHFFFAOYSA-N 450.539 3.842 10 50 JHCA O=C1NC(=O)N(c2ccccc2)C(=O)/C1=C\Nc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1 15722938 SBTOYRGMOZNFFE-ZHZULCJRSA-N 496.932 3.720 10 50 JHCA COc1cc(OC)c(/C=C2\C(=O)NC(=S)N(c3cccc(Cl)c3)C2=O)cc1Br 16676165 UGKWBGSXOMEVKG-AWNIVKPZSA-N 481.755 3.951 10 50 JHCA COC(=O)c1ccc(-n2c(C)cc(/C=C3\C(=O)NC(=O)N(c4ccc(OC)cc4)C3=O)c2C)cc1 22135453 PUHRARVYYYWISI-HYARGMPZSA-N 473.485 3.556 10 50 JHCA CCOc1cccc(CN2CCC(O)(c3ccc4oc(C(=O)NC[C@H]5CCCO5)cc4c3)CC2)c1O 14961065 FESXWKOPNKGYHY-JOCHJYFZSA-N 494.588 3.930 10 50 JHCA COC(=O)C[C@@H](c1cc(F)c(F)c(F)c1)c1c(O)cc(C)n(CCc2ccc(O)c(O)c2)c1=O 253412858 SHARMCJBHPPUAF-HNNXBMFYSA-N 477.435 3.629 10 50 JHCA O=C(CN1C(=O)S/C(=C/c2ccc(N3CCCC3)cc2)C1=O)N1CCN(c2ccccc2)CC1 9233936 AVLYZHRXEMCGMH-PTGBLXJZSA-N 476.602 3.672 10 50 JHCA CCOc1cc(/C=C2\C(=O)NC(=O)N(c3cc(C)cc(C)c3)C2=O)c(Br)cc1O 1215371 PJEITASMQQZVAY-OVCLIPMQSA-N 459.296 3.837 10 50 JHCA Cc1cc(C)n(CCNC2CCN(c3cccc(NS(=O)(=O)c4ccc(F)cc4)c3)CC2)n1 12150641 BXARPNAAIJCUBS-UHFFFAOYSA-N 471.602 3.698 10 50 JHCA CC(C)C(=O)N1CCC(CNC=C2C(=O)N(C3CCCCC3)C(=O)N(C3CCCCC3)C2=O)CC1 19770922 IQQSCPCAVCUOKU-UHFFFAOYSA-N 486.657 3.811 10 50 JHCA COc1ccc(N2CCN(C(=O)c3ccc(CN(c4ccccc4)S(C)(=O)=O)cc3)CC2)cc1 916720 JVFDIDPOSJEZRM-UHFFFAOYSA-N 479.602 3.624 10 50 JHCA COc1ccc(/C=C2\SC(=S)N(c3c(C)n(C)n(-c4ccccc4)c3=O)C2=O)cc1OC 15057292 WRPRSCOKEICXFY-UYRXBGFRSA-N 467.572 3.907 10 50 JHCA O=C(/C=C/[C@H]1CC=CCC1)Oc1ccc(/C=C2\SC(=S)N([C@@H]3CCS(=O)(=O)C3)C2=O)cc1 16115052 IMPCYPFETZEDOE-FQEOZONASA-N 489.640 3.893 10 50 JHCA COCCN1C(=O)/C(=C/c2c(NCCc3ccccc3)nc3c(C)cccn3c2=O)SC1=S 1826492 FQXSWHOVAFLFRN-CYVLTUHYSA-N 480.615 3.505 10 50 JHCA O=C(O)COc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(Cl)cc3Cl)C2=O)cc1Cl 2978435 YABYFDRDESRJQJ-VZUCSPMQSA-N 469.664 3.777 10 50 JHCA CCOc1cc(/C=C2\C(=O)N(c3ccccc3F)C(=S)N=C2O)ccc1O[C@H](C)C(=O)O 16115526 WZWHHSADKULTIG-XTCQQWIJSA-N 458.467 3.748 10 50 JHCA CN(Cc1ccc(N(C)C)cc1)Cc1nnc(SCc2ccccn2)n1C[C@@H]1CCCO1 12052542 QPJQLCXNGBWVIY-QFIPXVFZSA-N 452.628 3.842 10 50 JHCA O=C1NC(=S)N=C(O)/C1=C\c1ccc(OCc2ccc([N+](=O)[O-])cc2)c(Br)c1 1199121 STKJFPPLZHATCE-UHFFFAOYSA-N 462.281 3.691 10 50 JHCA COc1cc(Br)c(/C=C2\C(=O)NC(=S)N(c3ccc(Cl)cc3)C2=O)cc1OC 1196593 IOEDDJLAOIXGKJ-NTUHNPAUSA-N 481.755 3.951 10 50 JHCA COc1ccc(N2CCN(C(=O)c3cc(Br)ccc3Cl)CC2)c([N+](=O)[O-])c1 16215619 VRRDSBXRXVYENW-UHFFFAOYSA-N 454.708 3.982 10 50 JHCA COc1ccc2c(c1)C=C[C@@H]1N2[C@H](C(C)=O)[C@H](C(=O)c2ccccn2)[C@]12C(=O)Nc1ccccc12 245311065 LZBVGPLDMASHQE-XVOBZGQLSA-N 465.509 3.652 10 50 JHCA COc1cc(/C=C2\C(=N)N3N=C(C)SC3=NC2=O)cc(OC)c1OCCOc1ccccc1 16212485 YQXWPJWICVJBLT-UVYYMYQDSA-N 466.519 3.801 10 50 JHCA COc1cc(/C=C2\NC(=S)N(C)C2=O)cc(Br)c1OCc1ccc(F)cc1 15010635 HHENYUDOTFRSCE-NVNXTCNLSA-N 451.317 3.863 10 50 JHCA O=C1NC(=O)N(c2ccc(Br)cc2)C(=O)/C1=C/c1ccc(Br)cc1 16309478 NYBHAZOVDUAXTI-NTEUORMPSA-N 450.086 3.878 10 50 JHCA COc1cc(/C=C2\C(=O)N(c3ccc(S(N)(=O)=O)cc3)N=C2C)cc(Cl)c1OC(C)C 13382212 SMZFECMHMNEANO-MFOYZWKCSA-N 463.943 3.589 10 50 JHCA Cc1ccc(N2C(=O)[C@H]3[C@H](C2=O)C2(O[C@H]3c3ccccc3F)C(=O)c3ccccc3C2=O)cc1 239046622 FUSHGSHDLUSJRB-BDTNDASRSA-N 455.441 3.829 10 50 JHCA O=C(O)c1ccc(Cl)c2c1[C@@H]1C=CC[C@H]1[C@H](c1ccc(S(=O)(=O)N3CCOCC3)cc1)N2 825529293 YCOXPIUYOMZLKW-LZJOCLMNSA-N 474.966 3.886 10 50 JHCA COc1ccc(N2C(=O)[C@@H]3[C@@H](c4ccccc4F)OC4(C(=O)c5ccccc5C4=O)[C@@H]3C2=O)cc1 4175312 KBFIMIHUVSWUHB-FDFHNCONSA-N 471.440 3.529 10 50 JHCA CC(C)c1ccc(N2C(=O)NC(=O)/C(=C/c3cc4c(cc3Br)OCO4)C2=O)cc1 6239403 GZNXVPJIYWBSJV-CHHVJCJISA-N 457.280 3.968 10 50 JHCA COC(=O)C[C@H](c1c(O)cc(C)n(CCc2ccc(O)c(O)c2)c1=O)c1ccnc2ccccc12 263585471 JBWIBBRSCZCQFF-FQEVSTJZSA-N 474.513 3.759 10 50 JHCA biogenic O=C(CCCN1C(=O)/C(=C/c2ccc3c(c2)OCO3)SC1=S)Nc1cccc(C(=O)O)c1 2976035 XEAMMCNTRIVHOC-ZDLGFXPLSA-N 470.528 3.734 10 50 JHCA CCNc1nc2ccccn2c(=O)c1/C=C1\SC(=S)N(CCc2ccc(OC)c(OC)c2)C1=O 1121627 ZQEYCSIIOIFCQG-RGEXLXHISA-N 496.614 3.587 10 50 JHCA CCOc1cccc(CN2CCC3(CC2)c2ccccc2[C@@H](NC(=O)CC)[C@@H]3OCCOC)c1O 12162590 OXFJIRZVYGRBAP-VPUSJEBWSA-N 482.621 3.937 10 50 JHCA CCOC(=O)c1ccc(N2C(=O)[C@@H]3[C@H](c4ccccc4)OC4(C(=O)c5ccccc5C4=O)[C@@H]3C2=O)cc1 17969207 MUTZECGPFVTAMP-VABKMULXSA-N 495.487 3.558 10 50 JHCA COCCCN1C(=O)/C(=C/c2c(NCCc3ccccc3)nc3ccccn3c2=O)SC1=S 8816942 URXHUXAJBFXHQY-MNDPQUGUSA-N 480.615 3.587 10 50 JHCA COc1cc(/C=C2/C(=O)NC(=O)N(c3ccc(C)c(Cl)c3)C2=O)c(Br)cc1O 15013098 WCIVUWWVJPCERO-XGICHPGQSA-N 465.687 3.792 10 50 JHCA Cc1ccc(CN2C(=O)/C(=C/c3c(NC[C@@H]4CCCO4)nc4ccccn4c3=O)SC2=S)cc1 16713591 ZQEYVSXAZWPDTE-YNGKYYQNSA-N 492.626 3.995 10 50 JHCA CCCN1C(=O)/C(=C2\SC(=S)N(CCCOC)C2=O)c2cc(Br)ccc21 16730172 RGEUYIDDMXQIEI-PFONDFGASA-N 455.399 3.814 10 50 JHCA Cc1ccc(CN2C(=O)[C@H]3[C@H](C2=O)C2(O[C@H]3c3ccc(C)cc3)C(=O)c3ccccc3C2=O)cc1 239347133 MEHQTIIZWCGPQP-VXNXHJTFSA-N 465.505 3.994 10 50 JHCA CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(N(CC)CC)cc3)c(=O)n2[C@@H]1c1ccc(C)cc1 2479187 ZXRIHKWADUKXBI-IVNHJSRESA-N 489.641 3.953 10 50 JHCA Cc1c(/C=C2/C(=O)NC(=S)N(c3cc(Cl)cc(Cl)c3)C2=O)c2ccccc2n1CC(N)=O 22239139 YLTXSGFHMFGEJH-MFOYZWKCSA-N 487.368 3.573 10 50 JHCA COc1ccccc1N1C(=O)[C@H]2[C@H](C1=O)C1(O[C@H]2c2ccccc2C)C(=O)c2ccccc2C1=O 239231203 VCSFDLJBNIZNML-ZRBLBEILSA-N 467.477 3.699 10 50 JHCA COc1cc(/C=C2/C(=O)NC(=O)N(c3cccc(F)c3)C2=O)ccc1OCc1ccc(C(=O)O)cc1 12419359 PKQKELHNWBQZMZ-JAIQZWGSSA-N 490.443 3.778 10 50 JHCA COc1cccc(CN2CCC[C@@H](CCC(=O)N3CCN(Cc4ccccc4)CC3)C2)c1O 20451892 FIJMCURVBAOFEQ-QHCPKHFHSA-N 451.611 3.737 10 50 JHCA CC[C@@H]1Nc2ccc(C(=O)O[C@H](C)C(=O)Nc3cccc4c3C(=O)c3ccccc3C4=O)cc2NC1=O 729720754 GDUBCWGNCONLOR-KUHUBIRLSA-N 497.507 3.789 10 50 JHCA COc1cccc(/C=C2/C(=O)NC(=O)N(c3ccccc3)C2=O)c1OCc1ccc([N+](=O)[O-])cc1 220969036 PWZPGJIFHHNSTQ-ZHZULCJRSA-N 473.441 3.849 10 50 JHCA COc1ccccc1N1C(=O)[C@H]2[C@H](C1=O)C1(O[C@H]2c2cccc(C)c2)C(=O)c2ccccc2C1=O 239432811 WNOBUWCXKKCFJY-ZRBLBEILSA-N 467.477 3.699 10 50 JHCA COCCCN1C(=O)/C(=C/c2c(NCc3ccccc3)nc3ccccn3c2=O)SC1=S 2987702 UVBVMFQXYVFNNR-JXAWBTAJSA-N 466.588 3.544 10 50 JHCA COc1ccc(/N=N/[C@@H]2C(=O)N(c3ccccc3)N=C2NS(=O)(=O)c2ccc(C)cc2)cc1 102101794 JUURTHRQKLTTIT-PWKIUMOWSA-N 463.519 3.795 10 50 JHCA COc1cc(C=C2C(=O)NC(=O)NC2=O)cc(Cl)c1OCCOc1ccc(Cl)c(C)c1 2977813 UNVNHXLWMWKGPS-UHFFFAOYSA-N 465.289 3.518 10 50 JHCA COc1cc(N2CCOCC2)ccc1/C=C1/C(=O)N(c2ccc(Cl)cc2)C(=S)N=C1O 2996361 DUOBYGCXPFJDAU-LDADJPATSA-N 457.939 3.857 10 50 JHCA CCN(CC)c1ccc(CN2CCc3nnc([C@H](C)NC(=O)CCc4ccccc4)n3CC2)cc1 23337959 GUIFLZCICLUFTO-QFIPXVFZSA-N 474.653 3.993 10 50 JHCA CCOc1ccc(N2C(=O)/C(=C/c3ccc(N4CCOCC4)cc3OC)C(O)=NC2=S)cc1 1155154 GCUVXBUQPQTZIX-XSFVSMFZSA-N 467.547 3.602 10 50 JHCA Cc1ccc([C@@H]2OC3(C(=O)c4ccccc4C3=O)[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]32)cc1 226917060 DXCMTIXTNZQAPA-ZLNRFVROSA-N 469.468 3.825 10 50 JHCA COC(=O)C1=C(C)N(CCc2ccc(OC)c(OC)c2)C(=O)/C1=C\c1cccc(OC)c1OC 9846629 SNCBQKIBGJAXLA-CYVLTUHYSA-N 467.518 3.636 10 50 JHCA COC(=O)C[C@@H](c1cc2cccc3c2n(c1=O)CCC3)c1c(O)c(O)cc2c(C)c(C)c(=O)oc12 1848443059 UEIDXIGZUKDGMU-SFHVURJKSA-N 475.497 3.777 10 50 JHCA CCN1C(=O)/C(=C2\SC(=S)N(C[C@@H]3CCCO3)C2=O)c2cc(Br)ccc21 16730318 AAPCTTHFXHZRDU-ICFTUWFRSA-N 453.383 3.566 10 50 JHCA O=C1/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(F)cc2)SC(=S)N1CCS(=O)(=O)O 2533576 BJYVQMXEGPXDGX-PDGQHHTCSA-N 489.575 3.767 10 50 JHCA Cc1ccc2nc(N3CCC(C)CC3)c(/C=C3\SC(=S)N(C[C@H]4CCCO4)C3=O)c(=O)n2c1 1143611 CLDPEAOBULOIOD-UEXNTNOUSA-N 484.647 3.619 10 50 JHCA COc1ccc(CN2C(=O)c3cccc(N4CCN(Cc5ccc(OC)cc5O)CC4)c3C2=O)cc1 12052706 GKTTYSAAJAWMTL-UHFFFAOYSA-N 487.556 3.528 10 50 JHCA Cc1ccc(CNc2nc3ccccn3c(=O)c2/C=C2\SC(=S)N(C[C@H]3CCCO3)C2=O)cc1 16182817 UKPDDICJMNGXBH-RXWSAZGZSA-N 492.626 3.995 10 50 JHCA COc1cc(/C=C2\C(=O)NC(=S)N(c3ccc(Cl)cc3)C2=O)cc(Br)c1O 1198487 NAYZNAGXXKAJFP-WUXMJOGZSA-N 467.728 3.648 10 50 JHCA C[C@@H]1CCCCN1C(=O)Cn1cc(/C=C2/C(=O)NC(=O)N(Cc3cccs3)C2=O)c2ccccc21 16264762 YZGBUQQIRATGRY-OJSPLJLUSA-N 490.585 3.766 10 50 JHCA CN1C[C@H](c2ccccc2)[C@]2(SC(=S)N(Cc3ccco3)C2=O)[C@]12C(=O)Nc1ccccc12 169690435 WNNPRGGVTYMKOL-BTZRARBUSA-N 475.595 3.956 10 50 JHCA O=C(NCc1ccc(N2CCOCC2)c(F)c1)Nc1ccccc1CS(=O)(=O)c1ccccc1 731116459 OFVRWIKPCWRYMG-UHFFFAOYSA-N 483.565 3.958 10 50 JHCA CC[C@@H](C)N1C(=O)/C(=C2/C(=O)N(CC(=O)NCCc3ccccc3)c3ccccc32)SC1=S 2695630 UYFSWTBCISEURS-YIYXVTKBSA-N 479.627 3.762 10 50 JHCA O=C1NC(=S)S/C1=C\c1ccc(OC(=O)c2ccccc2I)cc1 22064615 HEAKSUIDJIKJMJ-ZROIWOOFSA-N 467.309 3.999 10 50 JHCA O=C1N[C@@](c2ccccn2)(C2CCN(Cc3ccccc3O)CC2)C(=O)N1CCc1cccs1 11910718 FOHZSLONNWNJJZ-AREMUKBSSA-N 476.602 3.751 10 50 JHCA O=C1/C(=C/c2c(NCc3ccccc3)nc3ccccn3c2=O)SC(=S)N1C[C@@H]1CCCO1 13427013 MEFZNOTYLPSBJV-NFBGKYEXSA-N 478.599 3.687 10 50 JHCA Cc1c(C(c2ccc(O)c(O)c2)c2c(C)n(C)n(-c3ccccc3)c2=O)c(=O)n(-c2ccccc2)n1C 13600714 SXXAOSNBGRKTRW-UHFFFAOYSA-N 496.567 3.874 10 50 JHCA Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccc(O)c([C@@H](C(=O)C(C)C)C(=O)C(F)(F)F)c1 100985044 CQSNEPOXNVSVJH-KRWDZBQOSA-N 488.440 3.850 10 50 JHCA COc1cc(N2CCOCC2)ccc1/C=C1/C(=O)N(c2ccc(C)c(C)c2)C(=S)N=C1O 1153021 VEHCUHJNDQTZCK-DEDYPNTBSA-N 451.548 3.820 10 50 JHCA O=C1NN(c2ccccc2)C(=O)/C1=C/c1cc([N+](=O)[O-])ccc1OCCCOc1ccccc1 9679203 YNVDQJFWTMMVJX-OQKWZONESA-N 459.458 3.904 10 50 JHCA COc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(CC(=O)O)C2=O)cc1OC 13092543 RXMNDEUYTHNCRI-ODLFYWEKSA-N 481.555 3.842 10 50 JHCA O=C1[C@@H]2[C@@H](c3ccc(Br)cc3)OC3(C(=O)c4ccccc4C3=O)[C@@H]2C(=O)N1C1CCCC1 22781585 XIBYKSHWZINEJT-SLFFLAALSA-N 494.341 3.882 10 50 JHCA Cc1cc(C)n(CCNC(=O)CCn2c3c(c4ccccc42)CCn2c-3nc3ccccc3c2=O)n1 888105167 YPRRQUHSRQULQX-UHFFFAOYSA-N 480.572 3.594 10 50 JHCA CCOc1ccc(N2C(=O)/C(=C/c3cc(Br)ccc3OC)C(=O)NC2=S)cc1 2878706 SKAJEVSHCOCZCM-LFIBNONCSA-N 461.337 3.688 10 50 JHCA COC(=O)C1=C(C)N(C[C@@H]2CCCO2)C(=O)/C1=C\c1cc(C)n(-c2ccccc2C(=O)OC)c1C 1053706 LAKUDNKBKFWZTQ-ALFKQNEGSA-N 478.545 3.732 10 50 JHCA COc1ccc(/C=C2\C(=O)NC(=O)N(c3cc(C)cc(C)c3)C2=O)cc1I 1207517 HWZLHWFZXKDUJP-OQLLNIDSSA-N 476.270 3.583 10 50 JHCA CCOC(=O)c1ccc(NC(=O)CCN2C(=O)/C(=C/c3ccc4c(c3)OCO4)SC2=S)cc1 1767778 JLMDPUGJVGWRKQ-UNOMPAQXSA-N 484.555 3.822 10 50 JHCA O=C1NC(=O)C(=Cc2ccc(Oc3ccc(C(F)(F)F)cc3[N+](=O)[O-])c(Cl)c2)C(=O)N1 13551202 QCFMHOZVXQURPE-UHFFFAOYSA-N 455.732 3.809 10 50 JHCA CN(C)C[C@@H]1CCn2c(cc3ccc(C4=C(c5cn(C)c6ccccc56)C(=O)NC4=O)cc32)C1 15020101 MJZPKYUVFUQNEV-QGZVFWFLSA-N 452.558 3.824 10 50 JHCA in-vitro COc1ccc(N2CCN(C(=O)c3ccc(N(Cc4ccccc4C)S(C)(=O)=O)cc3)CC2)cc1 1131381 NJBUABWKKXUHTC-UHFFFAOYSA-N 493.629 3.932 10 50 JHCA COc1cc(N2C(=O)NC(=O)/C(=C\c3ccc(OC)c(Br)c3)C2=O)c(OC)cc1Cl 15769347 CDBGPNRNYUJOIY-IZZDOVSWSA-N 495.713 3.795 10 50 JHCA CCCCCCN1C(=O)NC(=O)C(=Cc2c(C)c3cc4c5c(c3oc2=O)CCCN5CCC4)C1=O 2049251955 QGGDNCUFYVGABC-UHFFFAOYSA-N 477.561 3.842 10 50 JHCA biogenic COc1cc(/C=C2\C(=O)NC(=S)N(c3ccc(C)cc3)C2=O)cc(Br)c1OC 1195798 MEIQLTGPUUJBJJ-RIYZIHGNSA-N 461.337 3.606 10 50 JHCA COc1cc(/C=C2\C(=O)NC(=O)N(c3cccc(Br)c3)C2=O)ccc1OC(C)C 1185895 NFWAKMDOVRQFBB-CXUHLZMHSA-N 459.296 3.911 10 50 JHCA CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(N(CC)CC)cc3)c(=O)n2[C@H]1c1ccccc1 2075564 UNEUHONDHJCLEF-INOOMSPWSA-N 475.614 3.645 10 50 JHCA COc1ccccc1[C@@H]1OC2(C(=O)c3ccccc3C2=O)[C@H]2C(=O)N(c3ccccc3C)C(=O)[C@H]21 222211232 BLRHRHIMIOSVQB-ZLNRFVROSA-N 467.477 3.699 10 50 JHCA COCCCN1C(=O)/C(=C/c2c(NC3CCCCC3)nc3ccccn3c2=O)SC1=S 2533635 VZMSYMLSQLLWKG-VKAVYKQESA-N 458.609 3.677 10 50 JHCA COc1cccc(CN2C(=O)N[C@@](C)(C3CCN(Cc4cc(Cl)ccc4O)CC3)C2=O)c1OC 12004348 UXRVFSQKTZHMKP-VWLOTQADSA-N 487.984 3.786 10 50 JHCA O=C1N=C(N2CCOCC2)S/C1=C1\C(=O)N(Cc2ccccc2)c2ccc(Br)cc21 1463443 OPBLYRURJLONOC-HNENSFHCSA-N 484.375 3.669 10 50 JHCA Oc1ccccc1CN1CCC(c2nnc(SCCN3CCOCC3)n2Cc2ccccc2)CC1 12279180 VANVDMIRTPATGB-UHFFFAOYSA-N 493.677 3.836 10 50 JHCA COc1ccc(N2C(=O)[C@H]3[C@H](C2=O)C2(O[C@H]3c3cccc(I)c3)C(=O)c3ccccc3C2=O)cc1 239433182 XHZJVTAXFNBTMO-BDTNDASRSA-N 579.346 3.995 10 50 JHCA Cc1cccc(N2C(=O)NC(=O)/C(=C/c3cn(CC(=O)NCc4cccs4)c4ccccc34)C2=O)c1 16265053 CQFBUHZBKHNRGZ-XKZIYDEJSA-N 498.564 3.994 10 50 JHCA COc1ccc(CN2C(=O)c3cccc(N4CCN(Cc5cc(OC)ccc5O)CC4)c3C2=O)cc1 14885911 KFDYAFNKKDOYDX-UHFFFAOYSA-N 487.556 3.528 10 50 JHCA COCCN1C(=O)/C(=C2/C(=O)N(CC(=O)Nc3cc(C)ccc3C)c3ccccc32)SC1=S 16730349 DCOQSAYSUCGZPS-MRCUWXFGSA-N 481.599 3.507 10 50 JHCA COc1ccc(N2C(=O)[C@@H]3[C@@H](c4ccccc4F)OC4(C(=O)c5ccccc5C4=O)[C@H]3C2=O)cc1 101076112 KBFIMIHUVSWUHB-BHDDXSALSA-N 471.440 3.529 10 50 JHCA CCN1C(=O)/C(=C\c2nc3ccc(I)cc3c(=O)n2CC)c2ccccc21 8838034 UGBMCEUWOAKPJW-QINSGFPZSA-N 471.298 3.928 10 50 JHCA COc1ccc(/C=C2\C(=O)NC(=S)N(c3ccc(Br)cc3C)C2=O)c(OC)c1 1203885 LTNABNFCRZXOEM-OQLLNIDSSA-N 461.337 3.606 10 50 JHCA CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(N(C)C)cc3)c(=O)n2[C@H]1c1ccccc1Cl 4509012 SLZHOHNKZMOSEQ-FGGAIWKESA-N 482.005 3.518 10 50 JHCA Cc1cccn2c(=O)c(/C=C3\SC(=S)N(C[C@H]4CCCO4)C3=O)c(NCc3ccccc3)nc12 12601897 YKBNTYPAZZPYKS-RXWSAZGZSA-N 492.626 3.995 10 50 JHCA O=C1NN(c2cccc(Br)c2)C(=O)/C1=C/c1ccc(-c2cc([N+](=O)[O-])ccc2O)o1 36250250 PVNLGCGIXHUGOR-MHWRWJLKSA-N 470.235 3.784 10 50 JHCA CCN1C(=O)/C(=C/c2c(NC3CC(C)(C)NC(C)(C)C3)nc3ccc(C)cn3c2=O)SC1=S 2672075 DLHNKKBWYAGJTG-YVLHZVERSA-N 485.679 3.945 10 50 JHCA COC(=O)C[C@@H](C1=Cc2ccccc2OC1)c1c(O)n(CCc2ccc(O)c(O)c2)c(C)cc1=O 409413470 FNLLHQRIQYVVGR-FQEVSTJZSA-N 477.513 3.639 10 50 JHCA CC1=C(C(=O)Nc2ccccc2C(F)(F)F)[C@@H](c2ccc(N3CCOCC3)cc2)NC(=O)N1 9540119 FFTNHQQPGAGBHP-HXUWFJFHSA-N 460.456 3.809 10 50 JHCA Cc1ccc(N2C(=O)[C@@H]3[C@@H](c4cccc(F)c4)OC4(C(=O)c5ccccc5C4=O)[C@H]3C2=O)cc1 101837266 XUOKUWVPQGJENZ-BHDDXSALSA-N 455.441 3.829 10 50 JHCA Cc1ccccc1N1C(=O)C(=Cc2c(C)c3cc4c5c(c3oc2=O)CCCN5CCC4)C(=O)NC1=S 1857525752 UMBHGEQENQILSI-UHFFFAOYSA-N 499.592 3.940 10 50 JHCA CCCCN1C(=O)/C(=C/c2c(NCCCn3ccnc3)nc3c(C)cccn3c2=O)SC1=S 9327333 IWYDYUGIPOKUHF-JXAWBTAJSA-N 482.635 3.703 10 50 JHCA Cc1ccc(CN2C(=O)/C(=C/c3c(N4CCOCC4)nc4c(C)cccn4c3=O)SC2=S)cc1 1147270 QLTSRRMBKOHOEF-ZHZULCJRSA-N 492.626 3.549 10 50 JHCA Cc1ccc(N2C(=O)[C@H]3[C@H](C2=O)[C@@](Cc2c[nH]c4ccccc24)(C(=O)O)N[C@H]3c2ccccc2O)cc1 245325977 IKEAXQUWETZWMG-JLMYGFKKSA-N 495.535 3.698 10 50 JHCA CCN(CC)CCNC(=O)CCn1c2c(c3ccccc31)CCN1C(=O)c3ccccc3N(C)[C@@H]21 1775971245 HCNAMGYLXFMDEO-HHHXNRCGSA-N 473.621 3.636 10 50 JHCA CCN(CC)Cc1cc(NC[C@H](O)Cn2cnc3cc(Cl)c(Cl)cc3c2=O)ccc1O 4517555 ZSTRWVXGCAPPIJ-INIZCTEOSA-N 465.381 3.724 10 50 JHCA COc1cc(-c2nc(-c3cc(O)c(O)c(OC)c3)[nH]c2-c2oc(C)cc(=O)c2O)ccc1O 1857526375 CYDHUZWZQBZHBW-UHFFFAOYSA-N 452.419 3.512 10 50 JHCA O=C1/C(=C/c2ccc3c(c2)OCO3)SC(=S)N1CCC(=O)N1CCCc2ccccc21 1172919 MDEJJIJIKPEMRU-MOSHPQCFSA-N 452.557 3.986 10 50 JHCA COc1cc2c(cc1OC)[C@H](c1ccccc1O)N([C@H]1CC(=O)N(c3ccccc3)C1=O)CC2 137843189 NAMUXVGCWMQULM-LVXARBLLSA-N 458.514 3.689 10 50 JHCA CC(=O)C(C(C)=O)c1cc(NS(=O)(=O)c2ccccc2)ccc1NS(=O)(=O)c1ccccc1 822119 MZVPTQQLBLFTFQ-UHFFFAOYSA-N 486.571 3.550 10 50 JHCA Cc1ccc(/C=C2/SC(=S)N(CCC(=O)N3CCN(c4ccccc4)CC3)C2=O)cc1 1183365 KGKMQGGZYZGXQX-HEHNFIMWSA-N 451.617 3.935 10 50 JHCA O=C1/C(=C\c2cn(-c3ccccc3)nc2-c2ccccc2)SC(=S)N1[C@@H]1CCS(=O)(=O)C1 1107433 KRXPYMYTXNKEIY-CVNFFVDQSA-N 481.624 3.928 10 50 JHCA Cc1cc(/C=C2\C(=O)N(C)C(=S)N(c3ccccc3)C2=O)c(C)n1-c1ccc2c(c1)OCO2 2968668 IRTFMOXOTQTOIZ-UDWIEESQSA-N 459.527 3.996 10 50 JHCA CC1=NN(c2ccc(C)cc2)C(=O)/C1=C\Nc1ccc(S(=O)(=O)Nc2nc(C)cc(C)n2)cc1 100500655 LDAXIOVWSMNPCE-HMAPJEAMSA-N 476.562 3.921 10 50 JHCA COc1ccc(N2C(=O)[C@@H]3[C@@H](c4ccc(C)cc4)OC4(C(=O)c5ccccc5C4=O)[C@H]3C2=O)cc1 101098334 WCCKDZFDMXUZSR-YTFSRNRJSA-N 467.477 3.699 10 50 JHCA CC(=O)N1CCN(c2ccc(CN3[C@@H](C)CC[C@H](c4ccccc4)S3(=O)=O)c(F)c2)CC1 219892333 WLCIIQPUMOJJOF-MHECFPHRSA-N 459.587 3.550 10 50 JHCA in-vitro CCOC(=O)N1CCN(C(=O)CCCN2C(=O)/C(=C\c3ccccc3Cl)SC2=S)CC1 8820685 FOUGYKYLEBSCJK-SAPNQHFASA-N 482.027 3.622 10 50 JHCA CCc1c(C(=O)N2CCN(c3ccc(OC)cc3)CC2)c(=O)cc(C)n1Cc1cccs1 14994675 GHMQVAVHWUUYLL-UHFFFAOYSA-N 451.592 3.800 10 50 JHCA COC(=O)C[C@H](c1ccc(SC)cc1)c1c(O)n(CCc2ccc(O)c(O)c2)c(C)cc1=O 409414415 VEXASYPMJZUPMW-LJQANCHMSA-N 469.559 3.933 10 50 JHCA COc1ccc(NC(=O)CN2C(=O)/C(=C3\SC(=S)N(CC(C)C)C3=O)c3ccccc32)cc1 13810511 MSJCWXMHIKSMGU-MRCUWXFGSA-N 481.599 3.908 10 50 JHCA C[C@@H]1C[C@@H](C)CN(c2nc3ccccn3c(=O)c2/C=C2/SC(=S)N(C[C@H]3CCCO3)C2=O)C1 252441412 UICGYMWJRHNAJH-FJNZMRRLSA-N 484.647 3.557 10 50 JHCA COC(=O)C[C@H](c1cc(F)c(F)c(F)c1)c1c(O)cc(C)n(CCc2ccc(O)c(O)c2)c1=O 253412859 SHARMCJBHPPUAF-OAHLLOKOSA-N 477.435 3.629 10 50 JHCA COC(=O)COc1ccc(/C=C2/C(=O)N(c3ccc(C(C)C)cc3)C(=O)N=C2O)cc1OC 8737850 DUEPCOQIIJCNKS-WOJGMQOQSA-N 452.463 3.877 10 50 JHCA CCCN1C(=O)/C(=C/c2c(NCCc3ccccc3)nc3ccccn3c2=O)SC1=S 1103728 DCODDIUUXYPAEB-SDXDJHTJSA-N 450.589 3.960 10 50 JHCA O=C(O)COc1ccc(Br)cc1/C=C1\SC(=S)N(Cc2cccnc2)C1=O 8916003 IYCJJVVXEHZJHE-CHHVJCJISA-N 465.350 3.709 10 50 JHCA in-vitro O=C(Cn1c2c(c3ccccc31)CCn1c-2nc2ccccc2c1=O)Nc1ccc(-c2nc[nH]n2)cc1 888104060 YJVLYRRUYRJZMQ-UHFFFAOYSA-N 487.523 3.998 10 50 JHCA CC(C)Nc1nc2ccccn2c(=O)c1/C=C1\SC(=S)N(CCc2ccccc2)C1=O 1246573 WFSZDCJAKFYRAN-JXAWBTAJSA-N 450.589 3.959 10 50 JHCA CCOCCCN1C(=O)/C(=C\c2c(N3CCC(C)CC3)nc3c(C)cccn3c2=O)SC1=S 12621463 MOURTYROJDBRSD-XDJHFCHBSA-N 486.663 3.867 10 50 JHCA C[C@H]1C[C@@H](C)CN(c2nc3ccccn3c(=O)c2/C=C2\SC(=S)N(C[C@@H]3CCCO3)C2=O)C1 28467527 UICGYMWJRHNAJH-QHAAJSESSA-N 484.647 3.557 10 50 JHCA COc1ccc2c3c(n(NC(=O)c4cc(CC(C)C)[nH]n4)c(=O)c2c1OC)-c1ccccc1C3=O 824519512 VVQVSCUSMARHQG-UHFFFAOYSA-N 472.501 3.536 10 50 JHCA CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(N(C)C)cc3)c(=O)n2[C@@H]1/C=C/c1ccccc1 2056622 AAXNSNCLZXZSSA-HDCQRUJLSA-N 473.598 3.529 10 50 JHCA COC(=O)COc1c(Cl)cc(/C=C2/C(=O)N(c3ccccc3)C(=S)N=C2O)cc1OC 13913927 XVKKGWVUFLYEGD-RIYZIHGNSA-N 460.895 3.572 10 50 JHCA Cc1cccc([C@@H]2OC3(C(=O)c4ccccc4C3=O)[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]23)c1 16667025 OCQKYZZHUNJELP-VJBWXMMDSA-N 451.478 3.686 10 50 JHCA Cc1ccccc1[C@@H]1OC2(C(=O)c3ccccc3C2=O)[C@H]2C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)[C@@H]21 101017308 PZTNURQIDVAMBH-BDTNDASRSA-N 482.448 3.598 10 50 JHCA Cc1cccc(N2C(=O)[C@@H]3[C@H](c4ccccc4O)N[C@](Cc4c[nH]c5ccccc45)(C(=O)O)[C@@H]3C2=O)c1 229889030 PMFCFDUUWAOEOT-MGQBIDJDSA-N 495.535 3.698 10 50 JHCA COc1ccc(N2C(=O)[C@H]3[C@H](C2=O)C2(O[C@H]3c3ccc(C)cc3)C(=O)c3ccccc3C2=O)c(OC)c1 245242182 ICFSGODBETXKSV-VXNXHJTFSA-N 497.503 3.707 10 50 JHCA CCc1ccc(N2C(=O)/C(=C/c3cc(Cl)c(OCC(=O)O)c(Cl)c3)C(=O)NC2=S)cc1 2909023 AWTPJVBCANENNU-VGOFMYFVSA-N 479.341 3.851 10 50 JHCA C[C@@H](NC(=O)c1cc(S(=O)(=O)N(C)C)c(Cl)cc1Cl)c1ccc(N2CCOCC2)cc1 12401871 XFBMAUVHUYEDDO-CQSZACIVSA-N 486.421 3.571 10 50 JHCA CC[C@@H](C)N1C(=O)/C(=C\c2c(NC[C@H]3CCCO3)nc3c(C)cccn3c2=O)SC1=S 39729203 XHEGALNPEGEXHT-DSWHRGLISA-N 458.609 3.594 10 50 JHCA COc1ccc2c3c(n(NC(=O)[C@@H]4CCOC(C)(C)C4)c(=O)c2c1OC)-c1ccccc1C3=O 824519515 WADKEHIPKGKKDE-CQSZACIVSA-N 462.502 3.505 10 50 JHCA biogenic O=C(NN1C(=O)/C(=C/c2cccc(Br)c2)SC1=S)c1cccc([N+](=O)[O-])c1 1230977 MGQMMXWKSDZSOS-ZSOIEALJSA-N 464.322 3.904 10 50 JHCA CCOc1cc(C=C2C(=O)N(C)C(=O)N(C)C2=O)cc(Br)c1OCc1ccccc1 2878373 VSGDGRPXRPQGCS-UHFFFAOYSA-N 473.323 3.861 10 50 JHCA COCCn1c(C)cc(=O)c(C(=O)NCc2ccc3c(c2)CCCN3C)c1CC1CCCC1 12208544 FJDIMMSOSOCCEI-UHFFFAOYSA-N 451.611 3.848 10 50 JHCA CN1c2ccccc2C(=O)N2CCc3c(n(CC(=O)N[C@@H](C(=O)O)c4ccccc4)c4ccccc34)[C@@H]21 1775942372 FXAAYYJDPLOBIW-XNMGPUDCSA-N 494.551 3.730 10 50 JHCA CC[C@H](C)c1ccc(OCCOc2ccc(C=C3C(=O)NC(=S)NC3=O)cc2OC)cc1 2948072 VNCUKAFITBCFPM-HNNXBMFYSA-N 454.548 3.581 10 50 JHCA COCCN1C(=O)N(Cc2ccccc2)C2(CCN(C/C=C/c3ccc(N(C)C)cc3)CC2)C1=O 14748997 VXKQACUEBIHQRT-JXMROGBWSA-N 476.621 3.711 10 50 JHCA CC1=NN(c2ccc(S(N)(=O)=O)cc2)C(=O)/C1=C\c1ccc(-c2ccc(Cl)c([N+](=O)[O-])c2)o1 15746249 KIOJTTPERIDXDG-BOPFTXTBSA-N 486.893 3.962 10 50 JHCA O=C(Cn1cc(/C=C2/C(=O)NC(=O)N(Cc3ccccc3)C2=O)c2ccccc21)NCc1cccs1 16266246 BXWHEAPATYSUPS-XKZIYDEJSA-N 498.564 3.681 10 50 JHCA COc1ccccc1/C=C1/SC(=S)N(CCC(=O)N2CCN(c3ccccc3)CC2)C1=O 22276319 PGKKDXFGILSFJD-HEHNFIMWSA-N 467.616 3.635 10 50 JHCA CCOc1ccccc1N1C(=O)[C@H]2[C@H](C1=O)C1(O[C@H]2c2ccccc2)C(=O)c2ccccc2C1=O 239306291 GRFMIDRYNOVTIM-ZRBLBEILSA-N 467.477 3.780 10 50 JHCA COc1ccc(S(=O)(=O)Nc2cc(S(=O)(=O)c3ccc(Cl)cc3)c(O)cc2C)cc1 1071981 UBVWFQOBCAAJRP-UHFFFAOYSA-N 467.952 3.996 10 50 JHCA COc1ccc(CCN2C(=O)N=C(O)/C(=C\c3c(C)[nH]c4ccc([N+](=O)[O-])cc34)C2=O)cc1OC 1138793 SPKYPMCCSZZGCJ-LDADJPATSA-N 478.461 3.947 10 50 JHCA O=C1NN(c2ccc(Br)cc2)C(=O)/C1=C\c1ccc(-c2ccccc2C(=O)O)o1 15821764 LCMUNKIQGYHHNV-BOPFTXTBSA-N 453.248 3.869 10 50 JHCA O=C1NC(=S)NC(=O)C1=Cc1cc(Cl)ccc1OCc1ccc(Br)cc1 1172103 FZKRRNYSHSIAJX-UHFFFAOYSA-N 451.729 3.596 10 50 JHCA CCOc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(Br)c(C)c3)C2=O)ccc1OC 1210650 JNRNZJKFXLJVRU-XNTDXEJSSA-N 459.296 3.831 10 50 JHCA CCNc1nc2ccccn2c(=O)c1/C=C1/SC(=S)N(CCc2ccc(OC)c(OC)c2)C1=O 16247702 ZQEYCSIIOIFCQG-XMHGGMMESA-N 496.614 3.587 10 50 JHCA COCCCN1C(=O)/C(=C\c2ccc(OCC(=O)Nc3ccc(F)cc3)cc2)C(C(=O)OC)=C1C 2864006 HTSCBNHKYZPFAJ-JCMHNJIXSA-N 482.508 3.552 10 50 JHCA CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(Cl)cc3)c(=O)n2[C@H]1c1ccc(N(C)C)cc1 2472795 ORVGKKKWWGGEGH-PZHBDVNGSA-N 482.005 3.518 10 50 JHCA CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(N(C)C)cc3)c(=O)n2[C@H]1/C=C/c1ccccc1 6151069 AAXNSNCLZXZSSA-ZAEMVJPLSA-N 473.598 3.529 10 50 JHCA O=C(Cn1c2c(c3ccccc31)CCn1c-2nc2ccccc2c1=O)NC[C@H]1CCCN2CCCC[C@@H]12 888104064 YWTKMCGHBNRFJE-NLFFAJNJSA-N 495.627 3.955 10 50 JHCA C[C@H]1CN(c2ccc(CNC(=O)COC(=O)CCC(=O)c3ccc4c(c3)CCC4)cc2F)C[C@H](C)O1 918990631 CTEZXKYPVTUQHT-OALUTQOASA-N 496.579 3.751 10 50 JHCA CN(C)c1ccc(-c2nc3ncc(Cl)c(N4CCN(CC(=O)Nc5nccs5)CC4)c3[nH]2)cc1 28824607 QYKHWEFPFAGNEV-UHFFFAOYSA-N 497.028 3.562 10 50 JHCA in-vitro CCNc1nc2c(C)cccn2c(=O)c1/C=C1/SC(=S)N(CCc2ccc(OC)cc2)C1=O 16265817 NFOAUEPKTNSGHK-XMHGGMMESA-N 480.615 3.887 10 50 JHCA O=C1NC(=S)NC(=O)C1=C/C=C/c1cc(Br)ccc1OCc1ccccc1F 828941868 HSYTVBSCDZMLOR-HWKANZROSA-N 461.312 3.638 10 50 JHCA COc1cc(/C=C2\SC(=S)N([C@H](Cc3ccccc3)C(=O)O)C2=O)cc(OC)c1OC 1806827 JQXGOHPBBOMBJR-PWDRBQJJSA-N 459.545 3.610 10 50 JHCA CC[C@@]1(C2CCN(Cc3ccc(N(C)C)cc3)CC2)NC(=O)N(CCc2scnc2C)C1=O 11787103 JGCASRHUAXBKDO-VWLOTQADSA-N 469.655 3.673 10 50 JHCA CCCCCN1C(=O)/C(=C\c2c(N3CCN(CC)CC3)nc3c(C)cccn3c2=O)SC1=S 13551328 FGDBJDXETGOURP-KNTRCKAVSA-N 485.679 3.536 10 50 JHCA O=S(=O)(O)c1cc(O)c2c(O)c(/N=N/c3cc(Cl)ccc3O)c(S(=O)(=O)O)cc2c1 4261852 KBLPVLOHGYMDQP-VHEBQXMUSA-N 474.856 3.519 10 50 JHCA in-vitro COc1cc(Br)cc(/C=C2\C(=O)NC(=O)N(c3cc(C)cc(C)c3)C2=O)c1OC 9891809 XVTKYBZDJGJYGI-CXUHLZMHSA-N 459.296 3.750 10 50 JHCA O=C1NC(=O)N(c2cccc(Cl)c2Cl)C(=O)/C1=C/c1ccc(I)o1 1211963 KFQVORZUUVNZMP-SOFGYWHQSA-N 477.041 3.857 10 50 JHCA CCOc1cc(C=C2C(=O)NC(=O)NC2=O)cc(Cl)c1OCCOc1cc(C)cc(C)c1 2978140 QPMGISFXALTTRS-UHFFFAOYSA-N 458.898 3.563 10 50 JHCA O=C1NC(=O)N(c2ccc(C(=O)O)cc2)C(=O)/C1=C/c1ccccc1OCc1ccc(F)cc1 2989821 ILHDOYQHYOYQNO-DEDYPNTBSA-N 460.417 3.769 10 50 JHCA COc1cccc(OCCCOc2ccc(/C=C3\C(=N)N4N=CSC4=NC3=O)cc2OC)c1 16265740 HCWRXKMVWLUDMX-DSBLIHRRSA-N 466.519 3.801 10 50 JHCA CN1C(=O)/C(=C\c2c(N3CCN(c4cccc(Cl)c4)CC3)nc3ccccn3c2=O)SC1=S 33313615 DNDZVBLASZGHOG-NBVRZTHBSA-N 498.033 3.506 10 50 JHCA COc1ccc(/C=C2\C(=O)NC(=O)N(c3cc(C(F)(F)F)ccc3Cl)C2=O)cc1C(=O)O 2962907 SNOBFEFWJDTWBN-KPKJPENVSA-N 468.771 3.732 10 50 JHCA COc1ccc(N2CCN(C(=O)CN(Cc3ccccc3)S(=O)(=O)c3ccc(C)cc3)CC2)cc1 16193624 GTHMSXATTDNMJL-UHFFFAOYSA-N 493.629 3.543 10 50 JHCA COc1ccccc1[C@@H]1OC2(C(=O)c3ccccc3C2=O)[C@@H]2C(=O)N(c3ccccc3C)C(=O)[C@H]12 18069200 BLRHRHIMIOSVQB-VABKMULXSA-N 467.477 3.699 10 50 JHCA C[C@H]1C[C@@H](C)CN(c2nc3ccccn3c(=O)c2/C=C2/SC(=S)N(C[C@@H]3CCCO3)C2=O)C1 13619052 UICGYMWJRHNAJH-IBJVWZFESA-N 484.647 3.557 10 50 JHCA Cc1cccc([C@@H]2OC3(C(=O)c4ccccc4C3=O)[C@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]32)c1 101832976 OCQKYZZHUNJELP-ZRBLBEILSA-N 451.478 3.686 10 50 JHCA COC(=O)c1ccc(/C=C2\SC(=S)N(NC(=O)c3ccccc3Br)C2=O)cc1 13775595 XNUYCQSEJJPXCW-GDNBJRDFSA-N 477.361 3.782 10 50 JHCA C[C@@H](Oc1ccc(/C=C2\C(=O)NC(=S)N(c3cccc(Cl)c3Cl)C2=O)cc1)C(=O)O 2981786 TXZVJSOGFGMSTM-QQMDNXKGSA-N 465.314 3.677 10 50 JHCA CC(C)N1C(=O)/C(=C\c2c(N(C)Cc3ccccc3)nc3ccccn3c2=O)SC1=S 8768446 FOEZCXVAOMAWCZ-QGOAFFKASA-N 450.589 3.941 10 50 JHCA COCCCNc1nc2ccccn2c(=O)c1/C=C1\SC(=S)N(Cc2ccc(OC)cc2)C1=O 8769023 CWJWPXKNKVRJES-RGEXLXHISA-N 496.614 3.553 10 50 JHCA Cc1cc(C(=O)N2CCC[C@H]([C@H]3C[C@@H](N)CCO3)C2)c(C)n1-c1ccc(Br)cn1 1775988974 WKJFPVXVFMNZMC-XKGZKEIXSA-N 461.404 3.610 10 50 JHCA C[C@H](Oc1ccc(/C=C2/C(=O)N(c3cccc(Br)c3)C(=O)N=C2O)cc1)C(=O)O 15821423 DZPGIJLEHXHLSI-UJFYRASASA-N 459.252 3.808 10 50 JHCA COc1cc(/C=C2\C(=N)N3N=CSC3=NC2=O)cc(Br)c1OC(=O)c1ccco1 8959066 FITIOVTYGLTQMH-PVWVFUOQSA-N 475.280 3.519 10 50 JHCA Cc1c(NC(=O)CCN2C(=O)/C(=C\c3cccs3)SC2=S)c(=O)n(-c2ccccc2)n1C 9404767 WOUUDULSOCHBGJ-GHRIWEEISA-N 484.628 3.776 10 50 JHCA Cc1cccn2c(=O)c(/C=C3\SC(=S)N(C(C)C)C3=O)c(NCc3ccc4c(c3)OCO4)nc12 2390571 WOUUZRXBVIKZNT-GRSHGNNSSA-N 494.598 3.953 10 50 JHCA COc1cc(/C=C2\SC(=S)N(c3c(C)n(C)n(-c4ccccc4)c3=O)C2=O)cc(OC)c1OC 1196046 RRSSKBPHFGKSDU-UYRXBGFRSA-N 497.598 3.916 10 50 JHCA Cc1c(N2C(=O)/C(=C/c3cc([N+](=O)[O-])ccc3O)SC2=S)c(=O)n(-c2ccccc2)n1C 2268341 ZGIBPKIPCNDJMY-BOPFTXTBSA-N 468.516 3.504 10 50 JHCA COc1ccc2c(c1)C=C[C@@H]1[C@@H]3C(=O)N(c4ccc(OC(C)=O)cc4)C(=O)[C@@H]3[C@@H](C(=O)C(C)(C)C)N21 227295816 WKTXWPNXJGTXFN-SBFWRKJZSA-N 488.540 3.626 10 50 JHCA CCOc1ccc(N2C(=O)[C@H]3[C@H](C2=O)C2(O[C@H]3c3ccc(F)cc3)C(=O)c3ccccc3C2=O)cc1 248376593 CZZJCQPLINEEBE-ZRBLBEILSA-N 485.467 3.920 10 50 JHCA CCN1C(=O)/C(=C2\SC(=S)N(C[C@H]3CCCO3)C2=O)c2cc(Br)ccc21 16730319 AAPCTTHFXHZRDU-PHIZWAGYSA-N 453.383 3.566 10 50 JHCA COc1ccc(N2C(=O)NC(=O)/C(=C/c3ccc(-c4ccc(OC)cc4[N+](=O)[O-])o3)C2=O)cc1 6645260 XNOUEKKJXPPLFG-WQRHYEAKSA-N 463.402 3.538 10 50 JHCA CCN(CC)CCOC(=O)c1ccc(N/C=C2/C(=O)NC(=O)N(c3c(C)cc(C)cc3C)C2=O)cc1 100369345 LOOQHJJVAOCGSH-JWGURIENSA-N 492.576 3.689 10 50 JHCA COc1ccc(N2C(=O)[C@@H]3[C@H](c4ccc(C)cc4)OC4(C(=O)c5ccccc5C4=O)[C@@H]3C2=O)cc1OC 18116144 UNNPNGIHDYOYIK-HJOGWXRNSA-N 497.503 3.707 10 50 JHCA COc1ccccc1N1C(=O)[C@@H]2[C@@H](c3ccccc3C)OC3(C(=O)c4ccccc4C3=O)[C@@H]2C1=O 18137897 VCSFDLJBNIZNML-RJGXRXQPSA-N 467.477 3.699 10 50 JHCA COCCN1C(=O)/C(=C/c2c(NCc3ccc(C)cc3)nc3c(C)cccn3c2=O)SC1=S 2390537 RNUHDZPKVVOICW-UYRXBGFRSA-N 480.615 3.771 10 50 JHCA COc1ccc(N2CCN(C(=O)C[C@@]3(c4ccccc4F)CC(=O)N(C4CCCC4)C3=O)CC2)cc1 11787355 ARYILIKZFPAAPW-NDEPHWFRSA-N 493.579 3.513 10 50 JHCA O=C(O)CCN1C(=O)/C(=C2/C(=O)N(Cc3ccc(Cl)cc3)c3ccccc32)SC1=S 16700979 XBHGKWUACLKKQC-ZCXUNETKSA-N 458.948 3.933 10 50 JHCA COc1ccccc1N1C(=O)[C@@H]2[C@@H](c3ccccc3C)OC3(C(=O)c4ccccc4C3=O)[C@H]2C1=O 101099767 VCSFDLJBNIZNML-YTFSRNRJSA-N 467.477 3.699 10 50 JHCA Cc1cc(C)n(-c2ccc(NC(=O)NCc3ccc(N4CCC[C@H](C(N)=O)C4)cc3)cc2F)n1 918038495 UPRQBYVWHHROED-IBGZPJMESA-N 464.545 3.652 10 50 JHCA Cn1ccnc1SCCNC1CCN(c2cccc(NS(=O)(=O)c3ccc(F)cc3)c2)CC1 12246107 SMDFGHWRDRGVTR-UHFFFAOYSA-N 489.642 3.711 10 50 JHCA O=C(CCCN1C(=O)/C(=C/c2ccc3c(c2)OCO3)SC1=S)NCCc1ccccc1 1166765 FTWNTCFEFHNKPK-ZHZULCJRSA-N 454.573 3.756 10 50 JHCA CCOc1cccc(N2C(=O)/C(=C/c3cc(Br)c(O)c(OCC)c3)C(=O)NC2=S)c1 852817 DYDHGUXFLJNKKR-OVCLIPMQSA-N 491.363 3.783 10 50 JHCA CCOCCCN1C(=O)/C(=C\c2c(N3CCCCC3)nc3c(C)cccn3c2=O)SC1=S 9373047 FVYQEDPRUSXOIL-OBGWFSINSA-N 472.636 3.621 10 50 JHCA CNC(=O)c1cccc(NC(=O)Cn2c3c(c4ccccc42)CCN2C(=O)c4ccccc4N(C)[C@H]32)c1 1775971757 MLMFJLJXXIATPG-NDEPHWFRSA-N 493.567 3.787 10 50 JHCA CCOc1cc(C=C2C(=O)NC(=S)NC2=O)cc(Br)c1OCc1ccc(Cl)cc1 2916726 YBDKAJWWYLFOBF-UHFFFAOYSA-N 495.782 3.995 10 50 JHCA Cc1cccc(N2C(=O)[C@H]3[C@H](C2=O)C2(O[C@H]3c3ccccc3)C(=O)c3ccccc3C2=O)c1C 101481540 OBJXDUOCWHRHAW-ZRBLBEILSA-N 451.478 3.999 10 50 JHCA COc1cc(S(=O)(=O)O)c(C)cc1N=Nc1c(O)ccc2cc(S(=O)(=O)O)ccc12 253639021 UQWIHFJXDRNUDP-UHFFFAOYSA-N 452.466 3.771 10 50 JHCA COc1ccccc1C(=O)Nc1cccc(N2CCC(N3CCN(c4cnccn4)CC3)CC2)c1 12190334 WWOBSHISPJFYTJ-UHFFFAOYSA-N 472.593 3.529 10 50 JHCA COc1ccc(OCCOc2ccc(/C=C3/C(=O)NC(=O)N(c4ccccc4)C3=O)cc2)cc1 15800250 OURUFFYSELZVAL-QJOMJCCJSA-N 458.470 3.819 10 50 JHCA CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(N(C)C)cc3)c(=O)n2[C@H]1c1ccc(SC)cc1 28629655 UJYHZMNWTKFCRW-QFVBLGFASA-N 493.654 3.586 10 50 JHCA COc1ccccc1N1C(=O)[C@@H]2[C@@H](c3cccc(C)c3)OC3(C(=O)c4ccccc4C3=O)[C@@H]2C1=O 8432721 WNOBUWCXKKCFJY-RJGXRXQPSA-N 467.477 3.699 10 50 JHCA O=C1[C@@H]2[C@@H](c3ccc(F)cc3)OC3(C(=O)c4ccccc4C3=O)[C@@H]2C(=O)N1Cc1ccccc1 100367091 SDJUDUGVJCRDCE-FDFHNCONSA-N 455.441 3.516 10 50 JHCA CCN1C(=O)/C(=C2/C(=O)N(CC(=O)Nc3ccc(C)cc3C)c3ccccc32)SC1=S 16729623 QUBICQGOSIYXAP-VXPUYCOJSA-N 451.573 3.880 10 50 JHCA O=C1/C(=C/c2c(NC[C@H]3CCCO3)nc3ccccn3c2=O)SC(=S)N1Cc1ccccc1 1302920 DCZHYLAWJRAVER-MCRQTXEHSA-N 478.599 3.687 10 50 JHCA Cc1ccc(N2C(=O)NC(=O)/C(=C\c3ccccc3OCc3cccc(C(=O)O)c3)C2=O)cc1 2826478 WXBPINHDNXKEBH-KGENOOAVSA-N 456.454 3.939 10 50 JHCA O=C1NC(=O)N(Cc2ccccc2)C(=O)/C1=C/c1ccc(OCCOCCOc2ccccc2)cc1 22310738 RRJSIHOGACVJLG-NCELDCMTSA-N 486.524 3.823 10 50 JHCA COC(=O)CC[C@H]1CN(Cc2ccccc2O)CC[C@H]1N1CCc2cc(OC)c(OC)cc2C1 299791384 FAIXMBONURFOAV-NZQKXSOJSA-N 468.594 3.611 10 50 JHCA O=C1/C(=C/c2c(NCCCn3ccnc3)nc3ccccn3c2=O)SC(=S)N1C1CCCCC1 8859811 KFJFVUTZRSXENX-CYVLTUHYSA-N 494.646 3.927 10 50 JHCA CCOc1c(Br)cc(/C=C2/C(=O)NN(c3cccc(Cl)c3)C2=O)cc1OC 15659918 RMKSTCWSKQVCOQ-AUWJEWJLSA-N 451.704 3.971 10 50 JHCA CCOC(=O)COc1c(Cl)cc(/C=C2\C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)cc1Cl 22135381 WVWPJZVZBOUTBC-OVCLIPMQSA-N 477.300 3.910 10 50 JHCA COc1ccc(N2CCN(CC(=O)Nc3ccc([N+](=O)[O-])cc3C(=O)c3ccccc3)CC2)cc1 55526419 OIVFQSQESIDQAU-UHFFFAOYSA-N 474.517 3.595 10 50 JHCA Cc1ccccc1[C@@H]1OC2(C(=O)c3ccccc3C2=O)[C@H]2C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)[C@H]21 101017303 PZTNURQIDVAMBH-VSKRKVRLSA-N 482.448 3.598 10 50 JHCA O=C(NC[C@H]1CN(c2ncnn3cccc23)Cc2ccccc21)c1cncc2ccc(F)cc12 1875358926 NISWLFBWYDIYSS-IBGZPJMESA-N 452.493 3.950 10 50 JHCA CC(C)c1ccc(N2C(=O)NC(=O)/C(=C/c3ccc(I)o3)C2=O)cc1 4471514 CAAYGEVQEPHBHQ-ZROIWOOFSA-N 450.232 3.674 10 50 JHCA COc1ccc(S(=O)(=O)Nc2cc(C)c(O)c(S(=O)(=O)c3ccc(Cl)cc3)c2)cc1 2503801 XBVCBUOBVQFOHP-UHFFFAOYSA-N 467.952 3.996 10 50 JHCA COc1ccccc1NC(=O)CN1C(=O)/C(=C\c2cc(OC)c(OC)c(OC)c2)SC1=S 11612213 UQQPIZPEYDDLFM-WOJGMQOQSA-N 474.560 3.561 10 50 JHCA CC[C@@H](C)[C@H](NC(=O)CCn1c2c(c3ccccc31)CCN1C(=O)c3ccccc3N(C)[C@@H]21)C(=O)O 1775942523 XQEGJZMFXXYINX-IEFSCDDCSA-N 488.588 3.794 10 50 JHCA CCOC(=O)c1ccc(N2C(=O)[C@H]3[C@H](C2=O)C2(O[C@H]3c3ccccc3F)C(=O)c3ccccc3C2=O)cc1 239338641 KWJBPNILZMJZHI-ZRBLBEILSA-N 513.477 3.698 10 50 JHCA CCOc1cccc(CN2CCC([C@@]3(CC)NC(=O)N(CCc4scnc4C)C3=O)CC2)c1O 12041588 PURCXYLEAXWSLM-RUZDIDTESA-N 486.638 3.711 10 50 JHCA CC(C)OC(=O)c1cc(Br)ccc1-c1ccc(C=C2C(=O)N(C)C(=O)N(C)C2=O)o1 1153148 FIOCOLILVXGSHI-UHFFFAOYSA-N 475.295 3.708 10 50 JHCA CCOC(=O)c1c(-n2c(C)cc(/C=C3/C(=O)NC(=O)N(CC)C3=O)c2C)sc2c1CCCC2 12729758 OJJIAZHICCLGSO-ATVHPVEESA-N 469.563 3.693 10 50 JHCA O=C(CN1C(=O)/C(=C2\SC(=S)N(Cc3ccco3)C2=O)c2ccccc21)NCc1ccccc1 16732279 WRFKFYBPRZDHDS-DQRAZIAOSA-N 489.578 3.714 10 50 JHCA Cc1cccc(N2C(=O)[C@@H]3[C@H](c4ccccc4)OC4(C(=O)c5ccccc5C4=O)[C@@H]3C2=O)c1C 100415077 OBJXDUOCWHRHAW-VABKMULXSA-N 451.478 3.999 10 50 JHCA O=C1/C(=C\c2ccncc2)SC(=S)N1C(=O)c1ccccc1I 165005925 UFBMLJICMSQRCN-UKTHLTGXSA-N 452.298 3.728 10 50 JHCA COc1ccc2c(c1)C=C[C@@H]1[C@@H]3C(=O)N(c4ccc(C(C)=O)cc4)C(=O)[C@H]3[C@H](C(=O)C(C)(C)C)N21 248377637 HHSCJNGFGUWKRA-UEQSERJNSA-N 472.541 3.903 10 50 JHCA CC[C@@H](C)[C@H](NC(=O)CCn1c2c(c3ccccc31)CCN1C(=O)c3ccccc3N(C)[C@H]21)C(=O)O 1775972352 XQEGJZMFXXYINX-JWFGRAFASA-N 488.588 3.794 10 50 JHCA Cc1ccccc1[C@@H]1OC2(C(=O)c3ccccc3C2=O)[C@@H]2C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)[C@H]12 4552110 PZTNURQIDVAMBH-FKBYEOEOSA-N 482.448 3.598 10 50 JHCA CCN(CC)c1ccc(CN2CCc3nnc([C@H](C)NC(=O)c4cc(F)ccc4F)n3CC2)cc1 20909401 OBXOTVBJWZGDLD-SFHVURJKSA-N 482.579 3.952 10 50 JHCA O=C(/C=C/c1ccc(O)c2c1C=Cc1cc(O)c(O)cc1O2)O[C@H](Cc1ccc(O)c(O)c1)C(=O)O 40873155 AVGRZVZQTALJJF-VURDRKPISA-N 492.436 3.743 10 50 JHCA biogenic,in-vitro O=C1[C@@H]2[C@H](c3ccc(F)cc3)OC3(C(=O)c4ccccc4C3=O)[C@@H]2C(=O)N1Cc1ccccc1 100367084 SDJUDUGVJCRDCE-FKBYEOEOSA-N 455.441 3.516 10 50 JHCA O=C(Cn1c2c(c3ccccc31)CCn1c-2nc2ccccc2c1=O)Nc1nnc([C@@H]2CCCO2)s1 888104950 SARJOAWAZGKIHJ-FQEVSTJZSA-N 498.568 3.916 10 50 JHCA O=C1NC(=S)N(c2ccc(Cl)cc2)C(=O)/C1=C/c1cc2c(cc1Br)OCO2 653730 FHPLSFWKHMHLJX-LFYBBSHMSA-N 465.712 3.663 10 50 JHCA O=C(Cn1c2c(c3ccccc31)CCn1c-2nc2ccccc2c1=O)NCCc1ccc(O)cc1 888103848 DMCVPIONVGJJAN-UHFFFAOYSA-N 464.525 3.639 10 50 JHCA CCOC(=O)c1ccc(N2C(=O)[C@H]3[C@H](C2=O)C2(O[C@H]3c3ccccc3C)C(=O)c3ccccc3C2=O)cc1 239128739 KSBGNRVXQHVCLN-VXNXHJTFSA-N 509.514 3.867 10 50 JHCA CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(N(CC)CC)cc3)c(=O)n2[C@H]1c1ccccc1 2075565 UNEUHONDHJCLEF-JFARUEAUSA-N 475.614 3.645 10 50 JHCA C[C@H]1CCCCN1C(=O)Cn1cc(/C=C2/C(=O)NC(=O)N(Cc3cccs3)C2=O)c2ccccc21 16264765 YZGBUQQIRATGRY-WBRURWICSA-N 490.585 3.766 10 50 JHCA CN1c2ccccc2C(=O)N2CCc3c(n(CCC(=O)NCCc4ccccn4)c4ccccc34)[C@@H]21 888090488 CAMJSTZXVXGEND-MUUNZHRXSA-N 479.584 3.932 10 50 JHCA CN1C(=O)C(=Cc2ccc(OCc3cccc([N+](=O)[O-])c3)c(Br)c2)C(=O)N(C)C1=S 1180467 BPOWBOMQQBIXCM-UHFFFAOYSA-N 490.335 3.535 10 50 JHCA CCOc1cc(/C=C2\SC(=S)N(c3ccc(F)cc3)C2=O)ccc1OS(C)(=O)=O 16192810 YUARDWXOEDNQBC-BOPFTXTBSA-N 453.538 3.969 10 50 JHCA Cc1ccc(CNc2nc3ccccn3c(=O)c2/C=C2/SC(=S)N(C[C@@H]3CCCO3)C2=O)cc1 33441495 UKPDDICJMNGXBH-ACRNLXFHSA-N 492.626 3.995 10 50 JHCA CCN(CC)c1ccc(/C=c2\sc3n(c2=O)[C@H](c2ccccc2Cl)C(C(=O)OC)=C(C)N=3)cc1 17265051 OCHNZTKAZKJPKH-FQWPPLDYSA-N 496.032 3.908 10 50 JHCA CN1C(=O)C(=Cc2c(OCc3ccc([N+](=O)[O-])cc3)ccc3ccccc23)C(=O)N(C)C1=S 1154314 YOJFJBQROANOKE-UHFFFAOYSA-N 461.499 3.926 10 50 JHCA O=C1/C(=C\c2c(NC[C@@H]3CCCO3)nc3ccccn3c2=O)SC(=S)N1Cc1ccc(F)cc1 1121265 KTGFNUFZXQWMOL-DAQNXSASSA-N 496.589 3.826 10 50 JHCA CCOc1cc(C(=O)N2CCN(c3ccc(OC)cc3[N+](=O)[O-])CC2)cc(OCC)c1OCC 10004276 FIIFJSPBKDPBIQ-UHFFFAOYSA-N 473.526 3.762 10 50 JHCA CC[C@]1(C2CCN(Cc3ccc(N(C)C)cc3)CC2)NC(=O)N(CCc2scnc2C)C1=O 11787105 JGCASRHUAXBKDO-RUZDIDTESA-N 469.655 3.673 10 50 JHCA CCOc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)cc(Cl)c1O 1186428 VALUGEYWWHEKIF-NTUHNPAUSA-N 465.687 3.873 10 50 JHCA COc1ccc(N2CCN(CC(=O)N3c4cc5c(cc4C(C)=CC3(C)C)OCCO5)CC2)cc1 334160650 JKOCGQUHMPSUEF-UHFFFAOYSA-N 463.578 3.817 10 50 JHCA COC(=O)C[C@@H](c1c(O)n(CCc2ccc(O)c(O)c2)c(C)cc1=O)c1ccnc2ccccc12 409414675 ZTLMDESQMDXMHX-HXUWFJFHSA-N 474.513 3.759 10 50 JHCA CC[C@H](C1=NN2C(=N)/C(=C\c3ccc(OS(C)(=O)=O)c(OC)c3)C(=O)N=C2S1)c1ccccc1 16266668 HOIQSKRXWJWZNQ-MSYWZWFJSA-N 498.586 3.847 10 50 JHCA Cc1nnc(NC(=O)Cn2c3c(c4ccccc42)CCN2C(=O)c4ccccc4N(C)[C@H]32)s1 1775971771 MNTZCEPAMSPJPJ-QFIPXVFZSA-N 458.547 3.587 10 50 JHCA COc1ccc(N2CCN(c3nc(Nc4ccc(OC)c(Cl)c4)nc(OC)n3)CC2)cc1 15837437 SQVDIWBNJVCQHN-UHFFFAOYSA-N 456.934 3.621 10 50 JHCA Cc1ccccc1NC(=O)CN1C(=O)/C(=C2\SC(=S)N(C(C)C)C2=O)c2ccccc21 2695386 IKIULHJXBXKYIN-VXPUYCOJSA-N 451.573 3.960 10 50 JHCA O=C(O)Cn1cc(/C=C2\C(=O)NC(=S)N(c3ccc(Cl)c(Cl)c3)C2=O)c2ccccc21 2825596 VUUAWNGVAMGNSY-VGOFMYFVSA-N 474.325 3.864 10 50 JHCA COc1ccc(N2CCN(C[C@@H]3C(=O)O[C@@H]4C[C@@]5(C)CCC[C@]6(CO6)[C@@H]5C[C@@H]43)C[C@@H]2C)cc1 252694822 QNAQXRSCTQFKEU-QYKZEPPYSA-N 454.611 3.733 10 50 JHCA biogenic CCN(CC)CCCNC(=O)CCn1c2c(c3ccccc31)CCn1c-2nc2ccccc2c1=O 888104769 LZGMLKVRKWAVES-UHFFFAOYSA-N 471.605 3.813 10 50 JHCA COc1ccc(N2C(=O)/C(=C\c3cc(C)n(-c4cccc(OC)c4)c3C)C(=O)NC2=S)cc1 660425 FZBCJTJNNIACIB-XKZIYDEJSA-N 461.543 3.943 10 50 JHCA Cc1c(N2C(=O)/C(=C3/C(=O)Nc4ccc(Cl)cc43)SC2=S)c(=O)n(-c2ccccc2)n1C 2919538 NAPUWMHZBIBHON-VLGSPTGOSA-N 482.974 3.866 10 50 JHCA COC(=O)C[C@H](c1c[nH]nc1-c1ccccc1)c1c(O)cc(C)n(CCc2ccc(O)c(O)c2)c1=O 253400664 FBZOCNTWDDGZAP-LJQANCHMSA-N 489.528 3.601 10 50 JHCA COCCNc1nc2ccccn2c(=O)c1/C=C1\SC(=S)N([C@@H](C)c2ccccc2)C1=O 1780481 QTXKEFMOTWNNJH-LSVCFVEQSA-N 466.588 3.715 10 50 JHCA O=C(C1=CN(c2ccc(F)c(Cl)c2)c2cc(Cl)ccc2S1(=O)=O)N1CCOCC1 263618984 WJKLDOWYYGLOML-UHFFFAOYSA-N 457.310 3.758 10 50 JHCA COc1cc(Br)c(/C=C2\C(=O)NC(=O)N(c3ccc(C)c(C)c3)C2=O)cc1OC 1220750 ONXMVFWNKQVHLE-OVCLIPMQSA-N 459.296 3.750 10 50 JHCA COc1ccc([C@@H]2OC3(C(=O)c4ccccc4C3=O)[C@H]3C(=O)N(c4ccccc4F)C(=O)[C@H]32)cc1 169619865 WFLWOVGGJGLYIB-VSKRKVRLSA-N 471.440 3.529 10 50 JHCA CCCCC1=NN2C(=N)/C(=C/c3cc(Cl)c(OS(C)(=O)=O)c(OCC)c3)C(=O)N=C2S1 15855846 DIKMZROROZIZBB-GYJAIJNQSA-N 484.987 3.886 10 50 JHCA O=C1Nc2ccc(Br)cc2/C1=C1/SC(=S)N([C@@H](Cc2ccccc2)C(=O)O)C1=O 1788186 IQVADJFHSOSTEW-DQHOPXMZSA-N 489.372 3.669 10 50 JHCA biogenic,in-vitro COc1cc(/C=C2\C(=O)NC(=O)N(c3cccc(Cl)c3C)C2=O)cc(Br)c1O 15837500 NXXBWLIQRDACFM-IZZDOVSWSA-N 465.687 3.792 10 50 JHCA COC(=O)[C@H](C)N1C(=O)S/C(=C/c2cc(C)n(-c3ccc([N+](=O)[O-])cc3OC)c2C)C1=O 1129156 YRZZKOZJIPHKIV-VVSAQIQQSA-N 459.480 3.609 10 50 JHCA CC[C@@H](C)N1C(=O)/C(=C/c2c(NC[C@H]3CCCO3)nc3c(C)cccn3c2=O)SC1=S 16700881 XHEGALNPEGEXHT-FNBYNPPRSA-N 458.609 3.594 10 50 JHCA COc1ccc(N2C(=O)[C@H]3[C@H](C2=O)C2(O[C@H]3c3ccc(C)cc3)C(=O)c3ccccc3C2=O)cc1 239235509 WCCKDZFDMXUZSR-ZRBLBEILSA-N 467.477 3.699 10 50 JHCA COC(=O)C[C@H](C1=Cc2ccccc2OC1)c1c(O)n(CCc2ccc(O)c(O)c2)c(C)cc1=O 409413476 FNLLHQRIQYVVGR-HXUWFJFHSA-N 477.513 3.639 10 50 JHCA CCC1=NN2C(=N)/C(=C/c3cccc(OS(=O)(=O)c4ccc(C)cc4)c3)C(=O)N=C2S1 8492200 AWHJXMWWXHQJBL-GAGNZYIBSA-N 454.533 3.792 10 50 JHCA COc1cc(/C=C2/C(=O)N(c3ccc(Br)cc3)C(=O)N=C2O)cc([N+](=O)[O-])c1O 8739125 BPJGKTITDIKVDQ-WUXMJOGZSA-N 462.212 3.578 10 50 JHCA O=C(O)CCCCCN1C(=O)/C(=C2/C(=O)Nc3ccc(Br)cc32)SC1=S 1766012 DEDVVEIHWCTVFF-YPKPFQOOSA-N 455.355 3.618 10 50 JHCA COc1cc(C=C2C(=O)N(C)C(=S)N(C)C2=O)cc(Br)c1OCc1ccccc1F 1185960 GBDDCQTZBBEDCK-UHFFFAOYSA-N 493.354 3.775 10 50 JHCA COC(=O)c1ccc(/C=C2/SC(=S)N(CCCC(=O)Nc3nc(C)cs3)C2=O)cc1 16156252 FXQRKWWWEMSNLE-XNTDXEJSSA-N 461.590 3.858 10 50 JHCA COC(=O)C[C@H](c1ccc(OC(C)C)cc1)c1c(O)n(CCc2ccc(O)c(O)c2)c(C)cc1=O 409414314 SQQGONBMFHZUOF-OAQYLSRUSA-N 481.545 3.998 10 50 JHCA CCCOc1c(I)cc(/C=C2\SC(NC(C)=O)=NC2=O)cc1OCC 2815626 SASFNIUMCDISOO-ZROIWOOFSA-N 474.320 3.585 10 50 JHCA COc1ccc(N2C(=O)NC(=O)/C(=C/c3cccc(OCCOc4ccccc4)c3)C2=O)cc1 6645270 PHOCRPHWIKBTNO-QJOMJCCJSA-N 458.470 3.819 10 50 JHCA COCCCNc1nc2ccccn2c(=O)c1/C=C1\SC(=S)N(CCc2ccccc2)C1=O 8779023 VDXHJYAKRLDYAR-MNDPQUGUSA-N 480.615 3.587 10 50 JHCA C[C@@H](Oc1ccc(/C=C2/C(=O)N(c3cccc(Br)c3)C(=O)N=C2O)cc1)C(=O)O 15821419 DZPGIJLEHXHLSI-LKBVRNOZSA-N 459.252 3.808 10 50 JHCA COCCCN1C(=O)N(Cc2ccccn2)C(=O)C12CCN(Cc1ccc(N3CCCC3)cc1)CC2 14731807 OFGQAJCZOJBGJU-UHFFFAOYSA-N 491.636 3.517 10 50 JHCA O=C(O)c1cc(S(=O)(=O)Nc2ccc(NS(=O)(=O)c3c(Cl)cccc3Cl)cc2)c[nH]1 751267426 HXQWKSFQRCYDQK-UHFFFAOYSA-N 490.346 3.621 10 50 JHCA COc1ccc(S(=O)(=O)c2cc(NS(=O)(=O)c3ccc(Cl)cc3)c(C)cc2O)cc1 2503814 RQVSRJOQAUTBIL-UHFFFAOYSA-N 467.952 3.996 10 50 JHCA O=C1NC(=O)C(=Cc2ccc(OCc3cccc4ccccc34)c(Br)c2)C(=O)N1 1198539 UIQKKKVLQQDTHI-UHFFFAOYSA-N 451.276 3.931 10 50 JHCA COc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(C)c(C)c3)C2=O)cc1I 1184020 HELLXNIWKZSSNU-OQLLNIDSSA-N 476.270 3.583 10 50 JHCA COc1cc(/C=C2/SC(=S)NC2=O)cc(Cl)c1OS(=O)(=O)c1ccc(C)cc1 2966639 SUUYBVHAIQGMAN-OQLLNIDSSA-N 455.966 3.914 10 50 JHCA Cc1cccn2c(=O)c(/C=C3\SC(=S)N(C[C@@H]4CCCO4)C3=O)c(NCc3ccccc3)nc12 12601896 YKBNTYPAZZPYKS-YNGKYYQNSA-N 492.626 3.995 10 50 JHCA Cc1cccc(N2C(=O)[C@H]3[C@H](C2=O)[C@](Cc2c[nH]c4ccccc24)(C(=O)O)N[C@H]3c2ccccc2O)c1 245327398 PMFCFDUUWAOEOT-APSVEGKFSA-N 495.535 3.698 10 50 JHCA Cc1cc(NC(=O)CCn2c3c(c4ccccc42)CCN2C(=O)c4ccccc4N(C)[C@@H]32)nn1C 1772501236 SPRCHPRZGZLQIJ-AREMUKBSSA-N 468.561 3.859 10 50 JHCA COc1ccc(N2CCN(C(=O)c3ccc(CNS(=O)(=O)c4cc(C)ccc4C)cc3)CC2)cc1 2861033 STDPCASJNCSUED-UHFFFAOYSA-N 493.629 3.753 10 50 JHCA COC(=O)c1ccc(/C=C2/SC(=S)N(CCCC(=O)NCCc3ccccc3)C2=O)cc1 16156179 YUSFBWXSVZMIPE-CAPFRKAQSA-N 468.600 3.814 10 50 JHCA O=C(O)c1ccc(Cl)c2c1[C@@H]1C=CC[C@H]1[C@@H](c1ccc(S(=O)(=O)N3CCOCC3)cc1)N2 825529291 YCOXPIUYOMZLKW-CBGDNZLLSA-N 474.966 3.886 10 50 JHCA CCCCN1C(=O)/C(=C/c2c(N3C[C@H](C)O[C@H](C)C3)nc3c(C)cccn3c2=O)SC1=S 13424033 HIHHQDKHAWBOLQ-VZSJXSDZSA-N 472.636 3.618 10 50 JHCA CCOc1cccc(N2C(=O)NC(=O)/C(=C\c3ccc(Oc4ccc([N+](=O)[O-])cn4)cc3)C2=O)c1 1193888 BHHDHGGVLLCDRX-UDWIEESQSA-N 474.429 3.847 10 50 JHCA CCOC(=O)c1cccc(N2C(=O)/C(=C/c3cc(OC)c(O)c([N+](=O)[O-])c3)SC2=S)c1 36352109 APNLFVACADZTAX-SXGWCWSVSA-N 460.489 3.892 10 50 JHCA COCCCNc1nc2ccccn2c(=O)c1/C=C1\SC(=S)N(Cc2ccc(C)cc2)C1=O 16713846 QRDVMMUNUROOEL-RGEXLXHISA-N 480.615 3.853 10 50 JHCA COc1cc([N+](=O)[O-])ccc1N1C(=O)[C@H]2[C@H](C1=O)C1(O[C@H]2c2ccc(Cl)cc2)C(=O)c2ccccc2C1=O 239412569 SWCYMEANQQCZJY-BDTNDASRSA-N 532.892 3.952 10 50 JHCA COCCCN1C(=O)/C(=C2/C(=O)N(CC(=O)Nc3ccc(C)cc3C)c3ccccc32)SC1=S 16730428 GXSVKEQYTDQZNE-DQRAZIAOSA-N 495.626 3.897 10 50 JHCA O=C1NC(=S)N(c2ccccc2)C(=O)/C1=C/c1cc(Br)c(O)c(Br)c1 1194793 YCFBJQFVJAUWAM-IZZDOVSWSA-N 482.153 3.749 10 50 JHCA Cc1ccc([C@@H]2OC3(C(=O)c4ccccc4C3=O)[C@H]3C(=O)N(Cc4ccccc4)C(=O)[C@H]32)cc1 169616862 YJZXZFLLIGBEGX-ZLNRFVROSA-N 451.478 3.686 10 50 JHCA CN(C)C[C@H]1CCn2c(cc3ccc(C4=C(c5cn(C)c6ccccc56)C(=O)NC4=O)cc32)C1 2245242 MJZPKYUVFUQNEV-KRWDZBQOSA-N 452.558 3.824 10 50 JHCA in-vitro CC(=O)Oc1ccc(/N=N/c2ccc(S(=O)(=O)Nc3nc(C)cc(C)n3)cc2)cc1C(=O)O 3926596 ASLYKDBHQZVPHW-OCOZRVBESA-N 469.479 3.933 10 50 JHCA COCCN1C(=O)/C(=C2/C(=O)N(CC(=O)Nc3ccc(C)cc3C)c3ccccc32)SC1=S 16805482 LWCRUCXOBCACNM-MRCUWXFGSA-N 481.599 3.507 10 50 JHCA COc1ccc(N2C(=O)[C@H]3[C@@H](c4ccc(N(C)C)cc4)N(c4cccc([N+](=O)[O-])c4)O[C@H]3C2=O)cc1 229907231 GPSBPCRAJCYULB-RBZQAINGSA-N 488.500 3.721 10 50 JHCA O=C(O)CCCCCN1C(=O)/C(=C/c2c(NCc3ccco3)nc3ccccn3c2=O)SC1=S 16730181 VXLQFCCUWRYGDS-LGMDPLHJSA-N 498.586 3.746 10 50 JHCA COC(=O)C[C@@H](c1ccc(O)c(Cl)c1)c1c(O)cc(C)n(CCc2ccc(O)c(O)c2)c1=O 253406682 JCOSQIULFFUMOI-INIZCTEOSA-N 473.909 3.570 10 50 JHCA biogenic CN1C(=O)/C(=C/c2c(N3CCN(c4cccc(Cl)c4)CC3)nc3ccccn3c2=O)SC1=S 1147379 DNDZVBLASZGHOG-JXAWBTAJSA-N 498.033 3.506 10 50 JHCA O=C(Cn1cc(/C=C2/C(=O)NC(=O)N(C3CCCCC3)C2=O)c2ccccc21)NCc1cccs1 16248082 JOQVPVHOLVUSRR-BKUYFWCQSA-N 490.585 3.814 10 50 JHCA COc1ccc(OC)c(N2C(=O)[C@@H]3[C@@H](c4ccc(C)cc4)OC4(C(=O)c5ccccc5C4=O)[C@H]3C2=O)c1 101099772 OQXSMTYVHUOXHF-RBZQAINGSA-N 497.503 3.707 10 50 JHCA CC1=C(C(=O)Nc2ccccc2C(F)(F)F)[C@H](c2ccc(N3CCOCC3)cc2)NC(=O)N1 9540118 FFTNHQQPGAGBHP-FQEVSTJZSA-N 460.456 3.809 10 50 JHCA COc1ccc(N2CCN(C(=S)NC(=O)CC34CC5CC(CC(C5)C3)C4)CC2)c([N+](=O)[O-])c1 14269053 RITVBRNDKQZRND-UHFFFAOYSA-N 472.611 3.733 10 50 JHCA CCOC(=O)[C@H]1CCCN(C2CCN(c3cccc(NS(=O)(=O)c4ccc(F)cc4)c3)CC2)C1 14984396 KMUSZBRHQINVQP-IBGZPJMESA-N 489.613 3.870 10 50 JHCA CC[C@@H](C)N1C(=O)/C(=C\c2c(NC[C@@H]3CCCO3)nc3c(C)cccn3c2=O)SC1=S 33436759 XHEGALNPEGEXHT-NIRMRBTQSA-N 458.609 3.594 10 50 JHCA COc1ccccc1N1C(=O)[C@@H]2[C@H](c3cccc(C)c3)OC3(C(=O)c4ccccc4C3=O)[C@@H]2C1=O 17952719 WNOBUWCXKKCFJY-VABKMULXSA-N 467.477 3.699 10 50 JHCA NS(=O)(=O)c1ccc(NC(=O)CCCN2C(=O)/C(=C/c3ccc(Cl)cc3)SC2=S)cc1 1752153 ORYMHSJUHOJTEU-ATVHPVEESA-N 496.035 3.608 10 50 JHCA CCOc1ccc(N2C(=O)/C(=C/c3ccc(OC)c(Br)c3)C(=O)NC2=S)cc1 2873427 GYANGFOJOPXZBM-XNTDXEJSSA-N 461.337 3.688 10 50 JHCA CCN1C(=O)/C(=C/c2c(NCc3ccc4c(c3)OCO4)nc3c(C)cccn3c2=O)SC1=S 16713704 ZHERCUOUXNQHDN-ZDLGFXPLSA-N 480.571 3.565 10 50 JHCA CCOC(=O)COc1ccc(/C=C2/SC(=S)N(c3ccc([N+](=O)[O-])cc3)C2=O)cc1OC 8722500 QPFJJCMNZMKQTK-WOJGMQOQSA-N 474.516 3.951 10 50 JHCA Cc1ccc([C@@H]2OC3(C(=O)c4ccccc4C3=O)[C@@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)[C@@H]23)cc1 18276148 GRCNEYWMYYTEJQ-FSSWDIPSSA-N 482.448 3.598 10 50 JHCA CCOc1ccc(/C=C2\SC(=S)N(CCC(=O)N(CCO)Cc3ccccc3)C2=O)cc1 3865605 UMFKLHAQMQZBHX-PGMHBOJBSA-N 470.616 3.698 10 50 JHCA COC(=O)c1c(S(=O)(=O)Nc2ccccc2C)sc2c1CCN(Cc1ccccc1O)C2 14993837 RVBALEFJSORJQA-UHFFFAOYSA-N 472.588 3.908 10 50 JHCA O=C(NC[C@@H]1CN(c2ncnn3cccc23)Cc2ccccc21)c1cncc2ccc(F)cc12 1875358927 NISWLFBWYDIYSS-LJQANCHMSA-N 452.493 3.950 10 50 JHCA CS(=O)(=O)Oc1ccc(/C=C2\C(=N)N3N=C(C45CC6CC(CC(C6)C4)C5)SC3=NC2=O)cc1 8411371 IDCPLPMUSMFTIA-GDGGSUANSA-N 484.603 3.861 10 50 JHCA O=C1NN(c2cccc(Br)c2)C(=O)/C1=C\c1ccc(-c2ccccc2C(=O)O)o1 15822089 MDWJKALCGGIXQQ-BOPFTXTBSA-N 453.248 3.869 10 50 JHCA COc1cc(/C=C2/SC(=S)N(CCC(=O)N3CCCCCC3)C2=O)cc(OC)c1OC 12032407 PDEAZJFQCWKDQS-NBVRZTHBSA-N 464.609 3.706 10 50 JHCA O=C1[C@@H]2[C@@H](c3ccccc3)OC3(C(=O)c4ccccc4C3=O)[C@H]2C(=O)N1CCc1ccc(F)cc1 101825380 JRMSIISGGKEVCG-YTFSRNRJSA-N 469.468 3.559 10 50 JHCA COc1ccc2c(c1)[C@]1(C(=O)N2)N(C)C[C@H](c2ccco2)[C@@]12SC(=S)N(Cc1ccco1)C2=O 248157301 WATPMXFGEZTSNF-VEYWIMSWSA-N 495.582 3.557 10 50 JHCA O=C(O)C[C@@H](C(=O)O)N1C(=O)/C(=C\c2ccc(-c3ccc(Br)cc3)o2)SC1=S 1802010 KLTFJVAILHPIBO-FUEWVNAISA-N 482.333 3.838 10 50 JHCA CN1C(=O)[C@]2(c3cc(F)ccc31)N(C)C[C@@H](c1ccco1)[C@]21SC(=S)N(Cc2ccco2)C1=O 245247893 YOKBRXJEWBYJIW-YRUKQIKQSA-N 497.573 3.712 10 50 JHCA Cc1ccc(N2C(=O)NC(=O)/C(=C\c3ccc(OCc4cccc(C(=O)O)c4)cc3)C2=O)cc1 2961559 PWKYVPCKDRTFIO-HYARGMPZSA-N 456.454 3.939 10 50 JHCA CCN1C(=O)/C(=C2/C(=O)N(CC(=O)Nc3ccc(C)c(C)c3)c3ccccc32)SC1=S 16730352 CGIUQNIUXWVMAR-VXPUYCOJSA-N 451.573 3.880 10 50 JHCA C/C(Nc1ccc(S(N)(=O)=O)cc1)=C1\C(=O)N(c2nc3ccccc3s2)N=C1C(F)(F)F 100059714 AHVVUYGOVLCLKG-XNTDXEJSSA-N 481.481 3.595 10 50 JHCA CCN(CC)CCNC(=O)CCn1c2c(c3ccccc31)CCN1C(=O)c3ccccc3N(C)[C@H]21 1775971249 HCNAMGYLXFMDEO-MHZLTWQESA-N 473.621 3.636 10 50 JHCA COC(=O)c1ccc(/C=C2/SC(=S)N(CCCC(=O)Nc3ccc(O)cc3)C2=O)cc1 2953660 WHCWQIYHLQLUDD-QGOAFFKASA-N 456.545 3.799 10 50 JHCA CCOCCCN1C(=O)/C(=C\c2c(N3CCC(C)CC3)nc3ccc(C)cn3c2=O)SC1=S 9443602 GIEIJYJPBNFDOE-XMHGGMMESA-N 486.663 3.867 10 50 JHCA COc1ccc(OC)c(N2C(=O)[C@@H]3[C@H](c4ccc(C)cc4)OC4(C(=O)c5ccccc5C4=O)[C@@H]3C2=O)c1 96298803 OQXSMTYVHUOXHF-HJOGWXRNSA-N 497.503 3.707 10 50 JHCA CCOC(=O)c1ccc(-c2ccc(/C=C3\C(=O)N(c4ccc(S(N)(=O)=O)cc4)N=C3C)o2)cc1 13799856 RPMUFUXYAVBJLO-STZFKDTASA-N 479.514 3.577 10 50 JHCA O=C(O)C[C@H](C(=O)O)N1C(=O)/C(=C\c2ccc(-c3ccc(Br)cc3)o2)SC1=S 1802013 KLTFJVAILHPIBO-CWZJEYLYSA-N 482.333 3.838 10 50 JHCA O=C(COC(=O)c1nnc(O)c2ccccc12)Nc1cc2c(cc1Cl)C(=O)c1ccccc1C2=O 952963078 TYXVEWRAFMBEHZ-UHFFFAOYSA-N 487.855 3.560 10 50 JHCA CCOc1ccc(N2C(=O)/C(=C/c3ccc(N4CCOCC4)cc3C)C(O)=NC2=S)cc1 1133161 ZHPKQLRGSHEFQT-RCCKNPSSSA-N 451.548 3.902 10 50 JHCA COc1ccc(N2C(=O)/C(=C/c3ccc(-c4cc(C(=O)O)ccc4C)o3)C(=O)NC2=S)c(OC)c1 2116506 ANLUMMYYORVGLU-WOJGMQOQSA-N 492.509 3.802 10 50 JHCA O=C1/C(=C/c2ccc(O)c(I)c2)SC(=S)N1Cc1cccnc1 6456779 UATZPSFKPFOSQD-AUWJEWJLSA-N 454.314 3.793 10 50 JHCA COc1ccc(N2CCN(C(=O)CN(c3ccc(Oc4ccccc4)cc3)S(C)(=O)=O)CC2)cc1 16156523 SVDKXSXEYXDTBC-UHFFFAOYSA-N 495.601 3.602 10 50 JHCA COC(=O)CC1=NN(c2nc3ccccc3s2)C(=O)/C1=C(\C)NCCc1ccc(OC)cc1 18142364 UTYDFXBQUVYIPR-PXLXIMEGSA-N 464.547 3.677 10 50 JHCA Cc1cc(NC(=O)CCn2c3c(c4ccccc42)CCN2C(=O)c4ccccc4N(C)[C@H]32)nn1C 1775972024 SPRCHPRZGZLQIJ-SANMLTNESA-N 468.561 3.859 10 50 JHCA CCOC(=O)COc1ccc(/C=C2\C(=O)N(c3ccc(C(=O)O)cc3)N=C2C)cc1OCC 13914924 CXBATTBZRQKPCH-UNOMPAQXSA-N 452.463 3.532 10 50 JHCA COc1cc(/C=C2\C(=O)N(c3ccc(S(N)(=O)=O)cc3)N=C2C(F)(F)F)ccc1OCC(C)C 16267050 TZICEEAQUGKFNR-YVLHZVERSA-N 497.495 3.726 10 50 JHCA CCOC(=O)COc1c(Cl)cc(/C=C2\C(=O)NC(=O)N(c3ccc(OC)cc3)C2=O)cc1Cl 12603517 YTNVSJOSRQYHMI-OVCLIPMQSA-N 493.299 3.610 10 50 JHCA COc1cc(/C=C2/C(=O)NC(=S)N=C2O)cc(Br)c1OCc1ccc([N+](=O)[O-])cc1 2932060 XIINWLNJLCEDSW-UHFFFAOYSA-N 492.307 3.700 10 50 JHCA CC[C@H](C)c1ccccc1OCCOc1ccc(C=C2C(=O)NC(=S)NC2=O)cc1OC 2977112 CABVVJAHBWUQHX-HNNXBMFYSA-N 454.548 3.581 10 50 JHCA COC(=O)C[C@@H](c1ccc(SC)cc1)c1c(O)cc(C)n(CCc2ccc(O)c(O)c2)c1=O 253413100 TUDKPZMYOLYRJI-IBGZPJMESA-N 469.559 3.933 10 50 JHCA biogenic CCN(CC)S(=O)(=O)c1sc2c(c1C(=O)OC)CCN(Cc1c(O)ccc3ccccc13)C2 15066633 NUZFPFOEHWLXEE-UHFFFAOYSA-N 488.631 3.982 10 50 JHCA CCOC(=O)c1ccc(N2C(=N)S/C(=C\c3ccc(N4CCN(C)CC4)c([N+](=O)[O-])c3)C2=O)cc1 4083393 DPMURDQHXBKNCK-AQAUNXFGSA-N 495.561 3.579 10 50 JHCA O=C(C(=O)c1cccc(I)c1)c1cccc(I)c1 16667073 IEFVAMUHFNGISH-UHFFFAOYSA-N 462.024 3.961 10 50 JHCA COc1ccc(N2C(=O)[C@@H]3[C@@H](c4ccc(C)cc4)OC4(C(=O)c5ccccc5C4=O)[C@H]3C2=O)cc1OC 101145636 UNNPNGIHDYOYIK-RBZQAINGSA-N 497.503 3.707 10 50 JHCA CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(N(C)C)cc3)c(=O)n2[C@@H]1c1ccc(Cl)cc1 8435213 NKAUIIBOXDOGLC-VOSMRYOYSA-N 482.005 3.518 10 50 JHCA O=C(CCN1C(=O)/C(=C/C=C/c2ccccc2)SC1=S)Nc1ccc(C(=O)O)c(O)c1 16156454 CKEWGJNHCHLNNL-DFBITEFZSA-N 454.529 3.877 10 50 JHCA O=C(CN1C(=O)/C(=C\c2cccc(Br)c2)SC1=S)Nc1cc([N+](=O)[O-])ccc1O 35304029 RLFNNKYDXNHKMR-VIZOYTHASA-N 494.348 3.903 10 50 JHCA O=C1NC(=S)N(c2ccc(Br)cc2)C(=O)/C1=C/c1ccc(N2CCCCC2)o1 1186747 DXWDBHPDAXXHDW-FOWTUZBSSA-N 460.353 3.864 10 50 JHCA O=C(CCCN1C(=O)/C(=C/c2ccc3c(c2)OCO3)SC1=S)Nc1ccc([N+](=O)[O-])cc1 8819617 XPZHHGLYXZYISC-WQRHYEAKSA-N 471.516 3.944 10 50 JHCA C[C@H]1C[C@@H](C)CN(c2nc3ccccn3c(=O)c2/C=C2\SC(=S)N(C[C@H]3CCCO3)C2=O)C1 252186204 UICGYMWJRHNAJH-ASCNKDGXSA-N 484.647 3.557 10 50 JHCA CCOc1ccc(/C=C2\SC(=S)N(CCC(=O)Nc3ccc([N+](=O)[O-])cc3O)C2=O)cc1 3865687 PKFANFYBVVSIKW-WQRHYEAKSA-N 473.532 3.929 10 50 JHCA COc1ccc(N2C(=O)[C@@H]3[C@H](c4ccccc4F)OC4(C(=O)c5ccccc5C4=O)[C@@H]3C2=O)cc1 100548156 KBFIMIHUVSWUHB-FKBYEOEOSA-N 471.440 3.529 10 50 JHCA Cc1cc(=O)c(O)c(C2(CC(=O)NCc3ccc(N(C)C)cc3)CCN(Cc3ccccc3)CC2)o1 1776111305 NFMLPFTWLGYECA-UHFFFAOYSA-N 489.616 3.960 10 50 JHCA CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(N(C)C)cc3)c(=O)n2[C@H]1/C=C/c1ccccc1 8398716 AAXNSNCLZXZSSA-UXNIIQCOSA-N 473.598 3.529 10 50 JHCA COc1ccc(OCCOc2cccc(/C=C3/C(=O)NC(=O)N(c4ccccc4)C3=O)c2)cc1 15800378 SEQHCEYSCQKGNI-QJOMJCCJSA-N 458.470 3.819 10 50 JHCA O=C1/C(=C\c2c(N3CCOCC3)nc3ccccn3c2=O)SC(=S)N1Cc1ccccc1Cl 32671042 KKHHXJCZMXDWPG-QGOAFFKASA-N 499.017 3.586 10 50 JHCA COc1cccc([C@@H]2OC3(C(=O)c4ccccc4C3=O)[C@H]3C(=O)N(c4ccc(C)cc4)C(=O)[C@H]32)c1 169616992 MTMGLTAPFJAQPJ-ZLNRFVROSA-N 467.477 3.699 10 50 JHCA CCOc1cc2c(cc1/C=C1/C(=O)N(c3ccc(OC)cc3OC)C(=S)N=C1O)OCO2 2833391 WAXQWODFONRZAP-VGOFMYFVSA-N 456.476 3.503 10 50 JHCA COc1ccc(N2CCN(C[C@@H]3C(=O)O[C@@H]4C[C@@]5(C)CCC[C@H](C)[C@]56O[C@H]6[C@@H]43)C[C@@H]2C)cc1 252694047 HORBAYPOSKXLJO-HDWJRHGQSA-N 454.611 3.731 10 50 JHCA biogenic CCc1nnc(NC(=O)CCCN2C(=O)/C(=C/c3ccc(OC)c(OC)c3)SC2=S)s1 2987821 WCUFWMZXVQAJKS-PTNGSMBKSA-N 478.621 3.738 10 50 JHCA CCCCOc1ccc(/C=C2\SC(=S)N([C@H]3CCS(=O)(=O)C3)C2=O)cc1OCC 9374485 RXYFZOMWLMTOFX-BRYHAGSVSA-N 455.623 3.653 10 50 JHCA Cc1ccc([C@@H]2OC3(C(=O)c4ccccc4C3=O)[C@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]32)cc1 101101992 YJZXZFLLIGBEGX-ZRBLBEILSA-N 451.478 3.686 10 50 JHCA Cc1ccc(N2C(=O)/C(=C/c3ccc(Oc4ccc([N+](=O)[O-])cn4)cc3)C(=O)NC2=S)cc1 6431591 LAOPXSSQMMIBIX-XDHOZWIPSA-N 460.471 3.922 10 50 JHCA CCN1CCN(c2ccc(F)cc2[C@@H](C)NC(=O)N(C)Cc2ccc(N3CCOCC3)cc2)CC1 726277668 DBXBSYLNKUXSPT-OAQYLSRUSA-N 483.632 3.707 10 50 JHCA CN1C(=O)/C(=C2/C(=O)N(CC(=O)Nc3cccc(C(F)(F)F)c3)c3ccccc32)SC1=S 1738927 FPVBJXIXRQVGAG-MSUUIHNZSA-N 477.489 3.892 10 50 JHCA COc1cccc(O)c1CN1CCC2(CC1)C[C@@H]2C(=O)N1CCN(C/C=C/c2ccccc2)CC1 12213125 FVERRYWMKMSHND-UPXASZCJSA-N 475.633 3.861 10 50 JHCA CCOc1cccc(CN2CCC(O)(c3ccc4oc(C(=O)NC[C@@H]5CCCO5)cc4c3)CC2)c1O 14961060 FESXWKOPNKGYHY-QFIPXVFZSA-N 494.588 3.930 10 50 JHCA COc1ccc(N2C(=O)/C(=C/c3cc(C)n(-c4cccnc4)c3C)C(=O)N=C2S)c(OC)c1 1260949 BWRQEDOLPPUKBO-YBFXNURJSA-N 462.531 3.749 10 50 JHCA Cc1cccc(NC(=O)CN2C(=O)/C(=C3\SC(=S)N(C[C@@H]4CCCO4)C3=O)c3ccccc32)c1 1832456 YWDQBNALHQJMLS-NFFVOIMASA-N 493.610 3.731 10 50 JHCA Cc1ccc(CN2C(=O)/C(=C3\SC(N4CCOCC4)=NC3=O)c3cc(Br)ccc32)cc1 2332475 JDBAVPCFBKIAKB-VXPUYCOJSA-N 498.402 3.977 10 50 JHCA CC1=NN(c2ccccc2)C(=O)/C1=C/Nc1ccc(S(=O)(=O)Nc2nc(C)cc(C)n2)cc1 100497616 AJQJSNXIVJBGRM-KGENOOAVSA-N 462.535 3.613 10 50 JHCA CCCCOc1ccc(/C=C2\SC(=S)N([C@@H]3CCS(=O)(=O)C3)C2=O)cc1OCC 13643951 RXYFZOMWLMTOFX-PWDRBQJJSA-N 455.623 3.653 10 50 JHCA COc1ccccc1CNC(=O)Cn1c2c(c3ccccc31)CCn1c-2nc2ccccc2c1=O 888103892 IJKYBZWQHVCXJD-UHFFFAOYSA-N 464.525 3.899 10 50 JHCA COc1ccc([C@@H]2OC3(C(=O)c4ccccc4C3=O)[C@H]3C(=O)N(c4ccc(C)cc4)C(=O)[C@H]32)cc1OC 169617281 DNENMPQCGGKATE-SMIHKQSGSA-N 497.503 3.707 10 50 JHCA COC(=O)C[C@@H](c1ccc(OC(C)C)cc1)c1c(O)cc(C)n(CCc2ccc(O)c(O)c2)c1=O 253412042 PSHUGFGQAKLOJD-NRFANRHFSA-N 481.545 3.998 10 50 JHCA biogenic COc1ccccc1/C=C1\SC(=S)N(CCC(=O)Nc2nnc(CC(C)C)s2)C1=O 2938785 MXQNFUGTIHRQNV-PTNGSMBKSA-N 462.622 3.975 10 50 JHCA C[C@H]1CN(C2=NC(=O)/C(=C3/C(=O)N(Cc4ccc(F)cc4)c4ccccc43)S2)C[C@@H](C)O1 13153967 XIDWRBAQWAURAF-MUDLRCDJSA-N 451.523 3.822 10 50 JHCA COc1ccc(/C=C2\C(=O)NC(=S)N(c3ccc(Cl)cc3)C2=O)cc1Br 653716 WGEDSBDESDSLDZ-MDWZMJQESA-N 451.729 3.942 10 50 JHCA CCN(CC)c1ccc(/C=c2\sc3n(c2=O)[C@@H](c2ccccc2Cl)C(C(=O)OC)=C(C)N=3)cc1 17265056 OCHNZTKAZKJPKH-RNHBDSLOSA-N 496.032 3.908 10 50 JHCA O=C1Nc2ccc(Br)cc2/C1=C1/SC(=S)N(NC(=O)c2ccccc2Cl)C1=O 1065721 AESINOAUHRCWME-YPKPFQOOSA-N 494.779 3.971 10 50 JHCA O=C(CN1C(=O)/C(=C/c2cccc(Br)c2)SC1=S)Nc1ccccc1C(=O)O 1218195 NVTHDMPRIBKWLW-DHDCSXOGSA-N 477.361 3.987 10 50 JHCA Cc1c(NS(=O)(=O)c2cccc([N+](=O)[O-])c2)cc(S(=O)(=O)c2ccccc2)c(O)c1C 8846626 MFCAAIAHBUUNIP-UHFFFAOYSA-N 462.505 3.551 10 50 JHCA CCN(CC)c1ccc(CN2C[C@@H](NCc3ccccc3Cl)C[C@H]2C(=O)NCCOC)cc1 32582135 PUIIJWGMOATAIC-DHLKQENFSA-N 473.061 3.682 10 50 JHCA CCOc1ccc(/C=C2\SC(=S)N(CCC(=O)Nc3cc([N+](=O)[O-])ccc3O)C2=O)cc1 35973983 VLEXAXDGUBBUMK-WQRHYEAKSA-N 473.532 3.929 10 50 JHCA O=C(Cn1c2c(c3ccccc31)CCn1c-2nc2ccccc2c1=O)NCCc1nc2ccccc2[nH]1 888104053 XMEKXTHIOJNIEG-UHFFFAOYSA-N 488.551 3.810 10 50 JHCA COc1ccc(O)c(CN2CCC3(CC2)C(=O)N(C2Cc4ccccc4C2)C(=O)N3CC(C)C)c1 14530436 KPGOYXMUYTYSFK-UHFFFAOYSA-N 477.605 3.823 10 50 JHCA CN1c2ccccc2C(=O)N2CCc3c(n(CCC(=O)Nc4nncs4)c4ccccc34)[C@@H]21 1772500602 IPRHHQQLIXMNKM-JOCHJYFZSA-N 458.547 3.669 10 50 JHCA CCOc1cc(/C=C2\C(=O)N(c3ccc(Br)cc3)N=C2C)ccc1OCC(N)=O 13914240 LHNNVOYGGJKNOR-YVLHZVERSA-N 458.312 3.518 10 50 JHCA CCOc1cc(/C=C2/C(=O)NN(c3cccc(Cl)c3)C2=O)cc(I)c1O 16156628 GRWVCSCYMBUFDZ-MLPAPPSSSA-N 484.677 3.510 10 50 JHCA Cc1ccc(OCCOCCOc2ccc([N+](=O)[O-])cc2/C=C2/SC(=S)NC2=O)cc1 22184973 RWDFBIDBHUHGOU-CPNJWEJPSA-N 460.533 3.866 10 50 JHCA COC(=O)C[C@@H](C1=Cc2ccccc2OC1)c1c(O)cc(C)n(CCc2ccc(O)c(O)c2)c1=O 253413814 VTBUWXJPJQFPTI-FQEVSTJZSA-N 477.513 3.639 10 50 JHCA biogenic CCOc1ccc(N2C(=O)/C(=C/c3ccc(-c4ccc(C(=O)O)cc4)o3)C(=O)NC2=S)cc1 2237638 ZUBUBPYXFIWBMA-CPNJWEJPSA-N 462.483 3.875 10 50 JHCA Cc1cccn2c(=O)c(/C=C3/SC(=S)N(C[C@H]4CCCO4)C3=O)c(NCc3ccco3)nc12 33933373 NFOSUFCASINEFJ-YCPFAOKUSA-N 482.587 3.588 10 50 JHCA O=C1[C@H]2[C@H](C(=O)N1c1ccc(Oc3ccccc3)cc1)C1(C(=O)c3ccccc3C1=O)N1CCC[C@H]21 247711296 JQFKTQNTCKOMTK-WXFUMESZSA-N 478.504 3.881 10 50 JHCA CCc1ccc(N2C(=O)/C(=C/c3cc(Cl)c(OCC(=O)O)c(Cl)c3)C(=O)N=C2O)cc1 13800584 KNWFHMPOBOUQKH-VGOFMYFVSA-N 463.273 3.890 10 50 JHCA CCCCN1C(=O)/C(=C/c2c(NC[C@H]3CCCO3)nc3c(C)cccn3c2=O)SC1=S 2300086 QSOCMWYILJCGOW-UHVIJJLKSA-N 458.609 3.595 10 50 JHCA COc1ccc(N2C(=O)[C@@H]3[C@@H](c4ccccc4C)OC4(C(=O)c5ccccc5C4=O)[C@H]3C2=O)cc1OC 101481630 JIWMDXCGEGFEFD-RBZQAINGSA-N 497.503 3.707 10 50 JHCA Cc1ccccc1N1C(=O)NC(=O)/C(=C\c2ccc(OCc3cccc(C(=O)O)c3)cc2)C1=O 2960837 RYCBWKLFBLPJPU-KGENOOAVSA-N 456.454 3.939 10 50 JHCA COc1cc(/C=C2\C(=O)N(c3cccc(C)c3)C(=O)N=C2O)cc(Br)c1OCC(=O)O 14010673 NSEIJCCIOKDWDJ-AUWJEWJLSA-N 489.278 3.736 10 50 JHCA Cc1ccc(N2C(=O)NC(=O)/C(=C/c3cn(CC(=O)NCc4cccs4)c4ccccc34)C2=O)cc1 16266154 XYVCMJKNCLVJJV-XKZIYDEJSA-N 498.564 3.994 10 50 JHCA O=C1/C(=C/c2cn(-c3ccccc3)nc2-c2ccco2)SC(=S)N1[C@@H]1CCS(=O)(=O)C1 1816935 DXDXQYAGVNMLLN-CJMVGXJBSA-N 471.585 3.521 10 50 JHCA Cc1ccc(N2C(=O)[C@H]3[C@H](C2=O)[C@](Cc2c[nH]c4ccccc24)(C(=O)O)N[C@H]3c2ccccc2O)cc1 245325973 IKEAXQUWETZWMG-APSVEGKFSA-N 495.535 3.698 10 50 JHCA CCN(CC)c1ccc(/C=C2\C(=O)NN(c3ccc(Br)cc3)C2=O)cc1[N+](=O)[O-] 13477197 KUQRFRPHGQHUSG-LFIBNONCSA-N 459.300 3.665 10 50 JHCA COC(=O)C[C@H](c1ccc2ncccc2c1)c1c(O)n(CCc2ccc(O)c(O)c2)c(C)cc1=O 409413433 DIQLJGRPCABVKV-HXUWFJFHSA-N 474.513 3.759 10 50 JHCA Nc1ccc2c(O)c(/N=N/c3ccc4c(O)cc(S(=O)(=O)O)cc4c3)c(S(=O)(=O)O)cc2c1 5010475 ZSHNSNDVNDUHIM-GHVJWSGMSA-N 489.487 3.895 10 50 JHCA in-vitro CC1=NN(c2ccc(C)cc2)C(=O)/C1=C\Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 100929737 FOKRFVSDQSWXCD-UYRXBGFRSA-N 453.549 3.971 10 50 JHCA COC(=O)c1c(S(=O)(=O)Nc2ccc(C)cc2)sc2c1CCN(Cc1ccccc1O)C2 19340519 YXEAJSTYDRVLDZ-UHFFFAOYSA-N 472.588 3.908 10 50 JHCA COC(=O)C[C@@H](c1cc(F)c(F)c(F)c1)c1c(O)n(CCc2ccc(O)c(O)c2)c(C)cc1=O 409413779 INAZRDVCJWJTOS-HNNXBMFYSA-N 477.435 3.629 10 50 JHCA C[C@H]1CN(C2=NC(=O)/C(=C3/C(=O)N(Cc4ccc(F)cc4)c4ccccc43)S2)C[C@H](C)O1 13153968 XIDWRBAQWAURAF-DPMQENLTSA-N 451.523 3.822 10 50 JHCA CCOC(=O)COc1ccc(/C=C2/C(=O)N(c3cc(C)cc(C)c3)C(=O)N=C2O)cc1OC 14010736 KRVKFWYOIGSCKZ-WOJGMQOQSA-N 452.463 3.761 10 50 JHCA CCOC(=O)COc1ccc(Br)cc1/C=C1/C(=O)NN(c2cccc(Cl)c2)C1=O 16667483 DIUPGRBVFQAROY-SXGWCWSVSA-N 479.714 3.506 10 50 JHCA CCOc1cc(C=C2C(=O)NC(=S)NC2=O)cc(Cl)c1OCc1ccccc1Cl 1177126 NFDMGPJDZHYBOZ-UHFFFAOYSA-N 451.331 3.885 10 50 JHCA COc1ccc(OCCOc2cccc(/C=C3/C(=O)NC(=O)N(c4ccc(OC)cc4)C3=O)c2)cc1 13899050 UXTFQPLFJSRGNR-ULJHMMPZSA-N 488.496 3.828 10 50 JHCA CCN(CC)c1ccc(CN[C@H]2C[C@@H](C(=O)NCCc3ccc4c(c3)OCO4)N(C(C)C)C2)cc1 19841322 LGHZFMHFTHKQPF-ZCYQVOJMSA-N 480.653 3.561 10 50 JHCA Cc1ccc(S(=O)(=O)Nc2ccc(O)c([C@H](C(=O)C(C)C)C(=O)C(F)(F)F)c2)cc1[N+](=O)[O-] 100955627 FOJBGKINANTYFV-QGZVFWFLSA-N 488.440 3.850 10 50 JHCA O=C1NC(=O)N(c2ccccc2F)C(=O)/C1=C\c1ccccc1OCc1ccc(C(=O)O)cc1 1183887 HCBYFPGXSLORAO-AQTBWJFISA-N 460.417 3.769 10 50 JHCA CCOc1ccc(N2C(=O)NC(=O)/C(=C\c3ccc(N(C)C)c(Br)c3)C2=O)cc1 1203744 HGLXZNAPSUTBGF-LFIBNONCSA-N 458.312 3.580 10 50 JHCA COc1ccc(N2CCN(C(=O)c3ccc(C)c(S(=O)(=O)Nc4ccccc4)c3)CC2)cc1 14154863 ZELKZLORQVKRMF-UHFFFAOYSA-N 465.575 3.767 10 50 JHCA C[C@@H]1C(=O)N(c2ccccc2)N=C1C(=O)CCCCC(=O)C1=NN(c2ccccc2)C(=O)[C@H]1C 100733933 CJRHBBWGLZMXCB-ROUUACIJSA-N 458.518 3.763 10 50 JHCA COc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(N3CCC(C(N)=O)CC3)=NC2=O)cc1 16213012 IFEIJYPCKUODOU-JCMHNJIXSA-N 487.585 3.716 10 50 JHCA COc1ccc2c3c(n(-c4ccc5nc(CO)[nH]c5c4)c(=O)c2c1OC)-c1ccccc1C3=O 824519524 XKWWLKNZIRWCBF-UHFFFAOYSA-N 453.454 3.588 10 50 JHCA biogenic O=C1CN(c2ccc(CNC(=O)NC[C@@H]3CC4c5ccccc5C3c3ccccc34)cc2)CCN1 1875252291 PJLPWOATHZWONZ-LRDJCYRESA-N 466.585 3.719 10 50 JHCA O=C(NN1C(=O)/C(=C/c2cc3c(cc2[N+](=O)[O-])OCO3)SC1=S)c1ccccc1Cl 1793684 LSEZUCBATQTHNF-UUASQNMZSA-N 463.880 3.523 10 50 JHCA Cc1ccc(NC(=O)CN2C(=O)/C(=C3\SC(=S)N(C(C)C)C3=O)c3ccccc32)cc1 9071372 GQOILNMLGYZMAM-VXPUYCOJSA-N 451.573 3.960 10 50 JHCA CCOc1cc(/C=C2\C(=O)N(c3cccc(Br)c3)N=C2C)ccc1OCC(N)=O 13914941 XQZHKFQYOMOOAY-MFOYZWKCSA-N 458.312 3.518 10 50 JHCA Cc1ccc(S(=O)(=O)Oc2ccc(/C=C3\C(=N)N4N=CSC4=NC3=O)cc2Cl)cc1 6245647 JOORUKGUPZWPDJ-TVJXHFOGSA-N 460.924 3.665 10 50 JHCA CC1=NN(c2ccc(S(N)(=O)=O)cc2)C(=O)/C1=C/c1ccc(-c2ccc(C)cc2[N+](=O)[O-])o1 12447373 AUUKDUDJTFXMKU-XDHOZWIPSA-N 466.475 3.617 10 50 JHCA COc1ccc(/C=C2/C(=O)NN(c3ccc(I)cc3)C2=O)cc1Br 16667391 QYEQYTVVHHSEEA-JYRVWZFOSA-N 499.102 3.524 10 50 JHCA COC(=O)c1c(S(=O)(=O)N2CCc3ccccc3C2)sc2c1CCN(Cc1ccccc1O)C2 15000775 VEQCGHCKFODBES-UHFFFAOYSA-N 498.626 3.546 10 50 JHCA COc1ccccc1N1C(=O)[C@@H]2[C@H](c3ccc(C)cc3)OC3(C(=O)c4ccccc4C3=O)[C@@H]2C1=O 18180719 BVCCFCSRUWVCKM-VABKMULXSA-N 467.477 3.699 10 50 JHCA O=C(NN1C(=O)/C(=C\c2cccc(Br)c2)SC1=S)c1ccc([N+](=O)[O-])cc1 23115309 QDCMTAJQLWFCFN-NTEUORMPSA-N 464.322 3.904 10 50 JHCA CCOc1ccccc1N1C(=O)[C@@H]2[C@@H](c3ccc(F)cc3)OC3(C(=O)c4ccccc4C3=O)[C@@H]2C1=O 100415731 GHWKPAAMHDFKFG-RJGXRXQPSA-N 485.467 3.920 10 50 JHCA CCOC(=O)c1[nH]c2ccc(OCC)cc2c1NC(=O)CN1CCN(c2ccc(OC)cc2)C[C@H]1C 245247583 WPBOJNSCFPDRDA-GOSISDBHSA-N 494.592 3.901 10 50 JHCA COc1cc(/C=C2\C(=O)NN(c3ccc(Cl)c(Cl)c3)C2=O)cc(Br)c1O 993881 RHCIVYCCIKGWQS-ONNFQVAWSA-N 458.095 3.932 10 50 JHCA CCOc1cccc(CN2CCC([C@]3(CC)NC(=O)N(CCc4scnc4C)C3=O)CC2)c1O 12041592 PURCXYLEAXWSLM-VWLOTQADSA-N 486.638 3.711 10 50 JHCA CC(C)Cc1nnc(NC(=O)CCN2C(=O)/C(=C/c3ccc4c(c3)OCO4)SC2=S)s1 1767899 XVELPYBBFZLXPE-DHDCSXOGSA-N 476.605 3.695 10 50 JHCA CCOc1ccc(N2C(=O)/C(=C/c3ccc(N(C)C)c(Br)c3)C(=O)NC2=S)cc1 2878750 IVDUBLMHCXIYCS-LFIBNONCSA-N 474.380 3.745 10 50 JHCA O=C1NN(c2ccc(Br)cc2)C(=O)/C1=C\c1ccc(-c2cc([N+](=O)[O-])ccc2O)o1 16677862 NBDIDQTYGXXQEW-YBEGLDIGSA-N 470.235 3.784 10 50 JHCA CCN(CC)c1ccc(CN[C@@H]2C[C@@H](C(=O)NCCOC)N(Cc3ccccc3Cl)C2)cc1 19852840 ASAJTKGTHVXWRJ-RDGATRHJSA-N 473.061 3.682 10 50 JHCA CCCCCOc1ccc(/C=C2/SC(=S)N([C@H]3CCS(=O)(=O)C3)C2=O)cc1OC 6472280 WDCWVHNMPSBQED-BRFSQIRFSA-N 455.623 3.653 10 50 JHCA COc1cccc(N2C(=O)[C@@H]3[C@@H](c4ccc(C)cc4)OC4(C(=O)c5ccccc5C4=O)[C@H]3C2=O)c1 101099815 ITCQMQJPRGFTLU-YTFSRNRJSA-N 467.477 3.699 10 50 JHCA COc1ccc(N2C(=O)NC(=O)/C(=C\c3ccc(-c4cc(C(=O)O)ccc4Cl)o3)C2=O)cc1 2208787 AAMMTYOVTRIBMI-GZTJUZNOSA-N 466.833 3.973 10 50 JHCA COc1cc(/C=C2/SC(=S)N([C@H]3CCS(=O)(=O)C3)C2=O)ccc1OCc1ccccc1 2375518 RVXVTFZGWSCFLZ-RONKMWSCSA-N 475.613 3.663 10 50 JHCA COc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(Cl)cc3Cl)C2=O)ccc1O[C@H](C)C(=O)O 2815766 CYSZFYWXGOXELG-SRMXYGTFSA-N 479.272 3.520 10 50 JHCA CCc1nnc(NS(=O)(=O)c2ccc(N/C=C3\C(=O)N(c4ccc(C)cc4)N=C3C)cc2)s1 100500358 HMJJIRDDIXEIIN-UYRXBGFRSA-N 482.591 3.928 10 50 JHCA O=C1/C(=C\c2c(NC[C@H]3CCCO3)nc3ccccn3c2=O)SC(=S)N1Cc1ccc(F)cc1 32671059 KTGFNUFZXQWMOL-MIQLPHMESA-N 496.589 3.826 10 50 JHCA COC(=O)C[C@H](c1c[nH]nc1-c1ccccc1)c1c(O)n(CCc2ccc(O)c(O)c2)c(C)cc1=O 409414669 ZRTDKKBZSXGJTL-LJQANCHMSA-N 489.528 3.601 10 50 JHCA COc1cc(/C=C2\SC(=S)N(NC(=O)c3ccccc3Br)C2=O)ccc1O 1208354 GIIYKIRTXYYAFK-DHDCSXOGSA-N 465.350 3.710 10 50 JHCA CCOc1cc(C=C2C(=O)N(C)C(=O)N(C)C2=O)ccc1OCCOc1ccccc1Cl 2977344 YJKRVHQCPGIRFL-UHFFFAOYSA-N 458.898 3.630 10 50 JHCA COc1ccc(/C=C2\C(=O)NC(=S)N(c3ccc(Br)cc3C)C2=O)cc1OC 1203419 OFVDNHIFQOPSDX-NTEUORMPSA-N 461.337 3.606 10 50 JHCA COCCCN1C(=O)N(Cc2ccccc2)C(=O)C12CCN(Cc1cc(Cl)ccc1O)CC2 14530946 WJXXKRVFBADIKG-UHFFFAOYSA-N 471.985 3.881 10 50 JHCA CCc1ccccc1N(CC(=O)N1CCN(c2ccc(OC)cc2)CC1)S(=O)(=O)c1ccccc1 16156619 AXZAZRYIJUMAEA-UHFFFAOYSA-N 493.629 3.802 10 50 JHCA C[C@H](NC(=O)c1cc(S(=O)(=O)N(C)C)c(Cl)cc1Cl)c1ccc(N2CCOCC2)cc1 12401870 XFBMAUVHUYEDDO-AWEZNQCLSA-N 486.421 3.571 10 50 JHCA CCCCN1C(=O)/C(=C2\SC(=S)N(CCC(=O)O)C2=O)c2cc(Br)ccc21 16731533 XYSCCMLLLPMVHR-PFONDFGASA-N 469.382 3.642 10 50 JHCA Cc1ccc(C(=O)NN2C(=O)/C(=C3/C(=O)Nc4ccc(Br)cc43)SC2=S)cc1 1201994 YTEVSVVWEPLGEC-PFONDFGASA-N 474.361 3.626 10 50 JHCA C[C@@H](NC(=O)CCc1ccccc1)c1nnc2n1CCN(C/C=C/c1ccc(N(C)C)cc1)CC2 12247696 BXIUNBDRKXJLGV-HWWNHIDJSA-N 472.637 3.726 10 50 JHCA COc1ccc(N2C(=O)[C@H]3[C@H](C2=O)C2(O[C@H]3c3ccc(F)cc3)C(=O)c3ccccc3C2=O)cc1 239347321 MSJQZPSUCIJXDT-BDTNDASRSA-N 471.440 3.529 10 50 JHCA COc1cc(/C=C2\SC(=S)N([C@@H]3CCS(=O)(=O)C3)C2=O)ccc1OCc1ccccc1 13426877 RVXVTFZGWSCFLZ-SYERDGIWSA-N 475.613 3.663 10 50 JHCA CCN(Cc1ccccc1)C(=O)CN1C(=O)/C(=C\c2cc(OC)c(OC)c(OC)c2)SC1=S 11852884 PVCQZADJURCLDI-DEDYPNTBSA-N 486.615 3.962 10 50 JHCA COc1ccc(-c2coc3c(CN4C[C@@H]5C[C@H](C4)Cn4c5cccc4=O)c(O)ccc3c2=O)cc1 11865361 WKQHKMRCOFAVLC-MJGOQNOKSA-N 470.525 3.955 10 50 JHCA biogenic CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(SC)cc3)c(=O)n2[C@@H]1c1ccc(N(C)C)cc1 2992710 ZCARHIXSGAWJOD-FQWPPLDYSA-N 493.654 3.586 10 50 JHCA CCOc1cc(/C=C2/C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)N=C2O)cc(Br)c1O 16156289 WRAAQTQIBPEHMR-NTUHNPAUSA-N 476.239 3.968 10 50 JHCA Cc1ccc(CN2C(=O)/C(=C/c3c(NC[C@H]4CCCO4)nc4ccccn4c3=O)SC2=S)cc1 16713593 ZQEYVSXAZWPDTE-RXWSAZGZSA-N 492.626 3.995 10 50 JHCA Cn1c(CNC(=O)Cn2c3c(c4ccccc42)CCn2c-3nc3ccccc3c2=O)nc2ccccc21 888103837 CSADLWHJDKHQIP-UHFFFAOYSA-N 488.551 3.777 10 50 JHCA O=C(CCCN1C(=O)/C(=C/c2ccc3c(c2)OCO3)SC1=S)Nc1ccccc1[N+](=O)[O-] 8819616 HMJVMHXFMSKZGI-WQRHYEAKSA-N 471.516 3.944 10 50 JHCA CCCC1=NN2C(=N)/C(=C/c3ccc(OS(=O)(=O)c4ccccc4[N+](=O)[O-])cc3)C(=O)N=C2S1 9068963 FSVXECFSLNZEQP-FDXKLOFQSA-N 499.530 3.782 10 50 JHCA CCOc1ccc(/C=C2\SC(=S)N(CCC(=O)N(CCO)c3ccccc3)C2=O)cc1 3865606 UFPQCQAZICMNGP-SILNSSARSA-N 456.589 3.702 10 50 JHCA COc1cc(N2C(=O)N=C(O)/C(=C\c3cnc(-c4ccccc4)nc3)C2=O)cc(OC)c1OC 1179932 OVVODLRIYGIOSS-RQZCQDPDSA-N 460.446 3.676 10 50 JHCA Cc1cccn2c(=O)c(/C=C3\SC(=S)N(Cc4ccco4)C3=O)c(N3C[C@@H](C)O[C@H](C)C3)nc12 2388382 VVJABWDNAGICIY-HVVUQACZSA-N 496.614 3.611 10 50 JHCA COc1cccc(N2C(=O)[C@H]3[C@H](C2=O)C2(O[C@H]3c3ccc(C)cc3)C(=O)c3ccccc3C2=O)c1 245266152 ITCQMQJPRGFTLU-ZRBLBEILSA-N 467.477 3.699 10 50 JHCA COc1cc(/C=C2/SC(=S)N([C@@H]3CCS(=O)(=O)C3)C2=O)ccc1OCc1ccccc1 1165832 RVXVTFZGWSCFLZ-XNHPLOEXSA-N 475.613 3.663 10 50 JHCA COc1cc(/C=C2\SC(=S)N(NC(=O)c3ccc(Br)cc3)C2=O)ccc1O 1254086 SEEZSHQJYHZXAG-DHDCSXOGSA-N 465.350 3.710 10 50 JHCA COc1cc2c(cc1OC)[C@@H](c1ccccc1O)N([C@@H]1CC(=O)N(c3ccccc3)C1=O)CC2 36373614 NAMUXVGCWMQULM-QFQXNSOFSA-N 458.514 3.689 10 50 JHCA COc1ccc(N2C(=O)NC(=O)/C(=C/c3cn(CC(=O)Nc4ccccc4)c4ccccc34)C2=O)cc1 9186012 CBPPRZGPAAIZIS-HAHDFKILSA-N 494.507 3.955 10 50 JHCA Cc1ccc([C@@H]2OC3(C(=O)c4ccccc4C3=O)[C@@H]3C(=O)N(c4cccc(F)c4)C(=O)[C@@H]23)cc1 100879086 BENQTCPXQNJRAZ-FSSWDIPSSA-N 455.441 3.829 10 50 JHCA Cc1ccc([C@@H]2OC3(C(=O)c4ccccc4C3=O)[C@H]3C(=O)N(c4ccc(C)cc4)C(=O)[C@H]32)cc1 229449455 HYYLXAPWWYFABG-ZLNRFVROSA-N 451.478 3.999 10 50 JHCA O=c1cccc2n1C[C@H]1C[C@H]2CN(Cc2cc(Br)cc(Br)c2O)C1 100504830 BPVCVCIEGAILJC-RYUDHWBXSA-N 454.162 3.698 10 50 JHCA COc1ccc(/C=C2/SC(=S)N(CC(=O)Nc3sc4c(c3C(N)=O)CCCC4)C2=O)cc1 1787938 DBEKAMDUGQSPBL-MHWRWJLKSA-N 487.628 3.574 10 50 JHCA COc1ccccc1[C@@H]1OC2(C(=O)c3ccccc3C2=O)[C@@H]2C(=O)N(c3ccccc3C)C(=O)[C@@H]12 18069201 BLRHRHIMIOSVQB-VJBWXMMDSA-N 467.477 3.699 10 50 JHCA CCc1ccc(OCCCN/C=C2/C(=O)NC(=O)N(c3cccc(C(F)(F)F)c3)C2=O)cc1 100556668 PEBXHRHWMDRBCC-RGEXLXHISA-N 461.440 3.793 10 50 JHCA CC1CCN(c2nc3ccccn3c(=O)c2/C=C2\SC(=S)N(Cc3ccco3)C2=O)CC1 1185546 CILZHPWEUMGBSO-AQTBWJFISA-N 466.588 3.925 10 50 JHCA CCN(CC)c1ccc(CN2CCc3nnc([C@@H](C)NC(=O)c4cc(F)ccc4F)n3CC2)cc1 20909398 OBXOTVBJWZGDLD-GOSISDBHSA-N 482.579 3.952 10 50 JHCA COc1ccc(/C=C2\SC(=S)N(CCCC(=O)N(CCO)c3ccccc3)C2=O)cc1OC 8819510 IMWLQJHPTRJDFJ-PGMHBOJBSA-N 486.615 3.711 10 50 JHCA Cc1ccc(S(=O)(=O)Nc2cc(Sc3ncn[nH]3)c(O)c3ccccc23)cc1[N+](=O)[O-] 8859983 CIACXZYBFFOPCZ-UHFFFAOYSA-N 457.493 3.832 10 50 JHCA O=C1NC(=O)N(c2cccc([N+](=O)[O-])c2)C(=O)/C1=C/c1ccc(OCc2ccc(C(=O)O)cc2)cc1 2832987 JVEUYHPSUGQBPP-CIAFOILYSA-N 487.424 3.538 10 50 JHCA COc1ccc(N2CCN(C(=O)c3cc(Br)cc(C)c3OC)CC2)c([N+](=O)[O-])c1 4125210 BVOJZFBJRFONEA-UHFFFAOYSA-N 464.316 3.645 10 50 JHCA COc1cc(/C=C2/SC(=S)N(c3c(C)n(C)n(-c4ccccc4)c3=O)C2=O)ccc1O 11617263 SZESRDLHBLPEJF-LDADJPATSA-N 453.545 3.604 10 50 JHCA CCOc1cccc(N2C(=O)/C(=C/c3cc(OC)c(OC)cc3[N+](=O)[O-])C(O)=NC2=S)c1 2260229 LODUDLILDXDUND-OVCLIPMQSA-N 457.464 3.682 10 50 JHCA CC(C)C1=NN2C(=N)/C(=C/c3ccccc3OS(=O)(=O)c3ccccc3[N+](=O)[O-])C(=O)N=C2S1 12382048 IJIHKTWSEOXZKI-CKFBTKOKSA-N 499.530 3.638 10 50 JHCA COc1ccc(N2CCN(C(=O)C[C@]3(c4ccccc4F)CC(=O)N(C4CCCC4)C3=O)CC2)cc1 11787357 ARYILIKZFPAAPW-MUUNZHRXSA-N 493.579 3.513 10 50 JHCA CCOc1cc(/C=C2/C(=O)NC(=O)N=C2O)cc(Br)c1OCc1ccc(C(=O)O)cc1 16267269 XNMIFKASPNRNPB-UHFFFAOYSA-N 489.278 3.715 10 50 JHCA CC(=O)N1CCN(C2=NC(=O)/C(=C/c3ccc(-c4ccc(Br)cc4)o3)S2)CC1 868858 QXXPDAIYVYMURE-PDGQHHTCSA-N 460.353 3.844 10 50 JHCA CCOc1cc(C=C2C(=O)NC(=O)NC2=O)cc(Cl)c1OCCOc1cc(C)ccc1C 2977462 YJOLZOABXYPTKF-UHFFFAOYSA-N 458.898 3.563 10 50 JHCA CN(C)Cc1cc(C(C)(C)c2cc(CN(C)C)c(O)c(CN(C)C)c2)cc(CN(C)C)c1O 4257717 LLIYAFSMVQLZQF-UHFFFAOYSA-N 456.675 3.670 10 50 JHCA Cc1noc(CCCNC(=O)CCn2c3c(c4ccccc42)CCN2C(=O)c4ccccc4N(C)[C@@H]32)n1 1772501083 PLKWKLKBGKKNQQ-HHHXNRCGSA-N 498.587 3.619 10 50 JHCA C[C@H](C(=O)Nc1cccc2c1C(=O)c1ccccc1C2=O)N1CCCN(C(=O)c2cccc(F)c2)CC1 913203277 DBCHESSTJYFDHU-GOSISDBHSA-N 499.542 3.776 10 50 JHCA O=C1NC(=O)N(c2ccccc2F)C(=O)/C1=C/c1ccc(OCc2cccc(C(=O)O)c2)cc1 2155841 GDYMLGRDHRHXGG-CPNJWEJPSA-N 460.417 3.769 10 50 JHCA COCc1c(C(=O)N2CCN(c3ccc(OC)cc3)CC2)c(=O)cc(C)n1CCCc1ccccc1 14992886 ZCAVJEXJMVKIBK-UHFFFAOYSA-N 489.616 3.907 10 50 JHCA COc1ccc(N2C(=O)[C@@H]3[C@@H](c4ccc(F)cc4)OC4(C(=O)c5ccccc5C4=O)[C@@H]3C2=O)cc1 100131343 MSJQZPSUCIJXDT-FDFHNCONSA-N 471.440 3.529 10 50 JHCA Cc1cccn2c(=O)c(/C=C3\SC(=S)N(Cc4ccccc4)C3=O)c(NC[C@@H]3CCCO3)nc12 1296330 HAVBHLXZWUQMDE-YNGKYYQNSA-N 492.626 3.995 10 50 JHCA CN(c1ccc(CNC(=O)c2cc(C3CC3)nc3c2c(O)nc(=O)n3C)cc1)C1CCCCC1 742415998 HWAIXFSHJCIWKD-UHFFFAOYSA-N 461.566 3.610 10 50 JHCA CCOc1cc(/C=C2\C(=O)NC(=O)N(c3cccc(Br)c3)C2=O)cc(Cl)c1O 1185804 TVNNDGYXDRBMKV-AWNIVKPZSA-N 465.687 3.873 10 50 JHCA O=C(O)CN1C(=O)/C(=C2/C(=O)N(Cc3ccccc3)c3ccc(Br)cc32)SC1=S 1766380 OPMBYWUSDMJJED-MSUUIHNZSA-N 489.372 3.652 10 50 JHCA CCOc1ccc(NC(=O)CN2C(=O)/C(=C\c3cc(OC)c(OC)c(OC)c3)SC2=S)cc1 11852878 XWRNNGCAZATDOL-XDHOZWIPSA-N 488.587 3.951 10 50 JHCA Cc1ccc([C@@H]2OC3(C(=O)c4ccccc4C3=O)[C@H]3C(=O)N(c4ccccc4F)C(=O)[C@H]32)cc1 169694787 JLYNNJFGIDTPQX-VSKRKVRLSA-N 455.441 3.829 10 50 JHCA CC[C@H](C)N1C(=O)/C(=C\c2c(N3C[C@H](C)O[C@@H](C)C3)nc3c(C)cccn3c2=O)SC1=S 216134762 JTSOONOKRIUKBG-ZWWKTSQVSA-N 472.636 3.616 10 50 JHCA COc1ccc(OC)c(N2C(=O)[C@H]3[C@H](C2=O)C2(O[C@H]3c3ccc(C)cc3)C(=O)c3ccccc3C2=O)c1 239378396 OQXSMTYVHUOXHF-VXNXHJTFSA-N 497.503 3.707 10 50 JHCA COc1ccc2c(c1)C=C[C@@H]1N2[C@H](C(C)=O)[C@@H](C(=O)c2ccccn2)[C@@]12C(=O)Nc1ccccc12 245311060 LZBVGPLDMASHQE-CDILPITASA-N 465.509 3.652 10 50 JHCA CNC(=O)c1ccc(NC(=O)Cn2c3c(c4ccccc42)CCn2c-3nc3ccccc3c2=O)cc1 888104750 KSBDWBDEHBNQTE-UHFFFAOYSA-N 477.524 3.573 10 50 JHCA CCCN1C(=O)/C(=C2/C(=O)N(CC(=O)Nc3ccc(OC)cc3)c3ccccc32)SC1=S 2674194 IJYHAWOHBGTOGQ-VXPUYCOJSA-N 467.572 3.662 10 50 JHCA COc1cc(/C=C2\C(=N)N3N=CSC3=NC2=O)cc(Br)c1OC(=O)c1cccs1 16265646 QUQAHGRXRSKPSQ-PVWVFUOQSA-N 491.348 3.987 10 50 JHCA COc1cc(/C=C2\SC(=S)N([C@@H]3CCS(=O)(=O)C3)C2=O)ccc1OCCC(C)C 13426881 HYWCYZYQHNFHJZ-JQFNYASXSA-N 455.623 3.508 10 50 JHCA CN(c1nc2ccccn2c(=O)c1/C=C1/SC(=S)N(C[C@H]2CCCO2)C1=O)C1CCCCC1 39943851 ZVGISRMYTDEXOF-GMYFBSLISA-N 484.647 3.844 10 50 JHCA CCN1CCN(c2ccc(F)cc2[C@H](C)NC(=O)N(C)Cc2ccc(N3CCOCC3)cc2)CC1 726277665 DBXBSYLNKUXSPT-NRFANRHFSA-N 483.632 3.707 10 50 JHCA Cc1nnc(NC(=O)CCn2c3c(c4ccccc42)CCN2C(=O)c4ccccc4N(C)[C@H]32)s1 1775971271 HRSBMORNMXDGSK-QHCPKHFHSA-N 472.574 3.977 10 50 JHCA COc1ccccc1N1C(=O)[C@@H]2[C@@H](c3ccc(C)cc3)OC3(C(=O)c4ccccc4C3=O)[C@H]2C1=O 101099775 BVCCFCSRUWVCKM-YTFSRNRJSA-N 467.477 3.699 10 50 JHCA O=S(=O)(Nc1ccc(NS(=O)(=O)c2cccc3ncccc23)cc1)c1ccc2c(c1)OCCO2 726519408 HEAGQAUHNKYICV-UHFFFAOYSA-N 497.554 3.608 10 50 JHCA CCN(CC)c1ccc([C@@H]2NC(=S)N[C@](O)(C(F)(F)F)[C@H]2C(=O)c2cccs2)cc1 245245603 DWFUVRJOYMTMCO-JTDSTZFVSA-N 457.543 3.863 10 50 JHCA COC(=O)C[C@@H](c1c[nH]nc1-c1ccccc1)c1c(O)n(CCc2ccc(O)c(O)c2)c(C)cc1=O 409414665 ZRTDKKBZSXGJTL-IBGZPJMESA-N 489.528 3.601 10 50 JHCA COCCCN1C(=O)/C(=C\c2c(N(C)Cc3ccccc3)nc3c(C)cccn3c2=O)SC1=S 1745666 GFDIFZZKEXBTOG-HMMYKYKNSA-N 494.642 3.877 10 50 JHCA COc1cc(/C=C2/C(=O)N(c3ccc([N+](=O)[O-])cc3)N=C2C)cc(Br)c1OCC(=O)O 100985018 CAGIFAHCTFIBHX-VIZOYTHASA-N 490.266 3.635 10 50 JHCA Cc1cc([N+](=O)[O-])ccc1N1C(=O)[C@H]2[C@H](C1=O)C1(O[C@H]2c2ccccc2)C(=O)c2ccccc2C1=O 239121193 JMMQRWZZOPIFOI-BDTNDASRSA-N 482.448 3.598 10 50 JHCA O=C1/C(=C/c2c(NC[C@@H]3CCCO3)nc3ccccn3c2=O)SC(=S)N1Cc1ccccc1 1302922 DCZHYLAWJRAVER-NFBGKYEXSA-N 478.599 3.687 10 50 JHCA O=C(Cn1c2c(c3ccccc31)CCn1c-2nc2ccccc2c1=O)NCCn1cnc2ccccc21 888104013 UMHLOHODVLLFAK-UHFFFAOYSA-N 488.551 3.740 10 50 JHCA COc1cc(C=C2C(=O)NC(=S)NC2=O)cc(Cl)c1OCc1ccc(Br)cc1 1174099 WGLGWBXOGIYLTF-UHFFFAOYSA-N 481.755 3.604 10 50 JHCA Cc1ccc(C(=O)O)cc1-c1ccc(/C=C2\C(=O)NC(=S)N(c3cccc(F)c3)C2=O)o1 3463027 VLHPEUNBQPFLRF-WOJGMQOQSA-N 450.447 3.924 10 50 JHCA COc1ccc(S(=O)(=O)Nc2cc(Sc3ncn[nH]3)c(O)c3ccccc23)cc1[N+](=O)[O-] 8859981 JMYRQEWPQCOXCV-UHFFFAOYSA-N 473.492 3.532 10 50 JHCA COc1ccc(N2C(=O)[C@@H]3[C@@H](c4ccccc4C)OC4(C(=O)c5ccccc5C4=O)[C@@H]3C2=O)cc1OC 18249637 JIWMDXCGEGFEFD-KMDXXIMOSA-N 497.503 3.707 10 50 JHCA COc1cc(C=C2C(=O)N(c3ccccc3)C(=O)N(c3ccccc3)C2=O)cc([N+](=O)[O-])c1O 16677489 SJHPMPPOMLPACF-UHFFFAOYSA-N 459.414 3.892 10 50 JHCA COc1ccc(-n2c(/C=C/N(C)C)c([N+](=O)[O-])c3ccc(O)c(CN4CCOCC4)c32)cc1 22146835 YPQMYQKFVYGMMW-ZHACJKMWSA-N 452.511 3.617 10 50 JHCA COC(=O)C1=C(C)N(c2ccccc2F)C(=O)/C1=C/c1ccc(CNS(=O)(=O)c2ccccc2)o1 32193820 ZSPFUESJOJMJKE-XSFVSMFZSA-N 496.516 3.774 10 50 JHCA Cc1ccc(S(=O)(=O)Nc2ccc(O)c([C@@H](C(=O)OC(C)C)C(=O)C(F)(F)F)c2)c(C)c1 6038769 KTVZOZSOJCYHJJ-GOSISDBHSA-N 473.469 3.976 10 50 JHCA CCCc1cc(=O)oc2c([C@@H](CC(=O)OC)c3cc4cccc5c4n(c3=O)CC5)c(O)c(O)cc12 1857526315 ZLBNQOIIZFFOJZ-SFHVURJKSA-N 475.497 3.723 10 50 JHCA CCOC(=O)c1c(-n2c(C)cc(/C=C3/C(=O)NC(=S)N=C3O)c2C)sc2c1CCCC2 1410545 CIDRMTABINCFNT-UHFFFAOYSA-N 457.577 3.966 10 50 JHCA COc1ccc(N2CCN(C(=O)c3cc4c(s3)-c3ccccc3S(=O)(=O)C4)CC2)cc1 9407519 YVIJPELUPZUEJX-UHFFFAOYSA-N 454.573 3.673 10 50 JHCA in-vitro COc1cc(Br)c(/C=C2\C(=O)NC(=O)N(c3cc(C)cc(C)c3)C2=O)cc1OC 1215185 JVIGGADLILQZSW-OVCLIPMQSA-N 459.296 3.750 10 50 JHCA COc1ccc(N2CCN(C(=O)CN(c3ccc(C)cc3)S(=O)(=O)c3ccc(F)cc3)CC2)cc1 9113619 HLQWSXVSBBPXLR-UHFFFAOYSA-N 497.592 3.687 10 50 JHCA COc1ccc(C(=O)Oc2ccc(/C=C3/C(=O)NC(=O)N(Cc4ccccc4)C3=O)cc2)cc1OC 16247590 SJEGXVJNDHHZJL-STZFKDTASA-N 486.480 3.585 10 50 JHCA COc1ccccc1N1C(=O)[C@H]2[C@H](C1=O)C1(O[C@H]2c2ccc(C)cc2)C(=O)c2ccccc2C1=O 239025590 BVCCFCSRUWVCKM-ZRBLBEILSA-N 467.477 3.699 10 50 JHCA CCOc1cc(/C=C2\C(=O)N(CCc3ccc(OC)c(OC)c3)C(C)=C2C(=O)OC)ccc1O 1178408 CVTWAQIJVCIWJM-UYRXBGFRSA-N 467.518 3.723 10 50 JHCA CCN1CCC[C@@H]1CNC(=O)CCn1c2c(c3ccccc31)CCn1c-2nc2ccccc2c1=O 888105115 XKGDFIWEXAVIOS-LJQANCHMSA-N 469.589 3.565 10 50 JHCA NS(=O)(=O)c1ccc(-c2ccc(/C=C3\SC(=S)N(Cc4ccccc4)C3=O)o2)cc1 2286639 BJOJDXPCULFANQ-UNOMPAQXSA-N 456.570 3.995 10 50 JHCA CCCCN1C(=O)/C(=C/c2c(NC[C@@H]3CCCO3)nc3c(C)cccn3c2=O)SC1=S 2300088 QSOCMWYILJCGOW-ZKMNFCBKSA-N 458.609 3.595 10 50 JHCA Cc1ccc(S(=O)(=O)N2C[C@H](C)N(C(=O)C(F)(F)F)[C@H]2c2ccc(N(C)C)cc2)cc1 230019214 MUBLHLGGHQUFOB-KXBFYZLASA-N 455.502 3.544 10 50 JHCA Cc1nonc1CNC(=O)[C@@H]1C[C@H](Sc2ccc(F)cc2)CN1Cc1cc(Cl)ccc1O 15000785 BZHNPMCLPMGVSL-ICSRJNTNSA-N 476.961 3.928 10 50 JHCA Cc1ccc(S(=O)(=O)Oc2ccccc2/C=C2/C(=N)N3N=C(C(F)(F)F)SC3=NC2=O)cc1 13940342 DLEONPCFMSJIAO-ZTOJTDSYSA-N 494.476 3.944 10 50 JHCA CCN(CC)c1ccc(CN2CCc3nnc([C@H](C)NC(=O)c4ccccc4C)n3CC2)cc1 20450118 DYDIILBWWQPBGC-NRFANRHFSA-N 460.626 3.982 10 50 JHCA O=C1NC(=O)C(=Cc2ccc(OCc3ccc(Br)cc3)c(Br)c2)C(=O)N1 113353687 CSNDFBHAXIRVPD-UHFFFAOYSA-N 480.112 3.540 10 50 JHCA CCN(CC)c1ccc(/C=c2\sc3nc(-c4ccc(Br)cc4)nn3c2=O)cc1 16266602 KJEYNDKIWPBOPX-AQTBWJFISA-N 455.381 3.974 10 50 JHCA COC(=O)c1sc(NC(=O)Cn2c3c(c4ccccc42)CCn2c-3nc3ccccc3c2=O)nc1C 952961776 XKFAHILOQZBRBJ-UHFFFAOYSA-N 499.552 3.765 10 50 JHCA Cc1ccc(NC(=O)CN2C(=O)/C(=C3\SC(=S)N(C[C@@H]4CCCO4)C3=O)c3ccccc32)cc1 1895372 XBFKHMPDTPFDHK-NFFVOIMASA-N 493.610 3.731 10 50 JHCA CCc1ccc(/C=C2\SC(=S)N(CC(=O)N3CCN(c4ccccc4)CC3)C2=O)cc1 1180227 IRMAVOHMWGSSGS-PGMHBOJBSA-N 451.617 3.799 10 50 JHCA C[C@H]1CN(c2ccc(CNC(=O)COC(=O)CCC(=O)c3ccc4c(c3)CCC4)cc2F)C[C@@H](C)O1 918990629 CTEZXKYPVTUQHT-KDURUIRLSA-N 496.579 3.751 10 50 JHCA O=C1/C(=C/c2c(NCCc3ccccc3)nc3ccccn3c2=O)SC(=S)N1C[C@@H]1CCCO1 1146560 YANGOEUBGSIDGO-BAOGPQIGSA-N 492.626 3.729 10 50 JHCA COc1cc(Br)cc(/C=C2\C(=O)NC(=O)N(c3ccc(C)c(C)c3)C2=O)c1OC 1180281 YBFUWZQEUYRXEH-CXUHLZMHSA-N 459.296 3.750 10 50 JHCA COc1ccc(/C=C2\SC(=S)N(CCC(=O)Nc3ccc([N+](=O)[O-])cc3O)C2=O)cc1OC 3865684 QAUDRXWWNARMBA-ZDLGFXPLSA-N 489.531 3.548 10 50 JHCA CCN1C(=O)/C(=C2/C(=O)N(CC(=O)Nc3ccccc3Cl)c3ccccc32)SC1=S 16730741 BHZAZPDAMOTPEU-ZCXUNETKSA-N 457.964 3.917 10 50 JHCA CCc1nnc(NC(=O)CCCN2C(=O)/C(=C\c3ccc(C(=O)OC)cc3)SC2=S)s1 6574340 CLCNRICSUOAXHT-SDNWHVSQSA-N 476.605 3.507 10 50 JHCA CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(Cl)cc3)c(=O)n2[C@@H]1c1ccc(N(C)C)cc1 2472798 ORVGKKKWWGGEGH-FBHQFGEZSA-N 482.005 3.518 10 50 JHCA O=C1c2ccccc2-c2c1c1ccccc1c(=O)n2-c1cccc(-c2n[nH]c(Cn3cncn3)n2)c1 828330787 IEUBKJUIOBMNKD-UHFFFAOYSA-N 471.480 3.627 10 50 JHCA COc1cc(S(=O)(=O)N2CCCCC2)ccc1N/C=C1/C(=O)N(c2ccccc2)N=C1C 100296120 CNHURGLJEPASDF-CAPFRKAQSA-N 454.552 3.588 10 50 JHCA COc1ccc(/C=C2\C(=O)NC(=S)N(c3cccc(Cl)c3)C2=O)cc1Br 16676161 KRAOZZSVCBGNRN-NTUHNPAUSA-N 451.729 3.942 10 50 JHCA COc1ccc(N2CCN(C(=O)CN(C3CCCCC3)S(=O)(=O)c3ccc(F)cc3)CC2)cc1 9246790 MJXSQDGIJBGALP-UHFFFAOYSA-N 489.613 3.507 10 50 JHCA COc1ccc(S(=O)(=O)c2cc(NS(=O)(=O)c3ccc(Cl)cc3)cc(C)c2O)cc1 2503804 ZTSAVCSSYUWTKM-UHFFFAOYSA-N 467.952 3.996 10 50 JHCA CC(C)CN1C(=O)N(Cc2ccccn2)C(=O)C12CCN(Cc1ccc3c(c1)CCCN3C)CC2 14751610 FIIHPGUYTVSGIK-UHFFFAOYSA-N 475.637 3.919 10 50 JHCA COc1ccc(/N=N/[C@H]2C(=O)N(c3ccccc3)N=C2NS(=O)(=O)c2ccc(C)cc2)cc1 102101787 JUURTHRQKLTTIT-JOWZZTKRSA-N 463.519 3.795 10 50 JHCA COC(=O)C[C@H](c1cccc(OC(F)F)c1)c1c(O)cc(C)n(CCc2ccc(O)c(O)c2)c1=O 253414311 XBCFPXFIMWSTTM-GOSISDBHSA-N 489.471 3.813 10 50 JHCA Cc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3)C2c2ccc(N(C)C)cc2)cc1 1192188 QFRNOWHNWPEGBQ-UHFFFAOYSA-N 499.658 3.763 10 50 JHCA CCOc1c(Br)cc(/C=C2\C(=O)NC(=O)N(c3ccc(OC)cc3)C2=O)cc1OC 1208188 DPENROZBDGNETR-OQLLNIDSSA-N 475.295 3.531 10 50 JHCA COC(=O)c1ccc(N2C(=O)NC(=O)/C(=C/c3cccc(OCc4ccccc4)c3)C2=O)cc1 6579927 PCRVTNQUCVXPKN-JCMHNJIXSA-N 456.454 3.719 10 50 JHCA COc1ccc(NC(=O)CN2C(=O)/C(=C3\SC(=S)N(C(C)C)C3=O)c3ccccc32)c(OC)c1 16729755 KLEFHKUBSBVQNT-MRCUWXFGSA-N 497.598 3.669 10 50 JHCA COc1ccccc1C(=O)Nc1cccc(N2CCC(N3CCN(C(=O)c4ccco4)CC3)CC2)c1 15067038 DJRYRTWMDCPBPW-UHFFFAOYSA-N 488.588 3.967 10 50 JHCA CN1c2ccccc2C(=O)N2CCc3c(n(CCC(=O)NCCc4ccncc4)c4ccccc34)[C@@H]21 1775971802 NFQOYDFPKKOBFJ-MUUNZHRXSA-N 479.584 3.932 10 50 JHCA Cc1cc(/C=C2/C(=O)NC(=S)N(c3ccc(F)cc3)C2=O)c(C)n1-c1ccc2c(c1)OCO2 15012832 FBZMPEPPUMNUGQ-GRSHGNNSSA-N 463.490 3.793 10 50 JHCA CCOc1cc(C=C2C(=O)OC(C)(C(C)(C)C)OC2=O)cc(I)c1O 1405985 NHSQDNGPRWEXIA-UHFFFAOYSA-N 460.264 3.641 10 50 JHCA O=C1C(=CNCc2ccc3c(c2)OCO3)C(=O)N(C2CCCCC2)C(=O)N1C1CCCCC1 19770867 CZBRIAAYLFIVNA-UHFFFAOYSA-N 453.539 3.845 10 50 JHCA COc1ccc(N2CCN(C[C@@H]3C(=O)O[C@@H]4C[C@@]5(C)CCC[C@]6(CO6)[C@H]5C[C@@H]43)C[C@H]2C)cc1 252694820 QNAQXRSCTQFKEU-JMOCWXMQSA-N 454.611 3.733 10 50 JHCA biogenic COC(=O)C[C@H](c1cc(F)c(F)c(F)c1)c1c(O)n(CCc2ccc(O)c(O)c2)c(C)cc1=O 409413780 INAZRDVCJWJTOS-OAHLLOKOSA-N 477.435 3.629 10 50 JHCA Cc1cccn2c(=O)c(/C=C3\SC(=S)N(Cc4ccco4)C3=O)c(NC[C@H]3CCCO3)nc12 1166167 JYHMQVDJADBLFC-JQFNYASXSA-N 482.587 3.588 10 50 JHCA CC[C@@H](C)N1C(=O)/C(=C/c2c(NC[C@@H]3CCCO3)nc3c(C)cccn3c2=O)SC1=S 16700876 XHEGALNPEGEXHT-HJHPPFKDSA-N 458.609 3.594 10 50 JHCA COc1ccc(N2C(=O)[C@@H]3ON(c4cccc([N+](=O)[O-])c4)[C@H](c4ccc(N(C)C)cc4)[C@H]3C2=O)cc1 245325621 GPSBPCRAJCYULB-WXFUMESZSA-N 488.500 3.721 10 50 JHCA COc1ccccc1N1C(=O)[C@@H]2[C@H](c3ccccc3C)OC3(C(=O)c4ccccc4C3=O)[C@@H]2C1=O 18046790 VCSFDLJBNIZNML-VABKMULXSA-N 467.477 3.699 10 50 JHCA CCOC(=O)c1ccc(N2NC(=O)/C(=C/c3ccc(OC(=O)c4cccs4)cc3)C2=O)cc1 12285058 QWDVWMXPMDTBOG-RGEXLXHISA-N 462.483 3.605 10 50 JHCA CCOc1cc(/C=C2/C(=O)NC(=O)N(c3ccc(CC)cc3)C2=O)c(Br)cc1O 16161653 AOWPKBGMNXADEL-DHDCSXOGSA-N 459.296 3.782 10 50 JHCA CN(C)c1ccc([C@H]2CC(c3cccs3)=NN2C(=O)CSC(=S)N2CCOCC2)cc1 39959694 DDVWWEFMDIBEQC-LJQANCHMSA-N 474.677 3.842 10 50 JHCA O=C1c2ccccc2C(=O)c2c1cc(S(=O)(=O)Nc1ccc(C(F)(F)F)cc1)c(O)c2O 72194202 XKVNBCMGEUDKNP-UHFFFAOYSA-N 463.389 3.693 10 50 JHCA NC(=O)C1CCN(C2=NC(=O)/C(=C/c3cn(-c4ccccc4)nc3-c3cccs3)S2)CC1 1165016 IHKNICRGLOYEMB-UYRXBGFRSA-N 463.588 3.768 10 50 JHCA CC1=NN(c2ccc(C)c(Cl)c2)C(=O)/C1=C\c1cccn1-c1ccc(S(N)(=O)=O)cc1 8438768 XBRCNIRJKKWSKB-NDENLUEZSA-N 454.939 3.893 10 50 JHCA COC(=O)C1=C(C)N(c2ccccc2)C(=O)/C1=C/c1ccc(CNS(=O)(=O)c2ccc(C)cc2)o1 658268 UMIRBTGYOATTSN-HZHRSRAPSA-N 492.553 3.944 10 50 JHCA CCOCCCN1C(=O)/C(=C2/C(=O)N(CC(=O)Nc3ccc(C)cc3)c3ccccc32)SC1=S 16729386 VYENUDRFMLBRLJ-DQRAZIAOSA-N 495.626 3.978 10 50 JHCA CCOC(=O)[C@@H]1[C@H](c2ccc(N(CC)Cc3ccccc3)cc2)NC(=S)N[C@]1(O)C(F)(F)F 245391914 NSBZBUNSBUCZCD-CNNODRBYSA-N 481.540 3.662 10 50 JHCA O=C1NC(=S)NC(=O)C1=Cc1ccc(-c2ccc(C(=O)OCc3ccccc3Cl)cc2)o1 1163871 FOQOTDBLGKXOTB-UHFFFAOYSA-N 466.902 3.871 10 50 JHCA CCOc1cc(C=C2C(=O)NC(=O)NC2=O)ccc1OCCOc1ccc(C(C)(C)C)cc1 2945927 YBNWXNZGCWIDPL-UHFFFAOYSA-N 452.507 3.590 10 50 JHCA O=C1NC(=O)N(c2ccccc2F)C(=O)/C1=C\c1ccc(OCc2ccc([N+](=O)[O-])cc2)cc1 7003463 REGWXVNZEFWIJI-UYRXBGFRSA-N 461.405 3.979 10 50 JHCA CN1CCN(c2ccc(-n3c4c(c5ccccc5c3=O)C(=O)c3ccccc3-4)cc2C(=O)O)CC1 823792768 RJBIFIMIJKQTSQ-UHFFFAOYSA-N 465.509 3.652 10 50 JHCA COc1ccc(N2C(=O)NC(=O)/C(=C/c3ccc(OC(=O)c4ccco4)cc3)C2=O)cc1Cl 16247426 YUIRJRDIXCOSCO-WJDWOHSUSA-N 466.833 3.827 10 50 JHCA CCOc1ccc(/C=C2\SC(=S)N(CCC(=O)Nc3ccc(O)c(C(=O)O)c3)C2=O)cc1 13606952 QYWACSCGRSRNNU-WQRHYEAKSA-N 472.544 3.719 10 50 JHCA Cc1ccc(CN2C(=O)/C(=C\c3c(N4CCOCC4)nc4c(C)cccn4c3=O)SC2=S)cc1 33313611 QLTSRRMBKOHOEF-XSFVSMFZSA-N 492.626 3.549 10 50 JHCA O=S(=O)(O)c1cc(Cl)cc(/N=N/c2ccc3c(S(=O)(=O)O)cccc3c2O)c1O 100071841 VLAAJQNJDAMMDX-VHEBQXMUSA-N 458.857 3.813 10 50 JHCA CCCN1CCCc2cc(CN3CCc4nnc(CCNC(=O)c5ccc(F)cc5)n4CC3)ccc21 20907330 PIXABZMPAQTASN-UHFFFAOYSA-N 490.627 3.611 10 50 JHCA O=C(Cn1c2c(c3ccccc31)CCn1c-2nc2ccccc2c1=O)NCc1nc2ccccc2[nH]1 888104067 YZLVNSYVMOXZPL-UHFFFAOYSA-N 474.524 3.767 10 50 JHCA Cc1ccc(N2C(=O)NC(=O)/C(=C\c3cc(Cl)c(OCC(=O)O)c(Cl)c3)C2=O)cc1C 2260364 BACZCNCDNDBXHP-MKMNVTDBSA-N 463.273 3.740 10 50 JHCA O=C(CCCN1C(=O)/C(=C/c2ccc3c(c2)OCO3)SC1=S)Nc1cc([N+](=O)[O-])ccc1O 35984032 MMCHCWGFGMYKDU-NVMNQCDNSA-N 487.515 3.649 10 50 JHCA COc1ccc(N2C(=O)NC(=O)/C(=C/c3ccccc3OCCOc3ccccc3)C2=O)cc1 6645280 PFPXGWLQBSFKBI-XLNRJJMWSA-N 458.470 3.819 10 50 JHCA COc1ccc(S(=O)(=O)Nc2ccc(NS(=O)(=O)c3ccc(OC)cc3)c(Cl)c2)cc1 1215468 VCZOOIGCXBMPAO-UHFFFAOYSA-N 482.967 3.959 10 50 JHCA O=C(O)CCN1C(=O)/C(=C2\C(=O)N(Cc3ccccc3Cl)c3ccccc32)SC1=S 1779504 CYMLFEGTSNSAJQ-ISLYRVAYSA-N 458.948 3.933 10 50 JHCA COc1cc(/C=C2/C(=O)NC(=O)N(c3ccc(C(C)C)cc3)C2=O)cc(Br)c1O 12382978 FSYYVOVPXPQWEL-NVNXTCNLSA-N 459.296 3.953 10 50 JHCA COc1ccc(O)c(CN2CCC(CCC(=O)N[C@@H]3CCN(Cc4ccccc4)C3)CC2)c1 12441511 JMZBYXFYEIBCTC-XMMPIXPASA-N 451.611 3.784 10 50 JHCA O=C1NC(=O)N(c2ccccc2)C(=O)/C1=C\Nc1ccc(C(=O)NC23CC4CC(CC(C4)C2)C3)cc1 100640810 VOKZEASWGHKBAV-KQWNVCNZSA-N 484.556 3.964 10 50 JHCA COc1cc2c(cc1OC)[C@@H](c1ccccc1O)N([C@H]1CC(=O)N(c3ccccc3)C1=O)CC2 253917790 NAMUXVGCWMQULM-HFZDXXHNSA-N 458.514 3.689 10 50 JHCA O=C(CCn1c2c(c3ccccc31)CCn1c-2nc2ccccc2c1=O)NCCc1ccccn1 888104577 FRSBISVNGHJYQI-UHFFFAOYSA-N 463.541 3.718 10 50 JHCA C[C@@H]1C[C@@H](C)CN(c2nc3ccccn3c(=O)c2/C=C2\SC(=S)N(C[C@H]3CCCO3)C2=O)C1 252186206 UICGYMWJRHNAJH-PSGICCPGSA-N 484.647 3.557 10 50 JHCA CC(=O)Nc1cc(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c(N=Nc3ccccc3C)c(O)c12 257347615 MWQZCIAZVZWFDV-UHFFFAOYSA-N 479.492 3.721 10 50 JHCA COc1ccc2c3c(n(-c4ccc(O)c(NC(C)=O)c4)c(=O)c2c1OC)-c1ccccc1C3=O 824519521 WWIMBHCCGFACDK-UHFFFAOYSA-N 456.454 3.883 10 50 JHCA biogenic CCOC(=O)N1CCN(C(=O)CCCN2C(=O)/C(=C/C(C)=C/c3ccccc3)SC2=S)CC1 8820583 HSFXWWXPPYZSCK-MOKUSBMGSA-N 487.647 3.915 10 50 JHCA CN(C)CCCn1c(CO)nc2cc(-n3c4c(c5ccccc5c3=O)C(=O)c3ccccc3-4)ccc21 828837231 LFKLYPPKZZNAEW-UHFFFAOYSA-N 478.552 3.996 10 50 JHCA CCCCN1C(=O)/C(=C/c2c(N3C[C@H](C)O[C@@H](C)C3)nc3c(C)cccn3c2=O)SC1=S 8872573 HIHHQDKHAWBOLQ-ONWJRXSLSA-N 472.636 3.618 10 50 JHCA CCCN1C(=O)/C(=C\c2nc3ccccc3c(=O)n2CCCO)c2cc(Br)ccc21 9304395 MTDFRENXFAHIQM-JXAWBTAJSA-N 468.351 3.839 10 50 JHCA CCOc1ccc(N2C(=O)NC(=O)/C(=C\c3cc(Cl)c(OCC(=O)O)c(Cl)c3)C2=O)cc1 22135389 RHTMFYITMWCHDU-VGOFMYFVSA-N 479.272 3.522 10 50 JHCA COc1ccc(N2C(=O)/C(=C/c3cc(C)n(-c4cc(C)ccn4)c3C)C(=O)NC2=S)c(OC)c1 9260417 SAUXZVNRDFGTAY-XDHOZWIPSA-N 476.558 3.646 10 50 JHCA Cc1cc(C)cc(N2C(=O)[C@H]3[C@H](C2=O)C2(O[C@H]3c3ccccc3)C(=O)c3ccccc3C2=O)c1 239173926 OXWAYTVUQVHMGL-ZRBLBEILSA-N 451.478 3.999 10 50 JHCA CCOCCCNC(=O)CCn1c2c(c3ccccc31)CCN1C(=O)c3ccccc3N(C)[C@H]21 1775972083 VGYPSNTUNUPDEU-SANMLTNESA-N 460.578 3.721 10 50 JHCA Cc1cccn2c(=O)c(/C=C3\SC(=S)N(Cc4ccco4)C3=O)c(NC[C@@H]3CCCO3)nc12 13809775 JYHMQVDJADBLFC-GZQZNAIASA-N 482.587 3.588 10 50 JHCA Cc1ccc(N2C(=O)[C@@H]3[C@@H](c4ccccc4)OC4(C(=O)c5ccccc5C4=O)[C@H]3C2=O)cc1C 239184751 QXBFNCLYLHXWGK-YTFSRNRJSA-N 451.478 3.999 10 50 JHCA CCCN1C(=O)/C(=C2\SC(=S)N(C[C@@H]3CCCO3)C2=O)c2cc(Br)ccc21 2695318 GMYDMYWPZJBITD-SUQMRRJOSA-N 467.410 3.956 10 50 JHCA CCCNc1nc2c(C)cccn2c(=O)c1/C=C1/SC(=S)N(Cc2ccc3c(c2)OCO3)C1=O 33362511 KTYIGEMQCHJXHF-YBFXNURJSA-N 494.598 3.955 10 50 JHCA O=C1c2ccccc2C(=O)c2c1c1c3c4c(cccc4c4nc5ccccc5n2c14)S(=O)(=O)N=3 8870394 YHKFLNLEHPIXSG-UHFFFAOYSA-N 461.458 3.610 10 50 JHCA CC(C)N1C[C@@H](NCc2ccccc2O)C[C@H]1C(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1 22911687 FVQYUHLHTDJVFH-GMAHTHKFSA-N 490.570 3.701 10 50 JHCA CC[C@H](C)N1C(=O)/C(=C2/C(=O)N(CC(=O)NCCc3ccccc3)c3ccccc32)SC1=S 2695633 UYFSWTBCISEURS-XGNMISCSSA-N 479.627 3.762 10 50 JHCA COc1ccc2c3c(n(-c4ccc(N(C)C)c(C(=O)O)c4)c(=O)c2c1OC)-c1ccccc1C3=O 824519380 DMGJTHMZFDCBPY-UHFFFAOYSA-N 470.481 3.984 10 50 JHCA biogenic CCCCCOc1ccc(/C=C2/SC(=S)N([C@@H]3CCS(=O)(=O)C3)C2=O)cc1OC 2252284 WDCWVHNMPSBQED-GYZOOYGHSA-N 455.623 3.653 10 50 JHCA COc1cc(/C=C2/SC(=S)N(CC(=O)Nc3ccc(C(C)=O)cc3)C2=O)cc(OC)c1OC 11852880 WEROHFKBEJUTDS-YBFXNURJSA-N 486.571 3.755 10 50 JHCA CCOc1ccccc1N1C(=O)[C@@H]2[C@H](c3ccc(F)cc3)OC3(C(=O)c4ccccc4C3=O)[C@@H]2C1=O 100415725 GHWKPAAMHDFKFG-VABKMULXSA-N 485.467 3.920 10 50 JHCA COc1ccccc1NC(=O)CCN1C(=O)/C(=C/c2ccc(OC)c(OC)c2)SC1=S 1176896 DPIWKIBHDQAAPA-UYRXBGFRSA-N 458.561 3.942 10 50 JHCA CCOc1cc(C=C2C(=O)NC(=S)NC2=O)cc(Br)c1OCc1ccc(C)cc1 1173361 LHMOLNNMGYGSQO-UHFFFAOYSA-N 475.364 3.650 10 50 JHCA CCOC(=O)c1ccc(N2NC(=O)/C(=C/c3ccc(OCc4ccccc4)c(OC)c3)C2=O)cc1 22023154 XHBONHHVVQKVQR-JCMHNJIXSA-N 472.497 3.912 10 50 JHCA COC(=O)C[C@@H](c1ccc(SC)cc1)c1c(O)n(CCc2ccc(O)c(O)c2)c(C)cc1=O 409414413 VEXASYPMJZUPMW-IBGZPJMESA-N 469.559 3.933 10 50 JHCA N=C1/C(=C\c2ccc3c(c2)OCO3)C(=O)N=C2SC(SCCOc3ccccc3)=NN12 16264948 PEKNYHFGWDHPAH-BXODQFHZSA-N 452.517 3.804 10 50 JHCA O=C1/C(=C\c2ccc(-c3ccccc3Br)o2)SC(=S)N1CCS(=O)(=O)O 170623635 QQDOBKMTVGDMOI-NTEUORMPSA-N 474.379 3.798 10 50 JHCA COc1ccc(N2C(=O)[C@@H]3[C@H](c4ccccc4C)OC4(C(=O)c5ccccc5C4=O)[C@@H]3C2=O)cc1 13304627 OXUIUSNSOPMBHV-VABKMULXSA-N 467.477 3.699 10 50 JHCA Cc1cccc([C@@H]2OC3(C(=O)c4ccccc4C3=O)[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@H]23)c1 100436372 OCQKYZZHUNJELP-VABKMULXSA-N 451.478 3.686 10 50 JHCA COc1ccc(/C=C2/SC(=S)N(c3c(C)n(C)n(-c4ccccc4)c3=O)C2=O)cc1OC 8951191 WRPRSCOKEICXFY-CPNJWEJPSA-N 467.572 3.907 10 50 JHCA O=C1/C(=C/c2c(NCCc3ccccc3)nc3ccccn3c2=O)SC(=S)N1C[C@H]1CCCO1 1146557 YANGOEUBGSIDGO-CTBJKRMSSA-N 492.626 3.729 10 50 JHCA COc1ccc(N2C(=O)[C@@H]3[C@@H](c4ccccc4C)OC4(C(=O)c5ccccc5C4=O)[C@H]3C2=O)cc1 101099851 OXUIUSNSOPMBHV-YTFSRNRJSA-N 467.477 3.699 10 50 JHCA COC(=O)C[C@H](c1ccc2ncccc2c1)c1c(O)cc(C)n(CCc2ccc(O)c(O)c2)c1=O 253415188 ZXZHLNBWYAMYOD-HXUWFJFHSA-N 474.513 3.759 10 50 JHCA biogenic O=C(NN1C(=O)/C(=C/c2ccc(Br)cc2)SC1=S)c1ccccc1[N+](=O)[O-] 1214720 QUEXFYZBBOPFKA-ZROIWOOFSA-N 464.322 3.904 10 50 JHCA COc1ccc(N2C(=O)NC(=O)/C(=C/c3ccc(OCCOc4ccccc4)cc3)C2=O)cc1 6645239 GTRYYHPGDJFYLJ-QJOMJCCJSA-N 458.470 3.819 10 50 JHCA COCCN1C(=O)/C(=C2/C(=O)N(CC(=O)Nc3ccc(C)c(C)c3)c3ccccc32)SC1=S 16730674 LBOSNHFGOXBNRC-MRCUWXFGSA-N 481.599 3.507 10 50 JHCA CCOC(=O)c1ccc(-n2c(C)cc(/C=C3/C(=O)NC(=O)N(Cc4ccco4)C3=O)c2C)cc1 15800044 XLXSVYHQWFFRHB-BKUYFWCQSA-N 461.474 3.526 10 50 JHCA CNC(=O)c1cccc(NC(=O)Cn2c3c(c4ccccc42)CCN2C(=O)c4ccccc4N(C)[C@@H]32)c1 1775971756 MLMFJLJXXIATPG-MUUNZHRXSA-N 493.567 3.787 10 50 JHCA COc1cc(/C=C2/C(=O)N(c3cccc([N+](=O)[O-])c3)C(=O)N=C2O)cc(Br)c1O 15837323 VPYLJUXAJOKZAV-LFYBBSHMSA-N 462.212 3.578 10 50 JHCA CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(N(CC)CC)cc3)c(=O)n2[C@H]1c1cccs1 2697622 QRIUOHPKSMZLNA-QDUHJBTASA-N 481.643 3.706 10 50 JHCA NC(=O)C1CCN(C2=NC(=O)/C(=C/c3cn(-c4ccccc4)nc3-c3ccc(F)cc3)S2)CC1 2811825 SEGJJYBSMQJBLN-STZFKDTASA-N 475.549 3.846 10 50 JHCA CC(C)N1C(=O)/C(=C2/C(=O)N(CC(=O)Nc3ccccc3F)c3ccccc32)SC1=S 2695361 GBGZITBRBVYVBE-HNENSFHCSA-N 455.536 3.791 10 50 JHCA COc1ccc(N2C(=O)[C@@H]3[C@@H](c4ccccc4C)OC4(C(=O)c5ccccc5C4=O)[C@@H]3C2=O)cc1 100371460 OXUIUSNSOPMBHV-RJGXRXQPSA-N 467.477 3.699 10 50 JHCA COc1cc(/C=C2/C(=N)N3N=C(C)SC3=NC2=O)ccc1OCc1ccc([N+](=O)[O-])cc1 16116065 SWUXJZNEHGSMTR-KCBCAQTCSA-N 451.464 3.821 10 50 JHCA COc1ccc(N2CCN(C[C@@H]3C(=O)O[C@@H]4C[C@@]5(C)CCC[C@]6(CO6)[C@H]5C[C@@H]43)C[C@@H]2C)cc1 252694821 QNAQXRSCTQFKEU-JQSKSPHYSA-N 454.611 3.733 10 50 JHCA biogenic O=C(CN1C(=O)/C(=C\c2cccc(Br)c2)SC1=S)Nc1ccc([N+](=O)[O-])cc1O 11866662 ODPVNIAPCCUMIR-VIZOYTHASA-N 494.348 3.903 10 50 JHCA CCCc1cc(=O)oc2c([C@H](CC(=O)OC)c3cc4cccc5c4n(c3=O)CC5)c(O)c(O)cc12 1857526314 ZLBNQOIIZFFOJZ-GOSISDBHSA-N 475.497 3.723 10 50 JHCA COc1ccc(CCN2C(=O)N=C(O)/C(=C/c3c(C)[nH]c4ccc([N+](=O)[O-])cc34)C2=O)cc1OC 1138796 SPKYPMCCSZZGCJ-PDGQHHTCSA-N 478.461 3.947 10 50 JHCA COc1cc(OC)c(/C=C2\C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)cc1Br 13471323 AVTVRERYCLWRLH-NTUHNPAUSA-N 465.687 3.786 10 50 JHCA Cc1cccn2c(=O)c(/C=C3\SC(=S)N(C4CCCC4)C3=O)c(NC[C@@H]3CCCO3)nc12 16729513 ZXHKGYNAHDMLQJ-JIHKLPAASA-N 470.620 3.738 10 50 JHCA COc1ccc(Cl)cc1/C=C1\C(=O)NC(=S)N(c2ccc(Br)cc2)C1=O 1184093 HJWVQHGISXYESW-NTEUORMPSA-N 451.729 3.942 10 50 JHCA O=C(O)c1ccc(N2N=C(C(F)(F)F)/C(=C/c3ccc(-c4ccc5c(c4)C(=O)NC5=O)o3)C2=O)cc1 12429045 DHZTVENHRUOXFC-YVLHZVERSA-N 495.369 3.877 10 50 JHCA Cc1ccc(-c2nn(-c3ccccc3)cc2/C=C2/SC(=S)N(CCS(=O)(=O)O)C2=O)cc1 19878963 XEFPJRJQIDICJP-CPNJWEJPSA-N 485.612 3.937 10 50 JHCA COC(=O)C[C@H](c1ccc(OC(C)C)cc1)c1c(O)cc(C)n(CCc2ccc(O)c(O)c2)c1=O 253412043 PSHUGFGQAKLOJD-OAQYLSRUSA-N 481.545 3.998 10 50 JHCA biogenic O=C(CN1C(=O)/C(=C2\SC(=S)N(C3CCCC3)C2=O)c2ccccc21)NCCc1ccccc1 16805551 QGGVSVLGFGEOIE-FCQUAONHSA-N 491.638 3.906 10 50 JHCA COc1ccc(N2CCN(C[C@@H]3C(=O)O[C@@H]4C[C@@]5(C)CCC[C@H](C)[C@]56O[C@H]6[C@@H]43)C[C@H]2C)cc1 252694050 HORBAYPOSKXLJO-XOYCVMEZSA-N 454.611 3.731 10 50 JHCA biogenic COC(=O)Cn1cc(/C=C2/C(=O)N(Cc3ccccc3Cl)C(=O)N=C2O)c2ccccc21 16266737 VMMCMBNGJZPCAK-LICLKQGHSA-N 451.866 3.970 10 50 JHCA COc1ccccc1N1C(=O)[C@@H]2[C@@H](c3cccc(C)c3)OC3(C(=O)c4ccccc4C3=O)[C@H]2C1=O 101903034 WNOBUWCXKKCFJY-YTFSRNRJSA-N 467.477 3.699 10 50 JHCA CCOC(=O)c1ccc(N2C(=O)[C@H]3[C@H](C2=O)C2(O[C@H]3c3cccc(C)c3)C(=O)c3ccccc3C2=O)cc1 239310313 IIMWVQCRKUTPNA-VXNXHJTFSA-N 509.514 3.867 10 50 JHCA COCCCN1C(=O)/C(=C/c2c(NCCc3ccccc3)nc3c(C)cccn3c2=O)SC1=S 13403753 ORXJVERCYIQMLV-SILNSSARSA-N 494.642 3.895 10 50 JHCA COC(=O)C[C@H](c1cccc(OC(F)F)c1)c1c(O)n(CCc2ccc(O)c(O)c2)c(C)cc1=O 409414079 NGIPYTFNJCLLRZ-GOSISDBHSA-N 489.471 3.813 10 50 JHCA COCCCN1C(=O)/C(=C\c2c(NCCc3ccccc3)nc3c(C)cccn3c2=O)SC1=S 12463159 ORXJVERCYIQMLV-CAPFRKAQSA-N 494.642 3.895 10 50 JHCA COc1ccc(/C=C2\C(=O)NC(=S)N(c3ccc(Cl)cc3)C2=O)cc1I 1198099 KLIXGABTZFGXBY-MDWZMJQESA-N 498.729 3.785 10 50 JHCA CCN1C(=O)/C(=C2/C(=O)N(CC(=O)Nc3cc(C)ccc3C)c3ccccc32)SC1=S 16805251 BXSXNURQYNLSER-VXPUYCOJSA-N 451.573 3.880 10 50 JHCA COc1ccc2c(c1)C=C[C@@H]1[C@@H]3C(=O)N(c4ccc(OC(C)=O)cc4)C(=O)[C@H]3[C@H](C(=O)C(C)(C)C)N21 245247579 WKTXWPNXJGTXFN-UEQSERJNSA-N 488.540 3.626 10 50 JHCA CCOCCCNC(=O)CCn1c2c(c3ccccc31)CCN1C(=O)c3ccccc3N(C)[C@@H]21 1772501421 VGYPSNTUNUPDEU-AREMUKBSSA-N 460.578 3.721 10 50 JHCA CCCN1C(=O)/C(=C2/C(=O)N(CC(=O)Nc3cccc(C)c3)c3ccccc32)SC1=S 2305168 RSTLEZPOFVIAAN-VXPUYCOJSA-N 451.573 3.962 10 50 JHCA COc1ccc(O)c(CN2CCC(n3nccc3NC(=O)[C@H](OC)c3ccccc3)CC2)c1 12314103 AHFIUPKAVUFDOK-XMMPIXPASA-N 450.539 3.761 10 50 JHCA C[C@@H]1C(=O)N(c2ccccc2)N=C1C(=O)CCCCC(=O)C1=NN(c2ccccc2)C(=O)[C@@H]1C 25580040 CJRHBBWGLZMXCB-HDICACEKSA-N 458.518 3.763 10 50 JHCA COc1ccc(O)c(CN2CCC(CCC(=O)N[C@H]3CCN(Cc4ccccc4)C3)CC2)c1 12441515 JMZBYXFYEIBCTC-DEOSSOPVSA-N 451.611 3.784 10 50 JHCA Cc1cccn2c(=O)c(/C=C3\SC(=S)N(Cc4ccco4)C3=O)c(N3CCCC3)nc12 13798717 JPMAGESKRZKSLU-ATVHPVEESA-N 452.561 3.598 10 50 JHCA CS(=O)(=O)c1ccc(-n2nnnc2CSc2ncc(-c3ccccc3)n2CC(F)(F)F)cc1 109624343 UIUWMPFBGWSJFM-UHFFFAOYSA-N 494.524 3.784 10 50 JHCA Cc1cccn2c(=O)c(/C=C3/SC(=S)N(CC(C)C)C3=O)c(NCCCn3ccnc3)nc12 33442509 LRFVFUFOTZNCFP-LDADJPATSA-N 482.635 3.559 10 50 JHCA Cc1ccc(N2C(=O)[C@@H]3[C@@H](c4cccc(F)c4)OC4(C(=O)c5ccccc5C4=O)[C@@H]3C2=O)cc1 100483206 XUOKUWVPQGJENZ-FDFHNCONSA-N 455.441 3.829 10 50 JHCA CCCN1C(=O)/C(=C2/C(=O)N(CC(=O)Nc3ccc(OC)cc3OC)c3ccccc32)SC1=S 2695237 COSGPRGEOWAUGV-MRCUWXFGSA-N 497.598 3.671 10 50 JHCA COc1ccc(OCCOc2ccccc2/C=C2/C(=O)NC(=O)N(c3ccccc3)C2=O)cc1 15800700 SMLJVMPZHOSPIF-XLNRJJMWSA-N 458.470 3.819 10 50 JHCA CN1c2ccccc2C(=O)N2CCc3c(n(CC(=O)NCCc4ccncc4)c4ccccc34)[C@H]21 1775972392 YXLHSSMPSRBPAV-MHZLTWQESA-N 465.557 3.542 10 50 JHCA COc1ccc(C2=NN(c3ccc([N+](=O)[O-])cc3)C(=O)/C2=C/NCc2ccc3c(c2)OCO3)cc1 100860366 ADRFEHZESMLGLT-KGENOOAVSA-N 472.457 3.757 10 50 JHCA Cc1ccc(S(=O)(=O)N2C[C@@H](C)N(C(=O)C(F)(F)F)[C@H]2c2ccc(N(C)C)cc2)cc1 230019209 MUBLHLGGHQUFOB-BEFAXECRSA-N 455.502 3.544 10 50 JHCA CC(C)OCCCNC(=O)Cn1c2c(c3ccccc31)CCN1C(=O)c3ccccc3N(C)[C@H]21 1775970729 BTSKIZWICFDLBV-SANMLTNESA-N 460.578 3.720 10 50 JHCA Cc1cc(C(=O)CSc2nnc3ccc(S(=O)(=O)N(C)C)cn23)c(C)n1-c1ccc(F)cc1 1775996495 CDADXJDRMYDDFQ-UHFFFAOYSA-N 487.582 3.501 10 50 JHCA Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccc(O)c([C@H](C(=O)C(C)C)C(=O)C(F)(F)F)c1 100985048 CQSNEPOXNVSVJH-QGZVFWFLSA-N 488.440 3.850 10 50 JHCA O=C1[C@@H]2[C@H](/C=C/c3ccccc3)OC3(C(=O)c4ccccc4C3=O)[C@H]2C(=O)N1c1ccc(F)cc1 169680780 YRZXQCGDZQBCQW-ZNCKRENSSA-N 467.452 3.862 10 50 JHCA COC(=O)C[C@H](c1ccc(O)c(Cl)c1)c1c(O)n(CCc2ccc(O)c(O)c2)c(C)cc1=O 409413483 FRGBSJXDNHCWAK-MRXNPFEDSA-N 473.909 3.570 10 50 JHCA O=C(c1ccc(Cn2c(CO)cc3ccccc32)cc1)N1CCN(c2ccc3c(c2)OCO3)CC1 2382215009 SBMDRXUGWAAAMV-UHFFFAOYSA-N 469.541 3.873 10 50 JHCA COc1cc(/C=C2/C(=O)N(c3ccc(C(=O)O)cc3)C(=O)N=C2O)cc(Br)c1OC 16156283 BEXQFVWHWXZZTN-NTUHNPAUSA-N 475.251 3.671 10 50 JHCA CS(=O)(=O)Oc1ccc(/C=C2/C(=N)N3N=C(Cc4ccccc4)SC3=NC2=O)cc1Cl 16213881 OAHJWZRSZIDULI-AIPGXAOUSA-N 474.951 3.540 10 50 JHCA Cc1ccc([C@@H]2OC3(C(=O)c4ccccc4C3=O)[C@H]3C(=O)N(c4cccc([N+](=O)[O-])c4)C(=O)[C@@H]32)cc1 101076172 YOZRGPRGGUCZAB-BDTNDASRSA-N 482.448 3.598 10 50 JHCA COc1cc([N+](=O)[O-])cc(/C=C2/C(=O)N(c3ccc(Br)cc3)C(=O)N=C2O)c1O 14010744 YSJGKBUGAOZUGL-NTUHNPAUSA-N 462.212 3.578 10 50 JHCA C/C(NCCCN1CCOCC1)=C1/C(=O)N(c2nc3ccccc3s2)N=C1c1ccccc1 100095561 ZVIJYAGMGDVWHU-PYCFMQQDSA-N 461.591 3.633 10 50 JHCA CN1c2ccccc2C(=O)N2CCc3c(n(CCC(=O)NCCc4ccncc4)c4ccccc34)[C@H]21 1775971806 NFQOYDFPKKOBFJ-NDEPHWFRSA-N 479.584 3.932 10 50 JHCA Cc1c(C(=O)O)cccc1-c1ccc(/C=C2\C(=O)NC(=S)N(c3ccccc3F)C2=O)o1 2972430 GNHSGEPAOHQVRY-LFIBNONCSA-N 450.447 3.924 10 50 JHCA CCOCCCN1C(=O)/C(=C2/C(=O)N(CC(=O)Nc3ccccc3C)c3ccccc32)SC1=S 2695571 ZAWMWMDJRDJRFG-DQRAZIAOSA-N 495.626 3.978 10 50 JHCA COc1ccc(N2CCN(C(=O)CCCN3C(=O)c4cccc5cccc(c45)C3=O)CC2)cc1 8672194 KATIPTFKORGCOF-UHFFFAOYSA-N 457.530 3.573 10 50 JHCA Cc1nnc(NC(=O)CCn2c3c(c4ccccc42)CCN2C(=O)c4ccccc4N(C)[C@@H]32)s1 1772500536 HRSBMORNMXDGSK-HSZRJFAPSA-N 472.574 3.977 10 50 JHCA Cc1cc(C(=O)N2CCC[C@H]([C@@H]3C[C@@H](N)CCO3)C2)c(C)n1-c1ccc(Br)cn1 1775988973 WKJFPVXVFMNZMC-QRFRQXIXSA-N 461.404 3.610 10 50 JHCA CCCNc1nc2c(C)cccn2c(=O)c1/C=C1\SC(=S)N(Cc2ccc3c(c2)OCO3)C1=O 8858067 KTYIGEMQCHJXHF-ODLFYWEKSA-N 494.598 3.955 10 50 JHCA COc1cccc(OCCOc2ccc(/C=C3\C(=O)NN(c4ccccc4)C3=O)cc2OC)c1 13896672 VSAIVVBTUFNRHL-PXLXIMEGSA-N 460.486 3.623 10 50 JHCA O=C1NC(=O)N(c2cccc([N+](=O)[O-])c2)C(=O)/C1=C/c1ccc(OCc2ccccc2)c(C(=O)O)c1 2998564 DWPVIRDDNVNQPG-UDWIEESQSA-N 487.424 3.538 10 50 JHCA COC(=O)COc1ccc(/C=C2/C(=O)N(c3cc(Cl)ccc3[N+](=O)[O-])N=C2C)cc1OC 100960393 FZDYMVOUBFXHGW-OVCLIPMQSA-N 459.842 3.615 10 50 JHCA CC[C@@H](C1=NN2C(=N)/C(=C\c3ccc(OS(C)(=O)=O)c(OC)c3)C(=O)N=C2S1)c1ccccc1 16266672 HOIQSKRXWJWZNQ-LBANZCJYSA-N 498.586 3.847 10 50 JHCA O=C(NC[C@@H]1CN(c2ncnc3c2COC3)Cc2ccccc21)c1cncc2ccc(F)cc12 1875358612 CDHITDKGPYUWAD-GOSISDBHSA-N 455.493 3.728 10 50 JHCA COc1ccc(N2CCN(C(=O)CN(c3ccc(F)cc3)S(=O)(=O)c3ccc(C)cc3)CC2)cc1 16156426 KOOCERIPIADQCS-UHFFFAOYSA-N 497.592 3.687 10 50 JHCA O=C(Oc1cc(OC(=O)c2cc(O)c(O)c(O)c2)c2ccccc2c1)c1cc(O)c(O)c(O)c1 43200201 KJCWIWDPTNVWRX-UHFFFAOYSA-N 464.382 3.512 10 50 JHCA in-vitro O=C(Nc1ccc(Br)cc1C(=O)O)c1ccc2c(c1)C(=O)N(Cc1cccnc1)C2=O 9186263 YAYBFLPMMIFPRI-UHFFFAOYSA-N 480.274 3.591 10 50 JHCA CC[C@H](C)N1C(=O)/C(=C/c2c(NC[C@H]3CCCO3)nc3c(C)cccn3c2=O)SC1=S 16700883 XHEGALNPEGEXHT-LVRDFQQOSA-N 458.609 3.594 10 50 JHCA COc1ccc(CN2C(=O)[C@H]3[C@H](C2=O)C2(O[C@H]3c3ccc(C)cc3)C(=O)c3ccccc3C2=O)cc1 239439976 ZZTCOTPBMLVNSE-VXNXHJTFSA-N 481.504 3.694 10 50 JHCA COc1ccc(OCCOc2ccc(/C=C3/C(=O)NC(=O)N(c4ccccc4)C3=O)cc2OC)cc1 12285139 JLNZAWFATFVTTB-JWGURIENSA-N 488.496 3.828 10 50 JHCA CC[C@H](C)N1C(=O)/C(=C\c2c(N3C[C@@H](C)O[C@H](C)C3)nc3c(C)cccn3c2=O)SC1=S 39716379 JTSOONOKRIUKBG-JWOSTGPPSA-N 472.636 3.616 10 50 JHCA CCOc1cc(/C=C2\C(=O)N(c3ccc(C)cc3)C(=S)N=C2O)ccc1O[C@H](C)C(=O)O 13897529 UZLHAYBLQNCKKG-RQNDZEIBSA-N 454.504 3.917 10 50 JHCA COc1cc(/C=C2/C(=O)NC(=O)N(c3ccc(F)cc3)C2=O)ccc1OC(=O)c1cccs1 16247817 BMKURPOEYNTTMJ-WJDWOHSUSA-N 466.446 3.781 10 50 JHCA Cc1ccc(-n2nnnc2C(=Cc2ccc(N(C)C)cc2)c2nnnn2-c2ccc(C)cc2)cc1 8433098 PZUDJZVJDYDDFI-UHFFFAOYSA-N 463.549 3.910 10 50 JHCA COc1cccc(CN2CCC[C@H](CCC(=O)N3CCN(Cc4ccccc4)CC3)C2)c1O 20451894 FIJMCURVBAOFEQ-HSZRJFAPSA-N 451.611 3.737 10 50 JHCA Clc1ccc([C@@]2(Cn3ccnc3)OC[C@H](COc3ccc(N4CCNCC4)cc3)O2)c(Cl)c1 28568236 LOUXSEJZCPKWAX-URXFXBBRSA-N 489.403 3.947 10 50 JHCA in-vitro CC(=O)Nc1ccc(N2C(=O)[C@H]3[C@H](C2=O)C2(O[C@H]3c3ccc(Cl)cc3)C(=O)c3ccccc3C2=O)cc1 239164842 NAEAGECPLDSEMC-ZRBLBEILSA-N 514.921 3.994 10 50 JHCA C[C@H]1C[C@@H](C)CN(c2nc3ccccn3c(=O)c2/C=C2/SC(=S)N(C[C@H]3CCCO3)C2=O)C1 252441413 UICGYMWJRHNAJH-WTFVRGDPSA-N 484.647 3.557 10 50 JHCA COc1cccc(N2C(=O)[C@@H]3[C@H](c4ccc(C)cc4)OC4(C(=O)c5ccccc5C4=O)[C@@H]3C2=O)c1 96298809 ITCQMQJPRGFTLU-VABKMULXSA-N 467.477 3.699 10 50 JHCA COc1cc(/C=C2\SC(NC(C)=O)=NC2=O)cc(Cl)c1OCc1ccc([N+](=O)[O-])cc1 1127848 FNVQTPCCMXSRDK-MFOYZWKCSA-N 461.883 3.942 10 50 JHCA CC(C)(C)N(CCO)C(=O)CCN1C(=O)/C(=C/c2cccc(Br)c2)SC1=S 1182357 ATNRTQVDPVVJNN-QINSGFPZSA-N 471.442 3.660 10 50 JHCA COc1ccc(N2C(=O)NC(=O)/C(=C/c3ccc(OC(=O)c4ccccc4F)cc3)C2=O)cc1 16247184 RNVSELCUPUVXEQ-ZHZULCJRSA-N 460.417 3.720 10 50 JHCA O=C1[C@@H]2[C@@H](c3ccc(F)cc3)OC3(C(=O)c4ccccc4C3=O)[C@H]2C(=O)N1Cc1ccccc1 101106398 SDJUDUGVJCRDCE-BHDDXSALSA-N 455.441 3.516 10 50 JHCA CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(N(CC)CC)cc3)c(=O)n2[C@@H]1c1ccccc1 2075562 UNEUHONDHJCLEF-CAZPATRMSA-N 475.614 3.645 10 50 JHCA COc1cc(/C=C2/SC(=S)N(CC(=O)Nc3cc(Cl)ccc3O)C2=O)cc(OC)c1OC 1767108 HWJLPBJFPGOKAC-CAOOACKPSA-N 494.978 3.911 10 50 JHCA CCN1C(=O)/C(=C2/C(=O)N(CC(=O)Nc3ccc(Cl)cc3)c3ccccc32)SC1=S 1771134 SPFNPYBLAYBDOV-ZCXUNETKSA-N 457.964 3.917 10 50 JHCA COc1ccc(/C=C2/SC(=S)N(CCC(=O)Nc3ccccc3C(=O)O)C2=O)cc1OC 22216055 ZUXRHHIOHWDEML-LDADJPATSA-N 472.544 3.632 10 50 JHCA O=C1NC(=S)N=C(O)/C1=C\c1ccc(OCc2cccc([N+](=O)[O-])c2)c(Br)c1 1198654 GNPZZTNPQDKJIM-UHFFFAOYSA-N 462.281 3.691 10 50 JHCA O=C(O)Cn1cc(/C=C2/C(=O)N(c3cccc(Br)c3)C(=O)N=C2O)c2ccccc21 15799886 SJTVLGXPTNFDDF-LZYBPNLTSA-N 468.263 3.995 10 50 JHCA COc1ccc(N2CCN(C(=O)CN(c3ccc(C)cc3)S(=O)(=O)c3ccccc3)CC2)cc1 16156413 JGNNICBPTAQSOM-UHFFFAOYSA-N 479.602 3.548 10 50 JHCA COc1ccc(N2C(=O)[C@H]3[C@H](C2=O)C2(O[C@H]3c3ccccc3C)C(=O)c3ccccc3C2=O)cc1 244763915 OXUIUSNSOPMBHV-ZRBLBEILSA-N 467.477 3.699 10 50 JHCA CN1C(=O)[C@]2(c3ccccc31)N(C)C[C@@H](c1ccco1)[C@@]21SC(=S)N(Cc2ccco2)C1=O 33821646 XGWDKKQRZROUIT-DPSWKAHMSA-N 479.583 3.573 10 50 JHCA COCCN1C(=O)/C(=C2/C(=O)N(CC(=O)Nc3cccc(Cl)c3)c3ccccc32)SC1=S 1757720 PROOFPFMESXYBP-HNENSFHCSA-N 487.990 3.543 10 50 JHCA CCc1nnc(NS(=O)(=O)c2ccc(NCc3cc(Br)ccc3O)cc2)s1 17196541 KDDSLTNWBBKOEN-UHFFFAOYSA-N 469.386 3.982 10 50 JHCA CCNc1nc2c(C)cccn2c(=O)c1/C=C1\SC(=S)N(CCc2ccc(OC)cc2)C1=O 1130644 NFOAUEPKTNSGHK-RGEXLXHISA-N 480.615 3.887 10 50 JHCA CCOC(=O)C1CCN(C2CCN(c3cccc(NS(=O)(=O)c4ccc(F)cc4)c3)CC2)CC1 11790114 PEEHOAQOBXXXEB-UHFFFAOYSA-N 489.613 3.870 10 50 JHCA CCN(CC)c1ccc(/C=c2/sc3nc(-c4ccc(Br)cc4)nn3c2=O)cc1 16731401 KJEYNDKIWPBOPX-QGOAFFKASA-N 455.381 3.974 10 50 JHCA O=C1NC(=O)C(=Cc2cc(Br)ccc2OC(=O)c2cccc3ccccc23)C(=O)N1 1193924 NSISZSAYCOCLQF-UHFFFAOYSA-N 465.259 3.571 10 50 JHCA CCCCN1C(=O)/C(=C/c2c(N3C[C@@H](C)O[C@H](C)C3)nc3c(C)cccn3c2=O)SC1=S 6472370 HIHHQDKHAWBOLQ-YSRDQRMMSA-N 472.636 3.618 10 50 JHCA Cc1cccn2c(=O)c(/C=C3\SC(=S)N(Cc4ccccc4)C3=O)c(NC[C@H]3CCCO3)nc12 8779042 HAVBHLXZWUQMDE-RXWSAZGZSA-N 492.626 3.995 10 50 JHCA CN(C)c1ccc(/C=C/CN[C@H]2C[C@@H](C(=O)NCc3cccnc3)N(C3Cc4ccccc4C3)C2)cc1 19731491 MQURPAMBWHMLOZ-LBTRHOMSSA-N 495.671 3.677 10 50 JHCA COC(=O)c1c(S(=O)(=O)N(C)Cc2ccccc2)sc2c1CCN(Cc1ccccc1O)C2 20255145 MEBGCAWAKNNEHU-UHFFFAOYSA-N 486.615 3.619 10 50 JHCA CN1C(=O)/C(=C2/C(=O)N(CC(=O)Nc3cccc(Br)c3)c3ccccc32)SC1=S 16730640 DBQDBYNFVNIQST-MSUUIHNZSA-N 488.388 3.636 10 50 JHCA CCN(CC)c1ccc(CN2CCc3nnc([C@@H](C)NC(=O)c4ccccc4C)n3CC2)cc1 20450116 DYDIILBWWQPBGC-OAQYLSRUSA-N 460.626 3.982 10 50 JHCA COc1cc([N+](=O)[O-])ccc1-c1ccc(/C=C2\C(=O)NC(=S)N(c3cccc(F)c3)C2=O)o1 22310584 GERGISXKAJVPEX-GZTJUZNOSA-N 467.434 3.834 10 50 JHCA COc1cc(/C=C2\C(=O)NC(=S)N(c3ccc(Cl)cc3)C2=O)cc(Br)c1OC 16675969 SVEATWNHZWRQMG-NTUHNPAUSA-N 481.755 3.951 10 50 JHCA O=C1NN(c2ccc(Cl)c(Cl)c2)C(=O)/C1=C\c1ccc(-c2ccc3c(c2)C(=O)NC3=O)o1 1187267 QPORCHKCDQHFKS-DHDCSXOGSA-N 468.252 3.598 10 50 JHCA COc1ccc(OCCOc2ccc(/C=C3/C(=O)NC(=O)N(c4ccc(OC)cc4)C3=O)cc2)cc1 13893782 LYLPQNZNLHVTAM-ULJHMMPZSA-N 488.496 3.828 10 50 JHCA Cc1ccc([C@@H]2OC3(C(=O)c4ccccc4C3=O)[C@H]3C(=O)N(CCc4ccccc4)C(=O)[C@H]32)cc1 169694384 YZLMQFDOSNTTNR-SMIHKQSGSA-N 465.505 3.728 10 50 JHCA O=S(=O)(O)c1cc(O)c2c(O)c(N=Nc3cc(Cl)ccc3O)c(S(=O)(=O)O)cc2c1 242543483 KBLPVLOHGYMDQP-UHFFFAOYSA-N 474.856 3.519 10 50 JHCA O=C1NN(c2ccc(I)cc2)C(=O)/C1=C\c1ccc(Br)cc1 824596 KOQNDFCOEBQNAJ-ZROIWOOFSA-N 469.076 3.515 10 50 JHCA COCCNc1nc2ccccn2c(=O)c1/C=C1\SC(=S)N([C@H](C)c2ccccc2)C1=O 1780486 QTXKEFMOTWNNJH-SULWINFOSA-N 466.588 3.715 10 50 JHCA O=C(/C=C/c1ccc(O)c2oc(-c3ccc(O)c(O)c3)cc12)O[C@@H](Cc1ccc(O)c(O)c1)C(=O)O 14690028 GCJWPRRNLSHTRY-WAWJGKILSA-N 492.436 3.880 10 50 JHCA biogenic COc1ccc(N2C(=O)[C@@H]3[C@H](c4ccc(F)cc4)OC4(C(=O)c5ccccc5C4=O)[C@@H]3C2=O)cc1 100131338 MSJQZPSUCIJXDT-FKBYEOEOSA-N 471.440 3.529 10 50 JHCA CCN(CC)CCOC(=O)c1ccc(N/C=C2/C(=O)N(Cc3ccccc3)C(=O)N=C2O)cc1 8744428 MJVICNSRPTWBMP-LTGZKZEYSA-N 464.522 3.600 10 50 JHCA O=C1NN(c2ccc(Br)cc2)C(=O)/C1=C\c1ccc(-c2cccc(C(=O)O)c2)o1 12428659 PDUGQOOAQRDTFD-BOPFTXTBSA-N 453.248 3.869 10 50 JHCA CN1CCCc2cc(CN3CCC([C@@]4(C)NC(=O)N(C5Cc6ccccc6C5)C4=O)CC3)ccc21 12182371 NFWKPOBPIVRWMG-GDLZYMKVSA-N 472.633 3.759 10 50 JHCA NC(=O)C1CCN(C2=NC(=O)/C(=C\c3ccc(-c4cccc(Br)c4)o3)S2)CC1 1164267 DNBOVEAHBDEJHE-GZTJUZNOSA-N 460.353 3.877 10 50 JHCA CN(C)c1ccc(-n2cccc2/C=C2\C(=O)NC(=O)N(c3cccc(Br)c3)C2=O)cc1 15823097 FRRIDELYYITOOI-XSFVSMFZSA-N 479.334 3.972 10 50 JHCA COc1ccc(CN2C(=O)[C@@H]3[C@@H](c4ccc(C)cc4)OC4(C(=O)c5ccccc5C4=O)[C@@H]3C2=O)cc1 18181550 ZZTCOTPBMLVNSE-KMDXXIMOSA-N 481.504 3.694 10 50 JHCA COc1cc(Br)c(/C=C2\C(=O)NC(=S)N(c3cc(C)cc(C)c3)C2=O)cc1OC 1160686 XNVVVXOSEUELLY-OVCLIPMQSA-N 475.364 3.914 10 50 JHCA CN1c2ccccc2C(=O)N2CCc3c(n(CCC(=O)N=c4cc[nH]cc4)c4ccccc34)[C@H]21 1775971443 JXMMINBHSDEWGQ-SANMLTNESA-N 451.530 3.634 10 50 JHCA O=C1N[C@](c2ccccn2)(C2CCN(Cc3ccccc3O)CC2)C(=O)N1CCc1cccs1 11910717 FOHZSLONNWNJJZ-SANMLTNESA-N 476.602 3.751 10 50 JHCA Cc1cccc([C@@H]2OC3(C(=O)c4ccccc4C3=O)[C@H]3C(=O)N(Cc4ccccc4)C(=O)[C@H]32)c1 222209201 OCQKYZZHUNJELP-ZLNRFVROSA-N 451.478 3.686 10 50 JHCA Cc1ccc(N2C(=O)[C@H]3[C@H](C2=O)C2(O[C@H]3c3ccc([N+](=O)[O-])cc3)C(=O)c3ccccc3C2=O)cc1 239274860 ATTNVRVIUGFYAF-BDTNDASRSA-N 482.448 3.598 10 50 JHCA CN(c1nc2ccccn2c(=O)c1/C=C1/SC(=S)N(C[C@@H]2CCCO2)C1=O)C1CCCCC1 33532510 ZVGISRMYTDEXOF-WFVLPUPGSA-N 484.647 3.844 10 50 JHCA COc1cc(OC)c(/C=C2\C(=O)NC(=O)N(c3ccc(C)c(C)c3)C2=O)cc1Br 1186711 ILCYDGAVXFTWQA-OVCLIPMQSA-N 459.296 3.750 10 50 JHCA O=C1[C@H]2[C@H](C(=O)N1C1CCCC1)C1(O[C@H]2c2ccc(Br)cc2)C(=O)c2ccccc2C1=O 101073513 XIBYKSHWZINEJT-ZCNNSNEGSA-N 494.341 3.882 10 50 JHCA CCN1C(=O)/C(=C2\SC(=S)N(c3c(C)n(C)n(-c4ccccc4)c3=O)C2=O)c2ccccc21 2279720 MNMIQJDTZORRKD-ZZEZOPTASA-N 476.583 3.627 10 50 JHCA COc1ccc2c(c1)[C@]1(C(=O)N2)N(C)C[C@@H](c2ccco2)[C@@]12SC(=S)N(Cc1ccco1)C2=O 14944139 WATPMXFGEZTSNF-VWMXVWASSA-N 495.582 3.557 10 50 JHCA COc1cc(/C=C2\C(=O)NC(=O)N(Cc3ccccc3)C2=O)ccc1OC(=O)c1cccs1 16193668 WBKAHUJAORHSMD-SFQUDFHCSA-N 462.483 3.638 10 50 JHCA O=C1/C(=C\c2cn(-c3ccccc3)nc2-c2cccs2)SC(=S)N1[C@H]1CCS(=O)(=O)C1 33406459 WDJGCBSKIGCWRB-GYKGCMEESA-N 487.653 3.989 10 50 JHCA Cc1ccc([C@@H]2OC3(C(=O)c4ccccc4C3=O)[C@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)[C@H]32)cc1 169617448 GRCNEYWMYYTEJQ-VSKRKVRLSA-N 482.448 3.598 10 50 JHCA COC(=O)C[C@@H](c1c(O)cc(C)n(CCc2ccc(O)c(O)c2)c1=O)c1ccnc2ccccc12 263585472 JBWIBBRSCZCQFF-HXUWFJFHSA-N 474.513 3.759 10 50 JHCA biogenic COc1ccc(N2CCN(CCCNC(=O)Nc3nc4c(OC)cccc4s3)CC2)cc1 1775986230 SPAGMYCDXIZALR-UHFFFAOYSA-N 455.584 3.647 10 50 JHCA COc1ccc(N2C(=O)[C@@H]3[C@@H](c4ccc(F)cc4)OC4(C(=O)c5ccccc5C4=O)[C@H]3C2=O)cc1 101902662 MSJQZPSUCIJXDT-BHDDXSALSA-N 471.440 3.529 10 50 JHCA CCN1CCC[C@H]1CNC(=O)CCn1c2c(c3ccccc31)CCn1c-2nc2ccccc2c1=O 888105111 XKGDFIWEXAVIOS-IBGZPJMESA-N 469.589 3.565 10 50 JHCA CCN1C(=O)/C(=C/c2c(NCc3ccc(OC)cc3)nc3ccccn3c2=O)SC1=S 1140021 LKMYWUNPFOKWHX-ATVHPVEESA-N 452.561 3.536 10 50 JHCA CCc1c(C(=O)N2CCN(c3ccc(OC)cc3)CC2)c(=O)cc(C)n1Cc1ccccc1OC 12247490 LLISOVFKTSLOKG-UHFFFAOYSA-N 475.589 3.747 10 50 JHCA CCOc1cc(/C=C2\C(=O)NC(=S)N(c3ccccc3F)C2=O)c(Br)cc1O 15799782 WIKJLNKUVWTZFD-YRNVUSSQSA-N 465.300 3.524 10 50 JHCA Cc1ccc([C@@H]2OC3(C(=O)c4ccccc4C3=O)[C@@H]3C(=O)N(c4cccc([N+](=O)[O-])c4)C(=O)[C@H]23)cc1 100414510 YOZRGPRGGUCZAB-FKBYEOEOSA-N 482.448 3.598 10 50 JHCA Cc1cccn2c(=O)c(/C=C3\SC(=S)N(Cc4ccco4)C3=O)c(N3C[C@H](C)O[C@@H](C)C3)nc12 8915475 VVJABWDNAGICIY-DGMAUBACSA-N 496.614 3.611 10 50 JHCA Cc1ccccc1[C@@H]1OC2(C(=O)c3ccccc3C2=O)[C@@H]2C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)[C@@H]12 101017301 PZTNURQIDVAMBH-FSSWDIPSSA-N 482.448 3.598 10 50 JHCA Cc1ccc([C@@H]2OC3(C(=O)c4ccccc4C3=O)[C@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4C)C(=O)[C@H]32)cc1 169680808 YGYAITKGVIYKEA-ZLNRFVROSA-N 496.475 3.907 10 50 JHCA COc1ccc(O)c(CN2CCC[C@@H](CCC(=O)N3CCN(Cc4ccccc4)CC3)C2)c1 12206340 DPOKSJUQTRFKED-QHCPKHFHSA-N 451.611 3.737 10 50 JHCA COC(=O)c1ccc(/C=C2\SC(=S)N(CCCC(=O)Nc3ccccc3C(=O)O)C2=O)cc1 8819546 KWVGTHOPBSNIOB-AQTBWJFISA-N 484.555 3.792 10 50 JHCA O=C1/C(=C/c2c(NC[C@H]3CCCO3)nc3ccccn3c2=O)SC(=S)N1CCc1ccccc1 1167765 GQICLGQYGMSVHW-CTBJKRMSSA-N 492.626 3.729 10 50 JHCA CCOc1cc(/C=C2\C(=N)N3N=CSC3=NC2=O)ccc1OCCOc1ccccc1OC 22478469 LNOAFBNCGJHMLY-XVYQGLCOSA-N 466.519 3.801 10 50 JHCA CCN1C(=O)/C(=C2/C(=O)N(CC(=O)Nc3c(C)cccc3C)c3ccccc32)SC1=S 2695461 FUCSIXRJSDEOLD-ZZEZOPTASA-N 451.573 3.880 10 50 JHCA CC1=NN(c2ccc(Cl)cc2)C(=O)/C1=C/NNc1nc(=O)c2cc(Br)ccc2[nH]1 223209186 NCAPAIWMDIYSBS-OQLLNIDSSA-N 473.718 3.562 10 50 JHCA Cc1ccc([C@@H]2OC3(C(=O)c4ccccc4C3=O)[C@H]3C(=O)N(c4cccc(F)c4)C(=O)[C@H]32)cc1 226917080 BENQTCPXQNJRAZ-VSKRKVRLSA-N 455.441 3.829 10 50 JHCA COc1cc(OC)c(/C=C2\C(=O)NC(=S)N(c3ccc(Cl)cc3)C2=O)cc1Br 2918912 NOFKWEGWDKHWOR-NTUHNPAUSA-N 481.755 3.951 10 50 JHCA O=C(/C=C/c1ccc(O)c2oc(-c3ccc(O)c(O)c3)cc12)O[C@H](Cc1ccc(O)c(O)c1)C(=O)O 14690026 GCJWPRRNLSHTRY-VURDRKPISA-N 492.436 3.880 10 50 JHCA biogenic,in-vitro O=C(COc1ccc(Cl)cc1Cl)NN1C(=O)/C(=C2/C(=O)Nc3ccccc32)SC1=S 1213632 MCBNGEDHCJPMGO-NXVVXOECSA-N 480.354 3.627 10 50 JHCA COCCN1C(=O)/C(=C2/C(=O)N(CC(=O)Nc3ccccc3Cl)c3ccccc32)SC1=S 2695431 FRRZCTMVQSEXQN-HNENSFHCSA-N 487.990 3.543 10 50 JHCA COc1ccc(OC)c(N2C(=O)NC(=O)/C(=C/c3ccc(OCc4ccccc4)c(OC)c3)C2=O)c1 22358418 KMGCIMCDYCWRNU-MOSHPQCFSA-N 488.496 3.958 10 50 JHCA Cc1ccc(N2C(=O)[C@@H]3[C@H](c4cccc(F)c4)OC4(C(=O)c5ccccc5C4=O)[C@@H]3C2=O)cc1 100483196 XUOKUWVPQGJENZ-FKBYEOEOSA-N 455.441 3.829 10 50 JHCA O=C1NN(c2ccc(Br)cc2)C(=O)/C1=C\c1cccn1-c1cccc([N+](=O)[O-])c1 1125138 FXCGQHBSLDZMEG-PDGQHHTCSA-N 453.252 3.609 10 50 JHCA COc1ccc(N2C(=O)/C(=C/c3ccc(-c4cccc(C(=O)O)c4C)o3)C(=O)NC2=S)c(OC)c1 2827017 OSTLCGDMZCFNGY-WOJGMQOQSA-N 492.509 3.802 10 50 JHCA COCCCN1C(=O)C(=Cc2c(NCCc3ccccc3)nc3c(C)cccn3c2=O)SC1=S 2040369267 ORXJVERCYIQMLV-UHFFFAOYSA-N 494.642 3.895 10 50 JHCA O=C1/C(=C/c2cn(-c3ccccc3)nc2-c2cccs2)SC(=S)N1[C@H]1CCS(=O)(=O)C1 8767033 WDJGCBSKIGCWRB-GYXHFJGISA-N 487.653 3.989 10 50 JHCA O=C1/C(=C\c2c(N3CCCCC3)nc3ccccn3c2=O)SC(=S)N1Cc1ccco1 1252821 RISBZALGAXPXIW-GHRIWEEISA-N 452.561 3.679 10 50 JHCA O=C(O)CCN1C(=O)/C(=C2/C(=O)N(Cc3ccccc3Cl)c3ccccc32)SC1=S 23397331 CYMLFEGTSNSAJQ-ZCXUNETKSA-N 458.948 3.933 10 50 JHCA COc1cc(/C=C2/C(=O)N(c3ccc(I)cc3)N=C2C)cc([N+](=O)[O-])c1O 100884750 FXJPQLPPDLOSQC-VGOFMYFVSA-N 479.230 3.720 10 50 JHCA C[C@H]1CCCCN1C(=O)Cn1cc(/C=C2/C(=O)NC(=O)N(Cc3ccccc3)C2=O)c2ccccc21 16267232 AXGRXXDVBKCUSH-MIDMBNTASA-N 484.556 3.704 10 50 JHCA COCc1ccc(C(=O)N[C@@H](CC(C)C)c2nnc3n2CCN(Cc2ccc(N(C)C)cc2)CC3)o1 11912660 OCBJALRYQCGMCB-QHCPKHFHSA-N 494.640 3.659 10 50 JHCA COC(=O)C[C@@H](c1oc(CN2CCN(c3ccc(OC)cc3)CC2)cc(=O)c1O)C1CCCCC1 253396390 BBEUZYQHCVXMSP-HSZRJFAPSA-N 484.593 3.903 10 50 JHCA Cc1ccc2nc(N3CCOCC3)c(/C=C3\SC(=S)N([C@H](C)c4ccccc4)C3=O)c(=O)n2c1 1258789 OUMQFDZHKRFVJP-LCJWNIEWSA-N 492.626 3.802 10 50 JHCA COc1ccc(N2CCN(C(=O)c3ccccc3N(C)S(=O)(=O)c3ccc(C)cc3)CC2)cc1 2853058 CTHBTSPZNIYRPT-UHFFFAOYSA-N 479.602 3.791 10 50 JHCA COc1ccc(O)c(CN2CCC(n3nccc3NC(=O)[C@@H](OC)c3ccccc3)CC2)c1 12314104 AHFIUPKAVUFDOK-DEOSSOPVSA-N 450.539 3.761 10 50 JHCA O=C(CCCN1C(=O)/C(=C/c2ccc3c(c2)OCO3)SC1=S)Nc1ccc(C(=O)O)cc1 2953574 WYDALEWSLMNXDW-WQRHYEAKSA-N 470.528 3.734 10 50 JHCA CCOc1ccc(N2C(=O)NC(=O)/C(=C/c3cc(Br)c(OCC)c(OC)c3)C2=O)cc1 6508279 VYROHTIGWPQNHS-YBEGLDIGSA-N 489.322 3.922 10 50 JHCA COc1ccc(N2CCN(C[C@@H]3C(=O)O[C@@H]4C[C@@]5(C)CCC[C@H](C)[C@]56O[C@@H]6[C@@H]43)C[C@@H]2C)cc1 252694048 HORBAYPOSKXLJO-PDOMTONPSA-N 454.611 3.731 10 50 JHCA biogenic COC(=O)Cn1cc(/C=C2\C(=O)N=C(O)N(c3cccc(Cl)c3Cl)C2=O)c2ccccc21 15769791 BTSQXFOZHSVEGV-NTEUORMPSA-N 472.284 3.992 10 50 JHCA CCOc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)c(Br)cc1OC 15745847 WDDQBFQMBHLELE-OQLLNIDSSA-N 459.296 3.831 10 50 JHCA Cc1ccc([C@@H]2OC3(C(=O)c4ccccc4C3=O)[C@@H]3C(=O)N(c4cccc([N+](=O)[O-])c4)C(=O)[C@@H]23)cc1 18324206 YOZRGPRGGUCZAB-FSSWDIPSSA-N 482.448 3.598 10 50 JHCA C[C@H]1C(=O)N(c2ccccc2)N=C1C(=O)CCCCC(=O)C1=NN(c2ccccc2)C(=O)[C@@H]1C 100733931 CJRHBBWGLZMXCB-QZTJIDSGSA-N 458.518 3.763 10 50 JHCA COc1ccc(N2C(=O)[C@H]3[C@H](C2=O)C2(O[C@H]3c3ccc(C)cc3)C(=O)c3ccccc3C2=O)cc1OC 245380226 UNNPNGIHDYOYIK-VXNXHJTFSA-N 497.503 3.707 10 50 JHCA Cc1ccccc1NC(=O)CN1C(=O)/C(=C2\SC(=S)N(C[C@H]3CCCO3)C2=O)c2ccccc21 16731657 VFMNQELXADUHKX-YIYXVTKBSA-N 493.610 3.731 10 50 JHCA CCOc1cc(/C=C2\C(=O)NC(=O)N(c3cc(C)ccc3C)C2=O)cc(Br)c1O 15836783 QQPBZEDWBSPGTH-RIYZIHGNSA-N 459.296 3.837 10 50 JHCA O=C(CCN1C(=O)/C(=C/c2ccc3c(c2)OCO3)SC1=S)Nc1ccc([N+](=O)[O-])cc1 8714592 JPNYMBYJMXYHII-YVLHZVERSA-N 457.489 3.554 10 50 JHCA O=C1NC(=O)N(c2ccc(Br)cc2)C(=O)/C1=C/c1ccc(N2CCCC2)c(F)c1 1128817 VUGDGYOGRWXFKJ-LFIBNONCSA-N 458.287 3.855 10 50 JHCA O=C(NN1C(=O)/C(=C/c2ccc(Br)cc2)SC1=S)c1cccc([N+](=O)[O-])c1 1214591 AELGLVMCMKFIJJ-ZSOIEALJSA-N 464.322 3.904 10 50 JHCA O=C(Cn1c2c(c3ccccc31)CCn1c-2nc2ccccc2c1=O)Nc1ccc2c(c1)OCCO2 888103822 BHAQDZVTGXATJZ-UHFFFAOYSA-N 478.508 3.984 10 50 JHCA CN1c2ccccc2C(=O)N2CCc3c(n(CCC(=O)Nc4ccn(C)n4)c4ccccc34)[C@H]21 1775971818 NSUYYVBQZMFBDG-VWLOTQADSA-N 454.534 3.551 10 50 JHCA COc1cc(/C=C2/SC(=S)N(CC(=O)O)C2=O)cc(Br)c1OCc1ccccn1 1127383 HUKOROPCJFEUNG-OVCLIPMQSA-N 495.376 3.718 10 50 JHCA CCCNc1nc2ccccn2c(=O)c1/C=C1\SC(=S)N(Cc2ccc3c(c2)OCO3)C1=O 2322450 IACZNVOFBSKCPA-WQRHYEAKSA-N 480.571 3.647 10 50 JHCA COc1cc(/C=C2\C(=N)N3N=C(c4ccco4)SC3=NC2=O)ccc1OC(=O)c1ccco1 16247256 CDSCYYQYOVMULR-BWCWTBITSA-N 462.443 3.768 10 50 JHCA CN(C)c1ccc(CN(C(=O)[C@@H]2[C@H](C=C(Cl)Cl)C2(C)C)[C@H]2CCS(=O)(=O)C2)cc1 238901404 LZUWCOVXTHCZCP-LNLFQRSKSA-N 459.439 3.860 10 50 JHCA O=C1N=C(O)/C(=C\c2ccccc2OS(=O)(=O)c2ccccc2)C(=O)N1c1ccc([N+](=O)[O-])cc1 32673075 CMBQSKJNKMXCOR-XMHGGMMESA-N 493.453 3.869 10 50 JHCA C[C@]1(C(=O)O)N[C@H](c2cc(Br)ccc2O)[C@@H]2C(=O)N(c3cccc4ccccc34)C(=O)[C@H]21 245236222 QYJVHFREOZUEMC-ZSTWQFLISA-N 495.329 3.601 10 50 JHCA COc1ccc(N2CCN(C(=O)c3cnn(-c4nccc(-c5ccccc5F)n4)c3C)CC2)cc1 12135894 NJKZYNIVGQJBFF-UHFFFAOYSA-N 472.524 3.748 10 50 JHCA CCOc1cccc(CN2CCC([C@]3(CCCc4ccccc4)NC(=O)NC3=O)CC2)c1O 12134511 BFBOOXAGPCQRFX-SANMLTNESA-N 451.567 3.604 10 50 JHCA CCOc1c(Br)cc(/C=C2/C(=O)NN(c3ccc(Cl)cc3)C2=O)cc1OC 15659799 AIQHXBNGBYNMFF-ZSOIEALJSA-N 451.704 3.971 10 50 JHCA O=C1Nc2ccc(Br)cc2/C1=C1/SC(=S)N([C@H](Cc2ccccc2)C(=O)O)C1=O 1788188 IQVADJFHSOSTEW-PQDJCJPTSA-N 489.372 3.669 10 50 JHCA biogenic,in-vitro CCOC(=O)c1ccc(N2NC(=O)/C(=C/c3ccc(-c4ccc(Cl)c(C(=O)O)c4)o3)C2=O)cc1 6492063 DBZNEGYTCKSHBK-PDGQHHTCSA-N 480.860 3.936 10 50 JHCA CCCNc1nc2ccccn2c(=O)c1/C=C1\SC(=S)N(Cc2ccc(OC)cc2)C1=O 16728778 LVMWWGKLPKUCDF-AQTBWJFISA-N 466.588 3.926 10 50 JHCA Cc1ccc(N2C(=O)[C@H]3[C@H](C2=O)C2(O[C@H]3c3cccc(F)c3)C(=O)c3ccccc3C2=O)cc1 239433512 XUOKUWVPQGJENZ-BDTNDASRSA-N 455.441 3.829 10 50 JHCA CCS(=O)(=O)N1CCN(C2=NC(=O)/C(=C/c3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)S2)CC1 390834963 XKPUUPSCLWASQX-CYVLTUHYSA-N 493.695 3.925 10 50 JHCA COC(=O)CC[C@@H]1CN(Cc2ccccc2O)CC[C@@H]1N1CCc2cc(OC)c(OC)cc2C1 1076088223 FAIXMBONURFOAV-OFNKIYASSA-N 468.594 3.611 10 50 JHCA CN(C)CC(C)(C)CNC(=O)CCn1c2c(c3ccccc31)CCn1c-2nc2ccccc2c1=O 888104794 NJBBSMBMOAGOGQ-UHFFFAOYSA-N 471.605 3.668 10 50 JHCA COc1cc(/C=C2/C(=O)N(c3ccc(Br)cc3)C(=O)N=C2O)c([N+](=O)[O-])cc1OC 1203433 YEMZNQYSDWGBOI-NTUHNPAUSA-N 476.239 3.881 10 50 JHCA COc1ccccc1N1C(=O)[C@@H]2[C@@H](c3ccc(C)cc3)OC3(C(=O)c4ccccc4C3=O)[C@@H]2C1=O 18180716 BVCCFCSRUWVCKM-RJGXRXQPSA-N 467.477 3.699 10 50 JHCA CCN1C(=O)/C(=C\c2c(NCc3ccc(OC)cc3)nc3ccccn3c2=O)SC1=S 33313384 LKMYWUNPFOKWHX-SFQUDFHCSA-N 452.561 3.536 10 50 JHCA COc1cc([N+](=O)[O-])ccc1-c1ccc(/C=C2/C(=O)NC(=S)N(c3ccc(F)cc3)C2=O)o1 1140496 XPBZGPXIGORBIQ-BOPFTXTBSA-N 467.434 3.834 10 50 JHCA CC[C@@H](C)c1ccccc1OCCOc1ccc(C=C2C(=O)NC(=S)NC2=O)cc1OC 2977111 CABVVJAHBWUQHX-OAHLLOKOSA-N 454.548 3.581 10 50 JHCA COc1ccc(N2CCN(C(=O)CN(C3CCCCC3)S(=O)(=O)c3ccc(C)cc3)CC2)cc1 9721038 PZDYUQRLHVAZAI-UHFFFAOYSA-N 485.650 3.676 10 50 JHCA COC(=O)C[C@@H](c1cccc(OC(F)F)c1)c1c(O)cc(C)n(CCc2ccc(O)c(O)c2)c1=O 253414312 XBCFPXFIMWSTTM-SFHVURJKSA-N 489.471 3.813 10 50 JHCA COc1cc(Br)c(/C=C2\C(=O)NC(=S)N(c3cccc(Cl)c3)C2=O)cc1OC 2915960 ZZFNVWWZIQMECZ-AWNIVKPZSA-N 481.755 3.951 10 50 JHCA CCCCC1(C)OC(=O)C(=Cc2cc(I)c(O)c(OCC)c2)C(=O)O1 16637734 DJCYWPIPCIKJGH-UHFFFAOYSA-N 460.264 3.785 10 50 JHCA CCOc1cccc(CN2C[C@H](Sc3ccc(F)cc3)C[C@H]2C(=O)N2CCOCC2)c1O 12134485 PGMKHWHGLJXEHZ-RTWAWAEBSA-N 460.571 3.524 10 50 JHCA Cc1ccc(N2C(=O)[C@H]3[C@H](C2=O)C2(O[C@H]3c3ccccc3)C(=O)c3ccccc3C2=O)c(C)c1 247879416 QIYAGGMHLSUSOD-ZRBLBEILSA-N 451.478 3.999 10 50 JHCA Cc1cc(C)n(-c2ccc(NC(=O)NCc3ccc(N4CCC[C@@H](C(N)=O)C4)cc3)cc2F)n1 918038498 UPRQBYVWHHROED-LJQANCHMSA-N 464.545 3.652 10 50 JHCA COC(=O)[C@@H](C)N1C(=O)S/C(=C/c2cc(C)n(-c3ccc([N+](=O)[O-])cc3OC)c2C)C1=O 1129160 YRZZKOZJIPHKIV-AGZSBTIMSA-N 459.480 3.609 10 50 JHCA COc1ccc(OC)c(N2C(=O)[C@@H]3[C@@H](c4ccc(C)cc4)OC4(C(=O)c5ccccc5C4=O)[C@@H]3C2=O)c1 100371745 OQXSMTYVHUOXHF-KMDXXIMOSA-N 497.503 3.707 10 50 JHCA Cc1cccc(N2C(=O)[C@H]3[C@H](C2=O)[C@@](Cc2c[nH]c4ccccc24)(C(=O)O)N[C@H]3c2ccccc2O)c1 245327399 PMFCFDUUWAOEOT-JLMYGFKKSA-N 495.535 3.698 10 50 JHCA COc1ccc(N2CCN(C[C@@H]3C(=O)O[C@@H]4C[C@@]5(C)CCC[C@H](C)[C@]56O[C@@H]6[C@@H]43)C[C@H]2C)cc1 252694049 HORBAYPOSKXLJO-TWDJJLALSA-N 454.611 3.731 10 50 JHCA biogenic COc1cc(/C=C2\C(=O)NC(=S)N(c3ccccc3)C2=O)ccc1OCc1ccc(C(=O)O)cc1 1202206 BAEWVRCZPNAXDJ-DEDYPNTBSA-N 488.521 3.804 10 50 JHCA C[C@@H]1CN(C2=NC(=O)/C(=C3/C(=O)N(Cc4ccc(F)cc4)c4ccccc43)S2)C[C@@H](C)O1 13153966 XIDWRBAQWAURAF-JZWCPIJFSA-N 451.523 3.822 10 50 JHCA O=[N+]([O-])c1ccc(/N=N/c2cc3c(O)c(c2)COCCOCCOCCOC3)c([N+](=O)[O-])c1 100736851 GUJVZRJZTRYCCS-QURGRASLSA-N 462.415 3.704 10 50 JHCA in-vitro O=C1c2ccccc2-c2c1c1ccccc1c(=O)n2-c1ccc2c(c1)C(=O)N1CCC[C@H]1C(=O)N2 828320348 AHLMVWUOQUWSOT-QFIPXVFZSA-N 461.477 3.759 10 50 JHCA biogenic CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(N(CC)CC)cc3)c(=O)n2[C@@H]1c1cccs1 1024328 QRIUOHPKSMZLNA-GFCAVMEOSA-N 481.643 3.706 10 50 JHCA O=S(=O)(Nc1cccc(N2CCC(NCCc3cscn3)CC2)c1)c1ccc(F)cc1 11840830 XSSGQAUUUSYPNX-UHFFFAOYSA-N 460.600 3.884 10 50 JHCA COc1ccc(N2CCN(C(=O)c3ccc(N(C)S(=O)(=O)c4ccc(C)cc4)cc3)CC2)cc1 1131160 RGUSCLIOQBYSKQ-UHFFFAOYSA-N 479.602 3.791 10 50 JHCA CO[C@]12C[C@@H](COC(=O)c3cncc(Br)c3)CN(C)[C@@H]1Cc1cn(C)c3cccc2c13 3873817 YSEXMKHXIOCEJA-FVFQAYNVSA-N 484.394 3.911 10 50 JHCA biogenic,world COc1ccc(N2CCN(C(=O)c3ccccc3NS(=O)(=O)c3ccc(C)cc3)CC2)cc1 15919228 MVOHDMCSUSFIAA-UHFFFAOYSA-N 465.575 3.767 10 50 JHCA O=C1[C@H]2[C@H](C(=O)N1Cc1ccccc1)C1(O[C@H]2c2ccc(F)cc2)C(=O)c2ccccc2C1=O 101106394 SDJUDUGVJCRDCE-BDTNDASRSA-N 455.441 3.516 10 50 JHCA Cc1ccccc1N1C(=O)N=C(O)/C(=C\c2cc(Br)c(N3CCOCC3)o2)C1=O 1170031 HCDWRYSNRVOLKJ-GXDHUFHOSA-N 460.284 3.694 10 50 JHCA Cc1c(N2C(=O)/C(=C/c3ccc4c(c3)OCO4)SC2=S)c(=O)n(-c2ccccc2)n1C 2056053 VIFGGFYHMDSOOJ-WQRHYEAKSA-N 451.529 3.619 10 50 JHCA CCOC(=O)Cn1cc(/C=C2\C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)c2ccccc21 1185868 FWIPLUSYZNQPQB-WOJGMQOQSA-N 496.317 3.633 10 50 JHCA COCCCN1C(=O)/C(=C2/C(=O)N(CC(=O)Nc3cccc(C)c3)c3ccccc32)SC1=S 1818527 RNPMQICDTATXBK-MRCUWXFGSA-N 481.599 3.588 10 50 JHCA CCOC(=O)COc1ccc(/C=C2/SC(=S)N(c3cccc([N+](=O)[O-])c3)C2=O)cc1OC 2988296 MTBLYADAJUVLMR-VCHYOVAHSA-N 474.516 3.951 10 50 JHCA CN1CCN(c2ccc(CNC(=O)C3CCN(Cc4c(F)cccc4Cl)CC3)cc2)CC1 67613898 PFJGRRJJCQUYKG-UHFFFAOYSA-N 459.009 3.759 10 50 JHCA Cc1ccc([C@@H]2OC3(C(=O)c4ccccc4C3=O)[C@H]3C(=O)N(c4cccc([N+](=O)[O-])c4)C(=O)[C@H]32)cc1 169687533 YOZRGPRGGUCZAB-VSKRKVRLSA-N 482.448 3.598 10 50 JHCA COCCNc1nc2c(C)cccn2c(=O)c1/C=C1\SC(=S)N(C2CCCCC2)C1=O 1866907 VZYUCMLCYPSNBA-LGMDPLHJSA-N 458.609 3.595 10 50 JHCA COCCN1C(=O)/C(=C2/C(=O)N(CC(=O)Nc3ccc(Cl)cc3)c3ccccc32)SC1=S 1902012 ZIDLALNAVYXVMZ-HNENSFHCSA-N 487.990 3.543 10 50 JHCA CN1CCCc2cc(CN3CCC([C@]4(C)NC(=O)N(C5Cc6ccccc6C5)C4=O)CC3)ccc21 12182376 NFWKPOBPIVRWMG-LJAQVGFWSA-N 472.633 3.759 10 50 JHCA CC[C@H](C)N1C(=O)/C(=C\c2c(N3C[C@H](C)O[C@H](C)C3)nc3c(C)cccn3c2=O)SC1=S 33634670 JTSOONOKRIUKBG-XQKJTVIGSA-N 472.636 3.616 10 50 JHCA Cc1ccc2nc(N3C[C@H](C)C[C@@H](C)C3)c(/C=C3\SC(=S)N(C[C@H]4CCCO4)C3=O)c(=O)n2c1 245241785 OOSUKMUSNAOKAI-XTJXTVFXSA-N 498.674 3.865 10 50 JHCA CCOc1cc(/C=C2\C(=O)N(c3ccc(C)cc3)C(=S)N=C2O)ccc1O[C@@H](C)C(=O)O 13897525 UZLHAYBLQNCKKG-FMNVXAMXSA-N 454.504 3.917 10 50 JHCA CCOc1ccccc1NC(=O)CN1C(=O)/C(=C\c2cc(OC)c(OC)c(OC)c2)SC1=S 11852879 MEGKYAXYKSOWKY-XDHOZWIPSA-N 488.587 3.951 10 50 JHCA Cc1ccc([C@@H]2OC3(C(=O)c4ccccc4C3=O)[C@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)[C@@H]32)cc1 101099834 GRCNEYWMYYTEJQ-BDTNDASRSA-N 482.448 3.598 10 50 JHCA COc1ccc(N2C(=O)[C@H]3[C@H](C2=O)C2(O[C@H]3c3ccccc3C)C(=O)c3ccccc3C2=O)cc1OC 239121130 JIWMDXCGEGFEFD-VXNXHJTFSA-N 497.503 3.707 10 50 JHCA Cc1cccn2c(=O)c(/C=C3\SC(=S)N(C[C@@H]4CCCO4)C3=O)c(N3CCC(C)CC3)nc12 1185283 VMFCAZGDSABKKA-NFBGKYEXSA-N 484.647 3.619 10 50 JHCA O=C1N=C(O)N(c2ccc3c(c2)OCO3)C(=O)/C1=C/c1ccc(OCc2cccc([N+](=O)[O-])c2)cc1 8766848 CLIRACBSFJORLY-RGVLZGJSSA-N 487.424 3.773 10 50 JHCA CN(Cc1ccc(N(C)C)cc1)Cc1nnc(SCc2ccccn2)n1C[C@H]1CCCO1 12052546 QPJQLCXNGBWVIY-JOCHJYFZSA-N 452.628 3.842 10 50 JHCA COc1cccc(N2C(=O)/C(=C\c3c[nH]c4ccc(Br)cc34)C(=O)NC2=S)c1 16193656 GARWNXMNKUHORQ-APSNUPSMSA-N 456.321 3.770 10 50 JHCA Cc1ccc(C)c(S(=O)(=O)Nc2ccc(O)c([C@@H](C(=O)OC(C)C)C(=O)C(F)(F)F)c2)c1 6269507 VYCZVIUCKXHVQJ-GOSISDBHSA-N 473.469 3.976 10 50 JHCA CCN(CC)c1ccc(CN2CCc3nnc([C@@H](C)NC(=O)CCc4ccccc4)n3CC2)cc1 23337957 GUIFLZCICLUFTO-JOCHJYFZSA-N 474.653 3.993 10 50 JHCA COc1ccc(/C=C2\SC(=S)N(CCC(=O)Nc3cc([N+](=O)[O-])ccc3O)C2=O)cc1OC 35984024 ILNFASYKQCZQKK-ZDLGFXPLSA-N 489.531 3.548 10 50 JHCA CN1c2ccccc2C(=O)N2CCc3c(n(CCC(=O)Nc4nncs4)c4ccccc34)[C@H]21 1775971342 IPRHHQQLIXMNKM-QFIPXVFZSA-N 458.547 3.669 10 50 JHCA CCCN1C(=O)/C(=C2\SC(=S)N(C[C@H]3CCCO3)C2=O)c2cc(Br)ccc21 2695316 GMYDMYWPZJBITD-KXEGMRRWSA-N 467.410 3.956 10 50 JHCA O=C(O)COc1c(Cl)cc(/C=C2\C(=O)NC(=S)N(c3ccc(Cl)cc3)C2=O)cc1Cl 2904214 YSKACHFVVUBOHW-LFYBBSHMSA-N 485.732 3.942 10 50 JHCA COc1nccnc1NS(=O)(=O)c1ccc(N/C=C2\C(=O)N(c3ccc(Cl)cc3)N=C2C)cc1 100502164 FHSHGNKINYMHBC-UYRXBGFRSA-N 498.952 3.658 10 50 JHCA Cc1ccccc1C(=O)NN1C(=O)/C(=C2/C(=O)N(C)c3ccc(Br)cc32)SC1=S 1104336 GHCVROXOOCAGQB-NXVVXOECSA-N 488.388 3.650 10 50 JHCA CN(C)CCCN(CCCN(C)C)Cc1cc(Br)cc(Br)c1O 23281643 SBIDEOUPUSEREX-UHFFFAOYSA-N 451.247 3.623 10 50 JHCA COc1ccc(CCN2C(=O)/C(=C/c3cc4ccccc4[nH]c3=O)SC2=S)cc1OC 15798879 RUSAPLCYIZEFJG-MOSHPQCFSA-N 452.557 3.989 10 50 JHCA CN1C(=O)C(=Cc2ccc(OCc3ccc(F)cc3)c(Br)c2)C(=O)N(C)C1=S 660704 YYQQOPQAFFHTBG-UHFFFAOYSA-N 463.328 3.766 10 50 JHCA Cc1cccn2c(=O)c(/C=C3\SC(=S)N(C[C@H]4CCCO4)C3=O)c(N3CCC(C)CC3)nc12 1185281 VMFCAZGDSABKKA-MCRQTXEHSA-N 484.647 3.619 10 50 JHCA O=C1/C(=C/c2c(NC[C@H]3CCCO3)nc3ccccn3c2=O)SC(=S)N1C1CCCCC1 8779037 YSFTVTLHZHBFBM-OKSBFYSISA-N 470.620 3.819 10 50 JHCA COc1ccccc1C(=O)N[C@@H]1c2ccccc2C2(CCN(Cc3c(O)cccc3OC)CC2)[C@H]1O 11839668 NAEKKNBYVIPNSH-SXOMAYOGSA-N 488.584 3.789 10 50 JHCA CC1=NN(c2ccc(S(N)(=O)=O)cc2)C(=O)/C1=C\c1ccc(-c2cc([N+](=O)[O-])ccc2C)o1 15724038 KSKUPAHHTFCGLE-NDENLUEZSA-N 466.475 3.617 10 50 JHCA N=C1/C(=C/c2ccc(OS(=O)(=O)c3ccccc3)c(Br)c2)C(=O)N=C2SC=CN12 16214163 DDNWKHKLWXRNRN-QBILMKHKSA-N 490.360 3.994 10 50 JHCA O=C(CN1CCC(c2nc3ccccc3s2)CC1)NCc1ccc(N2CCOCC2)c(F)c1 917030434 ILWXENNPOYIUDD-UHFFFAOYSA-N 468.598 3.768 10 50 JHCA COCCn1c(C)cc(/C=C2/C(=O)NC(=S)N(c3cc(Cl)cc(Cl)c3)C2=O)c1C 2174769 WEMREPMWYHASFW-IDUWFGFVSA-N 452.363 3.889 10 50 JHCA COCCCN1C(=O)/C(=C2/C(=O)N(CC(=O)Nc3c(C)cccc3C)c3ccccc32)SC1=S 16730851 HSQFOESKOHYSMY-XDOYNYLZSA-N 495.626 3.897 10 50 JHCA COC(=O)C[C@H](C1=Cc2ccccc2OC1)c1c(O)cc(C)n(CCc2ccc(O)c(O)c2)c1=O 253413815 VTBUWXJPJQFPTI-HXUWFJFHSA-N 477.513 3.639 10 50 JHCA biogenic CCOc1cc(/C=C2/SC(=S)N(CC(=O)O)C2=O)c(Br)c(Br)c1O 9296616 LMNXQDKRQCXSLB-XBXARRHUSA-N 497.186 3.602 10 50 JHCA COCCNc1nc2c(C)cccn2c(=O)c1/C=C1\SC(=S)N(Cc2ccc(C)cc2)C1=O 16805148 SYJUUXSKQZWNAL-UYRXBGFRSA-N 480.615 3.771 10 50 JHCA CCc1c(C(=O)NCc2ccc3c(c2)CCCN3C)c(=O)cc(C)n1C[C@H]1CCCN1CC 12211469 IPUJFGZRXKLOKW-JOCHJYFZSA-N 450.627 3.516 10 50 JHCA COc1cccc(O)c1CN1CCC2(CC1)C[C@H]2C(=O)N1CCN(C/C=C/c2ccccc2)CC1 12213130 FVERRYWMKMSHND-QLUGYHCRSA-N 475.633 3.861 10 50 JHCA CC1=NN(c2ccc(S(N)(=O)=O)cc2)C(=O)/C1=C\c1cc(Br)ccc1OC(C)C 16160872 XNMPGGCZVTVMTB-WQRHYEAKSA-N 478.368 3.690 10 50 JHCA CC(C)OCCCNC(=O)Cn1c2c(c3ccccc31)CCN1C(=O)c3ccccc3N(C)[C@@H]21 1772500407 BTSKIZWICFDLBV-AREMUKBSSA-N 460.578 3.720 10 50 JHCA COC(=O)COc1ccc(/C=C2/C(=O)N(c3ccc(F)cc3)C(=O)N=C2O)cc1Br 2307400 YPHXOSLLJOECIP-RIYZIHGNSA-N 477.242 3.647 10 50 JHCA CCOc1cc(/C=C2/C(=O)N(c3cccc([N+](=O)[O-])c3)C(=O)N=C2O)cc(Br)c1O 15837695 RGSZJEULJXLMPH-AWNIVKPZSA-N 476.239 3.968 10 50 JHCA CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(N(CC)CC)cc3)c(=O)n2[C@H]1c1ccc(C)cc1 2479191 ZXRIHKWADUKXBI-PBMMVTTKSA-N 489.641 3.953 10 50 JHCA CC[C@H]1Nc2ccc(C(=O)O[C@@H](C)C(=O)Nc3cccc4c3C(=O)c3ccccc3C4=O)cc2NC1=O 729720752 GDUBCWGNCONLOR-IFXJQAMLSA-N 497.507 3.789 10 50 JHCA O=C(O)c1ccc(Cl)c2c1[C@@H]1C=CC[C@@H]1[C@@H](c1ccc(S(=O)(=O)N3CCOCC3)cc1)N2 825529292 YCOXPIUYOMZLKW-LLGFUMIMSA-N 474.966 3.886 10 50 JHCA O=C1CCCC(=O)C1c1cc(NS(=O)(=O)c2ccccc2)ccc1NS(=O)(=O)c1ccccc1 109715485 GJUWLGCTUAGNNL-UHFFFAOYSA-N 498.582 3.694 10 50 JHCA Cc1cccn2c(=O)c(/C=C3/SC(=S)N(C4CCCC4)C3=O)c(NC[C@H]3CCCO3)nc12 1121290 ZXHKGYNAHDMLQJ-YAJBTMAUSA-N 470.620 3.738 10 50 JHCA COCc1ccc(C(=O)N[C@H](CC(C)C)c2nnc3n2CCN(Cc2ccc(N(C)C)cc2)CC3)o1 11912661 OCBJALRYQCGMCB-HSZRJFAPSA-N 494.640 3.659 10 50 JHCA COCCCN1C(=O)/C(=C2/C(=O)N(CC(=O)Nc3ccccc3C)c3ccccc32)SC1=S 16730528 GUODJAPOEWKNHQ-MRCUWXFGSA-N 481.599 3.588 10 50 JHCA COc1ccc(OCCOc2ccc([N+](=O)[O-])cc2/C=C2\C(=O)NN(c3ccccc3)C2=O)cc1 8983807 WNHDGZPNFBXZAI-CJLVFECKSA-N 475.457 3.523 10 50 JHCA COC(=O)c1ccc(N2C(=O)NC(=O)/C(=C\c3ccc(OCc4ccccc4F)cc3)C2=O)cc1 15837372 FBYNULQGFAMIGC-KGENOOAVSA-N 474.444 3.858 10 50 JHCA CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3Cl)c(=O)n2[C@@H]1c1ccc(N(C)C)cc1 2495095 WZABLPPRRJOFKW-FBHQFGEZSA-N 482.005 3.518 10 50 JHCA O=C1/C(=C/c2cn(-c3ccccc3)nc2-c2ccco2)SC(=S)N1[C@H]1CCS(=O)(=O)C1 13403773 DXDXQYAGVNMLLN-GYXHFJGISA-N 471.585 3.521 10 50 JHCA COc1cccc(N2C(=O)[C@@H]3[C@@H](c4ccc(C)cc4)OC4(C(=O)c5ccccc5C4=O)[C@@H]3C2=O)c1 96298808 ITCQMQJPRGFTLU-RJGXRXQPSA-N 467.477 3.699 10 50 JHCA O=C(Cn1c2c(c3ccccc31)CCn1c-2nc2ccccc2c1=O)Nc1nnc([C@H]2CCCO2)s1 888104954 SARJOAWAZGKIHJ-HXUWFJFHSA-N 498.568 3.916 10 50 JHCA Cc1ccc([C@@H]2OC3(C(=O)c4ccccc4C3=O)[C@H]3C(=O)N(c4cccc(F)c4)C(=O)[C@@H]32)cc1 102132811 BENQTCPXQNJRAZ-BDTNDASRSA-N 455.441 3.829 10 50 JHCA CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(N(C)C)cc3)c(=O)n2[C@@H]1c1ccccc1Cl 4509010 SLZHOHNKZMOSEQ-VOSMRYOYSA-N 482.005 3.518 10 50 JHCA COc1ccc(N2CCN(C(=O)c3cn(C4CCCC4)cc(C(=O)NCCC(C)C)c3=O)CC2)cc1 12243107 BJNIFWDHBFPWII-UHFFFAOYSA-N 494.636 3.710 10 50 JHCA Cc1c(N2C(=O)/C(=C/c3ccccc3C(=O)O)SC2=S)c(=O)n(-c2ccccc2)n1C 1907879 MMLWWEUOJIQQKU-ATVHPVEESA-N 451.529 3.588 10 50 JHCA C[C@@H]1CN(c2ccc(CNC(=O)COC(=O)CCC(=O)c3ccc4c(c3)CCC4)cc2F)C[C@@H](C)O1 918990635 CTEZXKYPVTUQHT-RTBURBONSA-N 496.579 3.751 10 50 JHCA CCC[C@]1(C(=O)O)N[C@H](c2ccc(OC)cc2O)[C@H]2C(=O)N(c3cccc4ccccc34)C(=O)[C@H]21 245235973 PJFUKQUHHPUDEJ-TZKYFUQOSA-N 474.513 3.628 10 50 JHCA COc1ccc(N2C(=O)NC(=O)/C(=C\c3cccn3-c3ccc(Br)cc3)C2=O)cc1 2980712 QVSRAGZAQNWNRR-CPNJWEJPSA-N 466.291 3.915 10 50 JHCA Cc1ccc([C@@H]2OC3(C(=O)c4ccccc4C3=O)[C@@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)[C@H]23)cc1 100324005 GRCNEYWMYYTEJQ-FKBYEOEOSA-N 482.448 3.598 10 50 JHCA CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3Cl)c(=O)n2[C@H]1c1ccc(N(C)C)cc1 2495092 WZABLPPRRJOFKW-PZHBDVNGSA-N 482.005 3.518 10 50 JHCA COc1cc([N+](=O)[O-])ccc1N1C(=O)[C@H]2[C@H](C1=O)C1(O[C@H]2c2ccc(C)cc2)C(=O)c2ccccc2C1=O 239203343 SEINZSSVZMCFNK-ZRBLBEILSA-N 512.474 3.607 10 50 JHCA CCOc1cc(C=C2C(=O)NC(=S)NC2=O)ccc1OCCOc1ccc(C(C)(C)C)cc1 2945231 TYYQBQORXHTXGM-UHFFFAOYSA-N 468.575 3.755 10 50 JHCA Cc1nn(Cc2ccccc2)c(C)c1N/C=C1\C(=O)NC(=O)N(c2ccc(Br)cc2)C1=O 3004971 UBRZRBPJKZSFBA-XDHOZWIPSA-N 494.349 3.890 10 50 JHCA COCCNC(=O)Cn1cc(/C=C2/C(=O)N(c3ccc(C)c(Cl)c3)C(=O)N=C2O)c2ccccc21 2993910 AUNPYXYALSGULR-YBFXNURJSA-N 494.935 3.872 10 50 JHCA CCc1c(C(=O)NCc2ccc3c(c2)CCCN3C)c(=O)cc(C)n1C[C@@H]1CCCN1CC 12211471 IPUJFGZRXKLOKW-QFIPXVFZSA-N 450.627 3.516 10 50 JHCA COc1ccc(O)c(CN2CCN(c3cccc4c3C(=O)N(Cc3ccsc3)C4=O)CC2)c1 64083952 UULCMPCVFRCJHM-UHFFFAOYSA-N 463.559 3.581 10 50 JHCA CCOc1cc(C=C2C(=O)NC(=O)NC2=O)cc(Br)c1OCc1ccccc1Cl 1197337 TWDKVSRYXFNCAB-UHFFFAOYSA-N 479.714 3.830 10 50 JHCA CCCN1C(=O)/C(=C2/C(=O)N(CC(=O)Nc3ccccc3F)c3ccccc32)SC1=S 2695384 YZZHQYFYWBUVRK-HNENSFHCSA-N 455.536 3.792 10 50 JHCA COc1ccc(N2C(=O)/C(=C/c3cc(C)n(-c4ccc(C)cn4)c3C)C(=O)NC2=S)c(OC)c1 9262686 TVJHGTHPELEPOW-YBFXNURJSA-N 476.558 3.646 10 50 JHCA COc1ccc(CN2C(=O)[C@@H]3[C@@H](c4ccc(C)cc4)OC4(C(=O)c5ccccc5C4=O)[C@H]3C2=O)cc1 101165356 ZZTCOTPBMLVNSE-RBZQAINGSA-N 481.504 3.694 10 50 JHCA COC(=O)[C@@H]1C[C@@H](NC(=O)Cc2cccc(C(F)(F)F)c2)CN1Cc1cc(Cl)ccc1O 14995702 HLCAKXIYLQCWRY-MSOLQXFVSA-N 470.875 3.539 10 50 JHCA COc1ccc(N2C(=O)[C@@H]3[C@@H](c4ccc(C)cc4)OC4(C(=O)c5ccccc5C4=O)[C@@H]3C2=O)cc1OC 18102987 UNNPNGIHDYOYIK-KMDXXIMOSA-N 497.503 3.707 10 50 JHCA O=S(=O)(c1ccc2ccccc2c1)N1CCN(Cc2cc(Br)ccc2O)CC1 19890020 JVYYEMVPPOFILT-UHFFFAOYSA-N 461.381 3.814 10 50 JHCA COc1ccc(N2C(=O)[C@@H]3[C@H](c4ccccc4C)OC4(C(=O)c5ccccc5C4=O)[C@@H]3C2=O)cc1OC 100415186 JIWMDXCGEGFEFD-HJOGWXRNSA-N 497.503 3.707 10 50 JHCA COc1ccc2c3c(n(NC(=O)CCc4cc(Cl)no4)c(=O)c2c1OC)-c1ccccc1C3=O 824519470 LVHXATZLUGXSDN-UHFFFAOYSA-N 479.876 3.574 10 50 JHCA biogenic COc1cc(/C=C2/C(=O)NC(=O)N=C2O)cc(Br)c1OCc1ccc([N+](=O)[O-])cc1 1086669 HGYCJQWGARZSTJ-UHFFFAOYSA-N 476.239 3.535 10 50 JHCA CCCN1C(=O)/C(=C\c2nc3ccc(I)cc3c(=O)n2C)c2ccccc21 9300938 STKYGVMHYJUGQH-QINSGFPZSA-N 471.298 3.835 10 50 JHCA CN1C(=O)[C@]2(c3ccccc31)N(C)C[C@H](c1ccco1)[C@]21SC(=S)N(Cc2ccco2)C1=O 248160435 XGWDKKQRZROUIT-GAZXMLTASA-N 479.583 3.573 10 50 JHCA Cc1cc(/C=C2\C(=O)NC(=S)N(c3ccccc3F)C2=O)c(C)n1-c1cccc([N+](=O)[O-])c1 22215336 IRNCTCVXMBDKAC-WOJGMQOQSA-N 464.478 3.973 10 50 JHCA COc1ccccc1C(=O)Nc1cccc(N2CCC(N[C@@H](Cc3ccccc3)C(N)=O)CC2)c1 55152756 ULMNJKQGJZLESN-VWLOTQADSA-N 472.589 3.603 10 50 JHCA CC1=NN(c2ccc(S(N)(=O)=O)cc2)C(=O)/C1=C\c1ccc(-c2ccc(Cl)c(C(=O)O)c2)o1 100148086 VRROADJLNLGSDT-BOPFTXTBSA-N 485.905 3.752 10 50 JHCA CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(SC)cc3)c(=O)n2[C@H]1c1ccc(N(C)C)cc1 2992708 ZCARHIXSGAWJOD-RNHBDSLOSA-N 493.654 3.586 10 50 JHCA Cc1ccc2nc(N3CCOCC3)c(/C=C3\SC(=S)N([C@@H](C)c4ccccc4)C3=O)c(=O)n2c1 1258785 OUMQFDZHKRFVJP-PNWWAVQQSA-N 492.626 3.802 10 50 JHCA Cc1ccc2nc(NCc3ccco3)c(/C=C3\SC(=S)N(C[C@@H]4CCCO4)C3=O)c(=O)n2c1 1299249 MZTUTIVENVQEPT-PMFHANACSA-N 482.587 3.588 10 50 JHCA O=C1[C@@H]2[C@H](c3ccc(Br)cc3)OC3(C(=O)c4ccccc4C3=O)[C@@H]2C(=O)N1C1CCCC1 101073514 XIBYKSHWZINEJT-UFYCRDLUSA-N 494.341 3.882 10 50 JHCA O=C(O)c1ccc(/C=C2\SC(=S)N(NC(=O)c3ccc(Br)cc3)C2=O)cc1 1093861 YJMNVFJVDBLWSW-ZROIWOOFSA-N 463.334 3.694 10 50 JHCA CCOC(=O)c1ccc(N2NC(=O)/C(=C/c3ccc(OC(=O)c4cccs4)c(OC)c3)C2=O)cc1 8443155 MFSXOXMBHVUGLT-AQTBWJFISA-N 492.509 3.614 10 50 JHCA Clc1ccc([C@]2(Cn3ccnc3)OC[C@@H](COc3ccc(N4CCNCC4)cc3)O2)c(Cl)c1 31416683 LOUXSEJZCPKWAX-ZJSXRUAMSA-N 489.403 3.947 10 50 JHCA CCOC(=O)c1[nH]c2ccc(OC)cc2c1N=NN1CCN(Cc2ccc3c(c2)OCO3)CC1 252680029 UTYDYLSZVVLISJ-UHFFFAOYSA-N 465.510 3.898 10 50 JHCA O=C(O)c1ccc(Cl)c2c1[C@@H]1C=CC[C@@H]1[C@H](c1ccc(S(=O)(=O)N3CCOCC3)cc1)N2 6174377 YCOXPIUYOMZLKW-WWMYMODYSA-N 474.966 3.886 10 50 JHCA COc1cc(/C=C2\SC(=S)N(Cc3ccco3)C2=O)cc(I)c1O 1112550 ZKQNTKVTBOCSGS-QPEQYQDCSA-N 473.313 4.000 10 50 JHCA O=C1NC(=S)N(c2ccccc2F)C(=O)/C1=C/c1ccc(Oc2ccc([N+](=O)[O-])cn2)cc1 2261366 AWZQBMVVDXAQRL-LFIBNONCSA-N 464.434 3.753 10 50 JHCA CC[C@H]1Nc2ccc(C(=O)O[C@H](C)C(=O)Nc3cccc4c3C(=O)c3ccccc3C4=O)cc2NC1=O 729720749 GDUBCWGNCONLOR-AUUYWEPGSA-N 497.507 3.789 10 50 JHCA COc1cc(Cl)cc(/C=C2\C(=O)NC(=O)N(c3ccc(Br)c(C)c3)C2=O)c1O 1211971 MNMGIIHDFQDVBS-NTUHNPAUSA-N 465.687 3.792 10 50 JHCA CCOC(=O)c1ccc(N2C(=O)[C@H]3[C@H](C2=O)C2(O[C@H]3c3ccc(F)cc3)C(=O)c3ccccc3C2=O)cc1 239235548 WDRAATCJICGSLG-ZRBLBEILSA-N 513.477 3.698 10 50 JHCA O=C1/C(=C/c2c(NC[C@@H]3CCCO3)nc3ccccn3c2=O)SC(=S)N1C1CCCCC1 8779036 YSFTVTLHZHBFBM-CQUHBBLWSA-N 470.620 3.819 10 50 JHCA COc1ccc(-n2cccc2/C=C2\C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)cc1 14010758 WWXSJZTWHCUVEB-CPNJWEJPSA-N 466.291 3.915 10 50 JHCA COc1ccc(CN2CCN(c3cccc4c3C(=O)N(Cc3ccsc3)C4=O)CC2)c(O)c1 12160880 XRVQEXJDHSFPTM-UHFFFAOYSA-N 463.559 3.581 10 50 JHCA CCCC1=NN2C(=N)/C(=C/c3ccccc3OS(=O)(=O)c3ccccc3)C(=O)N=C2S1 8452951 HTKILKGCBWBRLI-ZXPXUXNTSA-N 454.533 3.874 10 50 JHCA CCN1C(=O)/C(=C/c2c(NCc3ccc(OC)cc3)nc3c(C)cccn3c2=O)SC1=S 16713747 ZCUORIZBDFMEHI-PDGQHHTCSA-N 466.588 3.845 10 50 JHCA CC1=NN(c2ccc(S(N)(=O)=O)cc2)C(=O)/C1=C\c1ccc(-c2cc([N+](=O)[O-])ccc2Cl)o1 22146544 XPZZHHCKKLXTKZ-BOPFTXTBSA-N 486.893 3.962 10 50 JHCA CCOc1cc(C=C2C(=O)NC(=S)NC2=O)ccc1OCc1ccc(Cl)c(Cl)c1 2775865 ZEWYNYDBDGYMLO-UHFFFAOYSA-N 451.331 3.885 10 50 JHCA CCOc1ccc(N2C(=O)[C@H]3[C@H](C2=O)C2(O[C@H]3c3ccccc3)C(=O)c3ccccc3C2=O)cc1 239415447 UMLULVIXRRRYMS-ZRBLBEILSA-N 467.477 3.780 10 50 JHCA O=C1N(Cc2cccnc2)C(=O)C2(CCN(Cc3ccccc3O)CC2)N1CCc1ccccc1 14539883 YRHANFJPBWKGNM-UHFFFAOYSA-N 470.573 3.829 10 50 JHCA O=C(/C=C/[C@H]1CC=CCC1)Oc1ccc(/C=C2\SC(=S)N([C@H]3CCS(=O)(=O)C3)C2=O)cc1 16115054 IMPCYPFETZEDOE-FSNMHCDLSA-N 489.640 3.893 10 50 JHCA COc1cc(Br)cc(/C=C2\C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)c1OC 1213601 XNISKFVBKHLKLJ-RIYZIHGNSA-N 465.687 3.786 10 50 JHCA COc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)ccc1OCc1cccc(C(=O)O)c1 2375622 TVWYZGDRILTBFI-FYJGNVAPSA-N 486.480 3.947 10 50 JHCA O=C1[C@@H]2[C@@H]3CCCN3C3(C(=O)c4ccccc4C3=O)[C@H]2C(=O)N1c1ccc(Oc2ccccc2)cc1 169620246 JQFKTQNTCKOMTK-RBZQAINGSA-N 478.504 3.881 10 50 JHCA O=C1NC(=S)N(c2cccc(Cl)c2)C(=O)/C1=C/c1cc2c(cc1Br)OCO2 1198461 QTWBUHVGRQQWHU-UUILKARUSA-N 465.712 3.663 10 50 JHCA O=C1N=C(N2CCOCC2)S/C1=C\c1ccc(OC(=O)c2ccc(Br)cc2)cc1 15856362 TUEZYLBQIKJPNP-AQTBWJFISA-N 473.348 3.971 10 50 JHCA COc1ccc(N2C(=O)[C@@H]3[C@H](c4ccc(C)cc4)OC4(C(=O)c5ccccc5C4=O)[C@@H]3C2=O)cc1 100370055 WCCKDZFDMXUZSR-VABKMULXSA-N 467.477 3.699 10 50 JHCA Cc1ccc(CN2C(=O)/C(=C\c3c(N4CCOCC4)nc4ccc(C)cn4c3=O)SC2=S)cc1 35240591 WCIIVTRLZRSTTI-DEDYPNTBSA-N 492.626 3.549 10 50 JHCA O=C(CCn1c2c(c3ccccc31)CCn1c-2nc2ccccc2c1=O)NCCc1ccncc1 888104748 KQHMTNOCLXJFSA-UHFFFAOYSA-N 463.541 3.718 10 50 JHCA COc1cc(/C=C2\C(=O)NC(=S)N(c3cccc(Cl)c3)C2=O)cc(Br)c1O 16675911 MMMDOHGFEITLLY-LFYBBSHMSA-N 467.728 3.648 10 50 JHCA CCOc1cc(Br)c(/C=C2\C(=O)NC(=S)N(c3cccc(F)c3)C2=O)cc1OC 2810659 YCOAVJAVZGIORW-VGOFMYFVSA-N 479.327 3.827 10 50 JHCA COc1ccc(CCN2C(=O)N(CC(C)C)C(=O)C23CCN(Cc2ccccc2O)CC3)cc1 14532432 XKXCCOCMUXBULE-UHFFFAOYSA-N 465.594 3.898 10 50 JHCA COc1cc(/C=C2\C(=O)N(c3cccc(C(=O)O)c3)N=C2C)cc(I)c1O 22146312 RXTAJZWFOQUHEQ-NSIKDUERSA-N 478.242 3.510 10 50 JHCA COc1ccc2c(c1)[C@]1(C(=O)N2)N(C)C[C@@H](c2ccco2)[C@]12SC(=S)N(Cc1ccco1)C2=O 248157296 WATPMXFGEZTSNF-PKKBDPGCSA-N 495.582 3.557 10 50 JHCA CCOc1cc(/C=C2/C(=O)NC(=O)N=C2O)cc(Br)c1OCc1ccc([N+](=O)[O-])cc1 1079070 KNVKHNQTGHYXEL-UHFFFAOYSA-N 490.266 3.925 10 50 JHCA COCCCN1C(=O)/C(=C\c2cc(C)n(-c3ccccc3C(=O)OC)c2C)C(C(=O)OC)=C1C 2813615 HZEJGHPUGZIDPF-QNGOZBTKSA-N 466.534 3.590 10 50 JHCA COc1ccc(O)c(CN2CCC(n3nccc3NC(=O)CCOc3ccccc3)CC2)c1 12458918 BJNJSIYQXLOOPE-UHFFFAOYSA-N 450.539 3.842 10 50 JHCA COc1cc(/C=C2/SC(=S)N([C@@H]3CCS(=O)(=O)C3)C2=O)ccc1OCCC(C)C 1162607 HYWCYZYQHNFHJZ-CLXYIWAZSA-N 455.623 3.508 10 50 JHCA O=C(O)COc1c(Cl)cc(/C=C2\C(=O)N=C(S)N(c3ccccc3)C2=O)cc1Cl 2594650 HDYNQLDBCTVPHC-WUXMJOGZSA-N 451.287 3.699 10 50 JHCA Cc1ccc(C)c(S(=O)(=O)Nc2ccc(O)c([C@H](C(=O)OC(C)C)C(=O)C(F)(F)F)c2)c1 6269498 VYCZVIUCKXHVQJ-SFHVURJKSA-N 473.469 3.976 10 50 JHCA C[C@]1(C(=O)O)N[C@H](c2cc(Br)ccc2O)[C@@H]2C(=O)N(c3cccc4ccccc34)C(=O)[C@@H]21 169693137 QYJVHFREOZUEMC-FIXDAVPBSA-N 495.329 3.601 10 50 JHCA COc1ccc(CN2CCN(c3cccc4c3C(=O)N(CCc3cccc(F)c3)C4=O)CC2)c(O)c1 14990187 SSELOHNXQJYFEP-UHFFFAOYSA-N 489.547 3.701 10 50 JHCA O=C(CCN1C(=O)/C(=C/c2ccc3c(c2)OCO3)SC1=S)Nc1ccccc1[N+](=O)[O-] 9434109 PQYCJMQKTKIYDO-YVLHZVERSA-N 457.489 3.554 10 50 JHCA Cc1ccc(CN2C(=O)/C(=C3\SC(=S)N(CCCC(=O)O)C3=O)c3ccccc32)cc1 16729773 JGFAWPHZNUJCIY-VXPUYCOJSA-N 452.557 3.978 10 50 JHCA Cc1cccc(NC(=O)CN2C(=O)/C(=C3\SC(=S)N(C(C)C)C3=O)c3ccccc32)c1 1825345 LKTFYKVBTROXKJ-VXPUYCOJSA-N 451.573 3.960 10 50 JHCA CCN1C(=O)/C(=C\c2ccccc2OS(=O)(=O)c2ccccc2[N+](=O)[O-])SC1=S 6470679 MXHIENAJNZYDFX-RVDMUPIBSA-N 450.519 3.584 10 50 JHCA COc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)cc1I 1208063 PRJHTNAZIHZLKO-MDWZMJQESA-N 482.661 3.620 10 50 JHCA COc1ccc(S(=O)(=O)Nc2c(C)cc(O)c(S(=O)(=O)c3ccc(OC)cc3)c2C)cc1 2503817 UIHNGICSNZTTDF-UHFFFAOYSA-N 477.560 3.660 10 50 JHCA CCN1C(=O)/C(=C2\SC(=S)N(CCc3ccc(OC)c(OC)c3)C2=O)c2ccccc21 19879172 HOPDFGQTZQJDCT-VXPUYCOJSA-N 454.573 3.884 10 50 JHCA COc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(Cl)cc3Cl)C2=O)ccc1O[C@@H](C)C(=O)O 2815764 CYSZFYWXGOXELG-JLATVTFTSA-N 479.272 3.520 10 50 JHCA COc1cc(/C=C2\C(=O)NC(=O)N(c3ccccc3F)C2=O)ccc1OCc1cccc(C(=O)O)c1 2982477 VERYCEHXQCUFNI-LDADJPATSA-N 490.443 3.778 10 50 JHCA CCOc1c(Br)cc(/C=C2\C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)cc1OC 1194982 LYBGURQVTHJEJA-OQLLNIDSSA-N 459.296 3.831 10 50 JHCA COc1cc(/C=C2\SC(Nc3ccc(Cl)c(C(=O)O)c3)=NC2=O)ccc1OCC(=O)O 16193519 JXVZGJHMWFTDCK-APSNUPSMSA-N 462.867 3.593 10 50 JHCA CCOC(=O)c1ccc(N2C(=O)[C@H]3[C@H](C2=O)C2(O[C@H]3c3cccc(F)c3)C(=O)c3ccccc3C2=O)cc1 240936857 SFAMNCNUVWXZQD-ZRBLBEILSA-N 513.477 3.698 10 50 JHCA COc1ccc(/C=C2/SC(=S)N(CCC(=O)Nc3cccc(C(=O)O)c3)C2=O)cc1OC 22216163 XWVJVIMJPDGWKC-WOJGMQOQSA-N 472.544 3.632 10 50 JHCA CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)c(OCC)c1 9891811 OONLITLEUJFETF-GZTJUZNOSA-N 459.296 3.913 10 50 JHCA CCCCN1C(=O)/C(=C2/C(=O)N(CC(=O)NCCc3ccccc3)c3ccccc32)SC1=S 16730362 DRHQFSVYYDUKNG-DQRAZIAOSA-N 479.627 3.764 10 50 JHCA CC(C)N1C(=O)/C(=C2/C(=O)N(CC(=O)Nc3ccc(F)cc3)c3ccccc32)SC1=S 1829863 YAFBAIYOHXEBOU-HNENSFHCSA-N 455.536 3.791 10 50 JHCA CCCN1C(=O)/C(=C2/C(=O)N(CC(=O)Nc3ccccc3C)c3ccccc32)SC1=S 16805521 QIQYGQKZZRLNHQ-VXPUYCOJSA-N 451.573 3.962 10 50 JHCA COc1cc(/C=C2\C(=O)NC(=O)N(c3cc(C)ccc3C)C2=O)cc(Br)c1OC 1182450 KELHPDDQCWEPGJ-RIYZIHGNSA-N 459.296 3.750 10 50 JHCA O=C(CCCN1C(=O)/C(=C/c2ccc3c(c2)OCO3)SC1=S)Nc1ccccc1C(=O)O 1759607 IKLXSEBNHNTIOI-WQRHYEAKSA-N 470.528 3.734 10 50 JHCA COc1ccc(N2C(=O)[C@@H]3[C@@H](c4ccc(C)cc4)OC4(C(=O)c5ccccc5C4=O)[C@@H]3C2=O)cc1 100370051 WCCKDZFDMXUZSR-RJGXRXQPSA-N 467.477 3.699 10 50 JHCA CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(N(C)C)cc3)c(=O)n2[C@H]1c1ccc(Cl)cc1 8435214 NKAUIIBOXDOGLC-FGGAIWKESA-N 482.005 3.518 10 50 JHCA O=C([C@@H]1C[C@@H](Sc2ccc(F)cc2)CN1Cc1cc(Cl)ccc1O)N1CCOCC1 12028614 WYEURYJOJMCTGB-UXHICEINSA-N 450.963 3.779 10 50 JHCA O=C1[C@H]2[C@H](C(=O)N1CCc1ccc(F)cc1)C1(O[C@H]2c2ccccc2)C(=O)c2ccccc2C1=O 169620301 JRMSIISGGKEVCG-ZRBLBEILSA-N 469.468 3.559 10 50 JHCA COC(=O)C[C@@H](c1ccc2ncccc2c1)c1c(O)n(CCc2ccc(O)c(O)c2)c(C)cc1=O 409413418 DIQLJGRPCABVKV-FQEVSTJZSA-N 474.513 3.759 10 50 JHCA CCOc1cccc(N2C(=O)/C(=C/c3ccc(-c4ccccc4C(=O)O)o3)C(=O)NC2=S)c1 2930230 BDZJNTCMVXBJJX-CPNJWEJPSA-N 462.483 3.875 10 50 JHCA COC(=O)C1=C(C)N(C[C@H]2CCCO2)C(=O)/C1=C\c1cc(C)n(-c2ccccc2C(=O)OC)c1C 1053701 LAKUDNKBKFWZTQ-IDCRMVTHSA-N 478.545 3.732 10 50 JHCA COc1cc(/C=C2\SC(=S)N([C@H]3CCS(=O)(=O)C3)C2=O)ccc1OCCC(C)C 13426883 HYWCYZYQHNFHJZ-GZQZNAIASA-N 455.623 3.508 10 50 JHCA C[C@]1(C(=O)O)N[C@H](c2cc(Br)ccc2O)[C@H]2C(=O)N(c3cccc4ccccc34)C(=O)[C@@H]21 15276077 QYJVHFREOZUEMC-SMOZNVCYSA-N 495.329 3.601 10 50 JHCA O=C1N=C(O)/C(=C\c2ccccc2OS(=O)(=O)c2ccccc2)C(=O)N1c1cccc([N+](=O)[O-])c1 2827429 HHYKUPZGPDUILC-CPNJWEJPSA-N 493.453 3.869 10 50 JHCA O=C(O)c1cccc(N2N=C(C(F)(F)F)/C(=C/c3ccc(-c4ccc5c(c4)C(=O)NC5=O)o3)C2=O)c1 16134372 FTZMIOIQSVMBPP-YVLHZVERSA-N 495.369 3.877 10 50 JHCA CCCNc1nc2ccccn2c(=O)c1/C=C1\SC(=S)N(CCc2ccccc2)C1=O 1792055 NCCSFIMHJPBIBS-SDXDJHTJSA-N 450.589 3.960 10 50 JHCA O=C1/C(=C\c2cn(-c3ccccc3)nc2-c2cccs2)SC(=S)N1[C@@H]1CCS(=O)(=O)C1 2281316 WDJGCBSKIGCWRB-YCPFAOKUSA-N 487.653 3.989 10 50 JHCA O=C1[C@@H]2[C@H](c3ccccc3)OC3(C(=O)c4ccccc4C3=O)[C@@H]2C(=O)N1CCc1ccc(F)cc1 8444403 JRMSIISGGKEVCG-VABKMULXSA-N 469.468 3.559 10 50 JHCA Cc1ccc([C@@H]2OC3(C(=O)c4ccccc4C3=O)[C@H]3C(=O)N(c4ccc(F)cc4)C(=O)[C@H]32)cc1 169616995 FOSKOAPDTTZQEB-VSKRKVRLSA-N 455.441 3.829 10 50 JHCA CCN(CC)c1ccc(/C=C2/C(=O)NN(c3ccc(I)cc3)C2=O)c(OC)c1 725993 IAKUGJMOPAAMKV-PDGQHHTCSA-N 491.329 3.607 10 50 JHCA COc1ccc(N2CCN(C(=O)c3cn(C(C)C)cc(C(=O)NCC4CCCCC4)c3=O)CC2)cc1 12037903 BBWFNJKIPPOOQO-UHFFFAOYSA-N 494.636 3.710 10 50 JHCA Cc1noc(C)c1CNC(=O)Cn1c2c(c3ccccc31)CCN1C(=O)c3ccccc3N(C)[C@@H]21 888090623 LFCHRVOUBBPULW-AREMUKBSSA-N 469.545 3.709 10 50 JHCA COc1ccc(/C=C2\SC(=S)N(CCC(=O)NCCc3ccccc3)C2=O)cc1OC 8735650 DAEAYESMEHUSDJ-HKWRFOASSA-N 456.589 3.654 10 50 JHCA biogenic COc1cc(/C=C2/C(=O)N(c3ccc(C)cc3)C(=O)N=C2O)c(Br)cc1OCC(=O)O 8770795 VFVZUVBVNJOUAH-VGOFMYFVSA-N 489.278 3.736 10 50 JHCA CCOc1c(Br)cc(/C=C2\C(=O)NC(=O)N(c3cccc(C)c3)C2=O)cc1OC 1207059 MAAJZRXKZHVBQW-OQLLNIDSSA-N 459.296 3.831 10 50 JHCA CCOC(=O)c1ccc(N2C(=O)[C@H]3[C@H](C2=O)C2(O[C@H]3c3ccccc3)C(=O)c3ccccc3C2=O)cc1 239347384 MUTZECGPFVTAMP-ZRBLBEILSA-N 495.487 3.558 10 50 JHCA COc1cc(/C=C2/SC(=S)N([C@H]3CCS(=O)(=O)C3)C2=O)ccc1OCCC(C)C 1820854 HYWCYZYQHNFHJZ-LZNAANCOSA-N 455.623 3.508 10 50 JHCA COC(=O)c1c(S(=O)(=O)Nc2cccc(C)c2)sc2c1CCN(Cc1ccccc1O)C2 19742891 RTGKDKCOQAKUEA-UHFFFAOYSA-N 472.588 3.908 10 50 JHCA Cc1ccc(N2C(=O)NC(=O)/C(=C\c3ccc(OCc4ccc(C(=O)O)cc4)cc3)C2=O)cc1 2947177 IDLSUAUKYHUEON-HYARGMPZSA-N 456.454 3.939 10 50 JHCA CCN(CC)Cc1cc(NC[C@@H](O)Cn2cnc3cc(Cl)c(Cl)cc3c2=O)ccc1O 4517557 ZSTRWVXGCAPPIJ-MRXNPFEDSA-N 465.381 3.724 10 50 JHCA COc1ccc(O)c(CN2CCC[C@H](CCC(=O)N3CCN(Cc4ccccc4)CC3)C2)c1 12206348 DPOKSJUQTRFKED-HSZRJFAPSA-N 451.611 3.737 10 50 JHCA Cc1noc(C)c1CNC(=O)Cn1c2c(c3ccccc31)CCN1C(=O)c3ccccc3N(C)[C@H]21 888090624 LFCHRVOUBBPULW-SANMLTNESA-N 469.545 3.709 10 50 JHCA CC1(C)OC(=O)C(=Cc2cc(Br)ccc2OCC(=O)Nc2ccccc2)C(=O)O1 1129274 MGSSUEUCOIKASE-UHFFFAOYSA-N 460.280 3.686 10 50 JHCA COc1ccc(N2C(=O)/C(=C\c3cc(C)n(-c4ccc5c(c4)OCO5)c3C)C(=O)NC2=S)cc1 2177214 VJNQTNVBIUSCKH-JAIQZWGSSA-N 475.526 3.663 10 50 JHCA Cc1ccc([C@@H]2OC3(C(=O)c4ccccc4C3=O)[C@H]3C(=O)N(c4ccc(F)cc4F)C(=O)[C@H]32)cc1 169618119 NXQMARQXTKBYIX-VSKRKVRLSA-N 473.431 3.968 10 50 JHCA CCOc1cccc(CN2CCC3(CC2)c2ccccc2[C@@H](NC(=O)CSC)[C@@H]3OC)c1O 12036390 HQTDCMCBLMRTCT-NOZRDPDXSA-N 470.635 3.874 10 50 JHCA COc1ccc(S(=O)(=O)Oc2ccc(/C=C3\SC(=S)NC3=O)cc2Br)cc1 16115630 DGPZNUDZBZRVKR-DHDCSXOGSA-N 486.390 3.714 10 50 JHCA CCOc1ccc(N2C(=O)C(=Cc3cc(Cl)c(OCC(=O)O)c(Cl)c3)C(=O)NC2=S)cc1 2049422717 PWFOEBYNANSLCA-UHFFFAOYSA-N 495.340 3.687 10 50 JHCA COCCN1C(=O)/C(=C2/C(=O)N(CC(=O)Nc3c(C)cccc3C)c3ccccc32)SC1=S 16730860 CWIJEXJLSZTFBA-VZCXRCSSSA-N 481.599 3.507 10 50 JHCA COc1ccc(OC)c(S(=O)(=O)Nc2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2)c1 20368328 PGZRGLWDEQSMPZ-UHFFFAOYSA-N 462.549 3.614 10 50 JHCA O=C1/C(=C/c2cn(-c3ccccc3)nc2-c2ccccc2)SC(=S)N1[C@@H]1CCS(=O)(=O)C1 1107434 KRXPYMYTXNKEIY-PQDCBLBRSA-N 481.624 3.928 10 50 JHCA CCOC(=O)Cn1cc(/C=C2/C(=O)N(c3ccc(OC)cc3)C(=S)N=C2O)c2ccccc21 1163053 IHGFMUMGPINTLT-XDHOZWIPSA-N 463.515 3.885 10 50 JHCA COc1cc(OC)cc(N2C(=O)[C@H]3[C@H](C2=O)C2(O[C@H]3c3ccc(F)cc3)C(=O)c3ccccc3C2=O)c1 239165084 NKQBDCJKUPTWJP-ZRBLBEILSA-N 501.466 3.538 10 50 JHCA CN1c2ccccc2C(=O)N2CCc3c(n(CCC(=O)Nc4ccn(C)n4)c4ccccc34)[C@@H]21 1772500890 NSUYYVBQZMFBDG-RUZDIDTESA-N 454.534 3.551 10 50 JHCA CCOc1cc(/C=C2/C(=O)NN(c3cccc(F)c3)C2=O)ccc1OC(=O)c1cccs1 16276377 PAKMYNHOWDHSEA-BOPFTXTBSA-N 452.463 3.967 10 50 JHCA CCC[C@]1(C(=O)O)N[C@H](c2ccc(OC)cc2O)[C@@H]2C(=O)N(c3cccc4ccccc34)C(=O)[C@H]21 245235972 PJFUKQUHHPUDEJ-IDIXZGLXSA-N 474.513 3.628 10 50 JHCA CCN(CC)c1ccc(CN2CCc3c(sc(S(=O)(=O)N(CC)CC)c3C(=O)OC)C2)cc1 14989223 OAERXNFMHYOVIX-UHFFFAOYSA-N 493.695 3.970 10 50 JHCA CCOC(=O)c1ccc(NC(=O)CN2C(=O)/C(=C/c3ccccc3OC)SC2=S)cc1 2346719 GWPFSNBHRIUXRY-PDGQHHTCSA-N 456.545 3.712 10 50 JHCA CCOc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)cc(Cl)c1OCC(=O)O 2947314 FMEGWZQABHHJHT-VGOFMYFVSA-N 479.272 3.522 10 50 JHCA CN1CCN(c2ccc3c(c2)CN=C(c2ccc4c(c2)CN=C(c2ccc(O)cc2)N4)N3)CC1 25782463 YAVLDIAQICTIAJ-UHFFFAOYSA-N 452.562 3.889 10 50 JHCA O=C1[C@@H]2[C@@H](c3ccccc3)OC3(C(=O)c4ccccc4C3=O)[C@@H]2C(=O)N1CCc1ccc(F)cc1 100369231 JRMSIISGGKEVCG-RJGXRXQPSA-N 469.468 3.559 10 50 JHCA Cc1ccc(NC(=O)CN2C(=O)/C(=C3\SC(=S)N(C[C@H]4CCCO4)C3=O)c3ccccc32)cc1 1895366 XBFKHMPDTPFDHK-KTVWJZFRSA-N 493.610 3.731 10 50 JHCA COc1cc(/C=C2\NC(=S)N(C)C2=O)cc(Br)c1OCc1ccccc1F 9295868 YMJXOEKSIBAUGX-NVNXTCNLSA-N 451.317 3.863 10 50 JHCA CCOC(=O)[C@@H]1CCCN(C2CCN(c3cccc(NS(=O)(=O)c4ccc(F)cc4)c3)CC2)C1 14984394 KMUSZBRHQINVQP-LJQANCHMSA-N 489.613 3.870 10 50 JHCA O=C(/C=C/[C@@H]1CC=CCC1)Oc1ccc(/C=C2\SC(=S)N([C@H]3CCS(=O)(=O)C3)C2=O)cc1 16115058 IMPCYPFETZEDOE-FHTWELFGSA-N 489.640 3.893 10 50 JHCA COCCNC(=O)Cn1cc(/C=C2/C(=O)N(Cc3ccccc3Cl)C(=O)N=C2O)c2ccccc21 16267358 FNMLONWVBJOCOI-XDHOZWIPSA-N 494.935 3.560 10 50 JHCA NS(=O)(=O)c1ccc(-c2ccc(/C=C3/SC(=S)N(Cc4ccccc4)C3=O)o2)cc1 26686702 BJOJDXPCULFANQ-XDHOZWIPSA-N 456.570 3.995 10 50 JHCA Cc1cccn2c(=O)c(/C=C3\SC(=S)N(CC(C)C)C3=O)c(NCCCn3ccnc3)nc12 8834858 LRFVFUFOTZNCFP-PDGQHHTCSA-N 482.635 3.559 10 50 JHCA O=C1CN(c2ccc(CNC(=O)NC[C@H]3CC4c5ccccc5C3c3ccccc34)cc2)CCN1 1875252290 PJLPWOATHZWONZ-JRHFUVFWSA-N 466.585 3.719 10 50 JHCA COc1ccc(N2C(=O)NC(=O)/C(=C/c3ccccc3OCCOc3ccccc3OC)C2=O)cc1 8983542 UHGSLJLPPAQLLN-FXBPSFAMSA-N 488.496 3.828 10 50 JHCA Cc1ccc2nc(NCc3ccco3)c(/C=C3\SC(=S)N(C[C@H]4CCCO4)C3=O)c(=O)n2c1 1299247 MZTUTIVENVQEPT-LTKMBJGESA-N 482.587 3.588 10 50 JHCA COCCN1C(=O)/C(=C\c2c(NCCc3ccccc3)nc3c(C)cccn3c2=O)SC1=S 1826491 FQXSWHOVAFLFRN-XDJHFCHBSA-N 480.615 3.505 10 50 JHCA COc1ccc(S(=O)(=O)Nc2cc(C)c(O)c(S(=O)(=O)c3ccc(OC)cc3)c2C)cc1 2503808 UQHQOVYGBMXQMJ-UHFFFAOYSA-N 477.560 3.660 10 50 JHCA COc1ccc(S(=O)(=O)Nc2cc(S(=O)(=O)c3ccc(OC)cc3)c(O)c(C)c2C)cc1 2503815 KXMYRZWJFKYOMF-UHFFFAOYSA-N 477.560 3.660 10 50 JHCA CCOc1ccc(N2C(=O)NC(=O)/C(=C\c3cc(OC)c(OC)cc3Br)C2=O)cc1 1079078 SIPHTUPAOCWGRF-OQLLNIDSSA-N 475.295 3.531 10 50 JHCA O=C1/C(=C\c2cn(-c3ccccc3)nc2-c2ccccc2)SC(=S)N1[C@H]1CCS(=O)(=O)C1 2283888 KRXPYMYTXNKEIY-XAJRUKRBSA-N 481.624 3.928 10 50 JHCA C[C@H](Oc1ccc(/C=C2\C(=O)NC(=S)N(c3cccc(Cl)c3Cl)C2=O)cc1)C(=O)O 2981784 TXZVJSOGFGMSTM-YWEFTTLKSA-N 465.314 3.677 10 50 JHCA CC[C@H](C)N1C(=O)/C(=C\c2c(NC[C@@H]3CCCO3)nc3c(C)cccn3c2=O)SC1=S 33436760 XHEGALNPEGEXHT-CNTTZWEVSA-N 458.609 3.594 10 50 JHCA O=S(=O)(Nc1ccc(NS(=O)(=O)c2cc3ccccc3o2)cc1)c1ccc2c(c1)OCCO2 2325770827 JQVBGFIMZGDVAO-UHFFFAOYSA-N 486.527 3.806 10 50 JHCA COc1cc(/C=C2\C(=O)N(c3ccc(S(N)(=O)=O)cc3)N=C2C)ccc1OCc1ccccc1 22146350 QIBSFCIGMLOVRE-HMAPJEAMSA-N 477.542 3.728 10 50 JHCA CC[C@@H](C)N1C(=O)/C(=C\c2c(N3C[C@H](C)O[C@H](C)C3)nc3c(C)cccn3c2=O)SC1=S 33634668 JTSOONOKRIUKBG-XHSNQGIPSA-N 472.636 3.616 10 50 JHCA CCOc1cccc(N2C(=O)/C(=C/c3ccc(-c4ccc(C(=O)O)cc4)o3)C(=O)NC2=S)c1 12412351 QHVKBXQRVGAICY-CPNJWEJPSA-N 462.483 3.875 10 50 JHCA CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(N(C)C)cc3)c(=O)n2[C@@H]1c1ccc(SC)cc1 28629653 UJYHZMNWTKFCRW-JDCXBEBJSA-N 493.654 3.586 10 50 JHCA C[C@@H](C(=O)Nc1cccc2c1C(=O)c1ccccc1C2=O)N1CCCN(C(=O)c2cccc(F)c2)CC1 913203279 DBCHESSTJYFDHU-SFHVURJKSA-N 499.542 3.776 10 50 JHCA Cc1cccn2c(=O)c(/C=C3/SC(=S)N(C4CCCC4)C3=O)c(NC[C@@H]3CCCO3)nc12 1121291 ZXHKGYNAHDMLQJ-IQFISFIMSA-N 470.620 3.738 10 50 JHCA COc1ccc(/C=C2/SC(=S)N(CCC(=O)N3CCN(c4ccccc4)CC3)C2=O)cc1OC 15799651 GUMNWVBKHOKOMR-OQKWZONESA-N 497.642 3.644 10 50 JHCA Cc1ccccc1[C@@H]1OC2(C(=O)c3ccccc3C2=O)[C@H]2C(=O)N(c3cccc(F)c3)C(=O)[C@@H]21 137711817 LPDWULDRQPISCQ-BDTNDASRSA-N 455.441 3.829 10 50 JHCA COC(=O)C[C@H](c1ccc(O)c(Cl)c1)c1c(O)cc(C)n(CCc2ccc(O)c(O)c2)c1=O 253406686 JCOSQIULFFUMOI-MRXNPFEDSA-N 473.909 3.570 10 50 JHCA biogenic CCOC(=O)c1ccc(-c2ccc(/C=C3/C(=O)NC(=O)N(c4ccc(OC)cc4)C3=O)o2)cc1 15722697 FDQONYJMPDWQPV-ZHZULCJRSA-N 460.442 3.798 10 50 JHCA COc1ccc2c3c(n(NC(=O)[C@H]4CCOC(C)(C)C4)c(=O)c2c1OC)-c1ccccc1C3=O 824519514 WADKEHIPKGKKDE-AWEZNQCLSA-N 462.502 3.505 10 50 JHCA biogenic COc1cc(/C=C2\SC(=S)N([C@@H](Cc3ccccc3)C(=O)O)C2=O)cc(OC)c1OC 1806822 JQXGOHPBBOMBJR-BRYHAGSVSA-N 459.545 3.610 10 50 JHCA NS(=O)(=O)c1ccc(-n2cccc2/C=C2\C(=O)N(c3ccccc3)N=C2c2ccccc2)cc1 9061204 DDWZTMRTCXRDDY-MOHJPFBDSA-N 468.538 3.959 10 50 JHCA C[C@@H]1C[C@@H](C)CN(c2nc3ccccn3c(=O)c2/C=C2\SC(=S)N(C[C@@H]3CCCO3)C2=O)C1 28467523 UICGYMWJRHNAJH-SPBPGECWSA-N 484.647 3.557 10 50 JHCA COCC(=O)Nc1cc(C(=O)NCc2ccc3c(c2)CCCN3C)cc2nc(-c3cccnc3)n(C)c12 20997104 SGPUZIQFGLJJCO-UHFFFAOYSA-N 498.587 3.533 10 50 JHCA Cc1nnc(NC(=O)Cn2c3c(c4ccccc42)CCN2C(=O)c4ccccc4N(C)[C@@H]32)s1 1772500825 MNTZCEPAMSPJPJ-JOCHJYFZSA-N 458.547 3.587 10 50 JHCA COC(=O)C[C@H](c1cc2cccc3c2n(c1=O)CCC3)c1c(O)c(O)cc2c(C)c(C)c(=O)oc12 1848443058 UEIDXIGZUKDGMU-GOSISDBHSA-N 475.497 3.777 10 50 JHCA O=C(CN1C(=O)/C(=C2\SC(=S)N(C[C@@H]3CCCO3)C2=O)c2ccccc21)Nc1ccc(F)cc1 1177301 QSJOKKUVNCLXOP-JHBCHSCWSA-N 497.573 3.561 10 50 JHCA O=C1NC(=S)N=C(O)/C1=C\c1cc(Br)ccc1OCc1ccc([N+](=O)[O-])cc1 1172474 UVVNCMYNVQEYPI-UHFFFAOYSA-N 462.281 3.691 10 50 JHCA Cc1ccc(S(=O)(=O)Nc2ccc(O)c([C@@H](C(=O)OC(C)C)C(=O)C(F)(F)F)c2)cc1 4642536 CPRQYMGRWZPKMC-QGZVFWFLSA-N 459.442 3.668 10 50 JHCA CCOc1cc(/C=C2\C(=O)NC(=O)N(c3ccccc3Cl)C2=O)cc(Br)c1O 22239167 PCESNJFPFLDHJX-YRNVUSSQSA-N 465.687 3.873 10 50 JHCA CN(C)c1ccc([C@@H]2CC(c3cccs3)=NN2C(=O)CSC(=S)N2CCOCC2)cc1 39959693 DDVWWEFMDIBEQC-IBGZPJMESA-N 474.677 3.842 10 50 JHCA O=C1NC(=O)N(c2ccc(Br)cc2)C(=O)/C1=C/c1cccn1-c1ccc(O)cc1 16156659 HPJAQMGMXAAKHA-LDADJPATSA-N 452.264 3.612 10 50 JHCA COc1ccccc1CCNC(=O)Cn1c2c(c3ccccc31)CCn1c-2nc2ccccc2c1=O 888103907 JAVPLKVGZAWAPU-UHFFFAOYSA-N 478.552 3.942 10 50 JHCA Cc1cccn2c(=O)c(/C=C3/SC(=S)N(Cc4ccco4)C3=O)c(N3CCCC3)nc12 1095689 JPMAGESKRZKSLU-SFQUDFHCSA-N 452.561 3.598 10 50 JHCA COc1ccc(NC(=O)CN2C(=O)/C(=C3\SC(=S)N(C(C)C)C3=O)c3ccccc32)cc1 1831050 NJVBKPDYRDEWHY-VXPUYCOJSA-N 467.572 3.660 10 50 JHCA COc1cc(/C=C2\C(=O)NC(=O)N(c3cccc(C)c3)C2=O)ccc1OCc1cccc(C(=O)O)c1 2726970 XXPYSLGMPHJPAU-FYJGNVAPSA-N 486.480 3.947 10 50 JHCA COc1cc(C=C2C(=O)NC(=O)NC2=O)cc(Br)c1OCc1cccc2ccccc12 8756372 XXIZWNJLVRDXMX-UHFFFAOYSA-N 481.302 3.939 10 50 JHCA CCOC(=O)[C@@H]1[C@@H](c2ccc(N(CC)Cc3ccccc3)cc2)NC(=S)N[C@]1(O)C(F)(F)F 245391916 NSBZBUNSBUCZCD-NNMXDRDESA-N 481.540 3.662 10 50 JHCA CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(N(CC)CC)cc3)c(=O)n2[C@@H]1c1ccccc1 2075563 UNEUHONDHJCLEF-IAAPFODBSA-N 475.614 3.645 10 50 JHCA O=C1/C(=C/c2c(NCc3ccco3)nc3ccccn3c2=O)SC(=S)N1Cc1ccco1 2321385 KAHBRZBARCOUOW-BOPFTXTBSA-N 464.528 3.894 10 50 JHCA COc1cc(S(=O)(=O)O)c(C)cc1/N=N/c1c(O)ccc2cc(S(=O)(=O)O)ccc12 100048689 UQWIHFJXDRNUDP-FMQUCBEESA-N 452.466 3.771 10 50 JHCA endogenous,in-man COc1ccc(S(=O)(=O)Oc2c(Cl)cc(/C=C3\SC(=S)N(C)C3=O)cc2OC)cc1 3002255 PCVCOHZJDPRXEB-YBEGLDIGSA-N 485.992 3.956 10 50 JHCA C[C@@H]1C[C@@H](C)CN(c2nc3ccccn3c(=O)c2/C=C2/SC(=S)N(C[C@@H]3CCCO3)C2=O)C1 9070411 UICGYMWJRHNAJH-ZRLWLDIDSA-N 484.647 3.557 10 50 JHCA COc1ccc(N2CCN(C[C@@H]3C(=O)O[C@@H]4C[C@@]5(C)CCC[C@]6(CO6)[C@@H]5C[C@@H]43)C[C@H]2C)cc1 252694819 QNAQXRSCTQFKEU-CUQLHPEISA-N 454.611 3.733 10 50 JHCA biogenic COC(=O)C[C@@H](c1c[nH]nc1-c1ccccc1)c1c(O)cc(C)n(CCc2ccc(O)c(O)c2)c1=O 253400660 FBZOCNTWDDGZAP-IBGZPJMESA-N 489.528 3.601 10 50 JHCA CN1c2ccccc2C(=O)N2CCc3c(n(CC(=O)NCCc4ccncc4)c4ccccc34)[C@@H]21 1772501686 YXLHSSMPSRBPAV-HHHXNRCGSA-N 465.557 3.542 10 50 JHCA CC(C)NS(=O)(=O)c1cc(NCc2ccccc2O)cc(C(=O)NC2Cc3ccccc3C2)c1 14531672 IVECIAQDYNJANV-UHFFFAOYSA-N 479.602 3.588 10 50 JHCA COc1ccc2c(c1)C=C[C@@H]1[C@@H]3C(=O)N(c4ccc(C(C)=O)cc4)C(=O)[C@@H]3[C@@H](C(=O)C(C)(C)C)N21 229901141 HHSCJNGFGUWKRA-SBFWRKJZSA-N 472.541 3.903 10 50 JHCA O=C1NN(c2ccc(Br)cc2)C(=O)/C1=C\c1cccn1-c1ccc([N+](=O)[O-])cc1 1150174 BNVPZDYRCVHHOZ-PDGQHHTCSA-N 453.252 3.609 10 50 JHCA COc1ccc(CCNC(=O)Cn2c3c(c4ccccc42)CCn2c-3nc3ccccc3c2=O)cc1 888104025 VIXXHZOZWBLNNR-UHFFFAOYSA-N 478.552 3.942 10 50 JHCA O=C1/C(=C/c2cn(-c3ccccc3)nc2-c2ccccc2)SC(=S)N1[C@H]1CCS(=O)(=O)C1 2283889 KRXPYMYTXNKEIY-KYYPIKSYSA-N 481.624 3.928 10 50 JHCA O=C1[C@@H]2[C@@H](c3ccc(Br)cc3)OC3(C(=O)c4ccccc4C3=O)[C@H]2C(=O)N1C1CCCC1 253577663 XIBYKSHWZINEJT-XUVXKRRUSA-N 494.341 3.882 10 50 JHCA Cc1cccn2c(=O)c(/C=C3\SC(=S)N(C4CCCC4)C3=O)c(NC[C@H]3CCCO3)nc12 16729516 ZXHKGYNAHDMLQJ-UWCCDQBKSA-N 470.620 3.738 10 50 JHCA COCCCN1C(=O)/C(=C2/C(=O)N(CC(=O)Nc3ccc(C)c(C)c3)c3ccccc32)SC1=S 16730671 LRQBKFHYDXQWGG-DQRAZIAOSA-N 495.626 3.897 10 50 JHCA CSc1ccc(C(=O)c2coc3ccc(O)c(CN4CCN(S(=O)(=O)C(C)C)CC4)c23)cc1 218573186 KWMUGJLAKOESKC-UHFFFAOYSA-N 488.631 3.947 10 50 JHCA COC(=O)COc1ccc(/C=C2/C(=O)N(c3ccc(Cl)cc3)C(=S)N=C2O)cc1OC 1200662 BNBYAVAFTVLQPA-OQLLNIDSSA-N 460.895 3.572 10 50 JHCA Cc1ccc(S(=O)(=O)Nc2ccc(O)c([C@H](C(=O)OC(C)C)C(=O)C(F)(F)F)c2)cc1 1773981 CPRQYMGRWZPKMC-KRWDZBQOSA-N 459.442 3.668 10 50 JHCA O=C(Cn1c2c(c3ccccc31)CCn1c-2nc2ccccc2c1=O)Nc1ccc(-n2cnnc2)cc1 888104991 TZKUOUQAZPWYSO-UHFFFAOYSA-N 487.523 3.794 10 50 JHCA Cc1cccn2c(=O)c(/C=C3\SC(=S)N(Cc4ccco4)C3=O)c(N3C[C@H](C)O[C@H](C)C3)nc12 13765547 VVJABWDNAGICIY-GFILPNOVSA-N 496.614 3.611 10 50 JHCA Cc1ccccc1[C@@H]1OC2(C(=O)c3ccccc3C2=O)[C@H]2C(=O)N(c3cccc(F)c3)C(=O)[C@H]21 226918703 LPDWULDRQPISCQ-VSKRKVRLSA-N 455.441 3.829 10 50 JHCA COc1ccc(N2C(=O)[C@H]3[C@H](C2=O)C2(O[C@H]3c3ccccc3F)C(=O)c3ccccc3C2=O)cc1 245310704 KBFIMIHUVSWUHB-BDTNDASRSA-N 471.440 3.529 10 50 JHCA O=C1/C(=C/c2c(NCc3ccccc3)nc3ccccn3c2=O)SC(=S)N1C[C@H]1CCCO1 13427015 MEFZNOTYLPSBJV-MCRQTXEHSA-N 478.599 3.687 10 50 JHCA Cc1ccc([C@@H]2OC3(C(=O)c4ccccc4C3=O)[C@@H]3C(=O)N(c4cccc(F)c4)C(=O)[C@H]23)cc1 17888759 BENQTCPXQNJRAZ-FKBYEOEOSA-N 455.441 3.829 10 50 JHCA COC(=O)C[C@@H](c1cccc(OC(F)F)c1)c1c(O)n(CCc2ccc(O)c(O)c2)c(C)cc1=O 409414081 NGIPYTFNJCLLRZ-SFHVURJKSA-N 489.471 3.813 10 50 JHCA Cc1cc(C(=O)N2CCC[C@H]([C@@H]3C[C@H](N)CCO3)C2)c(C)n1-c1ccc(Br)cn1 1775988971 WKJFPVXVFMNZMC-HQRMLTQVSA-N 461.404 3.610 10 50 JHCA CCOC(=O)c1ccc(N2C=C(C(=O)N3CCCCC3)S(=O)(=O)c3ccc(F)cc32)cc1 263617640 OVIZOTPCDOSGIF-UHFFFAOYSA-N 458.511 3.782 10 50 JHCA COc1cc(/C=C2/C(=O)NC(=O)N(c3cc(C)cc(C)c3)C2=O)cc(Br)c1OC 15012308 HYYBKBRWIRCOAJ-NVNXTCNLSA-N 459.296 3.750 10 50 JHCA COC(=O)C[C@H](c1oc(CN2CCN(c3ccc(OC)cc3)CC2)cc(=O)c1O)C1CCCCC1 253396392 BBEUZYQHCVXMSP-QHCPKHFHSA-N 484.593 3.903 10 50 JHCA COCCCNc1nc2ccccn2c(=O)c1/C=C1\SC(=S)N(Cc2ccccc2)C1=O 1788027 ZPTCGIWWBZNDNI-JXAWBTAJSA-N 466.588 3.544 10 50 JHCA O=C(/C=C/[C@@H]1CC=CCC1)Oc1ccc(/C=C2\SC(=S)N([C@@H]3CCS(=O)(=O)C3)C2=O)cc1 16115056 IMPCYPFETZEDOE-ILLXAHEGSA-N 489.640 3.893 10 50 JHCA CCOc1cccc(CN2CCC(c3nnc(SCCN4CCCCC4)n3C)CC2)c1O 14987664 BFTLXWZOONYGLT-UHFFFAOYSA-N 459.660 3.877 10 50 JHCA COCCCN1C(=O)/C(=C2/C(=O)N(CC(=O)Nc3ccc(C)cc3)c3ccccc32)SC1=S 1777790 LRZNOWSXKWFHCN-MRCUWXFGSA-N 481.599 3.588 10 50 JHCA CN1C(=O)[C@]2(c3ccccc31)N(C)C[C@@H](c1ccco1)[C@]21SC(=S)N(Cc2ccco2)C1=O 248160439 XGWDKKQRZROUIT-YRUKQIKQSA-N 479.583 3.573 10 50 JHCA COc1ccc(CCN2C(=O)N=C(O)/C(=C/c3cccn3-c3cccc([N+](=O)[O-])c3)C2=O)cc1OC 33311191 HHXAZMUWEDLZRH-HKWRFOASSA-N 490.472 3.948 10 50 JHCA CCCN1C(=O)/C(=C2/C(=O)N(CC(=O)Nc3ccc(C)cc3)c3ccccc32)SC1=S 1822464 GLQRJMWHRAEWNS-VXPUYCOJSA-N 451.573 3.962 10 50 JHCA CCOc1cc(/C=C2\C(=O)N(c3ccc(C(=O)O)cc3)N=C2C(F)(F)F)cc([N+](=O)[O-])c1O 16183720 PNTDAEFCTDCFLP-QPEQYQDCSA-N 465.340 3.746 10 50 JHCA Cc1cccc(N2C(=O)[C@@H]3[C@@H](c4ccccc4)OC4(C(=O)c5ccccc5C4=O)[C@H]3C2=O)c1C 239377526 OBJXDUOCWHRHAW-YTFSRNRJSA-N 451.478 3.999 10 50 JHCA Cc1ccc(NC(=O)COc2cccc(/C=C3/SC(=S)N(CC(=O)O)C3=O)c2)cc1C 2830862 JXSNWKIGHUVEIP-VCHYOVAHSA-N 456.545 3.607 10 50 JHCA C[C@@H]1CCCCN1C(=O)Cn1cc(/C=C2/C(=O)NC(=O)N(Cc3ccccc3)C2=O)c2ccccc21 16267228 AXGRXXDVBKCUSH-IQJJTXKVSA-N 484.556 3.704 10 50 JHCA O=C1/C(=C/c2c(N3CCOCC3)nc3ccccn3c2=O)SC(=S)N1Cc1ccccc1Cl 1120991 KKHHXJCZMXDWPG-AQTBWJFISA-N 499.017 3.586 10 50 JHCA CC[C@H](C)N1C(=O)/C(=C\c2c(NC[C@H]3CCCO3)nc3c(C)cccn3c2=O)SC1=S 39729205 XHEGALNPEGEXHT-FLKQJBRMSA-N 458.609 3.594 10 50 JHCA COC(=O)Cn1cc(/C=C2\C(=O)NC(=S)N(c3cccc(Cl)c3Cl)C2=O)c2ccccc21 12363191 BSPMONKYOWYFAP-NTEUORMPSA-N 488.352 3.952 10 50 JHCA COc1cc(/C=C2\C(=O)NC(=O)N(c3cccc(F)c3)C2=O)ccc1OCc1cccc(C(=O)O)c1 2980924 YFGQZXSOGHSYEG-RGVLZGJSSA-N 490.443 3.778 10 50 JHCA Cc1cc(C(=O)N2CCC[C@H]([C@H]3C[C@H](N)CCO3)C2)c(C)n1-c1ccc(Br)cn1 1775988972 WKJFPVXVFMNZMC-ILZDJORESA-N 461.404 3.610 10 50 JHCA