smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features COc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)N4CCOCC4)c(Cl)c3n2)cc1OC 848642 CWSIERQHSRHWPC-UHFFFAOYSA-N 470.835 3.558 0 50 JHAA CN(c1ccccc1)S(=O)(=O)c1ccc(NC(=S)NC(=O)CCc2ccccc2)cc1 1003864 CDQPVUZFSYQMPD-UHFFFAOYSA-N 453.589 3.958 0 50 JHAA CCNC(=O)c1c(NC(=O)[C@@H](C(C)C)N2C(=O)c3ccccc3C2=O)sc2c1CCCC2 1131392 KOTFRYPFBKCRGJ-LJQANCHMSA-N 453.564 3.636 0 50 JHAA O=C(COc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1)NCc1ccc2c(c1)OCO2 2879225 BGGXWXDKADTHQO-UHFFFAOYSA-N 474.922 3.565 0 50 JHAA COc1ccc(CC(=O)N[C@@H](C)c2nnc(SCC(=O)Nc3nc4ccccc4s3)n2C)cc1 2881440 QEQFCULEKMKUTI-AWEZNQCLSA-N 496.618 3.584 0 50 JHAA O=C(Nc1cccc(Nc2ncc(Br)c(NCCc3c[nH]cn3)n2)c1)N1CCCC1 3820559 DMMILYKXNCVKOJ-UHFFFAOYSA-N 471.363 3.988 0 50 JHAA biogenic,in-vitro CCOc1ccccc1N(CC(=O)Nc1ccccc1C(=O)O)S(=O)(=O)c1ccccc1 6161669 VWGHWAPEOKXAEH-UHFFFAOYSA-N 454.504 3.618 0 50 JHAA Cn1c(=O)c2c(nc3n(CCC45CC6CC(CC(C6)C4)C5)c(-c4ccccc4)cn23)n(C)c1=O 8846415 MYLYKJABTGPXMA-UHFFFAOYSA-N 457.578 3.960 0 50 JHAA CC(C)Oc1ccc(CN2CCc3nnc([C@@H](C)NC(=O)CCc4ccccc4)n3CC2)cc1 11813885 MVCXSUQYTAQZDZ-OAQYLSRUSA-N 461.610 3.934 0 50 JHAA COCc1ccc(C(=O)N[C@H](CC(C)C)c2nnc3n2CCN(Cc2ccc(OC)cc2)CC3)o1 12190173 SDWJKRFMLLRKJX-JOCHJYFZSA-N 481.597 3.602 0 50 JHAA Cn1c(=O)c2c(-c3ccc(Br)cc3)n3c(c2n(C)c1=O)[C@H](c1cccs1)OCC3 12427978 RCGFEFQEBBEBDT-IBGZPJMESA-N 472.364 3.649 0 50 JHAA COCCCN1C(=O)N(Cc2ccccc2)C(=O)C12CCN([C@H](C)Cc1ccc(O)c(OC)c1)CC2 14530582 VQUNKHIZSXAYLE-OAQYLSRUSA-N 495.620 3.667 0 50 JHAA CCOC(=O)N1CCN(C(=O)[C@H]2CC23CCN(Cc2ccccc2-c2ccco2)CC3)CC1 14953220 MTGHEGNGVRGOAM-JOCHJYFZSA-N 451.567 3.849 0 50 JHAA COCCN1C(=O)N[C@@](Cc2cccc(OC)c2)(C2CCN(Cc3ccc(Cl)cc3)CC2)C1=O 15001408 FMVYXTOWAQLSGW-SANMLTNESA-N 486.012 3.740 0 50 JHAA CCN(Cc1ccncc1)C(=O)c1cnn(-c2nccc(-c3cc(OC)ccc3OC)n2)c1C 15008261 YHDCMUQVNNTGCA-UHFFFAOYSA-N 458.522 3.712 0 50 JHAA COCC(=O)Nc1cc(C(=O)N[C@@H](C)Cc2cncs2)c2c(c1)ncn2CCc1ccccc1 20149268 XXNYYYOQUHKGFQ-KRWDZBQOSA-N 477.590 3.681 0 50 JHAA CCc1c(C)sc(NC(=S)NNS(=O)(=O)c2ccc(C(C)(C)C)cc2)c1C(=O)OC 20191509 HMQAWAJRCWVFMW-UHFFFAOYSA-N 469.654 3.883 0 50 JHAA CC(C)(CNC(=O)c1cnn(-c2ncc3c(n2)-c2ccccc2CCC3)c1C1CC1)N1CCOCC1 20514341 LUTCJNPYLFNJMW-UHFFFAOYSA-N 486.620 3.536 0 50 JHAA COc1ccc(N2C(=O)c3cccc(N4CCC[C@H](C(=O)N5CCC[C@H](C)C5)C4)c3C2=O)cc1OC 39461021 NCMJWADUPROKBE-OALUTQOASA-N 491.588 3.979 0 50 JHAA CC(C)(C)OC(=O)N1CCC(C(=O)N[C@@H]2CCCN(c3cc(-c4ccccc4)n[nH]3)C2)CC1 169753343 VUDYIZLTXWXLQM-HXUWFJFHSA-N 453.587 3.809 0 50 JHAA CCOc1cc(C(=O)O)cc(I)c1OS(=O)(=O)c1ccc(Cl)cc1 227174072 ZHQIZNBCEMDESC-UHFFFAOYSA-N 482.679 3.809 0 50 JHAA O=C(CC[C@@H]1NC(=O)c2ccccc2NC1=O)NC[C@H](c1ccccc1)c1c[nH]c2ccccc12 253410228 NADMPAFNMBXORS-BWKNWUBXSA-N 466.541 3.947 0 50 JHAA biogenic Cc1cc(S(=O)(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)c(C)cc1Br 1857529935 ZDNSSGXCUGZNFD-UHFFFAOYSA-N 450.358 3.665 0 50 JHAA O=C(c1cnn2ccccc12)N1CCCC(=O)N2CCCC[C@@H]2CCc2cccc(c2)OCC1 1857706850 SVCBZPSCRLQQBG-JOCHJYFZSA-N 460.578 3.963 0 50 JHAA CCC(=O)N1CCc2ccc(S(=O)(=O)Nc3cccnc3Nc3ccc(OC)cc3)cc21 1875354912 SVAOXYUGCPXDMD-UHFFFAOYSA-N 452.536 3.934 0 50 JHAA Cc1ccc(C2=NO[C@@H](CNC(=O)c3ccccc3Cn3cc([C@H](O)c4ccc(C)cc4)nn3)C2)cc1 2325852343 AKQKXKSWMCCVMK-UFHPHHKVSA-N 495.583 3.948 0 50 JHAA COc1ccc(OC)c(N(CC(=O)NCCc2ccccc2)S(=O)(=O)c2ccc(C)cc2)c1 2072330 PQFHVXVUDWCNLE-UHFFFAOYSA-N 468.575 3.566 0 50 JHAA Cc1nc2sc3c(c2c(=O)n1NC(=O)Cn1nc(C(F)(F)F)cc1C1CC1)CC[C@@H](C)C3 2779018 HQNMXUSVYNHOKS-SNVBAGLBSA-N 465.501 3.754 0 50 JHAA O=C(Nc1c(F)cccc1F)C1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1 2836798 JWVWIUDINCQXSG-UHFFFAOYSA-N 459.312 3.767 0 50 JHAA CCOc1ccccc1N1CCN(C(=O)C2CCN(Cc3ccc(OC)c(OC)c3)CC2)CC1 9113823 WYYXZHIZLBZVCE-UHFFFAOYSA-N 467.610 3.663 0 50 JHAA CCOC(=O)C1CCN(Cc2ccc3c(NC(=O)c4ccco4)c(C(=O)OC)sc3n2)CC1 11782469 PUAXQVJWLAVNIR-UHFFFAOYSA-N 471.535 3.703 0 50 JHAA O=C(NCc1ccccn1)c1nn(CCc2ccccc2)c2c1CN(C(=O)[C@@H]1CC=CCC1)CC2 14749204 LPFOIBJWLVTYNJ-JOCHJYFZSA-N 469.589 3.692 0 50 JHAA CCOC(=O)N1CCN(Cc2ccc(OC[C@H]3CCCN(C(=O)c4csc(C)n4)C3)cc2)CC1 14992217 KGOMYJKDNNSGTP-NRFANRHFSA-N 486.638 3.657 0 50 JHAA CC(C)CN1C[C@H](NC2C3CC4CC(C3)CC2C4)C[C@H]1C(=O)NCCc1ccc2c(c1)OCO2 19812133 BMILPVGFEJOBOU-SKVAGBEKSA-N 467.654 3.587 0 50 JHAA C[C@@H](C(=O)NCCN1Cc2ccccc2O[C@H](c2ccccc2F)C1)c1n[nH]c(=O)c2ccccc12 19866606 IEQAWYCHGBSWSI-CJAUYULYSA-N 486.547 3.918 0 50 JHAA COCCN(Cc1cc2cc(OC)c(OC)cc2nc1N1CCOCC1)C(=O)C1CCCCC1 20109616 FLIGNPCYHLOFSY-UHFFFAOYSA-N 471.598 3.644 0 50 JHAA COC(=O)[C@@H]1C[C@@H](NC(=O)c2cc(C3CC3)nc3ccccc23)CN1Cc1ccccc1OC 55281554 GLXUETYNIRIRGY-DVECYGJZSA-N 459.546 3.667 0 50 JHAA CCCOc1ccc(N2C(=O)C[C@@H](N3CCC(O)(c4ccc(Br)cc4)CC3)C2=O)cc1 95393728 BQNZCWOUXYITEC-OAQYLSRUSA-N 487.394 3.853 0 50 JHAA COc1ccccc1N1C(=O)[C@@H]2[C@H](C)N[C@@]3(C(=O)N(C/C=C\c4ccccc4)c4ccccc43)[C@H]2C1=O 247955916 MBDBZKCQRBCWCM-ZUBOHXHXSA-N 493.563 3.748 0 50 JHAA CCOC(=O)c1cnc(O)c([C@@H](CC(=O)NCCc2ccc(OC)cc2)c2ccc(OC)cc2)c1O 253496438 AIKMOGKGAXECNU-NRFANRHFSA-N 494.544 3.568 0 50 JHAA CSCC[C@H](NC(=O)CC1(c2oc(C)cc(=O)c2O)CCSCC1)c1nc(C(C)C)no1 1776111953 ZJCQLJINATVTSY-HNNXBMFYSA-N 481.640 3.926 0 50 JHAA O=C(c1nn2c(c1Br)N[C@H](c1ccccc1)C[C@@H]2C(F)(F)F)N1CCOCC1 1214862 QRWGMXFAQDFDSY-QWHCGFSZSA-N 459.266 3.778 0 50 JHAA Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc3c(c2)OCCO3)Cc2cccc(C)c2)cc1 2833298 KLYPOYBETSPRQS-UHFFFAOYSA-N 466.559 3.904 0 50 JHAA CCN1CCC[C@@H](CN(C)C(=O)c2cc(NC(=O)COC)cc3ncn(CCc4ccccc4)c23)C1 11790514 QDWBIWAGSGGHMP-QFIPXVFZSA-N 491.636 3.668 0 50 JHAA COc1cccc(CO[C@H]2CN(Cc3ccc(NC(C)=O)s3)CC(=O)N(Cc3ccccn3)C2)c1 14543098 WXHRMCAVLFQBER-QHCPKHFHSA-N 494.617 3.540 0 50 JHAA CCOC(=O)c1nn(CCc2scnc2C)c2c1CN(Cc1cnn(-c3ccccc3)c1)CC2 14743231 LPQQAJCGELOMDT-UHFFFAOYSA-N 476.606 3.811 0 50 JHAA Cc1ccc(-c2nn(C)c(=O)c3c2CCCC3)cc1S(=O)(=O)NCCc1c[nH]c2ccccc12 35373547 RDXTVJQMHKKQNN-UHFFFAOYSA-N 476.602 3.637 0 50 JHAA COc1ccc(CCNC(=O)C[C@@H](c2ccc(OC)c(OC)c2OC)c2c(O)cc(C)oc2=O)cc1 253407933 KHKDFNLADHLTGY-FQEVSTJZSA-N 497.544 3.569 0 50 JHAA biogenic CCc1[nH]nc(C(=O)NC[C@H](NC(=O)c2c(F)cccc2OC)C2CCCCC2)c1Cl 1875322561 WTWAXMSQRRGEBY-INIZCTEOSA-N 450.942 3.882 0 50 JHAA COc1ccc(NC(=O)CN(c2ccc(Cl)c(C(F)(F)F)c2)S(C)(=O)=O)c(OC)c1 821365 YOEQYDMZEQBSNV-UHFFFAOYSA-N 466.865 3.781 0 50 JHAA CSc1cccc(NC(=O)CSc2nnc(CNC(=O)c3ccc(Cl)cc3)n2C)c1 1110981 JIKFUTBZXDIJBM-UHFFFAOYSA-N 462.000 3.851 0 50 JHAA COc1cc(CNc2ccc3[nH]c(=O)[nH]c3c2)cc(Br)c1OCC(=O)NC(C)(C)C 8670765 WYRKVZKORPWADG-UHFFFAOYSA-N 477.359 3.533 0 50 JHAA COCCSc1ncc(-c2cccc(F)c2)c(C2CCN(C(=O)c3ccc[n+]([O-])c3)CC2)n1 11815243 FWGBAOPEGZOQJV-UHFFFAOYSA-N 468.554 3.674 0 50 JHAA CCCc1cc(CN(C)C(=O)c2cc(NC(=O)COC)cc3ncn(Cc4ccc(F)cc4)c23)n[nH]1 12151370 XQGIRPJEGRVTLY-UHFFFAOYSA-N 492.555 3.756 0 50 JHAA COc1ccc(CCNC(=O)CSc2nnc(NC(=O)c3ccc(Cl)cc3)s2)cc1OC 12180400 POTRJPWZWYDLKF-UHFFFAOYSA-N 493.010 3.912 0 50 JHAA COC(=O)c1c(S(=O)(=O)NCCc2ccccc2F)sc2c1CCN(C(=O)CCC(C)C)C2 12190184 IBFIXFLOOFSJDR-UHFFFAOYSA-N 496.626 3.516 0 50 JHAA COc1ccccc1/C=C/CN1CCc2nnc([C@@H](C)NC(=O)CCc3ccccc3)n2CC1 12245070 XXEWGWZQXQRBLC-NBILRRPASA-N 459.594 3.668 0 50 JHAA CC(C)(C)NC(=O)c1cn(C2CCCCC2)cc(C(=O)N2CCN(c3ccccc3)CC2)c1=O 12451952 OKNFHUCXCYTQJU-UHFFFAOYSA-N 464.610 3.844 0 50 JHAA CCn1ncc(-c2ccnc3c(C(=O)N4c5cc(C)nn5[C@H](C(F)(F)F)C[C@H]4C)cnn23)c1C 13644747 MDIJLCTXLIHOKW-ACJLOTCBSA-N 472.475 3.968 0 50 JHAA Cc1oc(-c2cccc(NC(=O)[C@@H]3CCCN(C)C3)c2)nc1CNC(=O)c1ccc2c(c1)OCO2 14999696 URGGBUBDTQLXAY-LJQANCHMSA-N 476.533 3.589 0 50 JHAA Cc1nn(C)cc1CN[C@H]1CCc2c(sc3ncn(CCc4cccc(F)c4)c(=O)c23)C1 19938982 RBNYMBYWINGPCG-IBGZPJMESA-N 451.571 3.529 0 50 JHAA CCn1c(SCC(=O)Nc2cc(C(=O)OC)ccc2C(=O)OC)nnc1-c1csc(C)c1C 20214353 QWKHXKFUJMRTGW-UHFFFAOYSA-N 488.591 3.947 0 50 JHAA Cc1ccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@H]5[C@H](C)C=CC[C@H]5C4=O)cc3)CC2=O)cc1 226404973 UOVSSRSFXGIFHG-VQWXRNEISA-N 458.514 3.655 0 50 JHAA COc1cc(Cl)c(C)cc1N1C(=O)[C@@H]2[C@@H]3CCCN3[C@]3(C(=O)Nc4c3ccc(C)c4C)[C@@H]2C1=O 230200537 YWKFYZTUKJPRKV-LIYOMKHYSA-N 479.964 3.705 0 50 JHAA COc1ccc2cc1OCCCCN(Cc1c(C)noc1C)CC(=O)NC[C@H]1C[C@H]2N2CCC[C@@H]12 1772714317 LBDIEEWHQNSMGO-YFNKSVMNSA-N 482.625 3.616 0 50 JHAA CCOc1ccc(CCNC(=O)CSc2nnnn2-c2c(C)cc(C)cc2C)cc1OCC 970317 QJNTWYSJHUHOQG-UHFFFAOYSA-N 469.611 3.836 0 50 JHAA CCOc1ccc(N(CC(=O)Nc2ccccc2C(=O)OC)S(=O)(=O)c2ccc(F)cc2)cc1 1049390 WXHGTNGRUISNKE-UHFFFAOYSA-N 486.521 3.845 0 50 JHAA COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(NC(C)=O)cc2)c2ccc(C)cc2)cc1OC 1127077 USWVUCMBCZTOHR-UHFFFAOYSA-N 497.573 3.805 0 50 JHAA CCOC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)sc(C(C)=O)c1C 2304044 DDYVNJXBHYJCAZ-UHFFFAOYSA-N 478.592 3.863 0 50 JHAA CCOC(=O)CN1C(=O)S/C(=C/c2ccc(OCC(=O)Nc3ccc(C)cc3)c(OC)c2)C1=O 9258968 VXTIGRBZJZMQLU-UDWIEESQSA-N 484.530 3.621 0 50 JHAA Cc1cccc(Nc2ccc(N3CCN(S(=O)(=O)c4ccc5ccccc5c4)CC3)nn2)n1 11697279 LPDBXZKKZBKYMK-UHFFFAOYSA-N 460.563 3.588 0 50 JHAA O=C([C@H]1CC12CCN(Cc1cccc3c1OCO3)CC2)N1CCN(C/C=C/c2ccccc2)CC1 11870251 GTEKXJAFMKPYDY-JLEGMICCSA-N 473.617 3.875 0 50 JHAA CC[C@]1(C2CCN(C(=O)c3ccccc3Cl)CC2)NC(=O)N(CCc2scnc2C)C1=O 11975950 MRGIRSFYOKJLAG-HSZRJFAPSA-N 475.014 3.900 0 50 JHAA CC[C@H](NC(=O)c1cn(CCOC)cc(C(=O)NCCCc2ccccc2)c1=O)c1cccs1 12165371 JTOFJMYVFLHKKY-QFIPXVFZSA-N 481.618 3.800 0 50 JHAA CCOC(=O)N1CCN(C(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccc(C)c(C)c3)c2)CC1 14155316 GWKWKJNEVNDLHZ-UHFFFAOYSA-N 479.986 3.672 0 50 JHAA COc1ccc(C[C@@]2(CCC(=O)N[C@H](C)Cn3ccc4ccccc43)CCC(=O)N2)c(F)c1 14883862 OZRPKPSMXIYYBK-WXTAPIANSA-N 451.542 3.965 0 50 JHAA CC(=O)C1(c2ccccc2)CCN(C(=O)[C@H]2CCC(=O)N(CCc3cccc(F)c3)C2)CC1 14974331 VQGVDSJADNOPFI-QFIPXVFZSA-N 450.554 3.756 0 50 JHAA CCNC(=O)c1cn(Cc2ccccc2)cc(C(=O)N2CCC(Cc3ccccc3)CC2)c1=O 14991877 QIWOBJKTEGYRLW-UHFFFAOYSA-N 457.574 3.741 0 50 JHAA CN1CCN([C@@H]2CCN(Cc3ccccc3)C[C@@H]2CCC(=O)Nc2cccc(N(C)C)c2)CC1 19757487 QMRLAQBUPGXSLV-RPLLCQBOSA-N 463.670 3.609 0 50 JHAA O=C1C[C@@H](C(=O)N2CCC3(CC2)C[C@H]3C(=O)N2CCN(C/C=C/c3ccccc3)CC2)c2ccccc21 20149165 KTTZMLDFGDDCMO-FCTFBEISSA-N 497.639 3.843 0 50 JHAA CC(C)(C)NC(=O)c1cn(C2CCCCC2)cc(C(=O)N2CCN(Cc3cccc(F)c3)CC2)c1=O 20254623 UATJBOZNNHEZDD-UHFFFAOYSA-N 496.627 3.979 0 50 JHAA CC(C)N1C[C@@H](NC/C(Cl)=C/c2ccccc2)C[C@H]1C(=O)NCCc1ccc2c(c1)OCO2 23339141 OXLVHKATHGWHFA-TWBZRKLBSA-N 470.013 3.795 0 50 JHAA O=C1[C@@H]2CC=CC[C@H]2C(=O)N1c1cccc(OS(=O)(=O)c2ccc(Br)cc2)c1 101082908 PZCFGOQVLSPAAZ-QZTJIDSGSA-N 462.321 3.672 0 50 JHAA COc1ccc2c(c1OC)C(=O)O[C@@H]2CC(=O)Nc1ccc(N2CCCCC2)c(C(=O)O)c1 218186431 VHTQXEBTXGUGPW-LJQANCHMSA-N 454.479 3.633 0 50 JHAA CN1CCN(C(=O)C(C)(C)c2ccc(C(=O)Nc3cn4cc(-c5ccncc5)ccc4n3)cc2)CC1 1535631954 IEFFSHLHNYVSEF-UHFFFAOYSA-N 482.588 3.700 0 50 JHAA O=C(NC[C@H]1CCCN(C(=O)NCc2cccc(NC(=O)[C@H]3CCCO3)c2)C1)Nc1cccc(F)c1 1875342398 PKTMXGQLSJBVFF-AUSIDOKSSA-N 497.571 3.687 0 50 JHAA COc1ccc(NC(=O)[C@H]2CCCN2C(=O)[C@@H](n2cc(CN3CCC(C)CC3)nn2)C(C)(C)C)cc1 1875362605 MLKFFMXIEQAFRV-DNQXCXABSA-N 496.656 3.736 0 50 JHAA O=C(CSc1oc(-c2ccccc2)nc1S(=O)(=O)c1ccccc1)NC[C@@H]1CCCO1 1063661 ZBDDGLQJTTWTRE-KRWDZBQOSA-N 458.561 3.562 0 50 JHAA COC(=O)c1cccc(NC(=O)CN(c2ccccc2)S(=O)(=O)c2ccc(F)cc2)c1C 1077525 DCUZSJZNDIBMTL-UHFFFAOYSA-N 456.495 3.755 0 50 JHAA Cc1cc(NC(=O)C[C@@H]2C(=O)N(c3ccccc3)C(=S)N2CCc2ccc(F)cc2)no1 1443884 IWJTZDHDNYVXAT-LJQANCHMSA-N 452.511 3.696 0 50 JHAA COc1ccc(S(=O)(=O)N(CC(=O)Nc2c(F)cccc2F)c2ccc(F)cc2)cc1OC 2853521 HRKYRRCPUVYDCQ-UHFFFAOYSA-N 480.464 3.955 0 50 JHAA COc1ccc(CCNC(=O)CN(CCc2ccccc2)S(=O)(=O)c2ccc(C)cc2)cc1 2904033 RTBWKWHNEZQXGK-UHFFFAOYSA-N 466.603 3.596 0 50 JHAA biogenic CCC(=O)N(C)[C@@H](Cc1ccc(F)cc1F)C1CCN(C(=O)CCn2nc(C)cc2C)CC1 11964958 GSQXCBCOXZIMOV-QHCPKHFHSA-N 460.569 3.887 0 50 JHAA CC(=O)N1CCN(Cc2ccc3c(c2)CN(Cc2cnc(-c4ccccc4)s2)CCO3)CC1 12028378 QNUPIKXZNBMNBB-UHFFFAOYSA-N 462.619 3.869 0 50 JHAA COc1cccc(-n2c(CNC(=O)Cc3cccc(C(F)(F)F)c3)nnc2SCCN(C)C)c1 12149859 PMIOXZBREOUJOC-UHFFFAOYSA-N 493.555 3.807 0 50 JHAA C[C@]1(C2CCN(Cc3cccn3-c3ccccn3)CC2)NC(=O)N(Cc2ccc(F)cc2)C1=O 12217808 HFFVZTUUSNYQLS-AREMUKBSSA-N 461.541 3.734 0 50 JHAA Cc1ccc(C[C@]2(CCC(=O)N3CCN(Cc4cccc(Cl)c4)CC3)CCC(=O)N2)cc1 14963521 QUVZINSPGDNKIS-AREMUKBSSA-N 454.014 3.964 0 50 JHAA CCc1c(C(=O)N2CCN(C/C=C/c3ccccc3)CC2)c(=O)cc(C)n1C[C@H]1CCCN1CC 14980897 ANZZDVXGJIWBDQ-RDSFPOOSSA-N 476.665 3.675 0 50 JHAA COC(=O)c1c(OCCc2ccsc2)cc(=O)n2c1CCN(Cc1ccc(C)c(C)c1)CC2 19835608 VPEOZBMOYUMFOH-UHFFFAOYSA-N 466.603 3.993 0 50 JHAA COC(=O)C1=C(C)N=c2s/c(=C\C=C\c3ccccc3)c(=O)n2[C@H]1c1ccccc1OC(C)C 22289096 HAXIPYLHLIGYLM-FFFTXVANSA-N 474.582 3.861 0 50 JHAA Cc1ccc([C@H](C)CCN2CCc3c(c(C(=O)N[C@H](C)c4ccccc4)nn3CCO)C2)o1 104368098 TYVDSMLCWJRTCC-UYAOXDASSA-N 450.583 3.820 0 50 JHAA O=C(NCc1ccccc1)[C@@H](c1ccccc1)N1CCN(S(=O)(=O)c2cccc(Cl)c2)CC1 225491636 OFTNZGCNZHXQFC-XMMPIXPASA-N 484.021 3.704 0 50 JHAA COc1ccc2cc1Oc1cc(ccc1O)CCC(=O)N[C@@H]1CN(C(=O)Cc3csc(C)n3)C[C@@H]21 1875242551 UAFMDMNAXQQTRY-VQTJNVASSA-N 493.585 3.558 0 50 JHAA Cc1cn2nnc(C(=O)Nc3ccc(-c4nc5cc(Br)ccc5[nH]4)cc3)c2c(O)n1 1875351441 WCWUIKOPNISWKT-UHFFFAOYSA-N 464.283 3.696 0 50 JHAA COc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2)cc1OC 659846 PERMEEJRRBRDAC-UHFFFAOYSA-N 482.967 3.959 0 50 JHAA CC1(C)C[C@H](n2c(SCC(N)=O)nc3c(c2=O)C2(CCCC2)Cc2ccccc2-3)CCO1 857343 NFYFMGCKBREUMD-QGZVFWFLSA-N 453.608 3.986 0 50 JHAA O=C(Nc1nnc(CCS(=O)(=O)c2ccc(Br)cc2)s1)c1ccccc1 866165 NEEDENYRLCBGNA-UHFFFAOYSA-N 452.355 3.569 0 50 JHAA CCOc1ccc(CSc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccccc2F)cc1OCC 1074338 OBWBCBGTFXNZNM-UHFFFAOYSA-N 498.580 3.711 0 50 JHAA CC(=O)c1cccc(NC(=O)COc2ccc(S(=O)(=O)N[C@@H](C)c3ccccc3)cc2)c1 1141540 CBQSHBMKXNKYJW-KRWDZBQOSA-N 452.532 3.946 0 50 JHAA CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3ccc(C)c(C)c3)cc2)cc1 1154861 ONOLDSXITDJEIO-UHFFFAOYSA-N 473.576 3.863 0 50 JHAA O=C(C[C@@]1(O)C(=O)N(CCc2ccccc2)c2ccc(Br)cc21)c1cccnc1 3105140 WQPFUQIIVDKZNI-QHCPKHFHSA-N 451.320 3.894 0 50 JHAA Cc1ccccc1C[C@@]1(C2CCN(C(=O)C3=CCCCC3)CC2)NC(=O)N(CCCN(C)C)C1=O 11872068 IPTBSPHNEWADGK-NDEPHWFRSA-N 480.653 3.519 0 50 JHAA CCN1C(=O)C[C@@](CC(=O)N(C)Cc2ccc3nccnc3c2)(c2cccc(C(F)(F)F)c2)C1=O 12279458 LFXUZECYSVWPTE-DEOSSOPVSA-N 484.478 3.714 0 50 JHAA Cc1ccc(C(=O)COC(=O)CN2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)cc1C 13845402 NZXHLYVVIGKZAK-SALAOISXSA-N 479.532 3.922 0 50 JHAA COCCN1C(=O)N(Cc2cccc(OC)c2)C(=O)C12CCN(Cc1cccc(Cl)c1)CC2 14538180 FKIBUGQHSYMPSI-UHFFFAOYSA-N 471.985 3.794 0 50 JHAA Cc1ccccc1NC(=O)[C@@H]1C(=O)C[C@](C)(O)[C@H](C(=O)Nc2ccccc2C)[C@@H]1c1cn(C)nc1C 17143463 RPURMIQNMRGKHW-BCCVMWATSA-N 488.588 3.663 0 50 JHAA CC(=O)N1CCN([C@@H]2c3cccc4cccc(c34)[C@H]2NS(=O)(=O)c2ccc(Cl)cc2)CC1 19811040 XIDNPQUXDMYGQB-DNQXCXABSA-N 469.994 3.732 0 50 JHAA O=c1nc(O)c2cc(-c3nc(-c4ccc(Cn5cnc6ccccc65)cc4)no3)cnc2n1C1CC1 904473119 PKLMBMAXXMCODF-UHFFFAOYSA-N 477.484 3.947 0 50 JHAA Cc1ccc(C2=NN(C(=O)COC(=O)c3nnc(O)c4ccccc34)[C@H](c3cccs3)C2)o1 952961846 OTYASCNVNZWALG-KRWDZBQOSA-N 462.487 3.833 0 50 JHAA Nc1c(-c2noc(CCNC(=O)Nc3ccc(Br)cc3)n2)cnn1-c1ccc(F)cc1 1875351804 JSEARLOLJXQTQS-UHFFFAOYSA-N 486.305 3.770 0 50 JHAA Cc1nn(C)c(C)c1CNC(=O)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@H](c1ccc3c(c1)OCO3)N2 659141 AQLFWYXGJNONNJ-DNVCBOLYSA-N 476.459 3.552 0 50 JHAA CCOC(=O)c1ccc(NC(=O)COc2cc(Br)c(C=O)cc2OCC)cc1 684533 QXYWVIOFKVCCOS-UHFFFAOYSA-N 450.285 3.855 0 50 JHAA CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1cc(Cl)c(OCC(=O)O)c(OCC)c1 689016 ORCUSIWZGBJVJJ-UHFFFAOYSA-N 481.929 3.563 0 50 JHAA Cc1c(NC(=O)c2ccc(CN(c3ccccc3)S(C)(=O)=O)cc2)c(=O)n(-c2ccccc2)n1C 839630 CHJHWUXTOQNEMM-UHFFFAOYSA-N 490.585 3.703 0 50 JHAA CS(=O)(=O)N(Cc1ccccc1)c1ccc(C(=O)N2CCN(c3ccccc3F)CC2)cc1 916562 KUDUEUCBXNVRNG-UHFFFAOYSA-N 467.566 3.754 0 50 JHAA COc1ccccc1CNC(=O)COc1ccc(S(=O)(=O)NC2CCCCC2)cc1Cl 1079683 JTZQIRYJAHPALE-UHFFFAOYSA-N 466.987 3.655 0 50 JHAA COC(=O)c1ccccc1NC(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(C)cc1 1215098 QPNZHAGZBINKTA-UHFFFAOYSA-N 452.532 3.924 0 50 JHAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(Br)c3)c(=O)n2[C@H]1c1ccc(C)cc1 2058993 ILSGLXKWCPTPAM-FNGUVFISSA-N 497.414 3.869 0 50 JHAA O=C(O)[C@@H](C(=O)Oc1ccccc1)[C@H](C(=O)Nc1ccc(Cl)cc1)C(=O)Oc1ccccc1 3109890 VWCJRAYBGYWONK-UXHICEINSA-N 467.861 3.807 0 50 JHAA COc1ccc(/C=C/C(=O)N2CCc3c(cnc(C)c3CNC(=O)c3cccs3)C2)cc1OC 11786253 IZDAUAYSSPALKV-VQHVLOKHSA-N 477.586 3.997 0 50 JHAA CCCN(CC1CC1)C(=O)c1ccc(-c2cc(OC)ccc2OC)nc1N1CCN(C)CC1 11964843 MAZQUBSBOKJDPG-UHFFFAOYSA-N 452.599 3.780 0 50 JHAA COc1cc(=O)n2c(c1C(=O)N(C)[C@H](C)c1ccco1)CCN(C(=O)C1(C)CCCCC1)CC2 12022233 UZNBWQSDPMCVQC-GOSISDBHSA-N 469.582 3.638 0 50 JHAA C[C@]1(C2CCN(Cc3ccc4cccnc4c3)CC2)NC(=O)N(C2Cc3ccccc3C2)C1=O 12164843 PFVBUHPELJCORD-MUUNZHRXSA-N 454.574 3.925 0 50 JHAA CCC[C@]1(C2CCN(Cc3cc4ccccc4[nH]3)CC2)NC(=O)N(CC[C@H]2CCCN2C)C1=O 12190801 KRMAJSRADMGBPZ-YIXXDRMTSA-N 465.642 3.955 0 50 JHAA O=C(O)CCCCCC[C@H]1C(=O)N(Cc2ccccc2)C(=O)N1NC[C@H](O)C1CCCCC1 13884900 YZJVWSKJHGEIBL-VXKWHMMOSA-N 459.587 3.690 0 50 JHAA in-vitro COCCN1C(=O)N(Cc2cccc3ccccc23)C(=O)C12CCN([C@@H]1CCSC1)CC2 14749935 PYPVDOPRGNNNFE-OAQYLSRUSA-N 453.608 3.591 0 50 JHAA COc1cccc(CO[C@@H]2CN(Cc3cnn(-c4ccccc4)c3)CC(=O)N(Cc3ccccn3)C2)c1 14750003 MGMLQERCYHCCEY-MUUNZHRXSA-N 497.599 3.706 0 50 JHAA Cc1ccc([C@@H]2Cn3cnc(C(=O)N4CCC(C(=O)NCCc5ccccc5)CC4)c3CO2)cc1 169758937 IHGHJFPHNAMSKB-VWLOTQADSA-N 472.589 3.674 0 50 JHAA COCCN(C[C@H]1CCCN2CCCC[C@@H]12)C(=O)Cc1c(-c2ccc(OC)cc2)n[nH]c1C 409414885 XTWNYNZIWYUDAC-QPPBQGQZSA-N 454.615 3.676 0 50 JHAA O=C(c1nnc2n1CCCCC2)N1CCCC(=O)N2CCCC[C@@H]2CCc2cccc(c2)OCC1 1857699708 WGDFBUILVZPZQB-JOCHJYFZSA-N 479.625 3.633 0 50 JHAA Cc1cccc2c1OC[C@@H](NC(=O)NCC[C@H]1CN(c3ncnc4n[nH]cc34)c3ccccc31)C2 1875287896 FLAHOHWBQTUFBO-OALUTQOASA-N 469.549 3.590 0 50 JHAA O=C(NC[C@H]1CCCCN1)c1sccc1S(=O)(=O)N1CCc2ccccc2[C@H]1c1ccccc1 1875304963 AOQIIJGPAXGKCN-ZJSXRUAMSA-N 495.670 3.956 0 50 JHAA COC(=O)c1c(N2CCC([C@@H]3CCCN(C(=O)[C@@H]4CCC[C@H]4C)C3)CC2)nnc2c1CCC2 1875336730 LTHWBTZCECTXNQ-MISYRCLQSA-N 454.615 3.643 0 50 JHAA O=S(=O)(N=c1nc(-c2ccc(C(F)(F)F)cc2)s[nH]1)c1cncc(C(F)(F)F)c1 1875358391 UTMPSPUFMNTBII-UHFFFAOYSA-N 454.377 3.860 0 50 JHAA O=C(Cc1csc(-c2ccsc2)n1)N1CCN(Cc2nc(-c3ccccc3)no2)CC1 2325724237 FTZDTQMTRBSNMU-UHFFFAOYSA-N 451.577 3.809 0 50 JHAA Cc1ccc(=Nc2cccc(C(=O)Nc3ccc(N4CCN(C)CC4)cc3OC(F)F)c2)[nH]n1 2325792767 LBSNXEWLYOPNCY-UHFFFAOYSA-N 468.508 3.556 0 50 JHAA CC(C)(C)OC(=O)NCC1CN(S(=O)(=O)NC2(Cc3ccc(Cl)cc3Cl)CCC2)C1 2325820262 KMTFYHFADBBDMB-UHFFFAOYSA-N 478.442 3.750 0 50 JHAA COc1ccc(OC)c(NC(=O)CN(c2ccc(Cl)c(C(F)(F)F)c2)S(C)(=O)=O)c1 824395 OQEQBYFGTJDSEE-UHFFFAOYSA-N 466.865 3.781 0 50 JHAA C/C(Cl)=C/Cn1c(SCc2cccc(Br)c2)nc2c1c(=O)[nH]c(=O)n2C 829845 AHYQWOYGQKPIED-POHAHGRESA-N 455.765 3.621 0 50 JHAA biogenic CC(=O)Nc1ccc(NC(=O)CN(c2ccccc2F)S(=O)(=O)c2ccc(C)cc2)cc1 982790 QMJLZLSXMNKQMO-UHFFFAOYSA-N 455.511 3.927 0 50 JHAA Cc1cc(=O)oc2c(I)c(OCC(=O)N3CCc4ccccc43)ccc12 1016567 XCYMXJMNUFTADR-UHFFFAOYSA-N 461.255 3.674 0 50 JHAA O=C(COc1ccc(Br)cc1)N1CCN(C(=O)COc2ccc3ccccc3c2)CC1 1202670 LVOZETXPFNSEEI-UHFFFAOYSA-N 483.362 3.731 0 50 JHAA O=C(N[C@@H](NC(=S)Nc1nc[nH]n1)C(Cl)(Cl)Cl)C(c1ccccc1)c1ccccc1 1232257 ZDCPCCUGGCMACU-INIZCTEOSA-N 483.812 3.736 0 50 JHAA COC(=O)COc1ccc(NC(=O)Cn2nc(-c3ccc(Cl)cc3)c3ccccc3c2=O)cc1 1446416 JWYFKUYOGFUNMS-UHFFFAOYSA-N 477.904 3.907 0 50 JHAA CSCC[C@H](NC(C)=O)C(=O)NCc1nc(-c2cccc(NC(=O)c3ccccc3)c2)oc1C 11974953 XBKYKNJNJHYQSL-NRFANRHFSA-N 480.590 3.776 0 50 JHAA CC(=O)Nc1ccc(CN2CCC3(CC2)C[C@H]3C(=O)N2CCN(Cc3cccs3)CC2)cc1 12097706 LITZGCMZASUJEZ-DEOSSOPVSA-N 466.651 3.653 0 50 JHAA COCCC(=O)Nc1cc(C(=O)N(C)CCn2nc(C)cc2C)cc2nc(-c3ccccc3)n(C)c12 12191469 UJCMDKRKVRJXOF-UHFFFAOYSA-N 488.592 3.801 0 50 JHAA Cc1nc2cc(NS(C)(=O)=O)cc(C(=O)N[C@@H](C)Cc3cccnc3)c2n1Cc1ccccc1 12246126 ICHKCVSOODRAAN-KRWDZBQOSA-N 477.590 3.521 0 50 JHAA CC(C)CNC(=O)c1cn(C(C)C)cc(C(=O)N2CCC(c3nc4ccccc4[nH]3)CC2)c1=O 12246391 JWOHBTJRUUHSAT-UHFFFAOYSA-N 463.582 3.711 0 50 JHAA COCCN1C(=O)N(Cc2ccccc2)C2(CCN(Cc3c[nH]nc3-c3ccc(F)cc3)CC2)C1=O 14746056 JTOYDCGAEMETNO-UHFFFAOYSA-N 491.567 3.661 0 50 JHAA Cc1cc(Cl)ccc1O[C@H](C)C(=O)N1CCC2(CC1)C[C@@H]2C(=O)N1CCN(c2ccccn2)CC1 14953734 JKFMBDVYVZSUHI-IFMALSPDSA-N 497.039 3.788 0 50 JHAA O=C(NCCc1ccccc1)c1cn(C[C@H]2CCCO2)cc(C(=O)NC2CCCCCCC2)c1=O 14982416 NIVQDRACHJFVBR-HSZRJFAPSA-N 479.621 3.843 0 50 JHAA CN1C(=O)C[C@](CC(=O)N(CC2CC2)C[C@@H]2CCCO2)(c2ccc(-c3ccccc3)cc2)C1=O 14993796 ICNBDPGZBDYJIF-CUBQBAPOSA-N 460.574 3.788 0 50 JHAA O=C(NCc1ccco1)c1cn(CCc2ccccn2)cc(C(=O)NC2CCCCCCC2)c1=O 15004943 LRXJJABEXZJNEE-UHFFFAOYSA-N 476.577 3.852 0 50 JHAA O=C(c1cc2c([nH]c1=O)CCCC2)N(Cc1cc2ccc(F)cc2nc1N1CCOCC1)C1CC1 20119110 LTZOIXUXAJKPOD-UHFFFAOYSA-N 476.552 3.582 0 50 JHAA CCn1nc(C(=O)N2CCCCC2)c2c1CC[C@H](N1CCN(C3C4CC5CC(C4)CC3C5)CC1)C2 23353926 IHBPTZQMSNNFJX-FZYFKLIHSA-N 479.713 3.829 0 50 JHAA Cc1ccc(CN2C[C@H](C(=O)N3CCC[C@H](c4nc(-c5cccc(F)c5)no4)C3)CC2=O)cc1 110342376 KGHCPKZWCXAQNK-LEWJYISDSA-N 462.525 3.939 0 50 JHAA Cc1ccc(C)c(C(=O)COC(=O)c2ccc(N3C(=O)[C@H]4[C@H]5C=C[C@@H]([C@H]6C[C@H]65)[C@H]4C3=O)cc2)c1 239203247 SAFRFCRTMLGLLB-QEBGYIRVSA-N 455.510 3.901 0 50 JHAA C[C@H](CCC(=O)O)[C@@H]1CC[C@@H]2[C@@H]3[C@H](C[C@H](OC=O)[C@]12C)[C@@]1(C)CC[C@@H](O)C[C@@H]1C[C@H]3OC=O 257355859 DAKGJCRYZHTYJF-MWGCTQFISA-N 464.599 3.810 0 50 JHAA Cn1cncc1[S@@](C)(=O)=NC(=O)c1ccc(Oc2ccc(F)cc2Br)nc1 1875354967 WBLHQJRLKZZUPG-HHHXNRCGSA-N 453.293 3.806 0 50 JHAA COC(=O)C1=CN(Cc2ccc(F)cc2)C=C(C(=O)OC)C1c1cc(OC)c(OC)c(OC)c1 781140 FWLARKPWDNSLGG-UHFFFAOYSA-N 471.481 3.565 0 50 JHAA biogenic,in-vitro CCOC(=O)[C@H](C)[C@@H]1c2cc(Br)ccc2OC(=O)[C@H]1C(=O)NCc1ccccc1 2840930 YVVFLOCXHXSUQX-UPRAQXHNSA-N 460.324 3.584 0 50 JHAA COc1ccc(OC)c(-c2cc(Cl)c3c(c2)C[C@H](CNC(=O)c2cc4ncccn4n2)O3)c1 20256583 CGCPXJCNHNQSGE-QGZVFWFLSA-N 464.909 3.800 0 50 JHAA COc1cc([C@@H]2[C@@H]3CCCC[C@@]3(O)CCN2CC(=O)NCc2ccccc2)cc(OC)c1OC 2107233 SGGYYSCWAPCMGF-MAFNXUKGSA-N 468.594 3.697 0 50 JHAA biogenic CCn1c(C(=O)OC)c(NC(=O)[C@H]2CCOC2)c2cc(N[C@H]3CCc4ccc(OC)cc4C3)cnc21 14541685 YTUNWJKDBJAEFA-HKUYNNGSSA-N 492.576 3.796 0 50 JHAA COC(=O)c1c(C(=O)OC)c2cc(-c3ccccc3OC)ncn2c1C(=O)c1ccccc1OC 632513 MTFGTUIYDJQXRM-UHFFFAOYSA-N 474.469 3.823 0 50 JHAA COC(=O)c1c(S(=O)(=O)Nc2cc(C)cc(C)c2)sc2c1CCN(C(=O)C1=CCCC1)C2 11785276 VQWXDITWINUGNU-UHFFFAOYSA-N 474.604 3.947 0 50 JHAA CCC[C@@]1(C2CCN(C(=O)Cc3ccc(OC)cc3)CC2)NC(=O)N(CCc2cccs2)C1=O 11788600 AIVQSENDNZCEDL-SANMLTNESA-N 483.634 3.871 0 50 JHAA COc1ccc(CN2C[C@H](OCc3cccnc3)CN(C(=O)CCc3cccs3)CC2=O)cc1 14532211 LAALGESIBVIZPP-QHCPKHFHSA-N 479.602 3.541 0 50 JHAA Cc1nc(CN2C[C@@H](OCc3ccncc3)CN(C(=O)c3cc4ccccc4o3)CC2=O)cs1 14543038 FNBQZQZQEHHXLI-OAQYLSRUSA-N 476.558 3.663 0 50 JHAA CC(C)CN1C[C@@H](C(=O)NCCOc2ccccc2)C[C@@H](C(=O)Nc2ccc3c(c2)CCC3)C1 14733328 DKOKDLQRQKVHJW-BJKOFHAPSA-N 463.622 3.903 0 50 JHAA Cn1nc(C(=O)N2CCc3ccccc3C2)c2c1CC[C@@H](NCc1cnc3ccccc3c1)C2 14749471 WNLHPINTRHNCFG-HSZRJFAPSA-N 451.574 3.814 0 50 JHAA O=C(NC1CCCCC1)c1cn(C2CC2)cc(C(=O)N2CCN(c3cccc(Cl)c3)CC2)c1=O 14969653 BOPHJQZUCLLYLA-UHFFFAOYSA-N 483.012 3.862 0 50 JHAA COc1cc(/C=C2\SC(=N)NC2=O)cc(I)c1OC(=O)c1ccccc1 15769748 VAEYOYXWZNRVQD-ZROIWOOFSA-N 480.283 3.658 0 50 JHAA COc1ccc(OC)c(Nc2nc(-c3ccc(S(=O)(=O)N4CCOCC4)cc3)cs2)c1 16671614 NQYMHVZAXJVION-UHFFFAOYSA-N 461.565 3.592 0 50 JHAA COc1ccc(CN2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)cc1Br 19889946 QGQZFYLFBJFWDH-UHFFFAOYSA-N 459.793 3.618 0 50 JHAA O=C(CN(c1cc(Cl)cc(Cl)c1)S(=O)(=O)c1ccccc1)NCc1cccnc1 1169915 UJAFEDWEDUBNHC-UHFFFAOYSA-N 450.347 3.900 0 50 JHAA COCCCNc1sc(S(=O)(=O)c2ccc(C)cc2)nc1S(=O)(=O)c1ccc(C)cc1 2824036 KTSMXFPMUZXIDD-UHFFFAOYSA-N 480.633 3.874 0 50 JHAA O=C1NCCCC[C@@H]1N(Cc1cccc(OCCc2ccsc2)c1)C(=O)c1cc2ncccn2n1 12002532 RNUJWZIQPOWFRE-QHCPKHFHSA-N 489.601 3.723 0 50 JHAA CCOC(=O)c1c(NC(=O)COC(=O)c2cc(-c3ccccc3)cs2)sc(C(N)=O)c1C 2325716791 VKTBJXFAOMLPFC-UHFFFAOYSA-N 472.544 3.856 0 50 JHAA F[C@@H]1COC[C@@H]1n1cc(-c2nc(C[C@@H]3C[C@H]4CC[C@H]3C4)nn2-c2cccc3ccncc23)nn1 2325840019 MAUPLGGSYXQODI-CRSCNPSYSA-N 459.529 3.962 0 50 JHAA COc1cc(OC)c(S(=O)(=O)NC(=O)c2ccc(SC(F)F)cc2)cc1Br 2325852466 HBLXVKDDMKFBKT-UHFFFAOYSA-N 482.324 3.900 0 50 JHAA CC[C@H](C)[C@@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)Oc1ccc2c3c(c(=O)oc2c1)CCC3 627454 FHTZPDQLIGELRN-QMHKHESXSA-N 469.559 3.889 0 50 JHAA biogenic CC1CCN(S(=O)(=O)c2ccc(NC(=O)c3ccccc3I)cc2)CC1 987064 VFQDGMNROAISLG-UHFFFAOYSA-N 484.359 3.964 0 50 JHAA CC(=O)c1cccc(NC(=O)CN(c2ccc(OCc3ccccc3)cc2)S(C)(=O)=O)c1 2877627 ILANJTOWBZFOSU-UHFFFAOYSA-N 452.532 3.873 0 50 JHAA O=C(Nc1nccs1)c1ccc(N2C(=O)c3ccc(C(=O)Nc4nccs4)cc3C2=O)cc1 2924866 SNPACTDTOFRLRZ-UHFFFAOYSA-N 475.511 3.905 0 50 JHAA C[C@H]1CN(C(=O)c2cn(CCc3ccccn3)cc(C(=O)NC3CCCCCCC3)c2=O)C[C@@H](C)O1 11785826 JIILMPPEFPDJGQ-OYRHEFFESA-N 494.636 3.578 0 50 JHAA CCN1CCC[C@H]1CNC(=O)c1cnn(-c2ncc3c(n2)-c2cc(OC)ccc2CC3)c1C1CC1 12027917 LVXDBXMYGFIZKE-FQEVSTJZSA-N 472.593 3.528 0 50 JHAA CCOc1cc(CN2CCC([C@]3(CC)NC(=O)N(CCc4scnc4C)C3=O)CC2)ccc1O 12042142 WRYAATDNWVQTQX-VWLOTQADSA-N 486.638 3.711 0 50 JHAA C[C@@H](CCN(C)C(=O)C[C@@]1(c2ccccc2)CC(=O)N(CC2CCCCC2)C1=O)N1CCCC1 12186103 BHRIJDUABPJIJE-DWACAAAGSA-N 467.654 3.987 0 50 JHAA Cc1n[nH]c(CC(=O)N2CCC3(CC2)C[C@@H]3C(=O)NCCC(c2ccccc2)c2ccccc2)n1 12190451 CUZWMJCGWNQDRU-XMMPIXPASA-N 471.605 3.623 0 50 JHAA COc1cccc(C(=O)NCCc2nnc(SC[C@H]3CCCO3)n2-c2ccccc2F)c1OC 12242694 PQNBRKAWZVHHEL-MRXNPFEDSA-N 486.569 3.667 0 50 JHAA O=C(c1ccccc1-n1cccn1)N1CCc2c(c(C(=O)N3CCCC3)nn2Cc2ccccc2)C1 14537166 IJOGJYCWICPYOJ-UHFFFAOYSA-N 480.572 3.552 0 50 JHAA COc1ccc(CCN2C(=O)N[C@@](C)(C3CCN(Cc4cnn(-c5ccccc5)c4)CC3)C2=O)cc1 14878644 PYONDPWZZKQWGN-NDEPHWFRSA-N 487.604 3.646 0 50 JHAA COc1cccc(CNC(=O)c2cn(C3CCCC3)cc(C(=O)N3CCCCC3)c2=O)c1OC 14988343 LCYZKJGGZIICAB-UHFFFAOYSA-N 467.566 3.537 0 50 JHAA Cc1ccc(N2C[C@@H](C(=O)Nc3ccc(S(=O)(=O)NCCc4ccccc4)cc3)CC2=O)cc1 16383349 DVERRLPXCJBULJ-NRFANRHFSA-N 477.586 3.508 0 50 JHAA C[C@H](NC(=O)[C@@H]1C[C@H]2CCCC[C@@H]2N1S(=O)(=O)c1ccc2c(c1)OCCO2)c1ccccc1 225326812 XQAUIZGXPYMWKS-TZEULACYSA-N 470.591 3.657 0 50 JHAA COc1cccc([C@H](CNC(=O)c2ccnc3[nH]c(O)nc23)c2c[nH]c3ccccc23)c1OC 2325878692 YOAMNMXNGJIYFO-SFHVURJKSA-N 457.490 3.724 0 50 JHAA Cn1c(=O)c2c(nc(Oc3cccc(C(F)(F)F)c3)n2Cc2ccc(Cl)cc2)n(C)c1=O 1078808 DPGYNTYRFXUJIX-UHFFFAOYSA-N 464.831 3.947 0 50 JHAA CCOC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)CCCCCN1C(=O)c2ccccc2C1=O 3958779 RXSLKOLABQRNSG-HSZRJFAPSA-N 475.545 3.615 0 50 JHAA biogenic COc1ccc(CN2CCC(O)(c3ccc4oc(C(=O)NC[C@@H]5CCCO5)cc4c3)CC2)cc1OC 11782645 DWWZDVYBBVPDKL-QFIPXVFZSA-N 494.588 3.842 0 50 JHAA COC(=O)C1CCN(Cc2ccc3c(c2)CN(C(=O)c2cc(-c4ccsc4)n[nH]2)CCO3)CC1 11789919 AGYCANLHYBOOCQ-UHFFFAOYSA-N 480.590 3.558 0 50 JHAA COc1cccc(CNc2ncnc3sc(C(=O)N4CCC(N5CCC[C@H](O)C5)CC4)c(C)c23)c1 11996110 RXVNJDQJVNIRDM-FQEVSTJZSA-N 495.649 3.682 0 50 JHAA CC1(C)[C@H]2CC=C(CCNC(=O)c3cn(Cc4ccccc4)cc(C(=O)NC4CC4)c3=O)[C@@H]1C2 12040821 DYNDOBCODKFFRN-RDPSFJRHSA-N 459.590 3.901 0 50 JHAA COCc1c(C(=O)N(C)Cc2ccc(OC)c(OC)c2)cnn1-c1nccc(-c2cccs2)n1 12450206 UVRZJNFUTYOIKA-UHFFFAOYSA-N 479.562 3.827 0 50 JHAA CCc1c(C(=O)N2CCC(N3CCCCC3)CC2)c(=O)cc(C)n1Cc1ccc(OC)cc1 12457307 GGTGVOIOQKIYMS-UHFFFAOYSA-N 451.611 3.867 0 50 JHAA COc1ccc(CNC(=O)c2nn(Cc3ccccn3)c3c2CN(Cc2ccc(O)cc2)CC3)cc1 14538497 LPSAXYLYDDRUPW-UHFFFAOYSA-N 483.572 3.529 0 50 JHAA O=C(NCc1cccs1)[C@H]1C[C@@H](C(=O)Nc2ccc(F)cc2)CN(Cc2ccncc2)C1 14743578 XISCTMKRVMOPLP-RBUKOAKNSA-N 452.555 3.675 0 50 JHAA O=C(CCC1CCCCC1)N1CCN(c2cccc3c2C(=O)N(Cc2cccnc2)C3=O)CC1 14880128 LKBZWURSLSNZOW-UHFFFAOYSA-N 460.578 3.887 0 50 JHAA CC(C)Cn1cnc2sc3c(c2c1=O)CC[C@H](N1CCC(N2C[C@H](C)O[C@H](C)C2)CC1)C3 15000128 QTYPIVDFNDBAQI-NSHGMRRFSA-N 458.672 3.545 0 50 JHAA O=C(c1ccc(N2CCOCC2)cc1)N1CCC(n2c([C@@H]3CCCO3)nc3cccnc32)CC1 15067150 LTGKXSGBMTXJNH-QHCPKHFHSA-N 461.566 3.597 0 50 JHAA Cc1ccc(S(=O)(=O)Oc2ccc(/C=C3\SC(=N)NC3=O)cc2Br)cc1 15746098 XNOWNPXAMDCWPS-DHDCSXOGSA-N 453.339 3.664 0 50 JHAA O=C(c1ccco1)N1CCC[C@H](COc2ccc(CN3CCN(Cc4cccnc4)CC3)cc2)C1 19839713 NSIAAZVNDKCGPN-VWLOTQADSA-N 474.605 3.924 0 50 JHAA Cc1oc(-c2ccc(-c3ccccc3)cc2)nc1CN1CCN([C@H]2CCS(=O)(=O)C2)CC1 20201135 UGHQZVHUEHHNES-QHCPKHFHSA-N 451.592 3.622 0 50 JHAA C/C(Cl)=C\CON1C(=O)[C@@H]2[C@H]3O[C@H]([C@@H]4[C@@H]3[C@@]3(Cl)C[C@@]4(Cl)C(Cl)=C3Cl)[C@@H]2C1=O 216088737 IZOGVHQYSJNDAP-HPVCKGTQSA-N 473.567 3.737 0 50 JHAA O=C(Nc1ccccc1)[C@@H]1[C@@H]2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@@H]2[C@@H]2c3ccccc3C=NN12 229898091 FLIVQCAFHQDNDM-BJESRGMDSA-N 470.916 3.857 0 50 JHAA Cc1nc(-c2cccnc2)nc(O)c1CCC(=O)Nc1cccc(CN(C)C(=O)C(F)(F)F)c1 751326045 MQGOYAYDXHGZGM-UHFFFAOYSA-N 473.455 3.645 0 50 JHAA COCCn1ncc2ccc(NC(=O)NCC[C@@H]3CN(c4ncnc5n[nH]cc45)c4ccccc43)cc21 1875288191 QTSQVLXJYHJFQD-GOSISDBHSA-N 497.563 3.796 0 50 JHAA Cc1ccc(-c2cc(NC(=O)CN3CC[C@]4(CCCN(C)C4=O)C3)n(-c3ccccc3)n2)cc1 1875308956 JTAIXZAUILUCLI-HHHXNRCGSA-N 457.578 3.731 0 50 JHAA NC(=O)c1ccc(NC2CC2)c(NC(=O)[C@@H]2CC(=O)N(c3ccc4c(c3)Cc3ccccc3-4)C2)c1 2325875577 WUKDSEPNZUTFAX-LJQANCHMSA-N 466.541 3.923 0 50 JHAA COc1cccc(N(CC(=O)NCCSCc2c(Cl)cccc2Cl)S(C)(=O)=O)c1 2814738 LIPZPPMWKRTVQA-UHFFFAOYSA-N 477.435 3.818 0 50 JHAA COc1ccc(C(=O)NCCc2nnc(SCC(=O)Nc3ccccc3C(C)C)n2C)cc1 2876704 PXBVWVZSIVVCBB-UHFFFAOYSA-N 467.595 3.650 0 50 JHAA NS(=O)(=O)c1ccc(CCN2C(=O)c3ccc(C45CC6CC(CC(C6)C4)C5)cc3C2=O)cc1 9892203 DWJFIIPIJHUCSZ-UHFFFAOYSA-N 464.587 3.641 0 50 JHAA CC(C)(C)CC(=O)N1CCc2c(c(C(=O)NCc3ccccn3)nn2CCc2ccccc2)C1 14532569 DHDAOCUYANCIEK-UHFFFAOYSA-N 459.594 3.772 0 50 JHAA CSc1ncccc1C(=O)N1CCc2c(cc(-c3ccncc3)c(=O)n2CCN2CCCCC2)C1 14741883 PSPULHSNCCTSAH-UHFFFAOYSA-N 489.645 3.712 0 50 JHAA O=C(CCOc1ccccc1)Nc1cnn(CC(=O)N2CCC[C@H](COc3ccccc3F)C2)c1 14989611 QFGKCPUFVUXJOB-FQEVSTJZSA-N 480.540 3.747 0 50 JHAA COC(=O)c1ccc(-c2cccc3c2O[C@@H](CNC(=O)Cc2c(C)[nH]c4ccccc24)C3)nc1 15000713 JATZCJUGKSIMCU-LJQANCHMSA-N 455.514 3.987 0 50 JHAA CCCCOC(=O)COc1ccc(S(=O)(=O)c2ccc(OCC(=O)OCCCC)cc2)cc1 16671273 VNPRPBAQRGGHIY-UHFFFAOYSA-N 478.563 3.964 0 50 JHAA COc1cc(=O)n2c(c1C(=O)N(C)[C@@H](C)c1ccco1)CCN(Cc1cc(F)cc(F)c1)CC2 19742824 CVJGHWCTBWDJLG-INIZCTEOSA-N 471.504 3.620 0 50 JHAA COc1cc(CN2CCN(Cc3c(OC)ccc4ccccc34)C[C@@H]2CCO)cc(OC)c1 20453049 RHMXUWVKIMHISP-QFIPXVFZSA-N 450.579 3.934 0 50 JHAA COc1ccc(-c2cc3ccc(OCC(=O)NC[C@H]4CC[C@H](C(=O)O)CC4)cc3oc2=O)cc1 245264647 DQRFYZHSCPBJSJ-SAABIXHNSA-N 465.502 3.855 0 50 JHAA COc1ccc(CCNC(=O)C[C@H](c2ccc(OC)c(OC)c2OC)c2c(O)cc(C)oc2=O)cc1 253407938 KHKDFNLADHLTGY-HXUWFJFHSA-N 497.544 3.569 0 50 JHAA biogenic CCN(CC(=O)Nc1ccc(N2CCOCC2)cc1)C(=O)Nc1nc2c(OC)cccc2s1 1775988389 OLYIBRQZMHRRDS-UHFFFAOYSA-N 469.567 3.634 0 50 JHAA COCCn1cc(N2C[C@H](C(=O)N[C@@H](Cc3cc(C)cc(C)c3)c3cccc(OC)c3)CC2=O)cn1 1875309384 NFKYZYNNJKQWHZ-BVAGGSTKSA-N 490.604 3.608 0 50 JHAA Cc1nc(C(=O)N2CCN(C(=O)COc3ccc(F)cc3)CC2)c(-c2ccc(F)cc2)s1 1875334930 KTBUWVLFWXQFEW-UHFFFAOYSA-N 457.502 3.760 0 50 JHAA O=C(NCc1nc(C2CCN(C(=O)c3ccc4[nH]ccc4c3)CC2)n[nH]1)OCc1ccccc1 1875342389 PDWBFHLKBZBPAA-UHFFFAOYSA-N 458.522 3.732 0 50 JHAA COc1cc([C@@H]2Oc3nc(SC)nnc3-c3ccccc3N2C(C)=O)cc(OC)c1OC 683358 NWBGRLRWXHKRBX-NRFANRHFSA-N 454.508 3.730 0 50 JHAA O=C(CSc1nnc(COc2ccccc2)n1Cc1ccco1)Nc1ccc2c(c1)OCO2 1077002 NHUXORCABFRVJO-UHFFFAOYSA-N 464.503 3.958 0 50 JHAA COC(=O)CC[C@H]1CN(Cc2ccccc2)CC[C@H]1N1CCc2cc(OC)c(OC)cc2C1 8856864 STCFINHHCXKXIR-LADGPHEKSA-N 452.595 3.906 0 50 JHAA COCCN1C(=O)N[C@](Cc2ccccc2Cl)(C2CCN(C(=O)c3ccccc3C)CC2)C1=O 11872557 RZRQCEOCYCSKIW-AREMUKBSSA-N 483.996 3.680 0 50 JHAA COc1ccccc1OC1CCN(C(=O)c2ccc(-n3cc(NC(=O)[C@H]4CCOC4)cn3)cc2)CC1 11967842 QTCQWOBTBXIUDH-FQEVSTJZSA-N 490.560 3.540 0 50 JHAA COC(=O)c1c(S(=O)(=O)Nc2cccc(C)c2C)sc2c1CCN(C(=O)CC1CC1)C2 12099913 UPQNFCMZEHJOCE-UHFFFAOYSA-N 462.593 3.637 0 50 JHAA CN(Cc1nc2ccccc2[nH]1)C(=O)c1cn(C2CC2)cc(C(=O)NC2CCCCCC2)c1=O 12185090 BEMLOPKXFNAWOG-UHFFFAOYSA-N 461.566 3.784 0 50 JHAA Cc1c(CN2CC(=O)N(CC(C)C)C[C@H](OCc3ccccc3F)C2)c(=O)n(-c2ccccc2)n1C 14747969 POLLYCJVUQEDSL-XMMPIXPASA-N 494.611 3.509 0 50 JHAA COc1cccc(CNC(=O)c2cn(C[C@@H]3CCCO3)cc(C(=O)NC3CCCCCCC3)c2=O)c1 14991436 HRCFAWNBEBKGOE-QHCPKHFHSA-N 495.620 3.809 0 50 JHAA Cc1cc(N2CCN(C(=O)c3c(-c4ccccc4Cl)noc3C)CC2)nc(N2CCCC2)n1 65362999 ZYQLWVZSXHDBRU-UHFFFAOYSA-N 466.973 3.964 0 50 JHAA C[C@H]1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)Nc4nc5ccccc5s4)cn1c23 888103925 LHAPKWONJFUNCA-AWEZNQCLSA-N 493.564 3.708 0 50 JHAA C[C@]1(c2ccc3ccccc3c2)NC(=O)N(CC(=O)N2CC=C(c3c[nH]c4ncccc34)CC2)C1=O 913674700 BEGOGWKTWRSVHE-MUUNZHRXSA-N 479.540 3.799 0 50 JHAA CCS(=O)(=O)N1CCC(NC(=O)NCc2ccc(Br)cc2Oc2ccccc2)CC1 1875342169 AXPMLKRCACMBDU-UHFFFAOYSA-N 496.427 3.855 0 50 JHAA Cc1cc(F)cc(Br)c1C(=O)N[C@H]1CN(C(=O)[C@H]2Cc3ccc(F)cc3O2)C[C@H]1C 2325829341 HDLLMXGVBBQUFQ-JLBUNGTFSA-N 479.321 3.616 0 50 JHAA CN(C)c1nc(CN[C@@H](CO)C[C@@H](O)c2ccccc2)c(Cl)n1-c1ccc(Br)cc1 2325860474 JCBONXLXPYYQEI-YLJYHZDGSA-N 493.833 3.928 0 50 JHAA NCCCC(=O)O[C@@H]1N=C(c2ccccc2Cl)c2cc(Br)ccc2NC1=O 1819584 PZPOUOAITIGHNG-IBGZPJMESA-N 450.720 3.500 0 50 JHAA COc1ccc(S(=O)(=O)N(CC(=O)NC2CCCCC2)Cc2ccccc2)cc1Cl 2888876 BLXXDDIZNOSYBL-UHFFFAOYSA-N 450.988 3.988 0 50 JHAA Cc1nn(-c2ccc3nnc(C)n3n2)c(C)c1CCC(=O)Nc1ccc(OC(F)(F)F)cc1 8600326 JVVSEFLMYBBMSX-UHFFFAOYSA-N 459.432 3.705 0 50 JHAA CCC[C@]1(C2CCN(Cc3c[nH]nc3-c3ccc(OC)cc3)CC2)NC(=O)N(C[C@@H]2CCCO2)C1=O 11789249 DCDVBQQGRFSHFH-WNCULLNHSA-N 495.624 3.567 0 50 JHAA O=C1CC[C@](CCC(=O)N2CCN(c3ncc4ccccc4n3)CC2)(Cc2ccc(Cl)cc2)N1 11870979 XIWKQNXQVPTTJV-SANMLTNESA-N 477.996 3.604 0 50 JHAA C[C@@H](NC(=O)c1ccco1)c1nnc2n1CCN(Cc1ccc3c(c1)Cc1ccccc1-3)CC2 11965293 WSMDUXRQRLJYDJ-GOSISDBHSA-N 453.546 3.992 0 50 JHAA CCn1ncc(-c2ccnc3c(C(=O)N4c5cc(C)nn5[C@@H](C(F)F)C[C@H]4C)cnn23)c1C 13644704 PUFYIAMTRLBWPG-FZKQIMNGSA-N 454.485 3.671 0 50 JHAA O=C(NCc1nccs1)c1nn(Cc2ccccc2)c2c1CN(C(=O)CC1CCCC1)CC2 14731713 VNKSFDHDYKQQGD-UHFFFAOYSA-N 463.607 3.783 0 50 JHAA O=C(NCc1nccs1)c1nn(CC2CC2)c2c1CN(C(=O)c1csc3c1CCCC3)CC2 14743324 RMRODMOXSPQLGB-UHFFFAOYSA-N 481.647 3.818 0 50 JHAA COc1ccc(OC)c(-c2cc(Cl)c3c(c2)C[C@H](CNC(=O)[C@H](CCSC)NC(C)=O)O3)c1 14976029 MXMUWYJKRXVOKU-NQIIRXRSSA-N 493.025 3.702 0 50 JHAA O=C(c1ccc(Br)cc1)N1CCC(C(=O)N2CCN(Cc3ccccc3)CC2)CC1 15229015 LNAKPWZCKAPISA-UHFFFAOYSA-N 470.411 3.646 0 50 JHAA COc1ccc(CCNC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc4ccccc4c3)C2)cc1 16488275 FFBZCARWGWSDCI-JOCHJYFZSA-N 452.576 3.608 0 50 JHAA COC(=O)[C@@H]1C[C@@H](NC(=O)c2ccc(-c3ccccc3)cc2)CN1Cc1cc(OC)cc(OC)c1 55089138 KFWUNXHKGYSJSW-BVAGGSTKSA-N 474.557 3.917 0 50 JHAA C[C@H]1CCNC(=O)c2cc3ccc(C(=O)Nc4nc5ccccc5n4CCCN(C)C)cc3n21 82158489 ZHMXXVNQAFCXKK-KRWDZBQOSA-N 458.566 3.890 0 50 JHAA O=C(COC(=O)C1CCC(N2C(=O)[C@@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)CC1)c1ccc(Br)cc1 101876035 LKJVTYWUUIVUMR-ROMQECONSA-N 486.362 3.541 0 50 JHAA Cc1cccc(N2C(=O)[C@@H]3[C@H](C2=O)N2[C@H](c4ccco4)[C@@H]4C(=O)N(c5cccc(C)c5)C(=O)[C@@H]4N2[C@H]3c2ccco2)c1 239309393 HNRSNQCXOYMDJR-SCUYQTRWSA-N 562.582 3.934 0 50 JHAA COc1ccc(C(=O)N2[C@H](CC(=O)Nc3cccc(Cl)c3)C(=O)N[C@@H]3CCCC[C@H]32)cc1 239433564 XZNBNNZMGAOAHN-NJDAHSKKSA-N 455.942 3.629 0 50 JHAA O=S(=O)(c1ccccc1)[C@H]1[C@@H]2C[C@H]([C@H]1S(=O)(=O)c1ccccc1)[C@]13CN=N[C@]21[C@H]1C=C[C@H]3C1 257356916 LCENMUMVXGETTI-LEYPYXDUSA-N 480.611 3.718 0 50 JHAA O=C(COC(=O)c1nnc(O)c2ccccc12)Nc1cc(-c2ccccc2)nn1-c1ccccc1 745883945 WTBSWHYUSFJNCF-UHFFFAOYSA-N 465.469 3.984 0 50 JHAA Cn1ccnc1[C@@H](NC(=O)c1cnc2sc(Cc3ccccc3)cn2c1=O)c1ccccc1 1875255510 MEQABYYVFMDFGC-NRFANRHFSA-N 455.543 3.600 0 50 JHAA COc1ccc2c(c1)C=C(S(=O)(=O)Nc1ccc(Oc3ccc(S(N)(=O)=O)cc3)cc1)CC2 1875279426 DMEKMDZNXQJOSN-UHFFFAOYSA-N 486.571 3.864 0 50 JHAA Cc1ccc(Cn2cccc(NC(=O)N3CCN(C(=O)c4ccccc4OC(F)F)CC3)c2=O)cc1 1875280366 XVKQJAGGEWKDGN-UHFFFAOYSA-N 496.514 3.796 0 50 JHAA CN(C(=O)c1ccc(NS(=O)(=O)c2ccc3nc(O)nc(O)c3c2)cc1Cl)C1CCCCC1 1875343130 DCOIJSXGWDEFRD-UHFFFAOYSA-N 490.969 3.900 0 50 JHAA COc1cccc([C@H](NS(=O)(=O)c2cc3c(cc2Cl)CCC(=O)N3)c2cccnc2)c1 2325850725 GDIOTAASYAFNAM-QFIPXVFZSA-N 457.939 3.696 0 50 JHAA COCCCN1C(=O)/C(=C\c2cn(C)nc2C)N=C1SCC(=O)Nc1cccc2ccccc12 2785936 BLYMVMOTPCAUAO-HYARGMPZSA-N 477.590 3.829 0 50 JHAA COCCn1cc(C(=O)NC2CCCCCCC2)c(=O)c(C(=O)N(C)[C@@H](C)c2nc(C)cs2)c1 11967852 HFORNWSSTUWVBV-SFHVURJKSA-N 488.654 3.936 0 50 JHAA CC[C@@H]1CCCCN1C(=O)c1cn(CCOC)cc(C(=O)NCCc2cccc(Cl)c2)c1=O 11969814 SKLGHVRJXGNRPI-HXUWFJFHSA-N 474.001 3.525 0 50 JHAA Cc1ccc(C(=O)N2CCC([C@@]3(CCc4ccccc4)NC(=O)N(CCN(C)C)C3=O)CC2)cc1C 11971762 ZTYMWGBKJCIABN-GDLZYMKVSA-N 490.648 3.641 0 50 JHAA Cc1ccc(CN2CCC([C@@]3(c4ccccn4)NC(=O)N(C[C@H]4CCCO4)C3=O)CC2)c(C)c1 12025108 MUEMHGRYDQTYMZ-KCWPFWIISA-N 462.594 3.537 0 50 JHAA O=C(COc1ccc(C2=NN(C(=O)c3cccs3)[C@@H](c3ccccc3)C2)cc1)N1CCOCC1 12080338 ZZAWCMMEYMRKFA-HSZRJFAPSA-N 475.570 3.977 0 50 JHAA CN1CCC[C@H](CNC(=O)c2cc(NC[C@H]3CC=CCC3)cc(S(=O)(=O)NC(C)(C)C)c2)C1 14539575 FKMZUGRADZPTIS-VQTJNVASSA-N 476.687 3.603 0 50 JHAA COCCCN1C(=O)N(Cc2ccc(OC)cc2)C(=O)C12CCN(Cc1ccsc1)CC2 14744118 DFKTYFLEJWQGRL-UHFFFAOYSA-N 457.596 3.592 0 50 JHAA COCc1ccc(C(=O)N[C@@H](CC(C)C)c2nnc3n2CCN(Cc2cccc(OC)c2)CC3)o1 15001068 SZNDLMMFSUWEFY-QFIPXVFZSA-N 481.597 3.602 0 50 JHAA COc1ccc(OC)c(-c2cc(C(=O)NCCc3cccc(Cl)c3)cc(-n3cnnn3)c2)c1 15004611 QBWLVASUWGQJNX-UHFFFAOYSA-N 463.925 3.972 0 50 JHAA COc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(CN4CCOCC4)cc3)cc2)cc1 19929653 JPDLMQZELBEJAJ-UHFFFAOYSA-N 481.574 3.581 0 50 JHAA CCOC(=O)c1ccc(N2C(=O)C[C@H](N3CCN(Cc4ccc(Cl)cc4Cl)CC3)C2=O)cc1 100129817 MVLFXSJUQSTVQV-NRFANRHFSA-N 490.387 3.620 0 50 JHAA CCOC(=O)C1=C(C)[C@@]2(Br)[C@@H]3C(=O)N(c4ccc(OC)cc4)C(=O)[C@@H]3[C@@]1(C)[C@@H]1C(=O)N(c3ccc(OC)cc3)C(=O)[C@H]12 239305936 GFMCDCKEXHOBOI-VEZWCMMZSA-N 637.483 3.662 0 50 JHAA CCOC(=O)c1ccc(N2N=C(C)[C@@]3(Cc4ccc(Cl)cc4N4CCN(C)C[C@H]43)C2=O)cc1 248288495 HWFWCNVCYGXCFB-WIOPSUGQSA-N 466.969 3.602 0 50 JHAA O=C(CN(C(=O)[C@@H]1CCCN(c2ncccc2C(F)(F)F)C1)C1CCCC1)N1CCCC1 1875268267 SHXCAKQUPGIVCS-QGZVFWFLSA-N 452.521 3.710 0 50 JHAA CC(C)[C@@H](C(=O)OC(C)(C)C)N1CC[C@H](NC(=O)Nc2ccc3nc(-c4ccccn4)oc3c2)C1=O 2325850949 LUEZXJXSDBSNOC-FPOVZHCZSA-N 493.564 3.979 0 50 JHAA Cc1ccc(N([C@@H](C)C(=O)Nc2ccc(I)cc2)S(C)(=O)=O)cc1C 1049522 BVMOHLDWHUTXLR-AWEZNQCLSA-N 472.348 3.701 0 50 JHAA CCCC1=C(C(=O)OCC)[C@@H](c2cc(I)c(OC)c(OCC)c2)NC(=O)N1 1126550 UBZVHEYJZJPBAT-MRXNPFEDSA-N 488.322 3.670 0 50 JHAA Cn1c(CNC(=O)c2ccc(Cl)cc2)nnc1SCC(=O)Nc1ccc(Cl)cc1 2842017 GLWIZIXVDBHTMO-UHFFFAOYSA-N 450.351 3.783 0 50 JHAA COC(=O)c1c(S(=O)(=O)Nc2cccc(F)c2)sc2c1CCN(C(=O)c1ccc(F)cc1)C2 12038059 VUHKKLCLITYGRA-UHFFFAOYSA-N 492.525 3.812 0 50 JHAA CN(C[C@H](O)c1ccccc1)C(=O)C[C@@]1(c2ccccc2Cl)CC(=O)N(C2CCCC2)C1=O 12099220 SBZGDHURXUFTKY-NVQXNPDNSA-N 468.981 3.861 0 50 JHAA Cc1ccccc1C[C@]1(C2CCN(C(=O)c3ccccc3C)CC2)NC(=O)N(CCCN(C)C)C1=O 12161370 FHCYXOMDPZPGHZ-GDLZYMKVSA-N 490.648 3.641 0 50 JHAA CC[C@H]1CCCCN1C(=O)c1cn(Cc2cccc(OC)c2)cc(C(=O)NCC(F)(F)F)c1=O 12278450 SMYOGHSJERBNRF-KRWDZBQOSA-N 479.499 3.602 0 50 JHAA COc1ccc(CN2C[C@@H](OCc3cccnc3)CN(C(=O)c3ccc(F)cc3Cl)CC2=O)cc1 14744198 ZJGYWYPPYCUHOW-JOCHJYFZSA-N 497.954 3.953 0 50 JHAA CCN1CCC[C@H]1CNC(=O)c1nn(CCOC)c2c1CN(Cc1ccccc1-c1ccco1)CC2 14749491 XKZICHSVGXEYRP-QFIPXVFZSA-N 491.636 3.562 0 50 JHAA CSc1nccc(-c2cc(Cl)c3c(c2)C[C@H](CNC(=O)Cc2cn4ccsc4n2)O3)n1 14990239 SDXJHVSGZSMYTR-OAHLLOKOSA-N 471.995 3.891 0 50 JHAA Cc1ccc([C@H]2CC(=O)c3cnc(N4CCN(Cc5ccc6c(c5)OCO6)CC4)nc3C2)cc1 19899854 VXYVVYPSCOGVLI-OAQYLSRUSA-N 456.546 3.749 0 50 JHAA CCNC(=O)[C@@H]1C[C@@H](NCc2ccccc2C(F)(F)F)CN1Cc1cccc(OC)c1OC 19940105 LKXVQFGEDBDOSQ-QUCCMNQESA-N 465.516 3.591 0 50 JHAA Cc1ccccc1S(=O)(=O)N1N=C(c2cccc(NS(C)(=O)=O)c2)C[C@@H]1c1ccccc1 239367104 AHMXWUIYCZMFCN-JOCHJYFZSA-N 469.588 3.907 0 50 JHAA Cc1ccc(-n2c(-c3cccc(C)c3)nn(CN3CCC[C@H](CNS(C)(=O)=O)C3)c2=S)cc1 917466730 MYMKXKUJNFPKCH-HXUWFJFHSA-N 485.679 3.906 0 50 JHAA CC[C@@H]1CN(C(=O)OCc2ccccc2)[C@H](CC)CN1C(=O)NC1CCN(c2cc(C)[nH]n2)CC1 1875326031 YIWXYSKFQHLWIQ-DHIUTWEWSA-N 482.629 3.908 0 50 JHAA C[C@H](OC(=O)c1csc(-c2cnn(-c3ccccc3)n2)n1)C(=O)Nc1ccc(Cl)cn1 1875352107 UFRXJBFELYZMNX-LBPRGKRZSA-N 454.899 3.623 0 50 JHAA Cc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(I)cc3)CC2)cc1 1158190 PULGNKIIOSHHMY-UHFFFAOYSA-N 484.359 3.639 0 50 JHAA COc1cc([C@@H]2CC(=O)c3cnc(NC(=O)c4ccc(F)cc4)nc3C2)cc(OC)c1OC 2377145 AAVLPCNDYSCKTF-AWEZNQCLSA-N 451.454 3.807 0 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Cn1cnnc1Sc1ccc(CN2CC(=O)N(C3CCCCC3)C[C@H](OCc3ccccn3)C2)o1 14541074 QNKQGUQWQJPHEF-JOCHJYFZSA-N 496.637 3.517 0 50 JHAA CN(Cc1ccc2c(c1)OCO2)Cc1nnc(SCc2ccccn2)n1C[C@H]1CCCO1 14972829 DGRTXGYAPYFVIE-LJQANCHMSA-N 453.568 3.505 0 50 JHAA Cc1cnc(SCCN2CCOCC2)nc1[C@@H]1CCCN(C(=O)Cc2c(F)ccc(F)c2F)C1 14978276 PPMRFNBCCUXOII-QGZVFWFLSA-N 494.583 3.575 0 50 JHAA O=C(NCc1ccc2c(c1)OCO2)c1ccc(N2CCC(NCCCc3cccnc3)CC2)cc1 14993920 GVYVJBCMLPGDNQ-UHFFFAOYSA-N 472.589 3.932 0 50 JHAA CNC(=O)c1cn(CCCc2ccccc2)cc(C(=O)N[C@H](C)c2nc3ccc(C)cc3[nH]2)c1=O 15007984 UPPLPEQACPOJHO-GOSISDBHSA-N 471.561 3.516 0 50 JHAA O=C(c1nc2nc(-c3ccccc3)cc(C(F)(F)F)n2n1)N1CCN(Cc2ccccc2)CC1 19229442 VTXHBRDSAIXQIG-UHFFFAOYSA-N 466.467 3.768 0 50 JHAA COC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1 19892204 RLSKNEUEELKZBP-IZZNHLLZSA-N 499.567 3.906 0 50 JHAA O=c1c2c3c(sc2ncn1CC1CCCCC1)C[C@@H](N1CCC(N2CCC(O)CC2)CC1)CC3 20109579 JLSDNPKUOINWJS-NRFANRHFSA-N 484.710 3.817 0 50 JHAA 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CC(=O)Oc1ccc(N2C(=O)[C@@H]3[C@@H](ON(c4ccc(Cl)cc4)[C@H]3c3ccncc3)C2=O)cc1 100659611 NTOSEPWAYNONFU-FDFHNCONSA-N 463.877 3.711 0 50 JHAA O=C(N[C@H]1CC[C@H](CN2Cc3ccccc3C2=O)CC1)c1cc(-c2ccc3c(c2)CCO3)[nH]n1 1775970704 BQMDLZPMRUVZGD-CYWCHRQTSA-N 456.546 3.956 0 50 JHAA Cc1nc2nc(C(=O)NCc3ccc(NC(=O)CN4CCc5ccccc54)cc3)cc(C(C)(C)C)n2n1 2325709128 SUSCLVFWVMMHOL-UHFFFAOYSA-N 497.603 3.661 0 50 JHAA O=C1c2ccc(-c3nc4ccc(Br)cc4c(=O)o3)cc2C(=O)N1Cc1cccnc1 1122829 QZYQVZUBIUUIPG-UHFFFAOYSA-N 462.259 3.809 0 50 JHAA CCOC(=O)c1ccc(NC(=O)CSc2nnc([C@@H](C)NC(=O)c3cccc(C)c3)n2C)cc1 1145430 CQHLUVAKBQHNHP-MRXNPFEDSA-N 481.578 3.522 0 50 JHAA CCOC(=O)CSc1nnc2n(CC)c(=O)c3c(n12)-c1ccccc1CC31CCCCC1 1158141 HMDHJIBJZORGOZ-UHFFFAOYSA-N 452.580 3.991 0 50 JHAA COC(=O)c1ccc(NC(=O)CN(c2ccc(OC)cc2OC)S(=O)(=O)c2ccc(C)cc2)cc1 2852404 TXXSOAARRCAYKT-UHFFFAOYSA-N 498.557 3.633 0 50 JHAA CCCOc1ccccc1[C@H]1C(C(=O)OC)=C(C)N=c2s/c(=C/c3c[nH]c4ccccc34)c(=O)n21 6173035 OCPXJTQMZMTWDX-XPCGLTFESA-N 487.581 3.678 0 50 JHAA CN1C(=O)/C(=C/c2ccc(OCc3ccc(I)cc3)cc2)NC1=S 8438976 ZFXIZJAXNSHBRB-YBEGLDIGSA-N 450.301 3.558 0 50 JHAA CSc1ncc(Cl)c(C(=O)Nc2sc3c(c2C(=O)NCc2cccnc2)CCC3)n1 8845972 YJUYZLYVRSITCB-UHFFFAOYSA-N 459.984 3.979 0 50 JHAA CCn1c(COc2ccccc2Cl)nnc1SCC(=O)N1CCN(c2ccccc2)CC1 9601195 GZHYDBZBXJHHOS-UHFFFAOYSA-N 472.014 3.971 0 50 JHAA COC(=O)CSc1ncc(-c2ccc(F)cc2)c([C@@H]2CCCN(C(=O)[C@@H](C)CC(C)=O)C2)n1 11788465 ZJXOWWFTJJTWDK-MAUKXSAKSA-N 473.570 3.869 0 50 JHAA Cc1ccccc1C[C@H](C1CCN(C(=O)CSc2ccncc2)CC1)N(C)C(=O)Cn1cccn1 12039401 AGJHESSUJYQBJF-RUZDIDTESA-N 491.661 3.687 0 50 JHAA CC(=O)N1CCCN(c2nc(CN(C)[C@H](C)c3ccc4c(c3)OCCO4)nc3c(C)cccc23)CC1 12079131 BEXJREVPKHUQAA-HXUWFJFHSA-N 489.620 3.961 0 50 JHAA COC(=O)C1=C(C)N=c2s/c(=C/c3ccccc3Cl)c(=O)n2[C@H]1c1ccc(SC)cc1 16711733 WJMBHQNXQYCGLZ-YWFITGJYSA-N 471.003 3.784 0 50 JHAA C/C=C(\C)C(=O)N1CCc2c(sc(S(=O)(=O)Nc3ccc(Cl)cc3)c2C(=O)OC)C1 20256549 YQJUESVXOYFXAF-UUILKARUSA-N 468.984 3.840 0 50 JHAA CC(C)c1ccc(OC[C@H](O)CN2CCN(C[C@@H](O)COc3ccc(C(C)C)cc3)CC2)cc1 22916946 NVIRMVZXDGZJGX-CLJLJLNGSA-N 470.654 3.731 0 50 JHAA COc1cccc(N2C(=O)[C@@H]3[C@@H](ON(c4ccccc4)[C@H]3c3ccc(OC)c(OC)c3OC)C2=O)c1 137956130 JREKFDACKUMLND-WRALFONMSA-N 490.512 3.772 0 50 JHAA CCCOc1cc(C)c(Cl)cc1S(=O)(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1 230513257 KZMPCBYERKNOGV-UHFFFAOYSA-N 466.987 3.672 0 50 JHAA Cc1ccc(C(=O)COC(=O)[C@H](CCCCN2C(=O)[C@@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)N2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)cc1C 239203408 SIGCCNLIDDQUSM-IEXVLCOSSA-N 588.701 3.630 0 50 JHAA COc1ccc(F)c(C[C@@]2(CCC(=O)N3CCN([C@H]4CCc5ccccc5C4)CC3)CCC(=O)N2)c1 299763879 GHVGKRFYIFABNA-OUTSHDOLSA-N 493.623 3.508 0 50 JHAA CSCC[C@@H](NC(=O)CCCCCn1nnc2ccccc2c1=O)c1nc2ccccc2n1C 334162696 XOSSNTAALQKETL-OAQYLSRUSA-N 478.622 3.849 0 50 JHAA CCCn1c(O)nc2cc(S(=O)(=O)NC(=O)c3ccc(OC)c(-c4ccccc4)c3)ccc21 1318223277 VJLBITGTDFCNHG-UHFFFAOYSA-N 465.531 3.946 0 50 JHAA O=C(N[C@@H]1CCS(=O)(=O)C1)c1c(NC(=O)[C@@H]2C[C@H]2c2ccc(Cl)cc2)sc2c1CCCC2 1775977807 XGVYFZOJNUIEKX-BPQIPLTHSA-N 493.050 3.939 0 50 JHAA Cc1cnn(-c2cc(C(=O)NCC[C@@H]3CN(c4ncnc5n[nH]cc45)c4ccccc43)c(N)cc2F)c1 1875288140 OULJIRBQSVPMCW-MRXNPFEDSA-N 497.538 3.624 0 50 JHAA Cc1ccc(C[C@H](CO)NC(=O)Cc2csc(NC(=O)c3ccc(Br)o3)n2)cc1C 2325860368 FREBGTJBWXHBQI-OAHLLOKOSA-N 492.395 3.630 0 50 JHAA COc1ccc(C(=O)N[C@H](CO)c2nnc(SCc3ccc(Cl)c(Cl)c3)n2C)cc1 1061836 VBVIBYBKRFPTCY-QGZVFWFLSA-N 467.378 3.886 0 50 JHAA CS(=O)(=O)N(Cc1ccccc1Cl)c1ccc(C(=O)NCc2ccc3c(c2)OCO3)cc1 2852840 KZTSQMZFQXIECT-UHFFFAOYSA-N 472.950 3.965 0 50 JHAA CC(=O)Oc1ccc(N2C(=O)[C@H]3[C@H](C2=O)C2c4ccccc4C3(C(C)=O)c3ccccc32)cc1 4015824 CIZJDXHSLVSQHL-MSVKLTOBSA-N 451.478 3.752 0 50 JHAA biogenic CCC[C@]1(C2CCN(C(=O)c3ccccc3OC)CC2)NC(=O)N(CCc2cccs2)C1=O 11966826 QHPJHTBCRUIONG-RUZDIDTESA-N 469.607 3.942 0 50 JHAA Cc1oc(-c2cccc(NC(=O)c3ccccn3)c2)nc1CNC(=O)C[C@H]1NC(=O)c2ccccc21 12218046 GDTSFYXFVYNMII-JOCHJYFZSA-N 481.512 3.788 0 50 JHAA O=C(NCc1cccnc1)c1ccc(N2CCC(NCC[C@H]3COc4ccccc4O3)CC2)cc1 12242855 OPAFYLFNIVEFLJ-VWLOTQADSA-N 472.589 3.800 0 50 JHAA COc1ccc(OC)c(-c2ccnc(-n3ncc(C(=O)NCCc4ccccn4)c3C3CC3)n2)c1 12243403 QATUMJMPONIDSP-UHFFFAOYSA-N 470.533 3.591 0 50 JHAA O=c1c2c3c(sc2ncn1Cc1cc2ccccc2s1)C[C@@H](NCCCN1CCOCC1)CC3 12244507 DLIGAKUNEBKEEG-IBGZPJMESA-N 494.686 3.890 0 50 JHAA Cc1nc(N2CCC[C@H](N[C@@H](C)Cc3ccsc3)CC2)nc2cc(S(C)(=O)=O)ccc12 12451241 BJDLJLQOEFCTSQ-LPHOPBHVSA-N 458.653 3.983 0 50 JHAA CN(Cc1ccc(-n2cccn2)cc1)C(=O)C[C@]1(c2ccccc2)CC(=O)N(Cc2cccnc2)C1=O 12455752 YXPUBGCYJXZZLE-GDLZYMKVSA-N 493.567 3.513 0 50 JHAA CO[C@H]1O[C@H](COC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1 12620344 XJKNQPQTQXKNOC-LAWREARLSA-N 476.481 3.666 0 50 JHAA in-vitro COc1ccc(CNC(=O)c2nn(Cc3ccccn3)c3c2CN(C(=O)c2cccs2)CC3)cc1 14535100 ULSQHJFIJPPICL-UHFFFAOYSA-N 487.585 3.525 0 50 JHAA COCCCN1C(=O)N(Cc2ccc3ccccc3c2)C(=O)C12CCN(Cc1cnn(C)c1C)CC2 14537324 XOQUKTFICSMINL-UHFFFAOYSA-N 489.620 3.717 0 50 JHAA CN(C)C(=O)c1nn(Cc2ccccc2)c2c1C[C@H](NC1CCN(Cc3ccccc3)CC1)CC2 14732436 USJZFPMKIFANFR-RUZDIDTESA-N 471.649 3.745 0 50 JHAA COC(=O)c1cccc(C(=O)NC[C@H]2CCC3(CCN(CCCc4ccccc4)CC3)O2)c1 14964850 WLYBJNFHASFPSL-XMMPIXPASA-N 450.579 3.849 0 50 JHAA COc1ccc(CN(C(=O)c2cccc(F)c2)[C@@H]2CC(=O)N(c3ccc(OC)cc3)C2=O)cc1 15658812 HVHIMAMTGZLJTJ-HSZRJFAPSA-N 462.477 3.817 0 50 JHAA COc1ccc(N(CC(=O)NCCSCc2ccco2)S(=O)(=O)c2ccccc2)cc1OC 15919425 TVTSBOYYILDJMH-UHFFFAOYSA-N 490.603 3.542 0 50 JHAA COC(=O)c1c(OCCc2cccs2)cc(=O)n2c1CCN(Cc1cccc3ncccc13)CC2 20779693 ZEUNCOFGSDMQIU-UHFFFAOYSA-N 489.597 3.924 0 50 JHAA Cc1c([C@@H]2C[C@H](O)[C@H](COC(c3ccccc3)(c3ccccc3)c3ccccc3)O2)[nH]c(=O)[nH]c1=O 34690298 HMQITXZWPXVREB-SDHOMARFSA-N 484.552 3.571 0 50 JHAA CC1=C(C(=O)OCC(C)C)[C@@H](c2cccs2)n2c(s/c(=C/c3ccc(F)cc3)c2=O)=N1 34798564 QEJRPDHZVAMYOV-BUDOKORBSA-N 456.564 3.635 0 50 JHAA CN(C)c1cccc(C(=O)N2CCN(c3cccc4c3C(=O)N(Cc3cccc(F)c3)C4=O)CC2)c1 200506655 ZGMNOEXUVVGWBK-UHFFFAOYSA-N 486.547 3.650 0 50 JHAA COc1cc2c(cc1OC)CC(=O)N(CC(=O)N[C@@H]1CCCc3c1[nH]c1ccc(F)cc31)C=C2 252510182 ZDEHOOGBNBHOIL-OAQYLSRUSA-N 463.509 3.873 0 50 JHAA Cc1cc(S(N)(=O)=O)cc(C(=O)Nc2ccc3ccn(Cc4ccc(CO)cc4)c3c2)c1C 1875279563 XMURRXUMYBJJRD-UHFFFAOYSA-N 463.559 3.698 0 50 JHAA O=C1CCc2cc(NC(=O)[C@]34CCC(=O)N3c3ccccc3C(=O)N4Cc3ccccc3)ccc2N1 1875309067 PIUVXVINBVYKFA-NDEPHWFRSA-N 480.524 3.689 0 50 JHAA Cc1cccc(NC(=O)C(=O)NC2(Cc3ccc(Cl)cc3Cl)CCC2)c1S(C)(=O)=O 2325820285 MDCAHOWRLOUOGQ-UHFFFAOYSA-N 469.390 3.925 0 50 JHAA FC(F)(F)c1ocnc1Cn1cc(COc2cccc(I)c2)nn1 2325863658 RIADWVUHTNRXHT-UHFFFAOYSA-N 450.158 3.517 0 50 JHAA Cc1ccc(Cn2cc(-n3c(S)nnc3[C@@H](C)Cn3cc(Br)cn3)cn2)cc1 2808493 JQZHQYSXEPSCCQ-AWEZNQCLSA-N 458.389 3.872 0 50 JHAA Cc1ccc(C)c(N2CCN(C(=O)c3cccn3-c3nnc(N4CCCCC4)s3)CC2)c1 8602686 UGEPILCVENFJRP-UHFFFAOYSA-N 450.612 3.898 0 50 JHAA CCC[C@]1(C2CCN(C(=O)c3ccc4cc[nH]c4c3)CC2)NC(=O)N(CCc2ccccn2)C1=O 11785847 VEXDGGPUZODFOB-HHHXNRCGSA-N 473.577 3.749 0 50 JHAA O=C(c1cccc(F)c1)N1CCN(C(=O)c2cnn3c(C(F)(F)F)cc(-c4ccco4)nc23)CC1 12845408 KTVPKTFLXLDMLS-UHFFFAOYSA-N 487.413 3.745 0 50 JHAA CCCCOc1ccc(C(=O)NC(=S)Nc2ccccc2N2CCN(C(C)=O)CC2)cc1 12856285 WAPNGUBKYNRJDU-UHFFFAOYSA-N 454.596 3.661 0 50 JHAA COc1cccc(CN2C[C@H](OCc3c(C)noc3C)CN(C/C=C/c3ccco3)CC2=O)c1 14538721 UUIRJORDZGZNEI-ZHMUPQBKSA-N 465.550 3.836 0 50 JHAA COc1cccc(CCC(=O)N2CC(=O)N(C3CCCCC3)C[C@H](OCc3ccncc3)C2)c1 14542461 FASXTPTVKJQDLP-RUZDIDTESA-N 465.594 3.612 0 50 JHAA CCOc1ccccc1N1CCN(C(=O)CC[C@]2(Cc3ccc(OC)cc3F)CCC(=O)N2)CC1 14882316 PKNVCNQILOWIBI-MHZLTWQESA-N 483.584 3.553 0 50 JHAA Cc1cc(=O)c(C(=O)N2CCCCCC2)c(Cc2cccc(F)c2)n1CCCN1CCOCC1 14996834 OXKZFVJOZFYCLC-UHFFFAOYSA-N 469.601 3.625 0 50 JHAA CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)Nc2cccc(C(F)(F)F)c2)ccc1OCC(=O)O 16382373 CFVCGCZJZVDRCC-HXUWFJFHSA-N 493.438 3.834 0 50 JHAA O=C([C@@H]1CCCN(S(=O)(=O)c2cc(Cl)ccc2Cl)C1)N1CCc2ccccc2C1 16475658 DYBRYHSTOPZCPR-QGZVFWFLSA-N 453.391 3.979 0 50 JHAA O=C(NCc1cccnc1)[C@@H]1C[C@H](NCc2ccc(F)cc2)CN1Cc1ccc(Cl)cc1 32513824 YWHAKGAKWHXERR-ZEQRLZLVSA-N 452.961 3.923 0 50 JHAA Cc1c(C)[n+]([O-])c([C@@H](c2cc(F)c(F)c(F)c2)C2C(=O)OC(C)(C)OC2=O)n1Cc1ccccc1 263588464 UJVWPCBXRCUZKP-IBGZPJMESA-N 488.462 3.788 0 50 JHAA CC[C@@H](NC(=O)c1cn(CCOC)cc(C(=O)NCc2ccccc2F)c1=O)c1cccs1 299782763 HVFSCQHFXUQILT-HXUWFJFHSA-N 471.554 3.506 0 50 JHAA CNC(=O)[C@@H]1Cc2cc(OC)c(OC)cc2CN1C(=O)CC1(Cn2cccc2)CCCCC1 409413066 BBADUEFQCROVMW-NRFANRHFSA-N 453.583 3.545 0 50 JHAA biogenic O=C(NCC[C@@H]1c2ccccc2CCN1C(=O)c1cncc2ccc(F)cc12)c1cncnc1 1875359077 SWFHEYKILJTHMD-XMMPIXPASA-N 455.493 3.724 0 50 JHAA NC(=O)c1ccccc1Oc1ccc(NC(=O)N2CCO[C@H](c3ccc(F)c(F)c3)C2)cn1 2325707868 SJVAWNPKGVXQES-FQEVSTJZSA-N 454.433 3.856 0 50 JHAA Cc1cc(C)nc(-n2c(Nc3ccccc3)cc(=O)c3c(C)n(-c4ccccc4)c(=O)nc32)n1 2885486 WCPXUKUFMVZNQU-UHFFFAOYSA-N 450.502 3.995 0 50 JHAA Cc1ccccc1C[C@H](C1CCN(C(=O)c2ccc(N(C)C)cc2)CC1)N(C)C(=O)Cn1cccn1 11791239 RLLOLQJQXYRWIA-HHHXNRCGSA-N 487.648 3.880 0 50 JHAA COCCCN1C(=O)C[C@](CC(=O)NCc2cccc3ccccc23)(c2ccccc2C)C1=O 11838414 LITGMZLFHDNUNK-MUUNZHRXSA-N 458.558 3.888 0 50 JHAA CCC[C@@]1(C2CCN(C(=O)C3(c4ccccc4)CC3)CC2)NC(=O)N(CC[C@H]2CCCN2C)C1=O 11839228 STDDTSLHSAMXSD-LXFBAYGMSA-N 480.653 3.532 0 50 JHAA Cc1ccccc1[C@@]1(CC(=O)N(CC2CC2)C[C@H]2CCCO2)CC(=O)N(Cc2ccccc2)C1=O 11869378 PHELPROGGBPLFE-FUFSCUOVSA-N 474.601 4.000 0 50 JHAA O=C1NC(=O)[C@@](Cc2ccccc2F)(C2CCN(Cc3ccc(CN4CCCCC4)s3)CC2)N1 11982310 WDVYQQATMKASIK-AREMUKBSSA-N 484.641 3.906 0 50 JHAA CC[C@@]1(C2CCN(C(=O)c3cccc(F)c3F)CC2)NC(=O)N(CCc2scnc2C)C1=O 11995584 GHLKIXJGINAEGE-QHCPKHFHSA-N 476.549 3.525 0 50 JHAA O=C(c1ccn(COc2ccc(Br)cc2Cl)n1)N1N=C(C(F)F)C[C@@]1(O)C(F)F 13960078 UQHKLMIKPLDLCN-MRXNPFEDSA-N 499.646 3.756 0 50 JHAA CC(C)CN1C(=O)N(Cc2ccccn2)C(=O)C12CCN(C[C@H](C)Cc1ccc3c(c1)OCO3)CC2 14743680 ZYLYJWUCGTVVPO-OAQYLSRUSA-N 492.620 3.944 0 50 JHAA CC(C)CCn1nc(C(=O)N2CCOCC2)c2c1CCN(Cc1ccc(Oc3ncccn3)cc1)C2 14748254 QBIIKJSHUCLSHM-UHFFFAOYSA-N 490.608 3.542 0 50 JHAA O=C(Cc1ccsc1)N1CCC([C@]2(c3cccnc3)NC(=O)N(Cc3ccc(F)cc3)C2=O)CC1 14880884 LGDAQMBYBAZYEQ-AREMUKBSSA-N 492.576 3.711 0 50 JHAA COCc1ccc(C(=O)Nc2ccc(-c3nc(CNC(=O)c4cc[n+]([O-])cc4)c(C)o3)cc2)s1 14981937 SBJPHLOZKAKXSF-UHFFFAOYSA-N 478.530 3.674 0 50 JHAA C[C@@H](OC(=O)CN1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O)C(=O)c1ccccc1 17969030 JMWXJCZXCPRGLF-RCCGRHISSA-N 465.505 3.693 0 50 JHAA Cc1ccccc1[C@@H]1CCN(CCNC2CCN(c3ccc(C(=O)N4CCOCC4)cc3)CC2)C1 20351082 UXAFMOXRLDNXTD-RUZDIDTESA-N 476.665 3.515 0 50 JHAA CN1CCN(Cc2cc(-c3ccc(F)cc3)ccc2OCC(=O)N[C@@H]2CCOC(C)(C)C2)CC1 20912546 FFDMZOWCGNYLDB-XMMPIXPASA-N 469.601 3.693 0 50 JHAA COc1ccc(CN2CCN(Cc3cnc(-c4cccc(C)c4)nc3)C[C@H]2CCO)c(F)c1 39536876 FTHWMUJWAGGGNZ-HSZRJFAPSA-N 450.558 3.669 0 50 JHAA CC[C@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)OC 101135318 OHZAXUMDYYYQQE-IMRHEYAYSA-N 465.550 3.709 0 50 JHAA O=C(Cc1ccc2c(c1)OCO2)N1CCCOc2cccc(c2)CC[C@H]2CCCCN2C(=O)C1 1857704011 ZVHWVCUGVCRHCC-JOCHJYFZSA-N 464.562 3.583 0 50 JHAA CCOC(=O)c1c(NC(=O)Cn2cccc(C(F)(F)F)c2=O)sc(C(=O)N(CC)CC)c1C 1875257726 BHTWFCNYZXXHOK-UHFFFAOYSA-N 487.500 3.534 0 50 JHAA O=S(=O)(N[C@@H](Cc1ccc(F)cc1)[C@@H]1COc2ccccc2O1)c1ccc(Cl)c2nonc12 1875341396 RBHASFWCMBYDIG-LPHOPBHVSA-N 489.912 3.745 0 50 JHAA CN(CC(=O)Nc1ccccc1Cl)C(=O)[C@H](NS(=O)(=O)c1cccs1)c1ccccc1 1875362952 ZSXAFHWOGYSZPR-HXUWFJFHSA-N 477.995 3.518 0 50 JHAA COc1cc(C[C@H](N)C(=O)NCc2ccc(-n3cnc4ccccc43)cc2Cl)ccc1O 2325875572 WTVPZRJBHFPLAO-IBGZPJMESA-N 450.926 3.579 0 50 JHAA CCN1C(=O)[C@H]2Cc3c([nH]c4ccccc34)[C@H](c3cc(OC)c(OC)c(OC)c3)N2C1=S 1229890 MIXRCGVCFFHVIK-UTKZUKDTSA-N 451.548 3.657 0 50 JHAA biogenic CC1=C(C(=O)OC(C)C)[C@H](c2ccc(Cl)cc2)n2c(s/c(=C\c3ccc(C(=O)O)cc3)c2=O)=N1 1901601 CLMDJSODPIRAQF-JCAJYURWSA-N 496.972 3.538 0 50 JHAA Cc1ccc(Cl)c(OCn2ccc(C(=O)Nc3ccc(N4CCOCC4)c4nonc34)n2)c1 2798661 NLVGZQMOLTYUSR-UHFFFAOYSA-N 468.901 3.507 0 50 JHAA COc1ccc(S(=O)(=O)N(CC(=O)N[C@H](C)c2ccccc2)C2CCCCC2)cc1OC 9892628 LUGUUQHVGSGRLI-GOSISDBHSA-N 460.596 3.905 0 50 JHAA C[C@H](NC(=O)c1cn(CC2CCCCC2)cc(C(=O)NC2CC2)c1=O)c1nc2ccccc2[nH]1 11789411 GGWZQEJMRUJQCJ-INIZCTEOSA-N 461.566 3.688 0 50 JHAA Cc1ccccc1Cc1c(C(=O)NCc2c(C)nn(C)c2C)c(=O)cc(C)n1Cc1ccccn1 11965874 NMGQPECEAQCHBO-UHFFFAOYSA-N 469.589 3.780 0 50 JHAA COc1cccc(CN2CCC([C@]3(Cc4ccc(F)cc4)NC(=O)N(CCCN(C)C)C3=O)CC2)c1 12127246 VPQVGTCWFQVONN-NDEPHWFRSA-N 496.627 3.531 0 50 JHAA CC[C@@H](C)n1cc(C(=O)NCCc2ccccc2OC)c(=O)c(C(=O)N2CCCCCC2)c1 12244280 KAEVQOJRLQGWON-LJQANCHMSA-N 453.583 3.817 0 50 JHAA COc1ccc([C@H]2CC(=O)N(CC(=O)NC[C@@H]3CCCO3)c3ccccc3S2)cc1OC 13593052 BXMMGIIKMOBSIV-HTAPYJJXSA-N 456.564 3.569 0 50 JHAA CCCOc1ccc(NC(=O)C[C@H]2C(=O)N(c3ccccc3)C(=S)N2Cc2cnn(C)c2)cc1 13958032 JEJUFYNIMLGQAV-QFIPXVFZSA-N 477.590 3.740 0 50 JHAA CCOC(=O)C1=C(C)N=c2s/c(=C/C3=Cc4ccccc4O[C@H]3C)c(=O)n2[C@@H]1c1ccccc1 19912612 APINEEKRTLUYPC-QRVMUODJSA-N 472.566 3.615 0 50 JHAA COc1ccc(NC(=S)Nc2ccc(S(=O)(=O)NCc3ccccc3)cc2)cc1OC 20259184 UUBDTULNDGPLFH-UHFFFAOYSA-N 457.577 3.991 0 50 JHAA O=C(CCCCCN1C(=O)[C@H]2[C@H]3C=C[C@@H]([C@H]4C[C@H]43)[C@H]2C1=O)OCC(=O)c1ccc(Br)cc1 239038409 DCZIDVMRBGSCBY-XEAGOBSMSA-N 500.389 3.789 0 50 JHAA COC[C@H]1CCCN(Cc2ccc3c(c2)CN(C(=O)c2cc(-c4ccc(C)o4)n[nH]2)CCO3)C1 299798474 SLQNOHUVWTYCHT-FQEVSTJZSA-N 464.566 3.871 0 50 JHAA COc1ccc(NC(=O)C[C@@H](c2ccc(OC)c(OC)c2OC)c2c(O)cc(C)oc2=O)cc1 409415567 PXVGFZMNKMXOTP-SFHVURJKSA-N 469.490 3.849 0 50 JHAA biogenic Cn1c([C@@H]2CCCN2C(=O)CN2C(=O)N[C@@](C)(c3ccc4ccccc4c3)C2=O)nc2ccccc21 743653623 RTNGOUWRCCGXIK-FIPFOOKPSA-N 481.556 3.857 0 50 JHAA CC(=O)N1CC2=Nc3cccc4c3c(cn4C)[C@@H](c3cc4cccc5c4n(c3=O)CC5)C2=C1O 888089522 KIPAGKFVMNLFEI-JOCHJYFZSA-N 450.498 3.899 0 50 JHAA O=C1N2Cc3cn(nn3)CCCOc3cccc(c3)[C@@H]3N(CC4CC4)CC[C@@]13c1ccccc12 952864376 GZWCXXKFZRESPM-BDYUSTAISA-N 455.562 3.702 0 50 JHAA COC(=O)c1cc(OC)cc(C(=O)N2CCCOc3cccc(c3)CC[C@@H]3CCCCN3C(=O)C2)c1 1857702563 NVWGOXDCFHXVTE-QHCPKHFHSA-N 494.588 3.720 0 50 JHAA COC(=O)CCc1ccc(O)c(NC(=O)C2CCN(c3ccc(Br)cn3)CC2)c1 2325827206 ZHJKCXHVFFSUBP-UHFFFAOYSA-N 462.344 3.510 0 50 JHAA Cc1cc(C)cc(O[C@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3cc(C)nc(C)n3)cc2)c1 1132552 IKQKHOFOUCKRNA-QGZVFWFLSA-N 454.552 3.917 0 50 JHAA Cc1ccc(N2C[C@@H](C(=O)Nc3ccc(S(=O)(=O)N4CCCCCC4)cc3)CC2=O)cc1 2865369 OCIPFGIIZWGNCC-IBGZPJMESA-N 455.580 3.551 0 50 JHAA Cc1ccccc1NS(=O)(=O)c1cc(C(=O)Nc2cccc(N(C)S(C)(=O)=O)c2)ccc1C 2884614 ZPSCCHYODBXWGI-UHFFFAOYSA-N 487.603 3.752 0 50 JHAA Cc1ccc2c(C)nc(NC3=N[C@@H](C(=O)Nc4ccc(Cl)c(Cl)c4)CC(=O)N3)nc2c1 9059081 QIBUBIKEVBNENC-QGZVFWFLSA-N 457.321 3.849 0 50 JHAA COC(=O)c1c(OCc2cccnc2)cc(=O)n2c1CCN(C(=O)c1ccc(CC(C)C)cc1)CC2 11838558 BNGDFWKHDRYWJR-UHFFFAOYSA-N 489.572 3.506 0 50 JHAA Cc1nn(C)c(C)c1CNC(=O)c1c(CCc2ccccc2)n(Cc2ccccn2)c(C)cc1=O 11973417 NCSVYAHDGMYFIQ-UHFFFAOYSA-N 469.589 3.666 0 50 JHAA CC[C@@]1(C2CCN(C(=O)c3cc(C)cc(C)c3)CC2)NC(=O)N(CCc2scnc2C)C1=O 11995155 GALYHNKXOUXSAE-VWLOTQADSA-N 468.623 3.864 0 50 JHAA COCCO[C@H]1[C@H](NC(=O)C(C)C)c2ccccc2C12CCN(C(=O)c1ccc(OC)cc1)CC2 12034648 QQYABQWEVPFDMU-RPBOFIJWSA-N 480.605 3.728 0 50 JHAA Cc1ccc(CN2CCN(c3cccc4c3C(=O)N(C[C@@H]3COc5ccccc5O3)C4=O)CC2)cc1 12454794 BKDAMAFYNWDHSG-JOCHJYFZSA-N 483.568 3.753 0 50 JHAA CCN1C(=O)N(CCN(C)C)C(=O)C12CCN(Cc1ccc3c(c1)c1ccccc1n3CC)CC2 14538936 MJAGWNAOHXBBIL-UHFFFAOYSA-N 475.637 3.995 0 50 JHAA COc1ccc(CNC(=O)c2nn(Cc3ccccn3)c3c2CN(Cc2cccc(O)c2)CC3)cc1 14542089 YHIKASUPNJHSPM-UHFFFAOYSA-N 483.572 3.529 0 50 JHAA CC(C)(C)N[C@@H](NC(=O)c1ccccc1)C(Br)(Br)Br 15636950 CCZWKXSVTYKBGR-LLVKDONJSA-N 457.004 3.969 0 50 JHAA O=C1C[C@H](C(=O)N2CCC3(CC2)C[C@@H]3C(=O)N2CCN(C/C=C/c3ccccc3)CC2)c2ccccc21 20149164 KTTZMLDFGDDCMO-ZBEQTRLWSA-N 497.639 3.843 0 50 JHAA CS(=O)(=O)Nc1cccc(C2=NN(S(=O)(=O)c3cccc(F)c3)[C@H](c3cccs3)C2)c1 170618253 CUECZYZEGVGNIO-IBGZPJMESA-N 479.580 3.799 0 50 JHAA CCN1C(=O)[C@]2(c3ccccc31)[C@@H]1C(=O)N(c3ccc(C)cc3Br)C(=O)[C@H]1[C@H]1CCCN12 248111618 SQMDTXRIWXMHHW-VWEIPLKFSA-N 494.389 3.603 0 50 JHAA COc1cc([C@@H](CC(=O)NCc2ccco2)c2c(O)c3ccccc3oc2=O)cc(OC)c1OC 253470737 BTTQLFCYEZXJPL-GOSISDBHSA-N 479.485 3.956 0 50 JHAA COc1ccc([C@H](CNC(=O)CN2CCC[C@@]3(CCN(C)C3)C2)c2c[nH]c3ccccc23)cc1 1875331942 GKGZLLHPIFMZFC-CUBQBAPOSA-N 460.622 3.842 0 50 JHAA COC(=O)c1ccccc1S(=O)(=O)N1CCC(c2nc(-c3ccc(Cl)cc3F)no2)CC1 2325850114 MFCIWPUMSLGFRB-UHFFFAOYSA-N 479.917 3.884 0 50 JHAA O=C(Nc1ccccc1)c1ccccc1OCc1ccc(S(=O)(=O)N2CCOCC2)cc1 1124724 UYFJHLJZBHDZSQ-UHFFFAOYSA-N 452.532 3.539 0 50 JHAA COc1ccc(-c2ccnc(-n3ncc(C(=O)N(C)Cc4csc(C)n4)c3C)n2)cc1F 12150620 NWNONOMAGQCIPJ-UHFFFAOYSA-N 452.515 3.823 0 50 JHAA Cc1ccc(N2CCN(C(=O)CC[C@H]3CN(Cc4cccnc4)CC[C@H]3N3CCCC3)CC2)cc1 12183202 KUXPZYRFAWYAMD-XTEPFMGCSA-N 475.681 3.805 0 50 JHAA COCCSc1ncc(-c2cccc(OC)c2)c([C@@H]2CCCN(C(=O)[C@@H]3CCCN(C)C3)C2)n1 12190212 KZRMPNOTYNFDKU-NHCUHLMSSA-N 484.666 3.939 0 50 JHAA O=C1CC[C@](CCC(=O)N2CCC[C@H](C(=O)c3cccnc3)C2)(Cc2ccc(Cl)cc2)N1 12201939 SYZQIDLEMRNDIS-CPJSRVTESA-N 453.970 3.828 0 50 JHAA COCC(=O)Nc1cc(C(=O)NCCc2cccs2)c2c(c1)ncn2CCc1ccccc1 12242405 WHRMDGWPJCLINH-UHFFFAOYSA-N 462.575 3.898 0 50 JHAA O=C(c1ccc(N2CCC(NCCc3ccc(C(F)(F)F)cc3)CC2)cc1)N1CCOCC1 12244195 MBQJQHXLPBCWML-UHFFFAOYSA-N 461.528 3.979 0 50 JHAA CN(CCc1ccccn1)C(=O)CC[C@H]1CN(Cc2ccc(Cl)cc2)CC[C@H]1N1CCOCC1 14880562 QJDQDFXCPLKUAV-JYFHCDHNSA-N 485.072 3.739 0 50 JHAA CC1(C)C[C@H](C(=O)NCc2nnc(SCc3ccncc3)n2Cc2ccccc2)CCO1 14882531 MMFXSUQDUGXLRU-HXUWFJFHSA-N 451.596 3.835 0 50 JHAA COCc1c(C(=O)N(C)[C@@H](C)c2ccon2)cnn1-c1ncc2c(n1)-c1ccccc1CCC2 14990942 JUZQKJPDKGQCOI-INIZCTEOSA-N 458.522 3.786 0 50 JHAA CCNC(=O)c1cn(CC(C)C)cc(C(=O)N2CCC[C@@]3(CCCN(Cc4ccccc4)C3)C2)c1=O 15000208 JFKSWACUULOUIO-GDLZYMKVSA-N 492.664 3.772 0 50 JHAA O=C(C(c1ccccc1)c1ccccc1)N1CCN(C[C@H](O)COc2cccc3ncccc23)CC1 26180140 KLWUUPVJTLHYIM-VWLOTQADSA-N 481.596 3.951 0 50 JHAA investigational CCOC(=O)C1=C(C)N=c2s/c(=C/c3c(F)cccc3Cl)c(=O)n2[C@H]1c1ccc(OC)cc1 33922222 JAPONOSCCAMQCA-SRKIZSPNSA-N 486.952 3.599 0 50 JHAA O=C(Nc1ccc(Br)cc1)c1cccc(NC(=O)[C@@H]2[C@H]3C[C@H]4OC(=O)[C@@H]2[C@H]4C3)c1 38007305 MZXNDSNXHPTWHJ-GMVCYHGDSA-N 455.308 3.838 0 50 JHAA CCN(CC)C(=O)N1CCC(C(=O)Nc2ccc(S(=O)(=O)Nc3ccc(C)cc3)cc2)CC1 59749722 WKOKHKNVIRQPNJ-UHFFFAOYSA-N 472.611 3.908 0 50 JHAA CCOc1ccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@@H]5[C@H]6CC[C@@H](C6)[C@H]5C4=O)c(C)c3)CC2=O)cc1 239174363 PXEAQMINOWRTGR-BNCYKHGJSA-N 502.567 3.888 0 50 JHAA CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCC(=O)N[C@@H]3CCC[C@H](C)[C@H]3C)n2C)c1 239338976 LNHBAUOXYFWXOY-SQGPQFPESA-N 493.699 3.546 0 50 JHAA Cc1cc(C)c2c(c1)[C@]1(C(=O)N2)[C@@H]2C(=O)N(c3ccccc3C(F)(F)F)C(=O)[C@H]2[C@@H]2CCCN21 248343147 ZVENPOCPTBEMON-GSRZOBFVSA-N 469.463 3.753 0 50 JHAA NC(=O)[C@H]1CCCN(Cc2ccc3c(c2)CN(Cc2ccc(OC(F)(F)F)cc2)CCO3)C1 299769573 YIQWGMLEAXOJFP-IBGZPJMESA-N 463.500 3.677 0 50 JHAA CCO[C@H]1[C@H](NC(=O)c2cccnc2)c2ccccc2C12CCN(C(=O)Cc1csc(C)n1)CC2 299773927 GRLMQUBCYAPJBP-RPBOFIJWSA-N 490.629 3.839 0 50 JHAA CCN(CC)S(=O)(=O)c1cc(C(=O)Nc2cc(-c3ccc(OC)cc3)ncn2)ccc1F 1875356994 VGBYOBMYLUGHDB-UHFFFAOYSA-N 458.515 3.574 0 50 JHAA CCN(CC)S(=O)(=O)c1ccc2nc(NC(=O)COc3ccc(Cl)cc3)sc2c1 950371 WZJCTASRMODUIX-UHFFFAOYSA-N 453.973 3.998 0 50 JHAA COc1ccc(OC)c(N(CC(=O)Nc2ccccc2OC)S(=O)(=O)c2ccc(C)cc2)c1 1115598 VXEDDNGLPZEHIG-UHFFFAOYSA-N 470.547 3.855 0 50 JHAA CC(=O)Nc1ccc(NC(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccc(F)cc2)cc1 1142391 PWRKPJPNKNXLOF-UHFFFAOYSA-N 455.511 3.614 0 50 JHAA O=C(Nc1nnc(-c2ccccc2)s1)c1cc(S(=O)(=O)N2CCOCC2)c(Cl)cc1Cl 1152294 IKIUPKGKSCTCCV-UHFFFAOYSA-N 499.401 3.785 0 50 JHAA CC[C@@H](C)NC(=O)c1ccccc1NC(=O)CN(c1ccc(Br)c(C)c1)S(C)(=O)=O 2879335 DPFVMFVCVWDCGA-OAHLLOKOSA-N 496.427 3.691 0 50 JHAA COC(=O)[C@@H](NC(=O)[C@@H](CSCc1ccccc1)NC(=O)OCc1ccccc1)C(C)C 5062892 SBLPZHPLTZEJGD-RTWAWAEBSA-N 458.580 3.529 0 50 JHAA CSc1cccc(NC(=O)CN2C(=O)CCc3cc(S(=O)(=O)N4CCCCC4)ccc32)c1 8608052 USSGVMFWRNEPHB-UHFFFAOYSA-N 473.620 3.501 0 50 JHAA COc1ccccc1N1CCN(C2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)CC1 8666212 JPWJXSIDSZJDAS-UHFFFAOYSA-N 465.619 3.824 0 50 JHAA CCC[C@@]1(C2CCN(C(=O)/C=C/c3ccccc3F)CC2)NC(=O)N(CC[C@@H]2CCCN2C)C1=O 11782708 KIHGJCMJORNRQZ-BDZIVLFASA-N 484.616 3.653 0 50 JHAA Cc1cn2cc(CNC(=O)c3ccc(CN4CCC(Cc5ccccc5)CC4)[nH]c3=O)nc2s1 11789847 YLELPPARHAOOPT-UHFFFAOYSA-N 475.618 3.777 0 50 JHAA CCC[C@]1(C2CCN(C(=O)Cc3ccc(Cl)cc3)CC2)NC(=O)N(CC[C@@H]2CCCN2C)C1=O 11967977 NKKAHKLANYCFRC-BKMJKUGQSA-N 489.060 3.696 0 50 JHAA COC(=O)c1cc(CNC(=O)c2cccc(OC)c2)cc(NS(=O)(=O)c2ccccc2Cl)c1 12218018 SQAFXXHHDKBGAL-UHFFFAOYSA-N 488.949 3.866 0 50 JHAA CC(C)NC(=O)c1cn(C2CCCC2)cc(C(=O)N2CCC(O)(c3ccc(Cl)cc3)CC2)c1=O 12333487 ZFTYNSNVAZIEJP-UHFFFAOYSA-N 486.012 3.879 0 50 JHAA CCC[C@@]1(C2CCN(C(=O)[C@@H](C)Oc3ccccc3)CC2)NC(=O)N(Cc2ccco2)C1=O 14879288 SJCOKVPLKGWLBP-CJAUYULYSA-N 453.539 3.576 0 50 JHAA CC[C@@H](O)C1CCN(C(=O)C[C@@]2(c3ccccc3Cl)CC(=O)N(C3CCCC3)C2=O)CC1 14989124 BYXHBECXMPWRMN-BWKNWUBXSA-N 461.002 3.679 0 50 JHAA COCc1c(C(=O)NC[C@@H]2CCCN3CCCC[C@H]23)cnn1-c1nccc(-c2ccccc2F)n1 15007291 HUUZTHKAPFFQHH-FDDCHVKYSA-N 478.572 3.609 0 50 JHAA CS(=O)(=O)Nc1cc(CNCc2c(F)cccc2Cl)cc(C(=O)N2CCCCC2)c1 19227131 PSXSVXPVVRDANY-UHFFFAOYSA-N 453.967 3.767 0 50 JHAA COc1ccc(C2(C(=O)N[C@H]3CC[C@@H](n4cc(C(=O)NC(C)C)nn4)CC3)CCCC2)cc1 244874208 WWNPWYPCJCNZKP-BGYRXZFFSA-N 453.587 3.537 0 50 JHAA COc1cc([C@@H](CC(=O)NCc2ccco2)c2c(O)c3ccccc3oc2=O)cc2c1OCO2 253471472 TUZFFUIVEYXTNO-QGZVFWFLSA-N 463.442 3.667 0 50 JHAA CCCC[C@@H](OC(=O)c1cccc(S(=O)(=O)N2CCCC[C@@H]2C)c1)C(=O)Nc1cc(C)on1 923760779 NAMYRUPDGAKBEC-OXJNMPFZSA-N 477.583 3.900 0 50 JHAA COc1ccc([C@H](CN=c2[nH]nc(-c3ccco3)cc2C(F)(F)F)N2CCOCC2)cc1OC 1875258406 DAGFVWZRDBVVTF-SFHVURJKSA-N 478.471 3.680 0 50 JHAA COc1ccc([C@@H]2C[C@H](C(F)(F)F)n3nc(C(=O)NCc4cn(C)nc4C)cc3N2)cc1OC 647009 OKFUNQZGOAYLBI-HNAYVOBHSA-N 478.475 3.533 0 50 JHAA CCOc1ccc(NC(=O)CSc2nnc(CNC(=O)c3ccccc3Cl)n2C)cc1 687502 XDLGCPGUUOVOFH-UHFFFAOYSA-N 459.959 3.528 0 50 JHAA COC(=O)c1ccccc1NC(=O)CSc1nnc([C@@H](NC(=O)c2cccc(C)c2)C(C)C)n1C 1122766 MILUCJBHZVIYNW-NRFANRHFSA-N 495.605 3.768 0 50 JHAA 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3.843 0 50 JHAA O=C(O)CCC(CCC(=O)O)(CCC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21 38335948 DEILWPSAZJGRAT-UHFFFAOYSA-N 469.490 3.858 0 50 JHAA CCOC(=O)c1cnn(-c2cc(=O)n(C)c3ccccc23)c1CNC[C@H]1C[C@H]2C=C[C@H]1C21CC1 104499100 FFKNXJYLZZEONW-DBXWQHBBSA-N 458.562 3.593 0 50 JHAA Fc1cccc(-n2cnc3c(NCc4nc5c(F)c(F)ccc5[nH]4)nc(N4CCOCC4)nc32)c1 202060564 CEBMEQPREMCWOL-UHFFFAOYSA-N 480.454 3.558 0 50 JHAA in-vitro CC[C@]1(C(=O)c2ccccc2)[C@H]2c3cc(Br)ccc3OC(=O)[C@]21C(=O)N1CCOCC1 229881586 TWWVNHQBPPSVEJ-CTUHWIOQSA-N 484.346 3.590 0 50 JHAA CCOc1ccc(N2C[C@H](C(=O)Oc3cccc(N4C(=O)[C@@H]5CC[C@H](C)C[C@H]5C4=O)c3)CC2=O)cc1 239212622 TUZCWSSTLFAZAL-ZERDBPEESA-N 490.556 3.969 0 50 JHAA Cc1oc(-c2ccccc2NS(=O)(=O)Cc2ccccc2)nc1CNC(=O)[C@@H]1CCCCN1C 299755205 BEVKXNITWXKCGR-QHCPKHFHSA-N 482.606 3.692 0 50 JHAA O=C(CC1CCCCC1)Nc1nc2c(s1)C(=O)C[C@@H](C(=O)N1CCN(Cc3ccccn3)CC1)C2 299780723 BAHKHHCFHQAIGZ-IBGZPJMESA-N 495.649 3.537 0 50 JHAA CCN1CCN(c2ccc(CNC(=O)Nc3ncc(Cc4ccc(C)cc4)s3)cn2)CC1 1875253071 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COC(=O)[C@@](NC(=O)Cc1ccccc1)(Nc1ccc(OC(F)(F)F)cc1)C(F)(F)F 3622378 OAIMOSVXBHNNOH-KRWDZBQOSA-N 450.335 3.788 0 50 JHAA Cc1ccc2c(c1)c1c(c(=O)n(Cc3ccccc3)c(=O)n1CC(=O)Nc1ccccc1F)n2C 8591917 OMNLDNPDTDPHLK-UHFFFAOYSA-N 470.504 3.789 0 50 JHAA CCCC[C@@H](CC)CNC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc2c(c1)CCC(=O)N2 9611454 UHVYKTNURGVIEN-DVECYGJZSA-N 485.650 3.794 0 50 JHAA CC[C@@H](NC(=O)c1cn(CCOC)cc(C(=O)NCC2CCCCC2)c1=O)c1cccs1 12005410 BQTGAXKLPYBEJE-HXUWFJFHSA-N 459.612 3.747 0 50 JHAA CC(C)CCNC(=O)c1cn(CC(C)C)cc(C(=O)N[C@@H](C)c2nc3ccccc3[nH]2)c1=O 12151199 WSTIUXYTSKSYCK-KRWDZBQOSA-N 451.571 3.648 0 50 JHAA COc1ccc(C[C@]2(CCC(=O)N3CCC[C@H](OCc4ccccc4)C3)CCC(=O)N2)cc1OC 12202821 SCMFVULJUDNZPV-NEKDWFFYSA-N 480.605 3.883 0 50 JHAA CN1CCC[C@@H](CNC(=O)c2cc(NC[C@H]3CC=CCC3)cc(S(=O)(=O)NC(C)(C)C)c2)C1 14539574 FKMZUGRADZPTIS-PMACEKPBSA-N 476.687 3.603 0 50 JHAA CC(C)CCN1C(=O)N(CCN(C)C)C(=O)C12CCN(C/C(Cl)=C/c1ccccc1)CC2 14751148 VJXOMWKQODYXJV-PYCFMQQDSA-N 461.050 3.973 0 50 JHAA CCN1CCCC[C@H]1C(=O)N1CCC(n2nccc2NC(=O)CCCc2ccccc2)CC1 15066802 CUCISIJYGPJQNB-QHCPKHFHSA-N 451.615 3.882 0 50 JHAA CCc1ccc(N(CC(=O)N2CCN(c3ccccc3OC)CC2)S(=O)(=O)c2ccccc2)cc1 16161617 VQCHBCCVVCKZDH-UHFFFAOYSA-N 493.629 3.802 0 50 JHAA CSc1ccc(C[C@@]2(CCC(=O)NCC3(N4CCOCC4)CCCCCC3)CCC(=O)N2)cc1 19741501 XPKCOYXGKLLKLK-AREMUKBSSA-N 487.710 3.921 0 50 JHAA COc1cccc(CN2CCN(c3cccc4c3C(=O)N([C@H](C)c3nccs3)C4=O)CC2)c1 55225549 JWZOIWBEQKDDPD-QGZVFWFLSA-N 462.575 3.831 0 50 JHAA CCOc1ccccc1N1CCN(S(=O)(=O)c2cc(Br)c(C)cc2C)CC1 170623960 CRRMPEAVDLYTDH-UHFFFAOYSA-N 453.402 3.976 0 50 JHAA O=C1[C@H]2[C@@H]3C=C[C@@H]([C@@H]4C(=O)N(c5ccccc5Cl)C(=O)[C@H]34)[C@H]2C(=O)N1c1ccccc1Cl 239402715 RCHOPRLASICRFS-SSYCLKDWSA-N 467.308 3.721 0 50 JHAA CCOC(=O)[C@@H](Cc1ccccc1Cl)NC(=O)C[C@H](NC(C)=O)c1ccc(Br)cc1 2325850743 GSQXPTJUJWWHFT-VQTJNVASSA-N 495.801 3.960 0 50 JHAA CNC(=O)C[C@@H](CC(C)C)NC(=O)[C@@H](CCC1CCCCC1)NC(=O)c1ccc2[nH]c(O)cc2c1 2325870175 MCESBDABBCGZLL-FYYLOGMGSA-N 484.641 3.999 0 50 JHAA CCOc1ccc(N(CC(=O)NCc2ccccc2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1 2812943 TWBFSBSRZVADRU-UHFFFAOYSA-N 484.574 3.614 0 50 JHAA COc1ccc(S(=O)(=O)N(CC(=O)NCCC2=CCCCC2)c2ccccc2OC)cc1 2813420 URHATRNHJZLIGE-UHFFFAOYSA-N 458.580 3.906 0 50 JHAA COCCCN1C(=O)C[C@](CC(=O)N2CC[C@@H](c3ccc(F)cc3)C2)(c2ccccc2Cl)C1=O 11788657 MRKKEFBMRYFDOA-NIYFSFCBSA-N 486.971 3.919 0 50 JHAA Cc1nc2ccccc2n1CCC(=O)N1CCC([C@@]2(C)NC(=O)N(Cc3ccsc3)C2=O)CC1 11789435 YZFDGVKKOLXHFA-RUZDIDTESA-N 479.606 3.546 0 50 JHAA COCCN1C(=O)N[C@](Cc2cccc(OC)c2)(C2CCN(CCCc3ccccc3)CC2)C1=O 11910846 FOPISDFAAWJGOC-MUUNZHRXSA-N 479.621 3.520 0 50 JHAA O=C(C[C@@]1(c2ccccc2F)CC(=O)N(C2CCCCC2)C1=O)N(CC1CC1)C[C@H]1CCCO1 12053308 MPDLCLXRSFNMRK-ZBLYBZFDSA-N 470.585 3.963 0 50 JHAA O=C(Cc1ccc(N2CCNC2=O)cc1)NCCN1Cc2ccccc2O[C@H](c2ccccc2F)C1 14988280 AKCKWQWKQNCZMY-SANMLTNESA-N 488.563 3.650 0 50 JHAA CCOC(=O)C1CCN(C(=O)c2cnn(-c3nccc(-c4cc(C)sc4C)n3)c2COC)CC1 14989809 AMJNSXHGPSSOBN-UHFFFAOYSA-N 483.594 3.569 0 50 JHAA CC(=O)c1ccc(C(=O)N2CCC3(CC2)C[C@H]3C(=O)N2CCN(C3CCCCC3)CC2)s1 14996460 AJPQGBPYNBQGOP-FQEVSTJZSA-N 457.640 3.670 0 50 JHAA COc1ccccc1Cn1cnc2sc3c(c2c1=O)CC[C@H](NCC1(O)CCCCC1)C3 15004261 RLARIPQDXZFLTI-SFHVURJKSA-N 453.608 3.657 0 50 JHAA Cc1c(Cl)ccc2c1NC(=O)[C@@]21[C@@H]2C(=O)N(c3cccc(Cl)c3)C(=O)[C@H]2[C@@H]2CCCN21 252517572 LVJRPHZSTWKCLS-ORQYLMBXSA-N 456.329 3.733 0 50 JHAA CC(=O)Nc1cc(C(=O)N(C)CCCN2CCCCC2)cc2ncn(CCc3ccccn3)c12 299764239 YSCKXKCEQRPHKZ-UHFFFAOYSA-N 462.598 3.580 0 50 JHAA Cc1nn(Cc2ccccc2)c(C)c1[C@H]1COCCN1C(=O)CNC(=O)c1c(F)cccc1Cl 1875309398 NXYYWUUXCMQBGI-OAQYLSRUSA-N 484.959 3.671 0 50 JHAA Cc1cc(NC(=O)NC[C@@](C)(O)c2cccc(F)c2)ccc1NC(=O)c1cccc(S(C)(=O)=O)c1 1875326826 ODOPLEZKHCDDHN-RUZDIDTESA-N 499.564 3.819 0 50 JHAA C[C@H](c1ccccc1)N1C[C@@H](C(=O)NS(=O)(=O)c2ccc(SC(F)(F)F)cc2)CC1=O 2325820013 XXVHOVMSYBVEPT-HIFRSBDPSA-N 472.510 3.713 0 50 JHAA C[C@@H](N[C@@H](c1cc(F)cc(Br)c1)C1CC1)C(=O)N1CCN(c2ccccn2)CC1 2325827316 BUKIIQDQYRTAIN-QVKFZJNVSA-N 461.379 3.761 0 50 JHAA COc1ccccc1NC(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(OC)c(OC)c1 854502 OWDYUXSHWIYQLK-UHFFFAOYSA-N 470.547 3.855 0 50 JHAA CCOc1ccc(CCNC(=O)CSc2nnnn2-c2ccccc2Cl)cc1OCC 1075078 ILISNTZGVYQNTO-UHFFFAOYSA-N 461.975 3.564 0 50 JHAA Cc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc(C)c(C)c3C)[C@@H](C)C2)c(C)c1C 2502304 HIXFOJDWMBINMA-KRWDZBQOSA-N 464.653 3.621 0 50 JHAA COc1cc2nc(-c3ccccc3)c(CNCc3ccc(S(N)(=O)=O)cc3)cc2c(OC)c1OC 11881896 JLLYCSFFBWFETP-UHFFFAOYSA-N 493.585 3.865 0 50 JHAA CCCN(CC1CC1)C(=O)[C@H]1CCCN(c2cccc3c2C(=O)N(Cc2ccncc2)C3=O)C1 11910733 AWZWAWUBQNNESR-NRFANRHFSA-N 460.578 3.743 0 50 JHAA C[C@]1(C2CCN(C(=O)c3ccc4ccccc4n3)CC2)NC(=O)N(C2Cc3ccccc3C2)C1=O 12100057 YCDLZLMPRNNHBE-MUUNZHRXSA-N 468.557 3.565 0 50 JHAA Cc1ccc(CCC(=O)N2CCc3c(c(C(=O)N(C)Cc4cscn4)nn3CC3CC3)C2)cc1 14534076 OMFPCEAMVLNHNA-UHFFFAOYSA-N 477.634 3.848 0 50 JHAA COCCn1c(C(=O)OC)c(NC(=O)Cc2ccccc2)c2cc(NCc3ccco3)cnc21 14536262 ABBPJCJHWOCPBE-UHFFFAOYSA-N 462.506 3.856 0 50 JHAA COCC(=O)Nc1cc(C(=O)N(C)[C@H](C)c2nccs2)c2c(c1)nc(-c1ccncc1)n2C 14883381 XBVYOOCEESTQDN-CQSZACIVSA-N 464.551 3.510 0 50 JHAA Cc1nonc1CNC(=O)[C@@H]1C[C@H](Sc2ccccn2)CN1Cc1ccccc1C(F)(F)F 14887990 JLSSGMUEXMPABT-LPHOPBHVSA-N 477.512 3.843 0 50 JHAA CCOc1ccccc1N(CC(=O)NCCSCc1ccco1)S(=O)(=O)c1ccccc1 15919424 DHXLVBKBSKZPFB-UHFFFAOYSA-N 474.604 3.923 0 50 JHAA CCOC(=O)C1CCN(C(=O)CN(c2cc(Cl)ccc2Cl)S(=O)(=O)c2ccccc2)CC1 16425167 YATSKRIJSRUJBJ-UHFFFAOYSA-N 499.416 3.990 0 50 JHAA CCOC(=O)c1ccc(N2C(=O)C[C@@H](N3CCC(Nc4ccc(Cl)cc4)CC3)C2=O)cc1 18271586 DXQLJVWDBKADBC-OAQYLSRUSA-N 455.942 3.725 0 50 JHAA COc1ccc([C@@H]2[C@@H]3C(=O)N(c4ccc(F)cc4)C(=O)[C@@H]3ON2c2ccccc2)c(OC)c1OC 226886455 CPFPTKVDOSSGQS-YZUZCNPQSA-N 478.476 3.903 0 50 JHAA COc1cc(OC)c([C@@H]2[C@@H]3C(=O)N(c4cccc(F)c4)C(=O)[C@@H]3ON2c2ccccc2)cc1OC 226889255 RHPRQVORZDVIRZ-RBZQAINGSA-N 478.476 3.903 0 50 JHAA O=C(Oc1cccc(N2C(=O)[C@@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c1)[C@@H]1CC(=O)N(c2ccc(Cl)cc2)C1 239248170 YGCTVPQCRPGDFU-NXEUSJOTSA-N 476.916 3.610 0 50 JHAA COc1ccc(-c2ccc(S(=O)(=O)NC(C)(C)C)cc2)c(S(=O)(=O)NC(C)(C)C)c1 1775967687 MNQWBHVJOJBPQB-UHFFFAOYSA-N 454.614 3.516 0 50 JHAA O=C(NCc1nccc(O)n1)N1CCC[C@]2(CCN(Cc3ccc(Cl)c(Cl)c3)C2)C1 1857531662 QHHDFZDBYSWSIB-OAQYLSRUSA-N 450.370 3.687 0 50 JHAA O=C(Cn1ccc2ccc(Br)cc21)NCC(=O)N[C@H]1C[C@@H]1c1ccccc1OC(F)F 1875325693 SSTCIKJEVAQXMY-SJORKVTESA-N 492.320 3.794 0 50 JHAA COc1nc(C)ccc1C(=O)N1CCC[C@@H](N(C)C(=O)c2c(Cl)cncc2Cl)CC1 1875326974 UVZOQSKAYVZIEB-CQSZACIVSA-N 451.354 3.867 0 50 JHAA O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)c1cccc(C(F)(F)F)c1)c1cccs1 1875334427 NSIVTRBPPMCZDT-OALUTQOASA-N 462.493 3.958 0 50 JHAA O=C1COC[C@@H](C[C@H]2CN(CC(=O)N3c4ccccc4CCc4ccccc43)c3ccccc32)N1 1875347842 XTWOHOJPSOUYQW-XZOQPEGZSA-N 467.569 3.959 0 50 JHAA CCn1c(CN(C)C(=O)CSCC(=O)N(C)Cc2nc3ccccc3n2CC)nc2ccccc21 2325721729 PBELBDAIIAODQK-UHFFFAOYSA-N 492.649 3.776 0 50 JHAA COc1ccc(C(=O)N(Cc2ccccc2)Cc2cccc(C(N)=O)c2)c(N)c1Br 2325853366 NFUPBUITWPSPDT-UHFFFAOYSA-N 468.351 3.981 0 50 JHAA COc1ccc(Cl)cc1N(CC(=O)Nc1ccc2c(c1)OCO2)S(=O)(=O)c1ccccc1 656467 ZGYSGIYKAVUVOR-UHFFFAOYSA-N 474.922 3.911 0 50 JHAA in-vitro COC(=O)c1ccccc1NC(=O)CN(c1ccc(Cl)c(C(F)(F)F)c1)S(C)(=O)=O 1194002 ZDMODSNSNHKPPT-UHFFFAOYSA-N 464.849 3.550 0 50 JHAA O=C(O)CCCNC(=O)/C(=C\c1ccc(Cl)cc1)NC(=O)c1ccccc1Br 2895488 IZXLOZOYCVLULX-SFQUDFHCSA-N 465.731 3.854 0 50 JHAA O=C(Cn1cccn1)N1CCOc2c(cc(-c3nc4ccccc4s3)cc2O[C@@H]2CCOC2)C1 11869544 WEAGDJMZJBFZFT-LJQANCHMSA-N 476.558 3.749 0 50 JHAA COc1ccc(CN2CCC(c3nnc(SCCN4CCCCC4)n3C)CC2)c(OC)c1OC 11968113 GIMXNLCNBCCMMS-UHFFFAOYSA-N 489.686 3.799 0 50 JHAA CO[C@H](C(=O)Nc1ccnn1C1CCN(C(=O)c2cc(C(C)C)no2)CC1)c1ccccc1 12025155 YQZYFIQDFRDNDH-QFIPXVFZSA-N 451.527 3.798 0 50 JHAA CC[C@]1(C2CCN(Cc3cc(OC)ccc3OC)CC2)NC(=O)N(Cc2ccc3c(c2)OCO3)C1=O 12039422 KNBXBRXVPBZLKQ-HHHXNRCGSA-N 495.576 3.545 0 50 JHAA CCN1CCC(N2CCC3(CC2)C(=O)N(Cc2ccc4ccccc4c2)C(=O)N3CCCOC)CC1 14531592 UHCUEWMQTYWOJK-UHFFFAOYSA-N 492.664 3.959 0 50 JHAA C[C@H](c1ccccn1)N(C)C(=O)c1cc(NC[C@@H]2CC=CCC2)cc(S(=O)(=O)N(C)C)c1 14733235 GQBMQWKAOILULP-RTBURBONSA-N 456.612 3.933 0 50 JHAA COCCN1C(=O)N[C@@](Cc2ccccc2Cl)(C2CCN(C(=O)c3cc(C)cc(C)c3)CC2)C1=O 14887184 HZYVHQDWLKWJJP-MHZLTWQESA-N 498.023 3.989 0 50 JHAA O=C(NCCc1nnc(SC[C@H]2CCCO2)n1-c1ccccc1F)c1ccccc1-n1cccn1 14887349 HJYYOQQQHMYDIP-GOSISDBHSA-N 492.580 3.836 0 50 JHAA Cc1ccc(OCCN(C)C(=O)C[C@@]2(c3ccccc3)CC(=O)N(CCc3ccccn3)C2=O)cc1 15000582 JIFCPDFVCQCOPM-LJAQVGFWSA-N 485.584 3.557 0 50 JHAA O=C(NC(=S)Nc1ccc(Cl)c(C(=O)O)c1)c1ccc(I)cc1 16193261 KYGYOAHPLOUASP-UHFFFAOYSA-N 460.680 3.770 0 50 JHAA CS(=O)(=O)N1CCN(c2ccccc2NC(=O)c2cccc3c(Br)cccc23)CC1 16248538 MCYKLWQQWBUOAF-UHFFFAOYSA-N 488.407 3.936 0 50 JHAA CCCCCCc1nc2ccccc2c(=O)n1NC(=O)c1c(O)c2cccc3c2n(c1=O)CCC3 100662884 MDSODQQABSRCGF-UHFFFAOYSA-N 472.545 3.870 0 50 JHAA COc1cc([C@@H]2[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]3ON2c2ccccc2)cc(OC)c1OC 139892237 FSBDGZNSDPHVCN-JBRSBNLGSA-N 474.513 3.759 0 50 JHAA CSCC[C@H](NC(=O)CC[C@@H]1N=C(O)N(c2ccccc2)C1=O)c1nc2ccccc2[nH]1 252479736 BLYGUSPBRCQDGS-OALUTQOASA-N 451.552 3.583 0 50 JHAA COc1c(Cl)cc(NC(=O)C2CCN(C3=NS(=O)(=O)c4ccccc43)CC2)cc1Cl 751193087 WXSDQOVGHPGBBX-UHFFFAOYSA-N 468.362 3.802 0 50 JHAA COc1ccc(-c2oc3c(=O)cc(C)oc3c2CC(=O)NCc2nccc(OC)c2OC)cc1 824692064 ALYLSVMIBKDYIP-UHFFFAOYSA-N 464.474 3.641 0 50 JHAA biogenic COc1ccc([C@@H](O)CNC(=O)COc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1OC 1875309060 PATKIERGWCRRDB-HNNXBMFYSA-N 467.362 3.970 0 50 JHAA CCOC(=O)c1ccc(NC(=O)COc2ccc(S(=O)(=O)Nc3ccc(C)cc3)cc2)cc1 2887202 UBNWZEFABJEPMK-UHFFFAOYSA-N 468.531 3.990 0 50 JHAA Cn1c(=O)c2cc(C(=O)NCCCN3CCN(c4ccc(F)cc4)CC3)sc2c2ccccc21 8596085 DJQNOBAWIQJWJJ-UHFFFAOYSA-N 478.593 3.834 0 50 JHAA O=C(CCSc1nnc(NC(=O)CCn2c(=O)oc3ccccc32)s1)Nc1ccccc1 9226882 OQUKKRFWYAYJLV-UHFFFAOYSA-N 469.548 3.596 0 50 JHAA COc1ccc(NC(=O)CN(C2CCCCC2)S(=O)(=O)c2ccc(OC)c(OC)c2)c(OC)c1 9720752 WORNXNSLQWQUBS-UHFFFAOYSA-N 492.594 3.683 0 50 JHAA C[C@H](NC(=O)c1ccco1)c1nnc2n1CCN(Cc1ccc3c(c1)Cc1ccccc1-3)CC2 11965296 WSMDUXRQRLJYDJ-SFHVURJKSA-N 453.546 3.992 0 50 JHAA CC[C@@]1(C2CCN(C(=O)c3ccc(C)cc3C)CC2)NC(=O)N(CCc2scnc2C)C1=O 11996448 VLWKGRXEGBAYFA-VWLOTQADSA-N 468.623 3.864 0 50 JHAA O=C(NCCc1c[nH]c2ccccc12)[C@H]1CC12CCN(C(=O)c1cccc(-n3cccn3)c1)CC2 12039935 OOPOXLDGAIHLKT-XMMPIXPASA-N 467.573 3.955 0 50 JHAA CC(=O)Nc1cc(C(=O)NCc2ccccc2-n2cncn2)c2c(c1)nc(C)n2Cc1ccccc1 12097689 UIMSXLBWPJEZQD-UHFFFAOYSA-N 479.544 3.862 0 50 JHAA COC[C@@H](C)Nc1cnc2c(c1)c(NC(=O)[C@H]1CCCO1)c(C(=O)OC)n2CCc1ccccc1 14533664 WJHLWVWCVYHGMH-DYESRHJHSA-N 480.565 3.630 0 50 JHAA CCN1C(=O)N(C2Cc3ccccc3C2)C(=O)C12CCN(Cc1cccn1-c1cccnc1)CC2 14538315 MFIFRHOSXPGKPZ-UHFFFAOYSA-N 469.589 3.658 0 50 JHAA COc1ccc(CN2C[C@@H](C(=O)NC3CC3)C[C@@H](C(=O)Nc3ccc4c(c3)CCC4)C2)cc1OC 14745234 WNQVTNQZPZONKM-FCHUYYIVSA-N 477.605 3.548 0 50 JHAA Cc1cc(C)cc(C(=O)N[C@@H](CC(C)C)c2nnc3n2CCN(Cc2ccc(CO)o2)CC3)c1 20601707 ZWLTZDHQWYPZLM-QHCPKHFHSA-N 465.598 3.556 0 50 JHAA Cc1nn(CCNC(=O)c2cc3c(C(F)(F)F)nn(C)c3s2)c(C)c1Br 20606996 OZWLYWHBHRFDKP-UHFFFAOYSA-N 450.284 3.659 0 50 JHAA CCOC(=O)[C@H]1CCCN(C2CCN([C@@H]3CCC(=O)N(Cc4ccc(F)cc4F)CC3)CC2)C1 39552565 AZVMLDYPRIKOQK-RBBKRZOGSA-N 477.596 3.585 0 50 JHAA CN(Cc1ccc2nccnc2c1)Cc1nnc(SCCCO)n1-c1cccc(Cl)c1 55308189 TUHUQOYYIHEPAV-UHFFFAOYSA-N 454.987 3.970 0 50 JHAA O=C(NCc1cccc(Cl)c1)C1CCN(C(=O)c2ncn3c2CO[C@@H](c2ccccc2)C3)CC1 169758705 VQBYPQLCIKPPLF-HSZRJFAPSA-N 478.980 3.977 0 50 JHAA CCOc1ccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@@H]5CC[C@@H](C)C[C@H]5C4=O)cc3)CC2=O)cc1 239173974 PALNRDLUJQCCEN-MCJPXMOYSA-N 490.556 3.969 0 50 JHAA COCCCN1C(=O)[C@@H]2[C@@H](C(=O)c3ccccc3)N3c4ccc(Br)cc4C=C[C@@H]3[C@@H]2C1=O 247819425 CLHIUAVAKWREBE-MLNNCEHLSA-N 495.373 3.554 0 50 JHAA COc1ccc(F)c(C[C@]2(CCC(=O)N3CCN([C@@H]4CCc5ccccc5C4)CC3)CCC(=O)N2)c1 299763877 GHVGKRFYIFABNA-FUFSCUOVSA-N 493.623 3.508 0 50 JHAA CN(C)c1nc(CN[C@H](CO)C[C@H](O)c2ccccc2)c(Cl)n1-c1ccc(Br)cc1 2325860472 JCBONXLXPYYQEI-PXNSSMCTSA-N 493.833 3.928 0 50 JHAA COc1ccccc1N1CCN(C(=O)CN(c2cccc(C)c2)S(=O)(=O)c2ccccc2)CC1 832120 HKJDNHNFPVDVED-UHFFFAOYSA-N 479.602 3.548 0 50 JHAA CCc1nnc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Br)cc3)cc2)s1 846564 JOZHWTKZRYCORB-UHFFFAOYSA-N 467.370 3.916 0 50 JHAA COC(=O)C1=C(C)N=c2s/c(=C\c3ccc(Cl)cc3)c(=O)n2[C@@H]1/C=C/c1ccccc1 2346454 XXZUQAHVZWAWDQ-QJDXCEMRSA-N 450.947 3.727 0 50 JHAA COc1ccc(CCNC(=O)[C@@H](C)Sc2nnnn2-c2cccc3ccccc23)cc1OC 2886358 DRUCXXQNYXTHEG-MRXNPFEDSA-N 463.563 3.672 0 50 JHAA O=C(CN(CCc1ccccc1)S(=O)(=O)c1cc(Cl)ccc1Cl)NC[C@H]1CCCO1 8396009 KVISOVIBAQTPRQ-GOSISDBHSA-N 471.406 3.522 0 50 JHAA CCc1nc2cc(C(=O)N(C)CCN(CC)CC)cc(NC(=O)c3ccccc3OC)c2n1C 11789080 HAQACQGYBSZWGL-UHFFFAOYSA-N 465.598 3.810 0 50 JHAA COc1cc(CN(Cc2cccnc2)S(=O)(=O)c2ccccc2)ccc1O[C@H]1CCOC1 11881214 OZXQQVCTZIINNK-NRFANRHFSA-N 454.548 3.649 0 50 JHAA COc1ccc([C@]2(CC(=O)N(CC3CC3)C[C@H]3CCCO3)CC(=O)N(CCC(C)C)C2=O)cc1 11967699 MPVMSWRTOQUUNR-KCWPFWIISA-N 470.610 3.546 0 50 JHAA CSc1ccccc1C(=O)NCc1c(C)ncc2c1CCN(C(=O)[C@H]1COc3ccccc3O1)C2 11975184 LXWZKDQRXWSPAI-XMMPIXPASA-N 489.597 3.767 0 50 JHAA COC(=O)c1c(OCCCc2ccccc2)cc(=O)n2c1CCN(C(=O)c1ccc(F)cc1F)CC2 12154852 GEIUWOAXDMTQFG-UHFFFAOYSA-N 496.510 3.623 0 50 JHAA CN(C)CCN1C(=O)N[C@@](CCc2ccccc2)(C2CCN(C(=O)C3(C)CCCCC3)CC2)C1=O 12164335 NLUKZLGFHOXIIL-NDEPHWFRSA-N 482.669 3.680 0 50 JHAA COC(=O)c1[nH]c2ccccc2c1NC(=O)c1cc(S(=O)(=O)N(C)C)c(Cl)cc1Cl 12413986 GGQNDBNFEQFBKR-UHFFFAOYSA-N 470.334 3.764 0 50 JHAA COc1cccc(Cn2nc(C(=O)N3CCC[C@H](O)C3)c3c2CCN(C2CCCCCC2)C3)c1 14542579 MHLAEZJRUHYMGZ-QFIPXVFZSA-N 466.626 3.618 0 50 JHAA O=C(Nc1ccc2c(c1)OCCO2)[C@@H]1CCCN(S(=O)(=O)c2ccc3ccccc3c2)C1 16475456 RKLWYKUICABMAC-LJQANCHMSA-N 452.532 3.650 0 50 JHAA COc1ccc(N2C(=O)[C@H]3[C@@H](c4cccnc4)N(c4ccc(Br)cc4)O[C@H]3C2=O)cc1 229979018 FFBHEJYHCCZFAR-PWRODBHTSA-N 480.318 3.904 0 50 JHAA O=C(c1cc(-c2ccccc2)nc2ccccc12)N1CCN(Cc2nnnn2-c2ccccc2)CC1 728153147 MHWCUXAYAKUHAA-UHFFFAOYSA-N 475.556 3.836 0 50 JHAA O=C(c1ccccn1)N1CCN(C(=O)c2cc(-c3ccco3)nc3onc(-c4ccco4)c23)CC1 1875255664 DXBLVRKFUVXTNP-UHFFFAOYSA-N 469.457 3.736 0 50 JHAA CC1(C)Cc2cc(C(=O)N[C@H]3C[C@@H]4CN(c5ccccn5)CCN4C3=O)sc2-c2ccccc21 1875267142 MGNCWIYWEMSVMW-NQIIRXRSSA-N 472.614 3.863 0 50 JHAA O=C(c1ccc2nn[nH]c2c1)N1CCCC[C@H](Nc2cc(-c3ccccc3)nc3ccnn23)C1 1875361056 PCMJGFLRYWPAML-IBGZPJMESA-N 452.522 3.774 0 50 JHAA O=C1CCC(=O)N1C[C@H](O)Cn1c2ccc(Br)cc2c2cc(Br)ccc21 626489 OQYNXWDLDUGDLB-CYBMUJFWSA-N 480.156 3.829 0 50 JHAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3c(OC)ccc4ccccc34)c(=O)n2[C@H]1c1ccccc1 2075566 TXBSEWVXISJPHV-ZDQFFALBSA-N 484.577 3.960 0 50 JHAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)cc3)c(=O)n2[C@H]1c1ccc(SC)cc1 2532988 NPCNOTSOLVEFNN-PZHBDVNGSA-N 480.611 3.529 0 50 JHAA COc1ccc(N(CC(=O)NCCC2=CCCCC2)S(=O)(=O)c2ccccc2)cc1OC 2814753 CMSLEPYZYQDJDG-UHFFFAOYSA-N 458.580 3.906 0 50 JHAA COc1ccc(CCNC(=O)CN(c2ccccc2F)S(=O)(=O)c2ccc(C)cc2)cc1 2968777 LXPZURRQENKUIC-UHFFFAOYSA-N 456.539 3.697 0 50 JHAA CC[C@@H](C)CC(=O)N1CCc2c(sc(S(=O)(=O)Nc3ccccc3C)c2C(=O)OC)C1 11912294 XLCMSDJSPKULLJ-CQSZACIVSA-N 464.609 3.965 0 50 JHAA CCC[C@]1(C2CCN(C(=O)Cc3ccc4ccccc4c3)CC2)NC(=O)N(C[C@H]2CCCO2)C1=O 12161475 ZVPQULHNEAUIQU-UFHPHHKVSA-N 477.605 3.891 0 50 JHAA Cc1ncsc1CCC(=O)N1CCC([C@]2(CCC(C)C)NC(=O)N(Cc3ccccn3)C2=O)CC1 12191651 AVSQNOQARKZBNX-SANMLTNESA-N 497.665 3.945 0 50 JHAA CC(=O)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)Nc2cccc(C)c2)cn3C2CC2)CC1 12422097 LRNLSEYGTZFLOI-UHFFFAOYSA-N 462.525 3.705 0 50 JHAA CCOC(=O)c1nn(Cc2ccccn2)c2c1CN(C(=O)CCc1c[nH]c3ccccc13)CC2 14748010 KIVQYXPMIYYELG-UHFFFAOYSA-N 457.534 3.502 0 50 JHAA COc1ccc(CN2CCC(C(N)=O)CC2)cc1OC[C@H]1CCCN(C(=O)C2CCCCC2)C1 14979224 RHXURPOXGNRTIU-NRFANRHFSA-N 471.642 3.590 0 50 JHAA COc1ccccc1N1CCN(c2nc(CNS(=O)(=O)c3ccsc3)nc3ccccc23)CC1 14992511 UAVGPZGEPUNHFL-UHFFFAOYSA-N 495.630 3.505 0 50 JHAA Cc1ccc(C)c(CN2CCC(O)(c3ccc4oc(C(=O)NC[C@@H]5COCCO5)cc4c3)CC2)c1 14993124 JQDIOYBPZWIGBH-XMMPIXPASA-N 478.589 3.678 0 50 JHAA CN(CCn1cccn1)C(=O)C1CCN(c2cccc3c2C(=O)N(C2CCCCCC2)C3=O)CC1 14994666 NTODKCZUHMHTAO-UHFFFAOYSA-N 477.609 3.577 0 50 JHAA Cc1cccc(N2CCN(C(=O)c3cn(C(C)C)cc(C(=O)NC4CCCCCC4)c3=O)CC2)n1 15006321 LDVUFTDEJHSHKG-UHFFFAOYSA-N 479.625 3.548 0 50 JHAA C[C@@H](c1ccon1)N(C)C(=O)COc1ccc(-c2ccc(F)cc2)cc1CN1CCN(C)CC1 23339325 DNSDTCKODXIZLV-IBGZPJMESA-N 466.557 3.827 0 50 JHAA O=C1C[C@H](N2CCC(c3nc4ccccc4[nH]3)CC2)C(=O)N1c1ccc(Br)cc1 95399212 WTACKLVAAUGWTN-IBGZPJMESA-N 453.340 3.837 0 50 JHAA O=C(COc1ccc2occ(-c3ccc(Br)s3)c2c1)N[C@H]1CCS(=O)(=O)C1 218256655 BIXUSURIOWREKP-NSHDSACASA-N 470.366 3.606 0 50 JHAA COc1ccc([C@@H]2[C@@H](C(=O)NC[C@@H]3CCCN4CCCC[C@H]34)c3ccccc3C(=O)N2C)cc1 253411210 OILQJUJLILEBSB-KBCQWCIPSA-N 461.606 3.986 0 50 JHAA biogenic Cc1ccc(C)c(N2CCN(C(=O)C[C@]3(c4ccccc4)CC(=O)N(Cc4ccncc4)C3=O)CC2)c1 299756321 GNQYEVJIJHEEEI-SSEXGKCCSA-N 496.611 3.634 0 50 JHAA Cc1ccc(N2CCCN(C(=O)CN3C(=O)N[C@@](C)(c4ccc5ccccc5c4)C3=O)CC2)cc1 917824926 ZRFJRHVIXZNVSP-NDEPHWFRSA-N 470.573 3.654 0 50 JHAA O=C1Nc2ccccc2[C@H]1C1CCN(C(=O)c2ccc3c(=O)n4c(nc3c2)CCCCC4)CC1 1321424065 DKTUPSRTUXCMLC-XMMPIXPASA-N 456.546 3.711 0 50 JHAA O=C(COC(=O)CNC(=O)Cc1cccc2ccccc12)NCCc1cccc2ccccc12 1875254907 OIFRZDKVGWHCCB-UHFFFAOYSA-N 454.526 3.554 0 50 JHAA Cn1ccnc1[C@H](NC(=O)C(=O)N[C@H](c1ccc(Cl)cc1)c1nccn1C)c1ccc(Cl)cc1 2325788890 POLKNRYHFVAYLD-WOJBJXKFSA-N 497.386 3.572 0 50 JHAA CC(=O)Oc1c(Br)cc(N(C(C)=O)S(=O)(=O)c2ccccc2)cc1Br 822141 GFAFYSJQGZQQAU-UHFFFAOYSA-N 491.157 3.879 0 50 JHAA Cc1nc2ccccc2n1C[C@@H](O)COc1ccc(OC[C@H](O)Cn2c(C)nc3ccccc32)cc1 898720 QIMMPMWCSKTYHY-FGZHOGPDSA-N 486.572 3.883 0 50 JHAA O=C(c1ccco1)N1CCN(C(=O)c2cnn3c(C(F)(F)F)cc(-c4cccs4)nc23)CC1 1061598 SYBYWWNIQFUGAT-UHFFFAOYSA-N 475.452 3.668 0 50 JHAA CCOC(=O)c1c(NC(=O)CSc2nnc3c(n2)[nH]c2ccccc23)sc2c1CCC2 2751052 NEGRPJUAHKWJAE-UHFFFAOYSA-N 453.549 3.964 0 50 JHAA COc1cccc(C[C@@H](C2CCN(C(=O)[C@H]3C[C@@H]4C=C[C@H]3C4)CC2)N(C)C(=O)c2ccn(C)n2)c1 12123369 CFAINDICAZKTJG-VAVFWORHSA-N 476.621 3.563 0 50 JHAA CN(C(=O)c1ccn(C)n1)[C@@H](Cc1ccccc1)C1CCN(C(=O)c2ccc(-n3ccnc3)cc2)CC1 12150564 CEPRQLILXUNEPF-MHZLTWQESA-N 496.615 3.842 0 50 JHAA CO[C@H]1[C@H](NC(=O)c2ccncc2)c2ccccc2C12CCN(C(=O)CCc1scnc1C)CC2 12181308 NUIVNIQSWARHFP-RPBOFIJWSA-N 490.629 3.839 0 50 JHAA Cc1cn([C@@H]2C[C@@H](O)[C@@H](COC(c3ccccc3)(c3ccccc3)c3ccccc3)O2)c(=O)[nH]c1=O 12958901 FZDHVUVGQXVYOP-CYXNTTPDSA-N 484.552 3.502 0 50 JHAA biogenic COCCCN1C(=O)N(Cc2ccccc2)C(=O)C12CCN(Cc1cccn1-c1cccnc1)CC2 14535032 YIRIVBRFMXIJIF-UHFFFAOYSA-N 487.604 3.708 0 50 JHAA COC[C@@H]1CCCCN1C(=O)C[C@@]1(c2ccc(-c3ccccc3)cc2)CC(=O)N(C2CC2)C1=O 14887714 LTANQYLWQYVOBB-CUBQBAPOSA-N 460.574 3.930 0 50 JHAA CCOC(=O)[C@H]1CCCCN1Cc1cccc(OC2CCN(S(=O)(=O)c3cccs3)CC2)c1 15004712 AIHLWJIAWUMHDI-JOCHJYFZSA-N 492.663 3.898 0 50 JHAA COc1ccc(C(=O)CSc2nc3ccc(I)cc3c(=O)[nH]2)cc1C 16399394 WCSLZLLRYUBSGF-UHFFFAOYSA-N 466.300 3.820 0 50 JHAA COc1ccc([C@H]2Cn3cnc(C(=O)N4CCC(C(=O)NCc5ccc(C)cc5)CC4)c3CO2)cc1 169758876 YYNGCHSJQSNIMX-RUZDIDTESA-N 488.588 3.640 0 50 JHAA COc1ccc([C@@H]2Cn3cnc(C(=O)N4CCC(C(=O)N[C@H](C)c5ccccc5)CC4)c3CO2)cc1 169765346 CFUQFNAPOQLCSI-CLOONOSVSA-N 488.588 3.893 0 50 JHAA O=C(COC(=O)C1CCC(N2C(=O)[C@H]3[C@H]4C=C[C@@H]([C@H]5C[C@H]54)[C@H]3C2=O)CC1)c1ccc(Cl)cc1 239415429 ULPMKBURUDFFBO-KGMMRGTOSA-N 467.949 3.678 0 50 JHAA CN1CC(S(=O)(=O)c2ccccc2)=C[C@@H](S(=O)(=O)c2ccccc2)[C@H]1c1ccccc1 252426843 OBEIGWGIISAECN-DNQXCXABSA-N 453.585 3.873 0 50 JHAA CCC(CC)N1C[C@@H]2NC(=O)CN(C)C(=O)c3ccc(C)c(c3)Oc3cccc(c3)CO[C@H]2C1 952861857 CJWODXZESZAMSB-ZCYQVOJMSA-N 465.594 3.747 0 50 JHAA COc1cc(CN(CCN(C)C)Cc2cnc(C)[nH]2)ccc1OCc1cccc(C(=O)O)c1 1704313147 HBLAOUHLBVCPDN-UHFFFAOYSA-N 452.555 3.568 0 50 JHAA Cc1ccc(CNC(=O)N2CCC(NC(=O)Nc3ccc(F)cc3)CC2)c(-n2cc(Cl)cn2)n1 1875316397 NNRQHYHVBUDOHK-UHFFFAOYSA-N 485.951 3.864 0 50 JHAA Cc1nn(-c2ccccn2)c2nc(C3CC3)cc(C(=O)NCC[C@@](O)(c3ncco3)C(F)(F)F)c12 1875333176 GPLMFOKTTYFOOH-JOCHJYFZSA-N 486.454 3.559 0 50 JHAA CN1CC[C@@H](NC(=O)N[C@@H]2CCN(C)[C@H]2c2ccc(F)c(F)c2)[C@@H]1c1ccc(F)c(F)c1 2325780704 JEFLFRDSHCISHB-CZYKHXBRSA-N 450.480 3.733 0 50 JHAA CCOc1ccc(NC(=O)C2=C(C)NC(=S)N[C@H]2c2cc(OC)c(OC)c(OC)c2)cc1 708946 FUUNPHXNNPHXQZ-FQEVSTJZSA-N 457.552 3.543 0 50 JHAA Cc1c(Cl)cccc1NC(=O)CN(c1ccc(I)cc1)S(C)(=O)=O 1115668 VSBNKCNWYIFXRP-UHFFFAOYSA-N 478.739 3.658 0 50 JHAA COC(=O)c1cc(C(=O)NC(=S)Nc2cc(C)c(C)cc2Br)cc(C(=O)OC)c1 1123384 WSZGDIDTJKCXGZ-UHFFFAOYSA-N 479.352 3.766 0 50 JHAA COC(=O)C1=CN(c2ccc(C(=O)OC)cc2)C=C(C(=O)OC)C1c1ccc(Br)cc1 2845088 IAGOCKXECMPFDJ-UHFFFAOYSA-N 486.318 3.953 0 50 JHAA CC(C)CNS(=O)(=O)c1ccc(CCC(=O)N2CCN(c3cccc(Cl)c3)CC2)cc1 8430332 IBXBEGHEJVSNFH-UHFFFAOYSA-N 464.031 3.556 0 50 JHAA CCOC(=O)[C@@H]1CCCN(C2CCN([C@H]3CCC(=O)N(Cc4ccc(C)cc4)CC3)CC2)C1 11911309 HMULRVUDBWOQGL-RPWUZVMVSA-N 455.643 3.616 0 50 JHAA O=C(c1cccc(N2CCCC2=O)c1)N1CC[C@H]2[C@H](CCC(=O)N2CCc2ccccc2F)C1 12042959 OAMDWNQZYBWGDE-QPPBQGQZSA-N 463.553 3.648 0 50 JHAA CCn1c(-c2cccnc2)nc2cc(NC(=O)COC)cc(C(=O)NCCc3ccc(F)cc3)c21 12099294 UGDZDFVAQZGWOK-UHFFFAOYSA-N 475.524 3.815 0 50 JHAA COCc1ccc(CN2CCC3(CC2)C(=O)N(C2Cc4ccccc4C2)C(=O)N3CC(C)C)o1 14530797 QIJBEAUBRONLPP-UHFFFAOYSA-N 465.594 3.848 0 50 JHAA Cc1cc(C)cc(C(=O)N2CCC([C@@]3(Cc4ccc(F)cc4)NC(=O)N([C@@H]4CCOC4)C3=O)CC2)c1 14992563 KKEMUSQRXVJNMU-UFHPHHKVSA-N 493.579 3.617 0 50 JHAA CC(C)Cn1cc(C(=O)NCCN2CCC(c3ccccc3)CC2)c(=O)c(C(=O)N2CCCCC2)c1 14992946 OMLRQNXAJLTFOG-UHFFFAOYSA-N 492.664 3.740 0 50 JHAA CCCCOc1ccc(/C=c2/sc3n(c2=O)[C@@H](c2cccs2)C(C(=O)OC)=C(C)N=3)cc1OC 16700098 VGBCJWDPSRIHGB-FGGAIWKESA-N 498.626 3.657 0 50 JHAA CCOC(=O)c1cc(C)nc2c1c(=O)n(Cc1nc(-c3ccc(C(C)C)cc3)oc1C)c(=O)n2C 20168583 RHAMGDWTKSFQMF-UHFFFAOYSA-N 476.533 3.715 0 50 JHAA COc1cc(=O)n2c(c1C(=O)N(C)[C@@H](C)c1ccco1)CCN(Cc1ccc(F)c(F)c1)CC2 20207794 MMZSJXTTXIFQOF-INIZCTEOSA-N 471.504 3.620 0 50 JHAA O=C(COc1ccc(Cl)c(Cl)c1)NCCNC(=O)c1nc(-c2ccc(Cl)cc2)no1 20479139 WRLKGGLBESMHDI-UHFFFAOYSA-N 469.712 3.622 0 50 JHAA O=C(NCCc1ccc(F)cc1)[C@@H]1C[C@H](n2cnnn2)CN1Cc1ccc(-c2ccccc2)cc1 64006807 JLOFRXFFOZJWMQ-UIOOFZCWSA-N 470.552 3.654 0 50 JHAA O=C(NCc1cc(F)ccc1F)C1CCN(C(=O)c2ncn3c2CO[C@H](c2ccc(F)cc2)C3)CC1 169758624 BSMNHSHKTHBRCB-QHCPKHFHSA-N 498.505 3.741 0 50 JHAA Cc1cc(C)cc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@@H]5CC=CC[C@H]5C4=O)cc3)CC2=O)c1 239038460 DFUSCVDKBDVIJB-SXSPYAJSSA-N 458.514 3.718 0 50 JHAA CC[C@H](C)c1ccc(S(=O)(=O)N2CCN([C@@H](C)C(=O)N3c4ccccc4C[C@H]3C)CC2)cc1 248154379 CRHSPDIGGUBTPP-HBMCJLEFSA-N 469.651 3.873 0 50 JHAA CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)N1c2ccccc2N=C(O)[C@H]1C(C)C)C(=O)O 253487879 SKMDVYIUSMYINZ-CMKODMSKSA-N 460.575 3.859 0 50 JHAA CC(C)(C)OC(=O)N1CCC=C(C(=O)N[C@@H]2CCN(c3ccc(Cl)cc3F)C2=O)CC1 1170838475 XOVCAYNIAVUTTE-QGZVFWFLSA-N 451.926 3.658 0 50 JHAA CN(C)CCn1cnc2cc(NC(=O)[C@H]3CC[C@H](CN4Cc5ccccc5C4=O)CC3)ccc21 1775942369 FTQLDLRBOMXWIK-MXVIHJGJSA-N 459.594 3.999 0 50 JHAA O=S1(=O)CCC[C@H](n2nc(-c3ccc(N4CCCCC4)cc3)nc2[C@H]2CC23CCOCC3)C1 1875348973 IXMVZZOTWSRBOI-FCHUYYIVSA-N 470.639 3.969 0 50 JHAA O=C(CCc1ncc(-c2ccc(Cl)cc2Cl)o1)NC1(C(=O)O)CC(O)(C(F)(F)F)C1 2325824260 WHULCJDOLQNGSY-UHFFFAOYSA-N 467.227 3.608 0 50 JHAA O=S(=O)(c1ccc2nc(O)nc(O)c2c1)N(Cc1ccccc1)C[C@H](O)c1cccc(Cl)c1 2325869015 WBFWXJVELXJQJP-NRFANRHFSA-N 485.949 3.619 0 50 JHAA CCCc1c(C(=O)OCc2nc3ccc(C(=O)OC)cc3[nH]2)nnn1-c1cccc(Cl)c1 2325870626 HQFMIBBHDMOXGO-UHFFFAOYSA-N 453.886 3.893 0 50 JHAA O=C(COc1ccc(Cl)cc1)N[C@@H]1CCCC[C@H]1NC(=O)COc1ccc(Cl)cc1 672779 LEQBLXABXPRPMF-WOJBJXKFSA-N 451.350 3.995 0 50 JHAA CC(C)(C)CC(=O)N1CCC([C@]2(c3ccccn3)NC(=O)N(CCc3cccs3)C2=O)CC1 11790488 RJJREUIVDLTNBR-RUZDIDTESA-N 468.623 3.808 0 50 JHAA O=C(NCCN1CCOCC1)c1nn2c(C(F)(F)F)cc(-c3ccc(Cl)cc3)nc2c1Cl 13634523 YWCCECNGTZUNNT-UHFFFAOYSA-N 488.297 3.784 0 50 JHAA CC1=NN(C(=O)c2ccn(COc3ccc(Cl)cc3Br)n2)[C@](O)(C(F)F)C1 13960104 YVJPCOQBKIAXKV-MRXNPFEDSA-N 463.666 3.511 0 50 JHAA O=C1CN(C(=O)CCc2ccccn2)C[C@@H](OCc2cccc(F)c2)CN1CCc1ccccc1 14754029 ALOPUMWXXLRWIN-SANMLTNESA-N 475.564 3.652 0 50 JHAA O=C(NCc1cccs1)[C@@H]1C[C@H](n2cnnn2)CN1Cc1cccc(Oc2ccccc2)c1 14982521 IUHXZEIBNGKJKA-CVDCTZTESA-N 460.563 3.659 0 50 JHAA O=c1c2c3c(sc2ncn1Cc1cccc(F)c1)C[C@H](N1CCN(c2ccccn2)CC1)CC3 14990715 ULYKUDGECOPSTP-HXUWFJFHSA-N 475.593 3.720 0 50 JHAA COc1ccc(C(=O)N(Cc2cc3cc4c(cc3nc2N(C)C)OCO4)C[C@H]2CCCO2)c(OC)c1 14993130 ZIVFHRSRXNPJSB-HXUWFJFHSA-N 493.560 3.868 0 50 JHAA CCOC(=O)c1ccc(NC(=O)CN(C2CCCCC2)S(=O)(=O)c2ccc(F)cc2)cc1 15229009 FXRMBGOCMVQKHR-UHFFFAOYSA-N 462.543 3.965 0 50 JHAA COc1ccc(CN[C@@H]2C[C@@H](C(=O)NCCc3ccc4c(c3)OCO4)N(C(C)C)C2)c2ccccc12 23361781 NALLILJYBUZMEP-RDGATRHJSA-N 489.616 3.877 0 50 JHAA C[C@@H](C(=O)Nc1ccc(Cl)cn1)n1cc([C@@](C)(O)c2ccccc2Br)nn1 2325776363 DMPBCQFHIAPLHD-VOJFVSQTSA-N 450.724 3.545 0 50 JHAA O=C1N[C@H](Cc2c[nH]c3ccc(Br)cc23)C(=O)N1c1ccc(Cn2ccnc2)cc1 2325872721 KVDCAVVHSVPSBM-HXUWFJFHSA-N 464.323 3.843 0 50 JHAA CS(=O)(=O)N(CC(=O)Nc1ccc(Br)cc1F)c1ccc(F)c(Cl)c1 1064778 HLLIQQQEBZJHIK-UHFFFAOYSA-N 453.692 3.785 0 50 JHAA COc1ccc(OC)c(N(CC(=O)NCc2ccccc2C)S(=O)(=O)c2ccccc2)c1 1173739 WFZNGYLFGCCILI-UHFFFAOYSA-N 454.548 3.524 0 50 JHAA COc1cc(C=O)cc(I)c1OS(=O)(=O)c1ccc(Cl)cc1 2142344 OZRGEJWCRXVQNJ-UHFFFAOYSA-N 452.653 3.533 0 50 JHAA COc1cc([C@H](c2c(O)n[nH]c2C)c2c(C)n[nH]c2O)ccc1OC(=O)c1ccc(F)cc1 8383847 UAYJECIKVKBOQY-UHFFFAOYSA-N 452.442 3.708 0 50 JHAA CCc1ccc(NS(=O)(=O)c2ccc3[nH]cc(C(=O)N4CCCCCC4)c(=O)c3c2)cc1 8595130 WWCMCMXAWXMBFB-UHFFFAOYSA-N 453.564 3.908 0 50 JHAA CCOc1ccccc1CNC(=O)CCc1c(C)nn(-c2ccc(N3CCCCC3)nn2)c1C 8605659 PRGAANGFYUETKB-UHFFFAOYSA-N 462.598 3.917 0 50 JHAA COc1ccc(CNC(=O)CCCN2C(=O)CSc3c2c(C)nn3-c2ccccc2)cc1 8605889 GVLVLFCHYXYWBA-UHFFFAOYSA-N 450.564 3.725 0 50 JHAA COC(=O)[C@](NC(=O)c1ccc(OC)cc1)(Nc1ccc(OC(F)(F)F)cc1)C(F)(F)F 8855116 KSYAKGYIORDJJT-QGZVFWFLSA-N 466.334 3.867 0 50 JHAA CCN(CC)C[C@H](CN1CCCC1=O)Sc1nc2ccccc2c(=O)n1-c1ccccc1 9439176 CKRZRXXPADPFOR-HXUWFJFHSA-N 450.608 3.811 0 50 JHAA CCCC[C@@H](CC)CNC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)c1ccc2c(c1)CCC(=O)N2 9611452 UHVYKTNURGVIEN-NTKDMRAZSA-N 485.650 3.794 0 50 JHAA CCN(CC)CC(=O)Nc1ccc(-c2ccc(NC(=O)CN(CC)CC)c(OC)c2)cc1OC 10150506 XCLUCCKTHXCGGE-UHFFFAOYSA-N 470.614 3.931 0 50 JHAA CCOC(=O)c1ccc(NC(=O)CCN2C(=O)S/C(=C/c3ccc(OC)c(OC)c3)C2=O)cc1 11691735 UWRHQXDENNRKBJ-XSFVSMFZSA-N 484.530 3.946 0 50 JHAA O=C(NCc1nccs1)c1nn(Cc2ccccc2)c2c1CN(C(=O)c1ccsc1)CC2 14743717 XDHQJMOXXHUQBJ-UHFFFAOYSA-N 463.588 3.578 0 50 JHAA CCOC(=O)c1nn(Cc2ccccn2)c2c1CN(C(=O)[C@@H]1CCCc3c1[nH]c1ccccc31)CC2 14748914 RTLGYFNLEOLPDP-OAQYLSRUSA-N 483.572 3.989 0 50 JHAA O[C@H](CN1CCNCC1)Cn1c2ccc(Br)cc2c2cc(Br)ccc21 19535059 KUUJEXLRLIPQQJ-OAHLLOKOSA-N 467.205 3.586 0 50 JHAA in-vitro Cn1nc(C(F)(F)F)c2cc(C(=O)Nc3nc4ccccc4n3CCN3CCOCC3)sc21 20616003 NEVZIQDPOVGWNZ-UHFFFAOYSA-N 478.500 3.588 0 50 JHAA O=C1NCCCC[C@H]1N(Cc1ccc(Br)cc1)S(=O)(=O)c1ccc(Cl)cc1 43131739 KTCJYACFOQWRDO-GOSISDBHSA-N 471.804 3.962 0 50 JHAA O=C(CCN1Cc2ccccc2O[C@@H](c2ccccc2)C1)NC[C@H]1CCCN(c2ncccn2)C1 244774148 POPZLTKPBAXHCT-ATIYNZHBSA-N 471.605 3.835 0 50 JHAA Cc1nn(C)c2nc(-c3ccccc3)cc(C(=O)N[C@H]3CCCN(C(=O)c4ccccc4)C3)c12 1318125209 ZRBWEWWBPDOROX-NRFANRHFSA-N 453.546 3.978 0 50 JHAA CC(C)[C@@H](CN(C)Cc1ccccc1)NC(=O)N1CCN(Cc2cnn(C(C)(C)C)c2)CC1 1875334059 WOMJUSLLHZCMIQ-XMMPIXPASA-N 454.663 3.622 0 50 JHAA Cc1[nH]c2ncnc(N3C[C@]45CCCC[C@@]4(CN(C(=O)c4ccc6n[nH]cc6c4)C5)C3)c2c1C 1875358935 NRQWZTITNDRCSN-UIOOFZCWSA-N 455.566 3.974 0 50 JHAA Cc1cc(S(N)(=O)=O)ccc1CNC(=O)Nc1ccc(Cl)c(C(=O)NCc2cccs2)c1 1875362246 XQNXYAWOIRNPHW-UHFFFAOYSA-N 493.010 3.609 0 50 JHAA Cc1cc(S(N)(=O)=O)ccc1Cn1c(O)nc2ccc(Oc3ccc(Cl)cc3)cc2c1=O 2325871299 HBDQBPXABYQNAU-UHFFFAOYSA-N 471.922 3.552 0 50 JHAA CC(=O)c1ccc(NC(=O)CN2C(=O)[C@@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)cc1 990752 KXXIXHQPTDQXSM-CVQXOBEKSA-N 450.494 3.720 0 50 JHAA O=S(=O)(N[C@@H]1CCCC[C@H]1NS(=O)(=O)c1ccc(Cl)cc1)c1ccc(Cl)cc1 1146214 RJMOLQXQAHVQER-QZTJIDSGSA-N 463.408 3.561 0 50 JHAA COc1ccccc1NS(=O)(=O)c1cc(S(=O)(=O)Nc2ccccc2OC)c(C)cc1C 1226913 SPASDIWYZSHOSJ-UHFFFAOYSA-N 476.576 3.922 0 50 JHAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3c[nH]c4ccccc34)c(=O)n2[C@H]1c1ccc(Cl)cc1 2075661 QBLJOOORDZKAKW-AFHVAHMMSA-N 477.973 3.933 0 50 JHAA O=C(CSc1oc(-c2cccs2)nc1S(=O)(=O)c1ccccc1)NC[C@@H]1CCCO1 2461016 GORLXPLEHHXWKZ-AWEZNQCLSA-N 464.590 3.623 0 50 JHAA CCS(=O)(=O)Nc1cc(C(=O)N[C@H](C)c2c(C)nn(C)c2C)c2c(c1)nc(-c1ccccc1)n2C 11784617 YXFHINNXPWPCSY-OAHLLOKOSA-N 494.621 3.843 0 50 JHAA COc1ccc([C@]2(CC(=O)N3CCC[C@H](COc4ccccc4F)C3)CC(=O)N(C3CC3)C2=O)cc1 11881193 GYYFMXBIJOYIJU-VKGTZQKMSA-N 494.563 3.701 0 50 JHAA O=C(c1ccc2ccccc2c1)N1CCC([C@]2(c3ccccn3)NC(=O)N(C[C@H]3CCCO3)C2=O)CC1 11983006 JAXUYXKGTZZBCQ-FUFSCUOVSA-N 498.583 3.713 0 50 JHAA O=C(c1cscn1)N1CCOc2ccc(CN3CCC(Oc4cccnc4)CC3)cc2C1 12022223 YCSCKUJSINSQFV-UHFFFAOYSA-N 450.564 3.616 0 50 JHAA COCc1c(C(=O)N(C)CCc2ccccn2)cnn1-c1ncc2c(n1)-c1ccccc1CCC2 12243542 MLSQRWGSBULRLD-UHFFFAOYSA-N 468.561 3.674 0 50 JHAA C[C@H](C(=O)OCC(=O)c1ccc(F)cc1)N1C(=O)[C@@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O 12381079 MSAZDZBIZLUYOL-QIVAEQKXSA-N 483.495 3.832 0 50 JHAA CCN(CC)C(=O)[C@H]1CCCN(C(=O)CC[C@@]2(Cc3cccc4ccccc34)CCC(=O)N2)C1 14880298 QKIRZIVPBILBRC-NEKDWFFYSA-N 463.622 3.918 0 50 JHAA Cc1ccccc1C[C@@H](C1CCN(C(=O)[C@@H](C)Oc2ccccc2)CC1)N(C)C(=O)Cn1cccn1 14958760 QZACCVZZNBMXRH-KCWPFWIISA-N 488.632 3.967 0 50 JHAA CCOC(CCn1c(SCC(=O)NCCc2ccccc2)nc2ccccc2c1=O)OCC 16266951 GHNLZOIDWCAQLB-UHFFFAOYSA-N 469.607 3.637 0 50 JHAA O=S(=O)(c1ccccc1)c1nnn2c1nc(NCc1ccc3c(c1)OCO3)c1sccc12 20516287 ORYYYNMZZWSKOX-UHFFFAOYSA-N 465.516 3.513 0 50 JHAA O=C(NCC1CCCCC1)C1CCN(C(=O)c2ncn3c2CO[C@@H](c2ccc(F)cc2)C3)CC1 169758603 OYEKEVYXEALQFN-HSZRJFAPSA-N 468.573 3.842 0 50 JHAA O=C(CN1C(=O)N[C@H](c2ccccc2Cl)C2=C1COC2=O)Nc1ccccc1C(F)(F)F 169764767 LPZZJRCWURCJLD-GOSISDBHSA-N 465.815 3.875 0 50 JHAA CS(=O)(=O)Nc1ccccc1C1=NN(S(=O)(=O)c2cccc(Cl)c2)[C@H](c2ccco2)C1 225498537 IYCCDLRQSCQYQL-IBGZPJMESA-N 479.967 3.845 0 50 JHAA O=C1[C@@H]2[C@@H]3CCCN3[C@]3(C(=O)Nc4ccc(Br)cc43)[C@H]2C(=O)N1c1ccccc1Cl 229894942 JCNKXIRUUSCPLN-FBAVSBLXSA-N 486.753 3.534 0 50 JHAA COc1ccc2[nH]c3c(c2c1)CCC[C@H]3NC(=O)CN1C=Cc2cc(OC)c(OC)cc2CC1=O 253414100 WMBNMVLHAXSYLQ-JOCHJYFZSA-N 475.545 3.743 0 50 JHAA biogenic Cc1csc(=O)n1CC(=O)OCC(=O)N1N=C2/C(=C\c3ccco3)CCC[C@@H]2[C@H]1c1ccco1 253417042 XLWQKRODWPTBNO-UBBVJIRJSA-N 481.530 3.771 0 50 JHAA COc1cc([C@@H](CC(=O)Nc2ccc(F)cc2)c2c(O)cc(C)oc2=O)cc(OC)c1OC 253471269 OOYVLEPBGLYAEP-QGZVFWFLSA-N 457.454 3.979 0 50 JHAA O=C(NCc1ccc(F)cc1)C1CCN(C(=O)c2nnn3c2CO[C@H](c2ccc(Cl)cc2)C3)CC1 263619665 ZXDZYMUQHYEVHR-QFIPXVFZSA-N 497.958 3.511 0 50 JHAA CC(=O)N[C@H](Cc1c[nH]c2cc(F)ccc12)C(=O)N[C@H](CCCCC(=O)O)c1ccccc1 1875334290 ISGOWSTUUMGMQD-FYYLOGMGSA-N 453.514 3.857 0 50 JHAA O=C(NC[C@@H](NC(=O)[C@@]1(c2ccccc2)CCOC1)c1ccccc1)c1cccc2[nH]ncc12 1875361624 XBOAAWVXYZXCLO-SQHAQQRYSA-N 454.530 3.509 0 50 JHAA CCOc1ccccc1N(CC(=O)N1CCc2ccccc2C1)S(=O)(=O)c1ccccc1 869369 LLBYHMBOUKCETP-UHFFFAOYSA-N 450.560 3.866 0 50 JHAA COc1ccc(C2N(S(=O)(=O)c3ccc(C)cc3)CCN2S(=O)(=O)c2ccc(C)cc2)cc1 1027062 HQAHYSOWCWTZRN-UHFFFAOYSA-N 486.615 3.706 0 50 JHAA CCOC(=O)c1c(NC(=O)CSc2nnc(Cn3nccc3C)o2)sc2c1CC[C@@H](C)C2 2809273 KQVOCLLEIJRPQY-GFCCVEGCSA-N 475.596 3.717 0 50 JHAA CCC(=O)N[C@@H]1c2ccccc2C2(CCN(Cc3ccc(Sc4nncn4C)o3)CC2)[C@H]1OC 11966557 HEQLGBHFZVYMHN-PKTZIBPZSA-N 481.622 3.689 0 50 JHAA CN(C)CCn1cnc2sc3c(c2c1=O)CC[C@H](NCc1cccc(OC(F)(F)F)c1)C3 12190422 OVUCPJASMXPZBZ-HNNXBMFYSA-N 466.529 3.565 0 50 JHAA Cc1ccc(-c2ccc(C(=O)N3CCc4nnc(CNC(=O)COc5ccccc5)n4CC3)cc2)cc1 12279930 OORIDKYTDAUURV-UHFFFAOYSA-N 495.583 3.647 0 50 JHAA Cc1cccc(CNC(=O)[C@H]2CC23CCN(C(=O)Cc2c(C)nn(-c4ccccc4)c2C)CC3)n1 14978088 HTYQJARGWALSOR-RUZDIDTESA-N 471.605 3.680 0 50 JHAA CCOC(=O)N1CCN(C2CCN(c3ccc(C(=O)N[C@H](C)c4ccccc4)cc3)CC2)CC1 14985221 QWZAJOQJBLFSCI-OAQYLSRUSA-N 464.610 3.921 0 50 JHAA COC(=O)CN1C(=O)S/C(=C/c2ccc(OCc3cccc(C(=O)O)c3)c(Cl)c2)C1=O 16213758 OPTBLNTXYPEIAL-RQZCQDPDSA-N 461.879 3.827 0 50 JHAA CC1=C(C(=O)Nc2ccccc2)[C@@H](c2ccccc2)n2c(s/c(=C/c3ccc4c(c3)OCO4)c2=O)=N1 32120394 BOOYDGTXVAMSTK-XSZPGNIMSA-N 495.560 3.603 0 50 JHAA CC(=O)N[C@H](CC(=O)Nc1nc(CN2C[C@H](C)O[C@@H](C)C2)cs1)c1ccc(Cl)cc1 229647318 ZKAOSWPOZUQDKH-CKFHNAJUSA-N 450.992 3.612 0 50 JHAA CC1=C[C@@H]2[C@@H]3C(=O)N(C[C@@H]4CCCO4)C(=O)[C@H]3[C@H](C(=O)c3ccc(C)cc3)N2c2ccc(C)cc21 248146875 HXHIZMRTCSSCLD-MBDAMEABSA-N 470.569 3.941 0 50 JHAA Cc1noc2nc(-c3cccc(C(F)(F)F)c3)cc(C(=O)N3CC[C@H](Cn4ccnn4)C3)c12 1875318601 VALZJFZPJYLSEC-AWEZNQCLSA-N 456.428 3.971 0 50 JHAA Cc1ccc(C(=O)N[C@H](Cc2cccc(Cl)c2)C(=O)O)c(-n2cc([C@H](C3CC3)N(C)C)nn2)c1 1875353731 DLYVHABAIMRTAA-OFNKIYASSA-N 481.984 3.668 0 50 JHAA Cc1nc[nH]c1C(=O)NC[C@H](NC(=O)c1c(Cl)ccnc1F)c1ccc2ccccc2c1 1875389622 VNNFMOAJDRMGEZ-SFHVURJKSA-N 451.889 3.960 0 50 JHAA C[C@@H](c1ccccc1)[C@H](NC(=O)Nc1cnc(-c2ccc(Br)s2)nc1)C(N)=O 2325860873 XRPLAQQICXHZAX-ZBEGNZNMSA-N 460.357 3.747 0 50 JHAA Cc1nn(C)c(C)c1CNC(=O)c1cc2n(n1)[C@H](C(F)(F)F)C[C@H](c1ccc3c(c1)OCO3)N2 659144 AQLFWYXGJNONNJ-BEFAXECRSA-N 476.459 3.552 0 50 JHAA COC(=O)c1ccc(NC(=O)/C(=C\c2ccc(OC)cc2)NC(=O)c2ccccc2OC)cc1 1218521 NAGYEZUEKFKYTF-CJLVFECKSA-N 460.486 3.900 0 50 JHAA O=C(CN1C(=O)c2ccc(Br)cc2C1=O)OCC(=O)c1ccc(Cl)cc1Cl 1268173 JCQWSWPTAWDECO-UHFFFAOYSA-N 471.090 3.778 0 50 JHAA O=C(O)c1ccc(C(=O)c2ccc(Oc3ccc(C(=O)O)c(C(=O)O)c3)cc2)c(C(=O)O)c1 2496516 YAZBUXYVODEYQE-UHFFFAOYSA-N 450.355 3.503 0 50 JHAA COc1ccccc1C(=O)N1[C@H]2CCCC[C@@H]2NC(=O)[C@H]1CC(=O)Nc1cc(Cl)ccc1C 8671056 DJDDTYQCCFQBQZ-SESVDKBCSA-N 469.969 3.938 0 50 JHAA COC(=O)C1=C(C)N=c2s/c(=C/c3cccc4ccccc34)c(=O)n2[C@H]1c1ccc(OC)cc1 8915528 CXTKUEXPFSVUTP-NLZIUFDSSA-N 470.550 3.570 0 50 JHAA COc1ccc(-c2ccc3c(c2)C[C@@H](CNC(=O)c2cccc(-n4nc(C)cc4C)c2)O3)nn1 11840101 IVSWDQFIBIMFQB-QFIPXVFZSA-N 455.518 3.688 0 50 JHAA Cc1cccc(C(=O)Nc2nc3c(s2)C(=O)C[C@@H](C(=O)N(C)Cc2csc(C)n2)C3)c1 11880357 CJHPCZVICOPGNO-HNNXBMFYSA-N 454.577 3.872 0 50 JHAA Cc1ccccc1[C@@]1(CC(=O)N(C)CCc2ccccc2)CC(=O)N(Cc2cccnc2)C1=O 12133790 UKZFHPJJQMCUND-MUUNZHRXSA-N 455.558 3.678 0 50 JHAA COC(=O)c1ccc(NC(=O)C[C@@H]2C(=O)N(Cc3ccc(F)cc3)C(=S)N2Cc2ccco2)cc1 16382932 GNGKRMOJQINFFM-OAQYLSRUSA-N 495.532 3.732 0 50 JHAA COc1ccc(NC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2Oc2ccccc2)cc1 16488436 AKOAIMOKSAUBOR-UHFFFAOYSA-N 468.531 3.761 0 50 JHAA O=C(Cn1cnc2c(cnn2-c2ccccc2)c1=O)Nc1ccc(Br)c2cccnc12 20606911 MWZKLUGONKYWFC-UHFFFAOYSA-N 475.306 3.532 0 50 JHAA COc1ccc(-c2nc(Cn3ccn4nc(-c5cccc(F)c5)c(CO)c4c3=O)c(C)o2)cc1 263615995 GKEYPMJCAWECCP-UHFFFAOYSA-N 460.465 3.815 0 50 JHAA COCC(=O)Nc1cc(C(=O)N(C)CCN2CCc3ccccc3C2)c2c(c1)nc(C1CCC1)n2C 299781112 SWHNBPCNRAMCLV-UHFFFAOYSA-N 489.620 3.556 0 50 JHAA O=C(NCC[C@@H]1CN(c2ncnc3n[nH]cc23)c2ccccc21)Nc1cccc(-n2cccn2)c1 1875288311 WLSKMWHYGTUBPZ-QGZVFWFLSA-N 465.521 3.986 0 50 JHAA O=C(CCS(=O)(=O)Cc1ccc[n+]([O-])c1)Nc1ccc2c(c1)ncn2CCc1ccc(Cl)cc1 2325872516 BBUFWKBWLQFAPO-UHFFFAOYSA-N 498.992 3.509 0 50 JHAA Cc1cc(=O)oc2cc(OCC(=O)Nc3cc(C(F)(F)F)ccc3N3CCOCC3)ccc12 793105 OCEKXSCAMANJLB-UHFFFAOYSA-N 462.424 3.974 0 50 JHAA COC(=O)c1c(NC(=S)N[C@H](NC(C)=O)C(Cl)(Cl)Cl)sc2c1CCCC2 1446609 PVXVDQXBDOSIDD-ZDUSSCGKSA-N 458.820 3.532 0 50 JHAA CCN(CC)C(=O)CSc1nc2ccc(I)cc2c(=O)n1-c1ccccc1 2235076 IGANRLMDBFALMM-UHFFFAOYSA-N 493.370 3.951 0 50 JHAA Cc1nn(CCCNC(=O)c2cc(S(=O)(=O)N3CCCC3)c(Cl)cc2Cl)cc1Cl 2794192 VWDSWCPZEJLSIZ-UHFFFAOYSA-N 479.817 3.756 0 50 JHAA COc1cc(NC(=O)CSc2nnc(-c3ccc(Cl)cc3Cl)n2N)cc(OC)c1 8645331 BNFXIXWVMXIOQV-UHFFFAOYSA-N 454.339 3.714 0 50 JHAA CC(C)Cn1cc(C(=O)NCc2ccccc2OC(F)(F)F)c(=O)c(C(=O)N2CCCCC2)c1 11784331 KNAWAFLSVGZXPM-UHFFFAOYSA-N 479.499 3.959 0 50 JHAA Cc1oc(-c2cccc(NC(=O)c3ccccc3)c2)nc1CNC(=O)c1cnc2ccccn2c1=O 12025948 JYDRGGOCKJOLHI-UHFFFAOYSA-N 479.496 3.840 0 50 JHAA Cc1ccc2nc(C)c(C)c(C(=O)N3CCC4(CC3)C[C@@H]4C(=O)N(C)Cc3nonc3C)c2c1 12207100 SPBDPJKCLMLCIX-HXUWFJFHSA-N 461.566 3.752 0 50 JHAA CCCC1=C(C(=O)OCC)[C@@H](c2ccc(OCC(=O)N[C@H](C)c3ccccc3)c(OC)c2)NC(=O)N1 16382419 NHGAEQGPEYIVNK-CRICUBBOSA-N 495.576 3.923 0 50 JHAA Cn1ccnc1C(=O)[C@@H]1CCCN(C(=O)CN2Cc3ccccc3O[C@@H](c3ccsc3)C2)C1 104344033 LWMHGYJJGOIYJC-DENIHFKCSA-N 464.591 3.539 0 50 JHAA O=C(COCC(=O)N1CCn2cccc2[C@@H]1c1ccccc1)N1CCn2cccc2[C@@H]1c1ccccc1 219947251 MLRKFRCECMGZSO-KYJUHHDHSA-N 494.595 3.870 0 50 JHAA CCN1C(=O)C(=O)N(CC(=O)N2N=C3/C(=C\c4ccccc4)CCC[C@@H]3[C@@H]2c2ccccc2)C1=O 229295122 UGSHLKNKUVNHFB-KDDUWBTKSA-N 470.529 3.620 0 50 JHAA COC(=O)[C@H](NC(=O)[C@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](NC(=O)OC(C)(C)C)C(C)C)[C@H](C)O 239274819 ASEWXONIIXNJBD-PICUCVSFSA-N 732.875 3.608 0 50 JHAA CCOC(=O)c1ccc(N2C(=O)[C@@H]3[C@H]4C[C@@H]([C@H]5ON=C(c6ccccc6Cl)[C@@H]45)[C@H]3C2=O)cc1 248341436 YYTNGXMDWTUKSB-LPSPBKCASA-N 464.905 3.691 0 50 JHAA COc1cc([C@H](CC(=O)NCc2ccco2)c2c(O)c3ccccc3oc2=O)c(OC)c2c1OCO2 253471702 XQNQDKZSWHWPQT-INIZCTEOSA-N 493.468 3.676 0 50 JHAA CCN1CCN(C(=O)c2ccc(N3CCC(N[C@H](C)c4nc5ccccc5[nH]4)CC3)cc2)CC1 299796853 OMLKTKSIYXSOIQ-HXUWFJFHSA-N 460.626 3.660 0 50 JHAA CN(Cc1ccccc1OCc1cn(-c2cncc(C(=O)O)c2)nn1)C(=O)c1cccc(Cl)c1 1875327135 RTENJKXDDYQPRA-UHFFFAOYSA-N 477.908 3.865 0 50 JHAA O=C(CNc1cccc(-c2cn(Cc3coc(-c4cccc(Cl)c4)n3)nn2)c1)N1CCOCC1 2325776751 TYERMILXNACLHH-UHFFFAOYSA-N 478.940 3.573 0 50 JHAA C=CC(=O)Nc1ccc(C(=O)N2CCCC[C@@H]2c2n[nH]cc2I)cc1 2325786917 ADZHRBPYCNCYDD-OAHLLOKOSA-N 450.280 3.506 0 50 JHAA Cc1nc(NCc2ccc3c(c2)C(=O)N([C@H]2CCC(=O)NC2=O)C3)c2c3c(sc2n1)CCCCC3 2325897789 IXZNUIGQDVVSDM-IBGZPJMESA-N 489.601 3.642 0 50 JHAA Cc1c(N[C@H](NC(=O)COc2ccccc2)C(Cl)(Cl)Cl)c(=O)n(-c2ccccc2)n1C 1168220 USFZPLRULGAUBG-FQEVSTJZSA-N 483.783 3.788 0 50 JHAA CCCC(=O)N[C@H](NC(=S)Nc1sc2c(c1C(N)=O)CCCC2)C(Cl)(Cl)Cl 4177629 HXNKSXQHSTUWDK-CQSZACIVSA-N 471.863 3.625 0 50 JHAA CCOC(=O)N1CCN(C(=O)c2ccc(N3CCC(NCc4ccc(C)c(F)c4)CC3)cc2)CC1 12243884 HFFMECHHJOPCSC-UHFFFAOYSA-N 482.600 3.807 0 50 JHAA CC[C@@H](NC(=O)c1cn(CCOC)cc(C(=O)NCc2ccc(F)cc2F)c1=O)c1cccs1 12281386 WEDGWPYTOVBRHU-HXUWFJFHSA-N 489.544 3.646 0 50 JHAA CCOC(=O)c1nn(Cc2ccccn2)c2c1CN(C(=O)c1cc(C)nc3cc(F)ccc13)CC2 14733343 KGGZIHUCPORPKW-UHFFFAOYSA-N 473.508 3.697 0 50 JHAA COc1cccc(Cn2nc(C(=O)N3CCC[C@H](O)C3)c3c2CCN(Cc2ccc(Cl)cc2)C3)c1 14741563 KVADNCLZGOUKPP-QFIPXVFZSA-N 495.023 3.749 0 50 JHAA CN1C(=O)C[C@](CC(=O)N(CC2CC2)C[C@H]2CCCO2)(c2ccc(-c3ccccc3)cc2)C1=O 14993800 ICNBDPGZBDYJIF-YWEHKCAJSA-N 460.574 3.788 0 50 JHAA CC(C)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N1[C@H](C(=O)O)COC1(C)C 145068337 KLYUTTJBDDHKOC-VXKWHMMOSA-N 466.534 3.598 0 50 JHAA COc1ccc2c(c1OC)C(=O)N1c3ccccc3C(=O)N(CCCCCC(=O)Nc3cc[nH]n3)[C@@H]21 253399721 DGBHKJRLFJQLOY-XMMPIXPASA-N 489.532 3.741 0 50 JHAA biogenic O=C(Nc1nc2ccccc2n1CCCn1ccnc1)[C@H]1CS[C@]2(c3ccccc3)CCC(=O)N12 1875254560 IUEFHEWYIIUFDQ-GJZUVCINSA-N 486.601 3.852 0 50 JHAA CN1C(=O)CC[C@@H]1CNC(=O)N1CCC[C@@]2(CCN(Cc3ccc(Cl)c(Cl)c3)C2)C1 1875302478 RWRZDOJBMMJFDK-VGSWGCGISA-N 453.414 3.612 0 50 JHAA Cc1ccc(S(=O)(=O)N(C)C)cc1C(=O)Nc1ccc(F)c(-c2cn(CC3[C@H]4CCC[C@H]34)nn2)c1 1875338140 OLDUKRPSWFVACD-OALUTQOASA-N 497.596 3.941 0 50 JHAA O=C(N[C@@H](Cn1ccnc1)c1ccccc1)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1 1875344749 LMJHQCCZBAVNBI-DEOSSOPVSA-N 472.570 3.806 0 50 JHAA Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2C)CC(=O)Nc2ccccc2C)cc1 1136428 XJJMWEICWZHOSI-UHFFFAOYSA-N 465.575 3.880 0 50 JHAA O=C(CN(Cc1cccc(Cl)c1)S(=O)(=O)c1ccc(Cl)cc1)NCc1ccccn1 1149228 FSTIYEXZMJIBSC-UHFFFAOYSA-N 464.374 3.896 0 50 JHAA COc1ccc(OC)c(NC(=O)CN(Cc2ccc(F)cc2)S(=O)(=O)c2ccc(C)cc2)c1 1160820 PXGCVRFEIPEXPH-UHFFFAOYSA-N 472.538 3.981 0 50 JHAA COc1ccccc1CNC(=O)CN(c1cc(C)cc(C)c1)S(=O)(=O)c1ccc(OC)c(OC)c1 1171537 YUNKSTDLNSOESD-UHFFFAOYSA-N 498.601 3.841 0 50 JHAA Cc1cccc(N(CC(=O)NCCSCc2c(F)cccc2Cl)S(C)(=O)=O)c1C 2814637 ZNVUZENGHBMZDN-UHFFFAOYSA-N 459.008 3.912 0 50 JHAA Cc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)N3CCN(c4cc(Cl)ccc4C)CC3)C2)cc1 2857074 FSIGFZCTYOKYID-FQEVSTJZSA-N 476.042 3.706 0 50 JHAA Cn1c(=O)n(C)c2cc(NC(=O)C(=O)c3cn(Cc4ccccc4F)c4ccccc34)ccc21 12428056 CYJVJOOGWLKMPA-UHFFFAOYSA-N 456.477 3.841 0 50 JHAA O=C(NCCCn1ccnc1)[C@@H]1C[C@H](COc2cccc(F)c2)CN(Cc2ccccc2)C1 14531613 GOKIAFATNVQMRR-XZOQPEGZSA-N 450.558 3.746 0 50 JHAA CCCc1cc(C(=O)N2CCc3c(cnc(C)c3CNC(=O)CSc3ccccc3)C2)no1 15006442 MWAQNPFVEFJWRK-UHFFFAOYSA-N 464.591 3.938 0 50 JHAA Cc1cc(Cl)c(S(=O)(=O)N(C)c2ccccc2C(=O)O)cc1OCC(=O)NC1CCCCC1 16320002 NWOXWEZZNOXYET-UHFFFAOYSA-N 494.997 3.999 0 50 JHAA Cc1noc(C)c1COc1ccc(C(=O)N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)cc1 20616205 ONURFJQOFOFVBQ-UHFFFAOYSA-N 489.981 3.671 0 50 JHAA O[C@H](CO[C@@H]1CCCc2ccccc21)CN1CCN(C[C@@H](O)CO[C@@H]2CCCc3ccccc32)CC1 912762293 WSQLOBQXQQJMJA-QUKNIHFLSA-N 494.676 3.514 0 50 JHAA Nc1ncnc2c1ncn2CCNC(=O)c1oc2ccccc2c1CSc1cccs1 1875324855 DLELTTDZQSZDLQ-UHFFFAOYSA-N 450.549 3.939 0 50 JHAA CCN(CC)S(=O)(=O)c1cc(C)c(C)c(NC(=O)N2CCOC[C@H]2c2ccc(OC)cc2)c1 1875326989 NVPNGJOIDOVHBB-QHCPKHFHSA-N 475.611 3.948 0 50 JHAA CC(C)C[C@@H](C(=O)Nc1sc2c(c1C(N)=O)CC[C@H](C)C2)N1C(=O)c2ccccc2C1=O 622265 FSRRSZJGSVPYFZ-GUYCJALGSA-N 453.564 3.621 0 50 JHAA Cc1cc(C)nc(SCC(=O)NC2=NN=C(c3ccc(Br)cc3)CS2)n1 1062988 KJRNSVQFUGMZFH-UHFFFAOYSA-N 450.387 3.571 0 50 JHAA CC(C)CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=c2\sc3ncnn3c2=O)cc1 1152317 HLYSCKAESFWOCW-HMAPJEAMSA-N 457.559 3.976 0 50 JHAA CCOC(=O)C1=C(c2ccccc2)NC(=S)N[C@H]1c1cc(Br)c(OC)cc1OC 1164800 JDGIUYLXLGCNNV-IBGZPJMESA-N 477.380 3.960 0 50 JHAA CCOC(=O)C1=C(N)Oc2oc3ccccc3c(=O)c2[C@H]1c1cccc(I)c1 2765432 ZGRXSRIJDPBLDM-OAHLLOKOSA-N 489.265 3.655 0 50 JHAA COc1ccccc1N(CC(=O)NCCc1ccc(Cl)cc1)S(=O)(=O)c1ccccc1 2989854 HHEKVSWHBDYUPX-UHFFFAOYSA-N 458.967 3.903 0 50 JHAA Cc1ccc(N(CC(=O)N2CCN(c3ccc(F)cc3)CC2)S(=O)(=O)c2ccc(C)cc2)cc1 8986473 FVKCWAMWNYIPJL-UHFFFAOYSA-N 481.593 3.987 0 50 JHAA Cc1ncc2c(c1CNC(=O)c1cncs1)CCN(C(=O)Cc1ccc(F)cc1Cl)C2 11791007 NADWXMMJBVKRFD-UHFFFAOYSA-N 458.946 3.696 0 50 JHAA Cc1occc1C(=O)N1CCC([C@]2(Cc3ccc(F)cc3)NC(=O)N(CC3CC3)C2=O)CC1 11840187 WBEDEQYGAWGJOQ-VWLOTQADSA-N 453.514 3.523 0 50 JHAA Cc1ccc(C)c(CN2CCC([C@@]3(c4ccccn4)NC(=O)N(C[C@H]4CCCO4)C3=O)CC2)c1 11996354 GTMVPSFAOZNCTJ-KCWPFWIISA-N 462.594 3.537 0 50 JHAA COC(=O)c1cc(CNC(=O)c2ccco2)cc(NS(=O)(=O)c2cccc(C(F)(F)F)c2)c1 12151592 QXPJLCBTAKTEEK-UHFFFAOYSA-N 482.436 3.816 0 50 JHAA COc1cccc(Cn2nc(C(=O)NC3CC3)c3c2CCN(C(=O)c2ccc(Cl)cc2)C3)c1 14531882 FCKAGCHWJMSTGD-UHFFFAOYSA-N 464.953 3.684 0 50 JHAA O=C(c1cnn(Cc2ccccc2)c1)N1CC(=O)N(C2CCCCC2)C[C@H](OCc2ccncc2)C1 14540389 YHSYONSJXCUSKZ-AREMUKBSSA-N 487.604 3.529 0 50 JHAA COc1ccccc1CNC(=O)[C@H]1C[C@@H](C(=O)Nc2ccc(F)cc2)CN(Cc2ccc(O)cc2)C1 14751411 MMJMYWNCBFYEKM-FCHUYYIVSA-N 491.563 3.933 0 50 JHAA CS(=O)(=O)N(CC(=O)Nc1ccc2c(c1)OCCO2)c1cc(Cl)c(Cl)cc1Cl 16248355 HHNISBFNALBRIH-UHFFFAOYSA-N 465.742 3.823 0 50 JHAA COC(=O)CC[C@H]1CN(Cc2ccc(OC)cc2)CC[C@H]1N1CCN(c2ccccc2F)CC1 19337263 IJZKSSYWEOXAOE-WIOPSUGQSA-N 469.601 3.800 0 50 JHAA COc1ccc(C)cc1NS(=O)(=O)c1cc2c(cc1Br)C[C@@H](C)N2C(C)=O 40450716 CPULQIQRJAODQT-GFCCVEGCSA-N 453.358 3.864 0 50 JHAA COC(=O)c1cn([C@H]2C[C@@H](C(=O)NCc3cccc(C(F)(F)F)c3)N(CC3CCCCC3)C2)nn1 209188275 JROHFOLLKDUPAV-FPOVZHCZSA-N 493.530 3.596 0 50 JHAA Cc1ccc(Cl)cc1N1C(=O)[C@@H]2[C@@H]3CCCN3[C@]3(C(=O)Nc4ccc(Cl)cc43)[C@@H]2C1=O 230201150 PTYYGYVGYINSFO-FAODYONGSA-N 456.329 3.733 0 50 JHAA CCCCn1c(SCC(=O)N[C@@H]2CCC[C@@H](C)[C@H]2C)nc2cc(S(N)(=O)=O)ccc21 245228391 UWFGJGVAGFWPSV-BFYDXBDKSA-N 452.646 3.517 0 50 JHAA CS(=O)(=O)c1cccc(Oc2ccc(NC(=O)CS(=O)(=O)CCCc3ccccc3)cc2)c1 1875309062 PDSZTESHUOSYLZ-UHFFFAOYSA-N 487.599 3.869 0 50 JHAA COc1ccc(S(=O)(=O)N(CC(=O)N2CCC(C)CC2)c2cc(C)cc(C)c2)cc1OC 889673 OLYPSXJMKROBJY-UHFFFAOYSA-N 460.596 3.774 0 50 JHAA O=C(/C=C/c1ccc(Br)cc1)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1 1114650 NNYVULZEFKSQNE-NYYWCZLTSA-N 459.325 3.692 0 50 JHAA CN1CCC[C@H](CN(C)C(=O)c2cc(-c3ccccc3)cc(S(=O)(=O)N3CCSCC3)c2)C1 14537450 QITKRXJIXAIRNL-FQEVSTJZSA-N 487.691 3.505 0 50 JHAA COc1ccc(CN2C[C@H](OCc3ccccc3F)CN(C3CCN(C(C)C)CC3)CC2=O)cc1 14740566 IQCNRNMQKRMGGZ-AREMUKBSSA-N 483.628 3.937 0 50 JHAA O=C1CC[C@@](CCC(=O)N2CCC[C@@H](C(=O)c3ccccc3)C2)(Cc2ccc3c(c2)OCO3)N1 14984408 HJEAIIRSJCPYTA-JIPXPUAJSA-N 462.546 3.508 0 50 JHAA O=C(NCc1ccsc1)c1cn(C[C@@H]2CCCO2)cc(C(=O)NC2CCCCCCC2)c1=O 14997886 PMONIRJIRHRZNV-FQEVSTJZSA-N 471.623 3.862 0 50 JHAA CCOC(=O)C1CCN(Cc2cc3ccc(F)cc3n(Cc3cccc(OC)c3)c2=O)CC1 15002648 NAVQMLDBXPVDLN-UHFFFAOYSA-N 452.526 3.973 0 50 JHAA O=C(c1cc(-c2ccccc2)n[nH]1)N1CCC2(CC1)C[C@@H]2C(=O)N1CCN(c2ccccc2)CC1 15004237 LFUMYHKUULROAB-HSZRJFAPSA-N 469.589 3.668 0 50 JHAA Cc1ccc(C(=O)NCCc2nnc3n2CCN(Cc2ccccc2C(F)(F)F)CC3)cc1 20995270 ZWMHPJDOFUCHDO-UHFFFAOYSA-N 457.500 3.636 0 50 JHAA COc1ccc([C@@H]2Cn3cnc(C(=O)N4CCC(C(=O)NC5CCCCCC5)CC4)c3CO2)cc1 169758867 JPVBHYJDXOLVTD-DEOSSOPVSA-N 480.609 3.854 0 50 JHAA Cc1ccc([C@@H]2Cn3cnc(C(=O)N4CCC(C(=O)NCc5cccc(F)c5)CC4)c3CO2)cc1 169758943 SBYNXTIQSZXJEM-DEOSSOPVSA-N 476.552 3.771 0 50 JHAA O=C1[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1c1ccc2c(c1)-c1cc(N3C(=O)[C@@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)ccc1C2 245377193 IRPBMOXTQMUNFV-SNPGJPDPSA-N 488.543 3.881 0 50 JHAA CCOC(=O)[C@@H]1CC[C@@H]2[C@@H]3CC[C@]4(OC(C)=O)C[C@H](OC(C)=O)CC[C@]4(C(=O)O)[C@@H]3CC[C@]12C 257350014 UBMMRXIZAPNXIB-BITCDOOESA-N 478.582 3.891 0 50 JHAA CCOC(=O)Nc1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)CCC4)CC2)cc1 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456.034 3.780 0 50 JHAA Cc1ncsc1CCn1nc(C(=O)NC2CC2)c2c1CCN(C(=O)c1ccc3ncccc3c1)C2 14749833 RFVOPCQCUKNQPG-UHFFFAOYSA-N 486.601 3.530 0 50 JHAA COc1ccc(Br)cc1CN1CCN(Cc2ccc(OC)c(OC)c2OC)CC1 19788776 ZLQJHYAIASOLPN-UHFFFAOYSA-N 465.388 3.801 0 50 JHAA COc1cc(=O)n2c(c1C(=O)N(C)[C@H](C)c1ccco1)CCN(Cc1ccc(F)c(F)c1)CC2 20207798 MMZSJXTTXIFQOF-MRXNPFEDSA-N 471.504 3.620 0 50 JHAA O=C(CN1Cc2ccccc2O[C@@H](c2ccccc2F)C1)NCCCn1nnc2ccccc21 39413147 NYGSMFCWQCWPHQ-RUZDIDTESA-N 459.525 3.713 0 50 JHAA O=C(Oc1ccc(Br)cc1)[C@H](Cc1ccccc1)N1C(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@@H]2C1=O 101524190 LZWHZLYVMMOVQN-NHUSPQTBSA-N 468.347 3.997 0 50 JHAA O=C1[C@@H]2[C@@H]3CCCN3[C@]3(C(=O)Nc4ccc(Cl)cc43)[C@H]2C(=O)N1c1ccc(F)c(Cl)c1 229893356 OTVFKKCVIQSWDH-FBAVSBLXSA-N 460.292 3.564 0 50 JHAA Cc1ccc(C(=O)Nc2cccc(-c3nc(CNC(=O)/C=C4\SC(=O)NC4=O)c(C)o3)c2)s1 299783464 UXAJNHXIVQAKMP-MFOYZWKCSA-N 482.543 3.755 0 50 JHAA Cc1cc(NC(=O)[C@@H](OC(=O)[C@H](NC(=O)c2ccccc2)c2ccccc2)c2ccccc2)no1 390832702 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CCOC(=O)c1c(N2CCC3(CCN(C(=O)[C@@]4(C)C[C@H]5CC[C@H]4C5)CC3)C2)nnc(C)c1C 1875338335 UMDGHDDYLYQDKJ-RLSLOFABSA-N 454.615 3.915 0 50 JHAA O=C(CN(c1cccc(Cl)c1)S(=O)(=O)c1ccc(Cl)cc1)NCc1ccccn1 1139262 TZWJPIKZSYHQKB-UHFFFAOYSA-N 450.347 3.900 0 50 JHAA CCOC(=O)C1CCN(C(=O)CN(c2ccccc2Cl)S(=O)(=O)c2ccc(C)cc2)CC1 8984567 LDZJVQSCWWSQGI-UHFFFAOYSA-N 478.998 3.645 0 50 JHAA CCCc1cc(CN(C)C(=O)C[C@@]2(c3ccccc3)CC(=O)N(Cc3cccs3)C2=O)n[nH]1 12241654 GVLRRBXLKUZSCT-VWLOTQADSA-N 464.591 3.669 0 50 JHAA COC(=O)[C@H](CSCc1ccccc1)NC(=O)CSc1nc(C)c(Cc2ccc(O)cc2)[nH]1 12372041 NKIJRRBMXNDPKG-NRFANRHFSA-N 485.631 3.698 0 50 JHAA O=C(c1ccco1)N1CCN(C(=O)c2cnn3c2N[C@@H](c2ccccc2)C[C@@H]3C(F)(F)F)CC1 13608580 VGEWDGZZJZULII-IEBWSBKVSA-N 473.455 3.735 0 50 JHAA CC1=NN(C(=O)c2ccn(COc3ccc(Br)cc3Cl)n2)[C@@](O)(C(F)(F)F)C1 13960034 UZPQTWOHKSRTJJ-HNNXBMFYSA-N 481.656 3.808 0 50 JHAA O=C1N(Cc2cccnc2)C(=O)C2(CCN(Cc3ccncc3)CC2)N1CCc1ccccc1 14740727 XLALHPASJQZZIJ-UHFFFAOYSA-N 455.562 3.518 0 50 JHAA CCc1nnc2sc(-c3ccc(C)c(NC(=S)NC(=O)COc4ccccc4)c3)nn12 16401044 VIXKGYQMXXKFAR-UHFFFAOYSA-N 452.565 3.616 0 50 JHAA COCCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc4ccccc34)c(=O)n2[C@@H]1c1cccs1 16805444 VHBYNBRIFUEHBA-JDCXBEBJSA-N 490.606 3.640 0 50 JHAA CN(C(=O)[C@H]1[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C(=O)N(Cc5ccccc5)C(=O)[C@H]43)[C@H]12)[C@H]1C[C@H](c2ccccc2)C1 1875329300 PCZLKNHOYSBPSC-VFKBEMPESA-N 466.581 3.870 0 50 JHAA O=C(Nc1c[nH]nc1OCC(F)F)c1cccnc1N1CCN(Cc2cccc(Cl)c2)CC1 2325871751 XVSOQNSRKYTRBU-UHFFFAOYSA-N 476.915 3.677 0 50 JHAA COC(=O)c1ccc(C)c(NC(=O)CN(c2ccc(Oc3ccccc3)cc2)S(C)(=O)=O)c1 1151188 IGTAADYDZIKMCK-UHFFFAOYSA-N 468.531 3.979 0 50 JHAA COc1cc(-c2nc3sc4c(c3c(=O)[nH]2)CC[C@H](C)C4)cc(Br)c1OS(C)(=O)=O 2818289 NEJAQJRHDNMQBO-VIFPVBQESA-N 499.408 3.886 0 50 JHAA CSc1ccccc1NC(=O)COc1ccc(S(=O)(=O)NCCc2ccccc2)cc1 2852327 UVEHVDUNNCKSTC-UHFFFAOYSA-N 456.589 3.947 0 50 JHAA C[C@@H](NC(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2)c1ccccc1 2996483 RKGSXHCVPUERMO-QGZVFWFLSA-N 470.522 3.670 0 50 JHAA COCC(=O)Nc1cc(C(=O)NCCc2cccc(F)c2)cc2nc(-c3ccccc3)n(C)c12 11913158 FEYWIFNDPZKQBP-UHFFFAOYSA-N 460.509 3.937 0 50 JHAA O=C(NCc1nnc2n1CCN(CC(c1ccccc1)c1ccccc1)CC2)c1ccccc1 12042060 ZBAPKZHGFWJAQJ-UHFFFAOYSA-N 451.574 3.898 0 50 JHAA CO[C@H]1[C@H](NC(=O)Cc2ccccc2)c2ccccc2C12CCN(C(=O)c1ccc(O)cc1)CC2 12053345 NFAROXMHWZISMX-SXOMAYOGSA-N 470.569 3.995 0 50 JHAA O=C(NCC1(c2ccccc2)CCOCC1)[C@H]1CC12CCN(C(=O)COc1ccccc1)CC2 12149618 ZZBADUNWLZUCDW-XMMPIXPASA-N 462.590 3.559 0 50 JHAA COc1cccc(C(=O)N[C@@H](C)c2nnc3n2CCN(Cc2cnc(-c4ccccc4)s2)CC3)c1 12282213 MSPGTPRMAPZATQ-SFHVURJKSA-N 488.617 3.960 0 50 JHAA CCOC(=O)C[C@@H](NC(=O)c1cc(S(=O)(=O)N(C)C)c(Cl)cc1Cl)c1ccc(C)cc1 12413151 DNPWHLVIXXUAGB-GOSISDBHSA-N 487.405 3.976 0 50 JHAA COc1ccccc1-n1c(=O)n(Cc2nc(-c3ccccc3C)oc2C)c(=O)c2cccnc21 12463148 NXMNDDARSRETEY-UHFFFAOYSA-N 454.486 3.876 0 50 JHAA COC[C@H](C)Nc1cnc2c(c1)c(NC(=O)[C@@H]1CCCO1)c(C(=O)OC)n2CCc1ccccc1 14533663 WJHLWVWCVYHGMH-UWJYYQICSA-N 480.565 3.630 0 50 JHAA COCCN1C(=O)N(CCCc2cccnc2)C(=O)C12CCN(CC[C@H](C)c1ccc(C)o1)CC2 14538045 FDDYESZINKCZMW-NRFANRHFSA-N 482.625 3.855 0 50 JHAA CCN1CCC[C@H]1CNC(=O)[C@H]1C[C@@H](C(=O)Nc2ccc(F)cc2)CN(CCc2ccccc2)C1 14539809 OVMHMJBLDRDMML-ZEVJAHDQSA-N 480.628 3.546 0 50 JHAA COc1ccc(CCN2C(=O)N(C)C(=O)C23CCN(Cc2c[nH]nc2-c2ccc(F)cc2)CC3)cc1 14753513 ZZOBCXXBOQJBFH-UHFFFAOYSA-N 491.567 3.696 0 50 JHAA COc1ccccc1N1CCN(C(=O)c2cc3n(n2)C[C@@H](c2ccc(Cl)cc2)OC3)CC1 169759583 FUCPQZRRSQAYAJ-QHCPKHFHSA-N 452.942 3.779 0 50 JHAA COc1ccccc1Oc1ccc(NC(=O)[C@H](C)N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@@H]45)[C@H]3C2=O)cc1 239038868 FCIJWTDTDAOLCX-KHRJZXLISA-N 458.514 3.868 0 50 JHAA COc1ccc(C(=O)N2CCCC(=O)N3CCCC[C@H]3CCc3cccc(c3)OCC2)cn1 1857701762 OMNCGMUKZDZFEB-QFIPXVFZSA-N 451.567 3.719 0 50 JHAA O=C(C[C@H](NS(=O)(=O)c1cccc(Cl)c1Cl)c1ccc(F)cc1)N1CCc2nc[nH]c2C1 1875271272 JTZQFRBMZHGKGM-KRWDZBQOSA-N 497.379 3.850 0 50 JHAA C[C@@H](Sc1ccnc2cc(Cl)ccc12)C(=O)OCC(=O)Nc1ccc2c(c1)C(=O)N(C)C2=O 1875350914 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PRZRZQZFSVURLK-HXUWFJFHSA-N 462.594 3.853 0 50 JHAA CSc1nc(C(=O)N2CCC3(CC2)C[C@@H]3C(=O)NCC2(c3ccccc3)CCOCC2)cs1 14963893 ACCWANSCHWOSCC-LJQANCHMSA-N 485.675 3.972 0 50 JHAA CC[C@@H](C)n1cc(C(=O)NCc2cc(OC)cc(OC)c2)c(=O)c(C(=O)N2CCCCCC2)c1 14993502 ISWOYMRWZYCEMU-GOSISDBHSA-N 469.582 3.783 0 50 JHAA CCOc1ccc(NC(=O)Cc2nnc(SCC(=O)Nc3c(C)cccc3CC)n2C)cc1 16425573 TVEJHAPQPOPRJX-UHFFFAOYSA-N 467.595 3.997 0 50 JHAA COc1ccc(C)cc1S(=O)(=O)N(CC(=O)N1CCN(c2ccccc2)CC1)c1ccccc1 16448615 UIMGFPHQOQNSMT-UHFFFAOYSA-N 479.602 3.548 0 50 JHAA O=c1c(CN2CCN(c3ccccn3)CC2)cc2cc3c(cc2n1CCN1CCCCC1)CCC3 19113861 AOYXMCTYGSLCFJ-UHFFFAOYSA-N 471.649 3.693 0 50 JHAA CC(C)N1C[C@H](NCc2ccc3ccccc3c2)C[C@H]1C(=O)NCCc1ccc2c(c1)OCO2 23360595 HVWVZMLYCBAIJX-RPBOFIJWSA-N 459.590 3.868 0 50 JHAA CCCCCn1c(CN(Cc2ccccc2)Cc2ccccc2)nc2c1c(=O)n(C)c(=O)n2C 57010929 CRNRECBODNKYBD-UHFFFAOYSA-N 459.594 3.826 0 50 JHAA COc1ccc(N2C(=O)C[C@@H](N(CCc3ccccc3)C(=S)NCCc3ccccc3)C2=O)cc1 95531898 DFWCWLGXYJHGHU-RUZDIDTESA-N 487.625 3.989 0 50 JHAA CCOC(=O)[C@H](CCc1ccccc1)N[C@H](C)C(=O)N[C@H](Cc1ccccc1)C(=O)OC(C)(C)C 102198724 RRBUFONDKDFHFE-FGCOXFRFSA-N 482.621 3.598 0 50 JHAA O=C(CN1C(=O)N[C@@H](c2ccc(Cl)cc2)C2=C1COC2=O)Nc1ccc(C(F)(F)F)cc1 169757916 MHVYOUZFVMWALS-SFHVURJKSA-N 465.815 3.875 0 50 JHAA O=C1[C@@H]2[C@@H]3CCCN3[C@]3(C(=O)Nc4ccc(Br)cc43)[C@@H]2C(=O)N1c1cccc(Cl)c1 229634198 GGSTUHIKEGIRMV-SUWCGCSTSA-N 486.753 3.534 0 50 JHAA CN(CC(=O)N1N=C2/C(=C\c3ccccc3)CCC[C@@H]2[C@H]1c1ccccc1)[C@H]1CCS(=O)(=O)C1 253397643 OHIWJTHDIWJJIJ-GJIHBILISA-N 477.630 3.929 0 50 JHAA C[C@H](C(=O)N1CCC(c2nc(-c3cccnc3)ncc2-c2ccccc2)CC1)N1CCOCC1 299799801 SQTNILQNJRMLSI-HXUWFJFHSA-N 457.578 3.632 0 50 JHAA COc1ccc(/C=C2/N=C(c3ccccc3)OC2=O)cc1OCC(=O)NCCc1ccccc1 1007153 ITFXGJUDZRSCNS-CJLVFECKSA-N 456.498 3.777 0 50 JHAA COc1ccc(C)cc1S(=O)(=O)N(CC(=O)NCc1ccc2c(c1)OCO2)c1cc(C)cc(C)c1 2881230 MWIKWWPHEOCFMF-UHFFFAOYSA-N 496.585 3.861 0 50 JHAA COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3ccccc3Br)C2)cc1C 2886175 YFQMSEMJKOSDRI-HNNXBMFYSA-N 467.385 3.806 0 50 JHAA CCOc1cc(CNC(C)(C)CO)cc(Br)c1OCC(=O)NC1CCCCC1 9193952 VKJRSXVXCVAULN-UHFFFAOYSA-N 457.409 3.536 0 50 JHAA CC(C)CN(C)C(=O)c1cn(C(C)C)cc(C(=O)NCc2cccc(OC(F)(F)F)c2)c1=O 12217768 PXRZZIMYALGKSK-UHFFFAOYSA-N 467.488 3.986 0 50 JHAA COc1cccc(-n2cc(CN(C)C(=O)CC[C@@]3(Cc4ccc(OC)cc4F)CCC(=O)N3)cn2)c1 14880362 WQZRUKRKSRQPCI-HHHXNRCGSA-N 494.567 3.659 0 50 JHAA Cc1ncc(Cc2ccccc2)c([C@@H]2CCCN(C(=O)[C@@H](c3cccnc3)N3CCOCC3)C2)n1 14971371 KNJKWCIZLVIRNA-SHQCIBLASA-N 471.605 3.550 0 50 JHAA COCCn1cnc2sc3c(c2c1=O)CC[C@H](NCc1cccc(OC(F)(F)F)c1)C3 15068873 KXNJLGJGTUCMKX-AWEZNQCLSA-N 453.486 3.650 0 50 JHAA O=S(=O)(c1ccc2c(c1)OCCO2)N1CCN(C(c2ccccc2)c2ccccc2)CC1 19624663 SNISAVHWZXYMFN-UHFFFAOYSA-N 450.560 3.554 0 50 JHAA NC(=O)c1ccccc1NC(=O)CN1CCN(C(=O)c2sc3cc(Cl)ccc3c2Cl)CC1 20494609 CXMSMSGSQPYLFU-UHFFFAOYSA-N 491.400 3.704 0 50 JHAA O=C(Nc1ccccc1-c1cn2c(CN3CCNCC3)csc2n1)c1cnc2ccccc2n1 29043612 IASPBORHOMBZMY-UHFFFAOYSA-N 469.574 3.664 0 50 JHAA in-vitro O=C(CN(c1cccc(Br)c1)S(=O)(=O)c1ccccc1)N[C@H]1C[C@H]2CC[C@H]1C2 101669787 KGSOZYOLNIZGFG-FTRWYGJKSA-N 463.397 3.949 0 50 JHAA CSCC[C@@H](NC(=O)c1cc(Br)ccc1-n1cnnn1)c1nc2ccccc2[nH]1 223220988 BKURLLFGMWPRHM-MRXNPFEDSA-N 472.372 3.525 0 50 JHAA CC[C@]1(C(=O)c2ccccc2)[C@@H]2c3cc(Br)ccc3OC(=O)[C@]21C(=O)N1CCOCC1 229881573 TWWVNHQBPPSVEJ-WUMKDDEVSA-N 484.346 3.590 0 50 JHAA O=C1[C@@H]2[C@@H](C(=O)N1c1ccccc1Cl)[C@H]1[C@@H]2[C@H]2C=C[C@@H]1[C@H]1C(=O)N(c3ccccc3Cl)C(=O)[C@@H]21 245255255 GORGHKFVBCVKNQ-PYGJQJFMSA-N 493.346 3.967 0 50 JHAA O=C(NCCc1c[nH]c2cc(F)ccc12)c1ccc(NS(=O)(=O)c2ccc3nc(O)[nH]c3c2)cc1 497476343 JRIGOZKRBDYUKE-UHFFFAOYSA-N 493.520 3.662 0 50 JHAA CO[C@@H](Cc1ccccc1)C(=O)N1CCC[C@@H](n2cc(COc3ccc(Cl)cc3)nn2)C1 1875334030 VQKCQJZXUBOVHI-GGAORHGYSA-N 454.958 3.932 0 50 JHAA CN1CCO[C@@H](c2nc(C3CCC4(CC3)COCCO4)n(-c3ccc(Cl)c(F)c3)n2)C1 1875349033 KNPQRRZGHVFCSA-JOXBDYEASA-N 450.942 3.506 0 50 JHAA CCOC(=O)C[S@@](=O)c1sc(C(=O)OCC)c2c1C(=O)C[C@@H](c1ccc(OC)cc1)C2 2080318046 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CCOc1ccc(/C=c2/sc3n(c2=O)[C@H](c2cccs2)C(C(=O)OC(C)C)=C(C)N=3)cc1OC 33712565 GYUOFYJFVJDUAQ-WVWKGNOCSA-N 498.626 3.656 0 50 JHAA COc1cc(N)c(Cl)cc1C(=O)OCC(=O)/N=c1/sccn1Cc1ccccc1Cl 169855370 IAPZLYZMHGEDSH-HIXSDJFHSA-N 466.346 3.780 0 50 JHAA O=C(NCc1ccccc1)[C@@H](c1ccccc1)N1CCN(C(=O)c2nc(Cl)ccc2F)CC1 225501201 KSVDWTAGHXVIDE-HSZRJFAPSA-N 466.944 3.690 0 50 JHAA CCOC(=O)c1ccc(N2N=C(C)[C@@]3(Cc4ccccc4N4CCN(c5ccccn5)C[C@H]43)C2=O)cc1 248322454 WJJVOBVNXCFQJH-ABYGYWHVSA-N 495.583 3.919 0 50 JHAA CC(C)(C)OC(=O)N1C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C[C@@H]1C(=O)O 642570 UPXRTVAIJMUAQR-YCRPNKLZSA-N 452.507 3.988 0 50 JHAA COc1cc([C@H]2Oc3nc(SC)nnc3-c3ccccc3N2C(C)=O)cc(OC)c1OC 683359 NWBGRLRWXHKRBX-OAQYLSRUSA-N 454.508 3.730 0 50 JHAA COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc3c(c2)OCO3)c2ccc(C)cc2)cc1OC 839933 ONPCFOMKZOYTPR-UHFFFAOYSA-N 484.530 3.575 0 50 JHAA CCOC(=O)c1sc(NC(=O)COC(=O)c2c3c(nc4ccccc24)CCCC3)nc1C 904339 VTBOZQDFDUZBHA-UHFFFAOYSA-N 453.520 3.851 0 50 JHAA COC(=O)Nc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3ccccc3Br)C2)cc1 953275 WIJXTSNLYVSXCC-AWEZNQCLSA-N 496.383 3.667 0 50 JHAA COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(F)cc2)C2CCCCC2)cc1OC 979507 XBWFVVUTQRLKCA-UHFFFAOYSA-N 450.532 3.805 0 50 JHAA CSc1nnc2c(n1)O[C@@H](c1ccccc1OCC(=O)O)Nc1ccc(Br)cc1-2 2978207 JXTZLNXZOZAJOI-KRWDZBQOSA-N 475.324 3.990 0 50 JHAA CC1CCN(C(=O)CN(c2cccc(Br)c2)S(=O)(=O)c2ccccc2)CC1 2978827 BGIIDDYIIJVEKZ-UHFFFAOYSA-N 451.386 3.903 0 50 JHAA CCCCOc1ccc(S(=O)(=O)Nc2cccc(-c3ccc(N4CCOCC4)nn3)c2)cc1 8610005 AYDZEYWOARNTQM-UHFFFAOYSA-N 468.579 3.960 0 50 JHAA CC[C@H](NC1CCN(c2ccc(NS(=O)(=O)N(C)C)cc2)CC1)c1nc2cc(C)ccc2[nH]1 11912025 PFHKJRRJTCNOTF-NRFANRHFSA-N 470.643 3.799 0 50 JHAA CCN1C(=O)N(CCCc2cccnc2)C(=O)C12CCN([C@@H](C)Cc1ccc(OC)c(OC)c1)CC2 14755164 WBTAHJXDRXNJRI-NRFANRHFSA-N 494.636 3.781 0 50 JHAA COc1cccc(CN(C)C(=O)C[C@@]2(c3ccccc3OC)CC(=O)N(C3CCCC3)C2=O)c1 14879058 XZEMEDHABOMKCU-MHZLTWQESA-N 464.562 3.692 0 50 JHAA 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3.545 0 50 JHAA CSCC[C@H](NC(=O)/C(=C\c1ccc(Br)cc1)NC(=O)c1ccccc1)C(=O)O 8826646 QUXDOVGIIXOQKV-NAVNFMRLSA-N 477.380 3.543 0 50 JHAA CN1C(=O)C[C@](CC(=O)N2CCC([C@@H](O)c3ccccn3)CC2)(c2ccc(-c3ccccc3)cc2)C1=O 11788501 MUOKQYLETMSGEL-DGPALRBDSA-N 497.595 3.737 0 50 JHAA Cc1occc1C(=O)N1CCC([C@@]2(Cc3ccc(F)cc3)NC(=O)N(CC3CC3)C2=O)CC1 11840185 WBEDEQYGAWGJOQ-RUZDIDTESA-N 453.514 3.523 0 50 JHAA CCc1ccc(CN2CCC([C@@]3(CC)NC(=O)N(C[C@@H]4COc5ccccc5O4)C3=O)CC2)o1 12003551 RJVJVBNBJJWFIO-QFQXNSOFSA-N 467.566 3.595 0 50 JHAA COc1ccc(CCN2C(=O)N[C@@](C)(C3CCN(C(=O)/C=C/c4cccs4)CC3)C2=O)cc1 12128219 JOLGNRFVTVYSJH-ZUCPIXAKSA-N 467.591 3.562 0 50 JHAA O=C1CN(C(=O)c2ccc3ncccc3c2)C[C@H](OCc2cccnc2)CN1Cc1ccccc1 14530609 WYUQLGNLBNMLAK-RUZDIDTESA-N 466.541 3.700 0 50 JHAA O=C1CN(Cc2cnc(-c3ccccc3)s2)C[C@H](OCc2ccccn2)CN1CC1CCOCC1 14540322 ZQOZQNPGSZAJDC-DEOSSOPVSA-N 492.645 3.861 0 50 JHAA COc1cc(NC(=S)N2CCN(S(=O)(=O)c3ccc(CC(C)C)cc3)CC2)cc(OC)c1 20468826 LNQKIAHCMGRCRR-UHFFFAOYSA-N 477.652 3.606 0 50 JHAA COc1ccc2nc(N3CCC[C@H]3C(=O)N3CCC([C@H](O)c4cccs4)CC3)nc(C)c2c1 39500008 ADGKCPCPGDIIBI-GMAHTHKFSA-N 466.607 3.949 0 50 JHAA O=S(=O)(Nc1ccc(I)cc1)c1ccc(Br)cc1F 157833040 YUNSIGBWAIGCGO-UHFFFAOYSA-N 456.074 3.994 0 50 JHAA COc1ccc2c(c1OC)C(=O)N1c3ccccc3C(=O)N(CCCCCC(=O)Nc3ncc[nH]3)[C@@H]21 253403896 HNXFYMVIBLVVMV-HSZRJFAPSA-N 489.532 3.741 0 50 JHAA biogenic CC[C@@H]1CN(CC(=O)NCc2nc3cc(C(F)(F)F)ccc3n2C)Cc2cc(OC)ccc2O1 299757555 GTAYZAMUMUXAGF-QGZVFWFLSA-N 476.499 3.890 0 50 JHAA CSCC[C@@H](NC(=O)c1ccc2ccccc2n1)C(=O)NC[C@@](O)(c1ccccc1)C(F)(F)F 728970010 QHSMLDIVOMKFOU-NFBKMPQASA-N 491.535 3.653 0 50 JHAA COC(=O)C[C@H](c1cc2cccc3c2n(c1=O)CCC3)c1c(O)ccc2c3c(c(=O)oc12)CCC3 1848443070 UHSVGMPWGVCWLC-HXUWFJFHSA-N 471.509 3.943 0 50 JHAA N[C@@H](CCNC(=O)C(=O)Nc1ccc(Oc2ccnc3ccccc23)c(F)c1)C(F)(F)F 1875351827 KNWWTRKLXCJRCW-SFHVURJKSA-N 450.392 3.501 0 50 JHAA CC[C@H]1SC2=NC(C)=C(C(=O)OC)[C@@H](c3ccc(I)cc3)N2C1=O 2695575 FAESPTGSOMKBTA-TZMCWYRMSA-N 456.305 3.503 0 50 JHAA COc1ccc(CCNC(=O)[C@H](C)Sc2nnnn2-c2cccc3ccccc23)cc1OC 2886357 DRUCXXQNYXTHEG-INIZCTEOSA-N 463.563 3.672 0 50 JHAA O=C(CC[C@]1(Cc2cccc3ccccc23)CCC(=O)N1)NCCCn1nnc2ccccc21 11974227 IANIXNZEXKNDOC-HHHXNRCGSA-N 455.562 3.763 0 50 JHAA O=C(C1CCCC1)N1CCC([C@]2(c3cccnc3)NC(=O)N(CCc3cccs3)C2=O)CC1 12152205 BDLDPAVSQXSIBA-RUZDIDTESA-N 466.607 3.562 0 50 JHAA Cc1cc(C(=O)NCc2nnc(SC[C@@H]3CCCO3)n2-c2cccc(C(F)(F)F)c2)n(C)n1 12218398 RBDBHIOPTUPIOL-INIZCTEOSA-N 480.516 3.529 0 50 JHAA COC(=O)c1c(S(=O)(=O)Nc2cccc(C)c2C)sc2c1CCN(C(=O)CC(C)C)C2 15001236 XJDLCBJAJAUXIP-UHFFFAOYSA-N 464.609 3.883 0 50 JHAA Cc1cc(C)cc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@@H]5CC=C[C@H](C)[C@H]5C4=O)cc3)CC2=O)c1 239347095 MCFFBWZHIIAVDV-IRMATFOQSA-N 472.541 3.964 0 50 JHAA COc1ccc2cc1OCCCCN(C(=O)[C@H]1CCC(=O)N1)CCc1c([nH]c3ccccc13)C2 1857703530 ULHXUWRRVHBLES-JOCHJYFZSA-N 461.562 3.590 0 50 JHAA Cc1[nH]c2ccc(F)cc2c1CC(=O)N1CCCNC(=O)CC[C@@H](c2ccccc2)CCNC(=O)C1 1875241599 BZIVBDCKFJGNLV-OAQYLSRUSA-N 492.595 3.577 0 50 JHAA Cc1[nH]c2ncnc(N3C[C@@]45CCCC[C@]4(CN(C(=O)c4ccc6n[nH]cc6c4)C5)C3)c2c1C 1875358934 NRQWZTITNDRCSN-CLJLJLNGSA-N 455.566 3.974 0 50 JHAA CCOC(=O)c1cnc(N2CCN(C(=O)c3ccc(N(CC)Cc4ccccc4)cc3)CC2)o1 2325826609 GULVEJKALQRTIN-UHFFFAOYSA-N 462.550 3.840 0 50 JHAA COc1ccc(OC)c([C@H]2NC(=O)NC(C)=C2C(=O)OCCc2ccccc2)c1Br 725565 XSHYHAMNTKCXJU-FQEVSTJZSA-N 475.339 3.880 0 50 JHAA COc1cccc(NC(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccc(OC)c(OC)c2)c1 1146863 XICYYRWVFMRGEW-UHFFFAOYSA-N 474.510 3.686 0 50 JHAA NS(=O)(=O)c1ccc(NC(=O)CSc2nnc(-c3ccccc3)c(-c3ccccc3)n2)cc1 2064221 HIIGDUXYBHQEJB-UHFFFAOYSA-N 477.571 3.584 0 50 JHAA COc1ccc(N(CC(=O)NCCSc2ccc(Cl)cc2)S(C)(=O)=O)cc1Cl 2170378 BUAVQKDPAYMREQ-UHFFFAOYSA-N 463.408 3.677 0 50 JHAA CCCc1nn2c(=O)cc(COC(=O)c3cccc(NC(=O)COc4ccc(F)cc4)c3)nc2s1 8607936 ADYYRJFQGLZCAM-UHFFFAOYSA-N 496.520 3.617 0 50 JHAA COc1cc(CN(Cc2cccnc2)S(=O)(=O)c2cccc(F)c2)ccc1O[C@@H]1CCOC1 11786200 ASKVTBOTQHOFKT-OAQYLSRUSA-N 472.538 3.788 0 50 JHAA CCC[C@@]1(C2CCN(C(=O)C3(c4ccccc4)CC3)CC2)NC(=O)N(CC[C@@H]2CCCN2C)C1=O 11839224 STDDTSLHSAMXSD-FIPFOOKPSA-N 480.653 3.532 0 50 JHAA Cc1nc(N2CCC(NCCc3cccc(Cl)c3)CC2)nc2cc(S(C)(=O)=O)ccc12 12051586 XUEJJGLNYBPGER-UHFFFAOYSA-N 459.015 3.796 0 50 JHAA CN(C)CC(=O)N(C)[C@H](Cc1ccccc1)C1CCN(C(=O)Cc2c[nH]c3ccccc23)CC1 12097563 WOJQTQSFAJDZMT-AREMUKBSSA-N 460.622 3.580 0 50 JHAA O=C(NCCc1ccncc1)c1cnn(-c2nccc(-c3ccc4c(c3)OCO4)n2)c1-c1ccco1 12097768 GQYVXWRENUJQDS-UHFFFAOYSA-N 480.484 3.686 0 50 JHAA O=C(C[C@]1(c2ccccc2)CC(=O)N(Cc2cccs2)C1=O)N1CCN(c2ccccc2)CC1 12218813 RHIHMXWWEDZUTA-HHHXNRCGSA-N 473.598 3.684 0 50 JHAA CC(C)(C)C(=O)N1CCN([C@H](CNS(=O)(=O)c2ccc(Cl)cc2)c2ccccc2)CC1 12381282 KDDQUGOHJLPBIV-OAQYLSRUSA-N 464.031 3.550 0 50 JHAA COc1ccccc1-n1cc(CN2C(=O)CC[C@@H]2CCNCc2cc3c(cc2Cl)OCO3)cn1 12452264 ZKZCXOBCGQIZDP-LJQANCHMSA-N 482.968 3.934 0 50 JHAA CCOC(=O)c1sc(NC(=S)NC(=O)c2cccc(OCC)c2)c(C(=O)OCC)c1C 12467659 ROLQIPYIHVAWOV-UHFFFAOYSA-N 464.565 3.935 0 50 JHAA CCn1nc(C)c(CN2CCC(n3nccc3NC(=O)c3ccc4c(c3)OCO4)CC2)c1C 12836032 PQTHIYHQFVIDBL-UHFFFAOYSA-N 450.543 3.534 0 50 JHAA CCCc1cc(C(=O)N2CCc3c(c(C(=O)N4CCCCC4)nn3CCCc3cccnc3)C2)no1 14747775 JNVVASCBUTYLHY-UHFFFAOYSA-N 490.608 3.676 0 50 JHAA COc1ccc(OC)c(-c2cc(Cl)c3c(c2)C[C@@H](CNC(=O)[C@H](CC(C)C)NC(C)=O)O3)c1 14986621 HWAVOGGVWPXEGF-UGKGYDQZSA-N 474.985 3.995 0 50 JHAA Cc1ccc(C)c(C(=O)N2CCC([C@]3(CCc4ccccc4)NC(=O)N(CCN(C)C)C3=O)CC2)c1 14991338 NJKBZAGSAXATCH-LJAQVGFWSA-N 490.648 3.641 0 50 JHAA Cc1cc(=O)c(C(=O)N[C@@H](C)c2nccs2)c(Cc2cccc(F)c2)n1CCCN1CCOCC1 14995572 STDOLTBIMNFBQA-IBGZPJMESA-N 498.624 3.556 0 50 JHAA CCOc1ccccc1[C@H]1NC(=O)N(CC(=O)Nc2ccc(C(F)(F)F)cc2)C2=C1C(=O)OC2 169758194 BQGBIEXGAVVNNL-HXUWFJFHSA-N 475.423 3.620 0 50 JHAA CN(C)c1ccc(-c2nc(CC[C@@H]3CC(C)(C)CO3)n([C@H]3CCCS(=O)(=O)C3)n2)c(F)c1 1875348890 GGQNWEVUGFTPEO-ZWKOTPCHSA-N 464.607 3.648 0 50 JHAA Cc1cnc(F)cc1C(=O)N(C)CCC1CCN(C(=O)c2c(Cl)nc3ccccn23)CC1 1875383457 VMLDLRXJNCOKIE-UHFFFAOYSA-N 457.937 3.845 0 50 JHAA COC(=O)c1c(C)oc2ccc(N(C(=O)c3ccncc3)S(=O)(=O)c3ccc(OC)cc3)cc12 645631 UYGLWCPGTLHAEQ-UHFFFAOYSA-N 480.498 3.967 0 50 JHAA COC(OC)C12c3ccccc3C(c3ccccc31)[C@@H]1C(=O)N(CCc3ccccc3)C(=O)[C@H]12 712662 HWNAFGOHPZGKRI-UDXLVXBTSA-N 453.538 3.894 0 50 JHAA Cc1cc(NC(=O)C2CCN(S(=O)(=O)c3cccs3)CC2)ccc1I 953255 FRZRRHVSPIWXSB-UHFFFAOYSA-N 490.388 3.701 0 50 JHAA O=C(CN(Cc1ccc(Cl)cc1Cl)S(=O)(=O)c1ccccc1)NCc1ccccn1 1093543 OJAFVNUSFAQOML-UHFFFAOYSA-N 464.374 3.896 0 50 JHAA CCc1ccccc1N(CC(=O)Nc1ccccc1C(=O)NCCc1ccccc1)S(C)(=O)=O 1141990 VCNXEBGAPURQAG-UHFFFAOYSA-N 479.602 3.626 0 50 JHAA CCOC(=O)c1c(NC(=O)CSc2nnnn2-c2ccccc2)sc2c1CC[C@H](C)C2 1895605 QAUHCLJWVLKCSJ-ZDUSSCGKSA-N 457.581 3.756 0 50 JHAA COC(=O)c1sc(NC(=S)N[C@@H](C)c2cc(OC)ccc2OC)c(C(=O)OC)c1C 2853997 AKYYNAULCONPMR-NSHDSACASA-N 452.554 3.695 0 50 JHAA COc1ccc(CC(=O)NC[C@H]2Cc3cc(-c4nc(C)cnc4C)cc(F)c3O2)cc1OC 11881634 LRJBGJHVPCOGMD-LJQANCHMSA-N 451.498 3.579 0 50 JHAA Cc1ccc(CNC(=O)c2cn(CCc3ccccn3)cc(C(=O)N3CCCC[C@H]3C)c2=O)cc1 12213665 RATJYNQJKMIYMY-OAQYLSRUSA-N 472.589 3.739 0 50 JHAA COCC(=O)Nc1cc(C(=O)N(C)[C@@H](C)c2nccs2)c2c(c1)nc(-c1ccncc1)n2C 14883379 XBVYOOCEESTQDN-AWEZNQCLSA-N 464.551 3.510 0 50 JHAA Cc1ccc(CSCCNC(=O)CN(c2ccc(Br)c(C)c2)S(C)(=O)=O)cc1 16292493 KCOLYTXEBAHPGS-UHFFFAOYSA-N 485.469 3.882 0 50 JHAA CCOC(=O)[C@H]1CCCN(C2CCN([C@@H]3CCC(=O)N(Cc4ccc(C)cc4)CC3)CC2)C1 39400183 HMULRVUDBWOQGL-BJKOFHAPSA-N 455.643 3.616 0 50 JHAA COc1cc(C(=O)N[C@@H]2CCCN(c3cc(-c4ccc(F)cc4)n[nH]3)C2)cc(OC)c1OC 169753511 YTIVFDMDMIRLKH-GOSISDBHSA-N 454.502 3.640 0 50 JHAA CN1C(=O)[C@@H]([C@H](c2ccc(F)c(F)c2)[C@@H]2C(=O)c3ccccc3N(C)C2=O)C(=O)c2ccccc21 239882115 DAIMXBDQTQXNJI-WBDAEOGXSA-N 474.463 3.999 0 50 JHAA Cn1ncc2c(O)nc(CN3CCCCN4CCCC[C@H]4CCc4cccc(c4)OCC3)nc21 1857696972 HEKTYCVIKHYZNG-NRFANRHFSA-N 464.614 3.531 0 50 JHAA C[C@@H]1C(=O)Nc2cc(C(=O)N[C@H](Cc3ccc(F)cc3)[C@@H]3COc4ccccc4O3)ccc2N1C 1875334308 JBSIRMQVDRPDOE-YCEDGAFSSA-N 475.520 3.784 0 50 JHAA NC(=O)c1ccc(NC2CC2)c(NC(=O)[C@H]2CC(=O)N(c3ccc4c(c3)Cc3ccccc3-4)C2)c1 2325875576 WUKDSEPNZUTFAX-IBGZPJMESA-N 466.541 3.923 0 50 JHAA COC(=O)Nc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3cccc(C(F)(F)F)c3)C2)cc1 953286 JDRKLQPCJVATJP-AWEZNQCLSA-N 485.484 3.923 0 50 JHAA COc1cc(NS(=O)(=O)c2ccc(NC(=O)/C=C/c3ccccc3Cl)cc2)nc(OC)n1 955278 RASCMMSIFMCQDC-KPKJPENVSA-N 474.926 3.600 0 50 JHAA CS(=O)(=O)N(CC(=O)Nc1ccc(I)cc1)c1cccc2ccccc12 1168164 JRTBHYAPBWNKEC-UHFFFAOYSA-N 480.327 3.849 0 50 JHAA c1ccc(-n2nnnc2SCc2cccc(CSc3nnnn3-c3ccccc3)n2)cc1 2331671 HZAGKHLCVWVMHQ-UHFFFAOYSA-N 459.564 3.618 0 50 JHAA CN(C)S(=O)(=O)N(CC(=O)NCCSCc1ccc(Cl)cc1Cl)c1ccccc1 8590574 RWEJBBRSKAUHSJ-UHFFFAOYSA-N 476.451 3.656 0 50 JHAA Cn1c(CCNC(=O)[C@@H]2CC23CCN(C(=O)c2cccc(Cl)c2F)CC3)nc2ccccc21 11911827 HRMYBBIPJROMQJ-KRWDZBQOSA-N 468.960 3.967 0 50 JHAA CC[C@@]1(C2CCN(Cc3sccc3C)CC2)NC(=O)N(C[C@H]2COc3ccccc3O2)C1=O 11971067 ODYQXRBUXWXPIV-DFBJGRDBSA-N 469.607 3.809 0 50 JHAA C[C@@H](CCN(C)C(=O)C[C@]1(c2ccccc2)CC(=O)N(CC2CCCCC2)C1=O)N1CCCC1 12186115 BHRIJDUABPJIJE-RBISFHTESA-N 467.654 3.987 0 50 JHAA CS(=O)(=O)c1ccc(-c2ccc3c(c2)C[C@H](CNC(=O)c2cccc(N4CCCC4=O)c2)O3)cc1 12212004 NPZLRCTXEMVCDM-HSZRJFAPSA-N 490.581 3.617 0 50 JHAA O=C(NCc1ccccc1)c1cn(C2CC2)cc(C(=O)N[C@H](c2ccco2)C(F)(F)F)c1=O 12278685 CVWOHNSOIJSOIX-HXUWFJFHSA-N 459.424 3.740 0 50 JHAA COc1ccc(CNC(=O)[C@@H]2C[C@H](COc3ccc(C)nc3)CN(Cc3ccncc3)C2)cc1 14535056 MNWVNPFCPRTSMR-BJKOFHAPSA-N 460.578 3.627 0 50 JHAA O=C1[C@@H]2[C@@H](ON(c3ccccc3)[C@H]2c2ccccn2)C(=O)N1c1ccc(Br)cc1 100733341 PXQSRQFGAHTJNW-SLFFLAALSA-N 450.292 3.895 0 50 JHAA Cc1cc(Br)c(O)c(NC(=O)c2cccc(S(=O)(=O)NC3CCCC3)c2)c1 1466423053 HELWQIGNFSDOKM-UHFFFAOYSA-N 453.358 3.936 0 50 JHAA CN([C@H](c1ccccc1)c1ccccc1Br)S(=O)(=O)c1cccc(S(N)(=O)=O)c1 1875307448 ZBTNNSZWERQIOB-HXUWFJFHSA-N 495.420 3.507 0 50 JHAA COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)Nc1cnn(C)c1-c1ccccc1 2325815442 RIEBDOBKJJWDRB-UHFFFAOYSA-N 469.567 3.914 0 50 JHAA O=C1CC[C@H](N2Cc3cc(NC(=O)NC4(Cc5ccc(Cl)cc5)CCCC4)ccc3C2=O)C(=O)N1 2325898264 YPUUYNOIHLXJHY-NRFANRHFSA-N 494.979 3.778 0 50 JHAA COC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3Cl)c(=O)n2[C@@H]1c1ccccc1Cl 2196833 QJVFVJXLUPHTIR-DPWKNNTCSA-N 459.354 3.715 0 50 JHAA CC(=O)Nc1ccc(NC(=O)CSc2nnc(NC(=O)CCc3ccccc3)s2)cc1 2847039 OFOPUOUTRMCHTM-UHFFFAOYSA-N 455.565 3.799 0 50 JHAA CN(c1ccccc1C(=O)N1CCN(c2ccccc2F)CC1)S(=O)(=O)c1ccccc1 2859006 LVVYDXWZVABOCQ-UHFFFAOYSA-N 453.539 3.613 0 50 JHAA COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(F)c(F)c2)c2ccc(F)cc2)cc1 2875439 NXFRBXJBJXRPBU-UHFFFAOYSA-N 450.438 3.947 0 50 JHAA O=C(CSc1nc(Nc2ccccc2)nc(N2CCOCC2)n1)NC12CC3CC(CC(C3)C1)C2 9235885 NLKSCCPNOIUGGK-UHFFFAOYSA-N 480.638 3.629 0 50 JHAA COC(=O)C1=CN(C[C@H]2CCCO2)C=C(C(=O)OC)C1c1ccc(OCc2ccccc2)c(OC)c1 10014001 PYOCOPGRBAXANQ-OAQYLSRUSA-N 493.556 3.966 0 50 JHAA COC(=O)c1c(OCc2ccccn2)cc(=O)n2c1CCN(C(=O)c1ccc(C(C)(C)C)cc1)CC2 12247761 HHLMAQNYQAPWTR-UHFFFAOYSA-N 489.572 3.605 0 50 JHAA CCOc1ccccc1-c1nnc(SCC(=O)N2CCN(c3ccccc3OC)CC2)o1 13942855 PANAWGOIBCUKER-UHFFFAOYSA-N 454.552 3.585 0 50 JHAA COC(=O)c1c(S(=O)(=O)Nc2cccc(F)c2)sc2c1CCN(C(=O)CC1CCCC1)C2 14972202 OEFLHXODZAJEBN-UHFFFAOYSA-N 480.583 3.940 0 50 JHAA COCc1c(C(=O)NCc2cn3ccsc3n2)c(=O)cc(C)n1CCc1ccccc1Cl 14990395 SUYIXRSQSZJFGX-UHFFFAOYSA-N 470.982 3.838 0 50 JHAA COc1ccccc1[C@H]([C@@H](O)C(=O)c1c[nH]c2ccccc12)N1CCN(c2ccccn2)CC1 15017761 JYXMDXDJCVFHGL-XNMGPUDCSA-N 456.546 3.679 0 50 JHAA Cc1ccc(S(=O)(=O)n2c(I)cc3c(Br)ccnc32)cc1 30678007 KYVSBRIXLHDOBQ-UHFFFAOYSA-N 477.121 3.949 0 50 JHAA CC(C)OC(=O)c1ccc(NC(=O)[C@@H](Cc2ccccc2)N2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)cc1 101956463 DNIALPQMOMJZMM-KHFRZORUSA-N 474.557 3.833 0 50 JHAA O=C1N=C(SCc2ccccc2)NN2C1=c1ccccc1=N[C@@H]2c1cccc(Br)c1 137250829 ORGVOXJAHGQXCN-NRFANRHFSA-N 477.387 3.526 0 50 JHAA CCOc1cccc([C@@H]2CC(c3cccc(NS(C)(=O)=O)c3)=NN2S(=O)(=O)c2ccccc2)c1 170612681 YLPSFHWXXAMCOM-DEOSSOPVSA-N 499.614 3.997 0 50 JHAA O=C(N[C@@H]1C[C@H]2C[C@H]1[C@@H]1CCC[C@@H]21)c1cccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)c1 247739984 NIODIQSZXWQDSZ-DENWASCKSA-N 468.575 3.813 0 50 JHAA COC(=O)CC[C@@H]1CN(Cc2ccccc2)CC[C@H]1N1CCN(c2ccccc2OC)CC1 247841787 OIJYVUARTLZTEQ-DNQXCXABSA-N 451.611 3.661 0 50 JHAA CCOC(=O)c1cnc(O)c([C@H](CC(=O)NCc2ccc(OC)cc2)c2ccc(OC)cc2)c1O 253496606 WLMZVXLTIZSVOZ-HXUWFJFHSA-N 480.517 3.525 0 50 JHAA Cn1cc(C[C@H](NC(=O)OC(C)(C)C)C(=O)NCCc2nc3ccccc3[nH]2)c2ccccc21 263588374 SOBYPDNLUQEEFP-NRFANRHFSA-N 461.566 3.849 0 50 JHAA Cc1nn(C)c(OCC(F)(F)F)c1CNc1cccc(C(=O)N2CCCC[C@@H]2CCO)c1 1461317833 KATFKFNDLZMSKQ-GOSISDBHSA-N 454.493 3.659 0 50 JHAA CCN1CCN(CCNC(=O)c2cc(-c3ccc(OC)cc3)nc3c2c(C)nn3-c2ccccc2)CC1 1875325239 JWGBTZNLSGQTHF-UHFFFAOYSA-N 498.631 3.772 0 50 JHAA CC(C)(C)OC(=O)N[C@H]1CCc2ncc(NC(=O)NC[C@](C)(O)c3ccc(F)cc3F)cc2C1 1875327160 SJISDZGHAIMIHN-FYSMJZIKSA-N 476.524 3.771 0 50 JHAA CN(CCN(C)C(=O)Cc1coc(-c2ccccc2)n1)C(=O)Cc1coc(-c2ccccc2)n1 2325730290 KRLNKQRPSKRYRN-UHFFFAOYSA-N 458.518 3.699 0 50 JHAA Cc1c(NC(=O)C(=O)Nc2cnn(-c3ccc(F)cc3F)c2C)cnn1-c1ccc(F)cc1F 2325770826 JNFSVGHRYPJZLX-UHFFFAOYSA-N 472.402 3.808 0 50 JHAA COc1ccc([C@@H](NC(=O)c2ccc(-c3ccccc3Br)n2C)C(=O)O)cc1O 2325824173 RSMUIKQZUQCRCF-LJQANCHMSA-N 459.296 3.725 0 50 JHAA C[C@@H](c1ccc(-n2cnc3ccccc32)cc1)N(C)C(=O)C[C@@H]1NC(=O)c2ccccc2NC1=O 2325877577 VATLVLGFQZLRQS-SBUREZEXSA-N 467.529 3.686 0 50 JHAA CCOc1cc([C@@H]2NC(=S)NC(C)=C2C(=O)Nc2ccccc2OC)cc(Br)c1O 1126520 ZWGQHIYEPBQLOB-SFHVURJKSA-N 492.395 3.994 0 50 JHAA COC(=O)[C@@H](Cc1ccccc1)NC(=O)c1cc2c(n(-c3ccccc3)c1=O)CC(C)(C)CC2=O 1148187 HPBDZYCDNPUTHB-JOCHJYFZSA-N 472.541 3.507 0 50 JHAA COc1ccc(S(=O)(=O)N(C)CC(=O)Nc2ccc(Br)cc2F)cc1Cl 2870772 LAVFSMQMBNKTFU-UHFFFAOYSA-N 465.728 3.509 0 50 JHAA O=C1NC(=O)[C@](Cc2ccccc2F)(C2CCN(Cc3ccc(CN4CCCCC4)s3)CC2)N1 11982307 WDVYQQATMKASIK-SANMLTNESA-N 484.641 3.906 0 50 JHAA CCCNC(=O)c1cc(=O)n(CC(=O)Nc2ccc(Br)cc2F)c2ccccc12 12411158 FULCAADDZQNYTM-UHFFFAOYSA-N 460.303 3.682 0 50 JHAA biogenic,in-vitro Cc1nc(C(=O)N2CCc3c(c(C(=O)N(C)Cc4cscn4)nn3Cc3ccccc3)C2)cs1 14745363 SXLZLANBQSWQJI-UHFFFAOYSA-N 492.630 3.624 0 50 JHAA CCn1c2ccccc2c2cc(CN3CCc4nnc([C@H](NS(C)(=O)=O)C(C)C)n4CC3)ccc21 14881871 AJIWWMKGYDJQAN-RUZDIDTESA-N 494.665 3.711 0 50 JHAA Cc1nonc1CNC(=O)[C@@H]1C[C@@H](Sc2ccc(F)cc2)CN1Cc1c(F)cccc1F 64066911 FLJMJEXBCMWJHG-IERDGZPVSA-N 462.497 3.847 0 50 JHAA O=C(NCCCc1ccccc1)C1CCN(C(=O)c2ncn3c2CO[C@H](c2ccc(F)cc2)C3)CC1 169758602 RCELKQPIIZQRRX-VWLOTQADSA-N 490.579 3.895 0 50 JHAA C[C@H]1CCC[C@@H](C)N1C(=O)c1cc(Cl)ccc1NC(=O)CN1C(=O)[C@@H]2CC=CC[C@H]2C1=O 247873805 MZUTWHRKCGHWBV-CYGHRXIMSA-N 457.958 3.633 0 50 JHAA Cc1ccccc1N1C(=O)[C@H]2[C@@H](C1=O)[C@@H]1CCCN1[C@@]21c2ccccc2-n2c1nc1ccccc1c2=O 253388500 DRWOXYHLJRPGPQ-INVAMZEASA-N 488.547 3.535 0 50 JHAA C[C@@H]1Oc2ccc(NC(=O)c3cc(S(=O)(=O)N4c5ccccc5C[C@H]4C)ccc3F)cc2NC1=O 729170848 AQJOKZUDCCTKDW-CABCVRRESA-N 495.532 3.937 0 50 JHAA COc1ccc(N(C(=O)[C@@H]2C[C@H]2c2ccc(Br)cc2)[C@@H]2CCS(=O)(=O)C2)cc1 2325819574 JQUXEILRNIHNBA-YZGWKJHDSA-N 464.381 3.782 0 50 JHAA CCOc1cc(C(=S)N2CCOCC2)ccc1OC(=O)/C=C/c1ccc(OC)c(OC)c1 1061729 GGLVJPYLWWVHII-UXBLZVDNSA-N 457.548 3.729 0 50 JHAA COC(=O)c1ccccc1NC(=O)CN(Cc1ccccc1)S(=O)(=O)c1ccc(OC)c(C)c1 1075768 VOMGCRAMXXEAKR-UHFFFAOYSA-N 482.558 3.620 0 50 JHAA COc1ccc(OC)c(S(=O)(=O)N2CCC(C(=O)Nc3cccc(C(F)(F)F)c3)CC2)c1 1076913 TZWKLVRDNGEKRZ-UHFFFAOYSA-N 472.485 3.762 0 50 JHAA Cc1ccc(N(Cc2ccc(C(=O)Nc3ccccc3C(N)=O)cc2)S(C)(=O)=O)cc1C 1112641 BPEFPNYHSJGTHT-UHFFFAOYSA-N 451.548 3.621 0 50 JHAA COc1ccc(CNC(=O)CN(c2ccc(OC)cc2)S(=O)(=O)c2ccc(C)cc2)cc1 1174124 VGWOQZUUSXWQBJ-UHFFFAOYSA-N 454.548 3.524 0 50 JHAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(F)cc3)c(=O)n2[C@H]1c1ccccc1Cl 1839534 MTTSNMUGRVOTET-SQWSFHKJSA-N 456.926 3.591 0 50 JHAA Cn1ncc(I)c1C(=O)Nc1c(F)c(F)c(Br)c(F)c1F 2739350 GZQUGRIJWGZVGC-UHFFFAOYSA-N 477.981 3.596 0 50 JHAA CCOc1ccccc1N(CC(=O)NCc1ccccn1)S(=O)(=O)c1ccc(SC)cc1 6296238 QGTNNZAXWONLRK-UHFFFAOYSA-N 471.604 3.714 0 50 JHAA CCCC[S@@](=O)C[C@@H](COCc1ccccc1)OC(=O)CSc1nc(C)cc(C)n1 6552555 FFULOTQQURQAID-KEEVHDRGSA-N 450.626 3.863 0 50 JHAA CCn1c(SCC(=O)Nc2ccc(S(=O)(=O)Nc3ccccn3)cc2)nnc1-c1ccccc1 8432816 MJLILFOYULMGTL-UHFFFAOYSA-N 494.602 3.892 0 50 JHAA CCn1c(CCC(=O)Nc2ccccc2F)nnc1SCC(=O)Nc1ccc(OC)cc1 9304254 IQEMBFNISYHYCH-UHFFFAOYSA-N 457.531 3.748 0 50 JHAA O=C(NCC1CCCCC1)c1cn(C2CC2)cc(C(=O)NC2CCN(Cc3ccccc3)CC2)c1=O 11908894 UBWLADIJDCRKDW-UHFFFAOYSA-N 490.648 3.888 0 50 JHAA Cc1onc(-c2ccccc2)c1C(=O)N1CCc2nnc([C@@H](NC(=O)c3ccoc3)C(C)C)n2CC1 12078077 DPJWPKUCNKORLU-QFIPXVFZSA-N 488.548 3.660 0 50 JHAA CN(C)S(=O)(=O)Nc1ccc(N2CCC(NCc3ccc(OC(F)(F)F)cc3)CC2)cc1 12154558 WMCAYGXSLMDMQQ-UHFFFAOYSA-N 472.533 3.562 0 50 JHAA C[C@@H](CNC(=O)c1cn(C)c2ccccc2c1=O)Oc1cccc(CN(C)Cc2ccoc2)c1 12330966 YHZWJXJZYYLRGC-IBGZPJMESA-N 459.546 3.961 0 50 JHAA CCN1C(=O)N(CCCc2cccnc2)C(=O)C12CCN(Cc1nc3ccccc3s1)CC2 14534982 VWGAYQUYTZMFHA-UHFFFAOYSA-N 463.607 3.943 0 50 JHAA COc1ccc(CCN2C(=O)N(CC(C)C)C(=O)C23CCN(Cc2cccnc2)CC3)cc1 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NULRHLISWFWAQA-JOCHJYFZSA-N 451.523 3.882 0 50 JHAA CCOc1ccccc1N(CC(=O)Nc1cc(OC)ccc1OC)S(=O)(=O)c1ccccc1 857859 WQYKBWBTQICIJL-UHFFFAOYSA-N 470.547 3.937 0 50 JHAA COc1cccc(N(CC(=O)NCCSCc2ccc(Cl)c(Cl)c2)S(C)(=O)=O)c1 2989310 QUZURROWDOCJCV-UHFFFAOYSA-N 477.435 3.818 0 50 JHAA CCNC(=O)c1cn([C@H](C)CC)cc(C(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)c1=O 11786528 KEXQMOQXNPZDCR-MRXNPFEDSA-N 478.515 3.550 0 50 JHAA CC(C)CCn1cc(C(=O)NC(C)(C)C)c(=O)c(C(=O)N2CCC([C@@H](C)N3CCCC3)CC2)c1 12038466 ANRQEUVDBHGEFE-HXUWFJFHSA-N 472.674 3.759 0 50 JHAA Cc1nc(C(=O)NC[C@H]2CCC3(CCN(Cc4cc5c(cc4Cl)OCO5)CC3)O2)cs1 12099563 CFVVEXHXVAEIHI-MRXNPFEDSA-N 463.987 3.777 0 50 JHAA OCCOc1cccc(CN2CCOc3ccc(CN4CCC(Oc5cccnc5)CC4)cc3C2)c1 12243503 ZXZFLHNVCMKSQP-UHFFFAOYSA-N 489.616 3.891 0 50 JHAA COc1ccc(Cl)cc1S(=O)(=O)N1CCC(C(=O)Nc2cccc(C(C)=O)c2)CC1 12380237 RUKNNDMRZMLPLP-UHFFFAOYSA-N 450.944 3.591 0 50 JHAA CCN1C(=O)N(C2Cc3ccccc3C2)C(=O)C12CCN(Cc1cc3c(cc1Cl)OCO3)CC2 14543822 ZKEMNPIAXUPPKC-UHFFFAOYSA-N 481.980 3.855 0 50 JHAA COC(=O)C1=C(C)N=c2s/c(=C/c3ccc(Cl)cc3Cl)c(=O)n2[C@@H]1c1cccs1 15922372 LFPUOKKXHRZVNH-YBYKNVHQSA-N 465.383 3.777 0 50 JHAA COC(=O)C[C@@H](c1cccc(O)c1)c1c(O)c(C(C)=O)cc([C@@H]2OCc3cnc(C)c(O)c32)c1O 263586005 OWMVPTMESZCOFP-QYBDOPJKSA-N 479.485 3.730 0 50 JHAA biogenic CCCN(CC(=O)Nc1ccccc1C)C(=O)CSc1nncn1-c1cccc(NC(C)=O)c1 497244061 AXTFMIJQZSHFPV-UHFFFAOYSA-N 480.594 3.504 0 50 JHAA O=C(CCCn1cnc2ccccc2c1=O)NC[C@H](CN1Cc2ccccc2C1=O)c1ccccc1 1775971822 NVNCDPRTOHLBRH-HSZRJFAPSA-N 480.568 3.733 0 50 JHAA COc1ccc(NC(=O)[C@@H](C)n2cnc3c(N)ncnc32)cc1OCc1ccc2ccccc2n1 1875387633 QJZZGYLGIOMAND-OAHLLOKOSA-N 469.505 3.744 0 50 JHAA O=C(N[C@H]1CCCc2cn(C3CCCC3)nc21)C(=O)N[C@@H]1CCCc2cn(C3CCCC3)nc21 2325816865 HLUGGGFKPMDNCJ-SZPZYZBQSA-N 464.614 3.997 0 50 JHAA CC[C@@H]1Oc2cc([C@H](C)NCC(=O)Nc3ccc4nc(C(F)(F)F)[nH]c4c3)ccc2NC1=O 2325851187 RHZXPGIPVJYYJZ-GTNSWQLSSA-N 461.444 3.981 0 50 JHAA Nn1cnnc1S[C@H]1c2cccc3cccc(c23)[C@@H]1NS(=O)(=O)c1ccc(Cl)cc1 1128638 CVZLKWAZYVPWRC-OALUTQOASA-N 457.968 3.665 0 50 JHAA CCOC(=O)c1c(NC(=O)CSc2nc3sc(C(=O)O)c(C)c3c(=O)[nH]2)sc(C)c1C 2709280 ZLLXJYWNLYZIJS-UHFFFAOYSA-N 481.577 3.577 0 50 JHAA O=C(O)c1ccc(NC(=O)c2ccc(Br)c(S(=O)(=O)N3CCCCCC3)c2)cc1 2811629 PBNCKLKFDFMLIX-UHFFFAOYSA-N 481.368 3.964 0 50 JHAA O=C(O)c1ccc(S(=O)(=O)c2ccc3c4c(cccc24)C(=O)N(c2cccc(O)c2)C3=O)cc1 6076561 SBIYLAGXMRJBCJ-UHFFFAOYSA-N 473.462 3.877 0 50 JHAA CCOCCCNC(=O)CC[C@H]1CN(CC(C)C)CC[C@H]1N1CCN(c2ccccc2F)CC1 11788876 ZACGLVXNQQHPFT-UKILVPOCSA-N 476.681 3.617 0 50 JHAA COc1cc(C[C@@]2(CCC(=O)NCC3(c4ccccc4)CCOCC3)CCC(=O)N2)ccc1F 11814302 XLEUQEULHZYSLI-HHHXNRCGSA-N 468.569 3.670 0 50 JHAA COCC(=O)Nc1cc(C(=O)N2CCOc3ccccc3C2)c2c(c1)ncn2CCc1ccccc1 12246291 FYTMSESQBNHCCF-UHFFFAOYSA-N 484.556 3.899 0 50 JHAA COc1cccc(CO[C@@H]2CN(Cc3cccc(OC)c3)CC(=O)N(Cc3ccccn3)C2)c1 14530977 QFMLAMQVDVFLJR-AREMUKBSSA-N 461.562 3.529 0 50 JHAA Cc1nc2ccccc2n1CCC(=O)N1CC(=O)N(C2CCCCC2)C[C@H](OCc2cccnc2)C1 14534709 RJAQMPVQMZGSLX-XMMPIXPASA-N 489.620 3.719 0 50 JHAA COC(=O)c1cccc(-c2cc(Cl)c3c(c2)C[C@@H](CNC(=O)CCn2ccc(C)n2)O3)c1 14879245 QMTNQFFSCBITAN-FQEVSTJZSA-N 453.926 3.809 0 50 JHAA Cc1ccc(C(=O)N2CCC([C@@]3(CCc4ccccc4)NC(=O)N(CCN(C)C)C3=O)CC2)c(C)c1 14955758 WKCAKKXVIAAJRV-GDLZYMKVSA-N 490.648 3.641 0 50 JHAA COc1cc(=O)n2c(c1C(=O)N1CCc3ccccc3C1)CCN(CC1=CC[C@H]3C[C@@H]1C3(C)C)CC2 14963330 QFANIFPPQZUMFD-ZEQRLZLVSA-N 487.644 3.906 0 50 JHAA CCNC(=O)c1cn(CCc2ccccc2)cc(C(=O)N[C@H](C)c2ccccc2Cl)c1=O 14975864 WLMYYBVCQICHQG-QGZVFWFLSA-N 451.954 3.985 0 50 JHAA COc1ccc(CN2CCN(CCOc3ccc(Br)cc3C)CC2)c(OC)c1OC 22942856 PLIUFHBUVCRHOQ-UHFFFAOYSA-N 479.415 3.980 0 50 JHAA CS(=O)(=O)Nc1ccccc1C1=NN(S(=O)(=O)c2ccccc2)[C@@H](c2ccc(F)cc2)C1 225498376 JKMSKOPWUYYNLX-JOCHJYFZSA-N 473.551 3.737 0 50 JHAA Cc1cc(C)cc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@@H]5[C@H]6C=C[C@@H]([C@@H]7C[C@H]67)[C@H]5C4=O)cc3)CC2=O)c1 239284770 CACUQEVLHKMITF-FHRSFGDESA-N 496.563 3.819 0 50 JHAA CCN1C(=O)[C@]2(c3ccccc31)[C@@H]1C(=O)N(c3cc(Cl)cc(Cl)c3)C(=O)[C@H]1[C@@H]1CCCN12 249693986 OOGVVLACMFNPTO-XHOYROJHSA-N 470.356 3.839 0 50 JHAA CCN1C(=O)[C@]2(c3ccccc31)[C@@H]1C(=O)N(c3cccc4ccccc34)C(=O)[C@H]1[C@H]1CCCN12 249694569 PEGRHPCEDBXBQM-DELVEFKNSA-N 451.526 3.685 0 50 JHAA CC(C)c1ccc(NC(=O)[C@@H]2[C@H]3C=C[C@@]4(O3)[C@@H]3[C@@H](C)C(=O)C[C@H](c5ccco5)N3C(=O)[C@H]24)cc1 252347017 RWISOSJGNMQOPH-ITOFANOTSA-N 460.530 3.842 0 50 JHAA COc1cccc(C(=O)NC[C@H](C)Oc2ccc(CN3CCN(Cc4cccnc4)CC3)cc2)c1 299759608 PHHUVYGLOBPUOK-QFIPXVFZSA-N 474.605 3.605 0 50 JHAA O=C(OCc1nnnn1-c1ccc(C(F)(F)F)cc1)c1cnc2c(cnn2Cc2ccccc2)c1 919053597 LHVRPUSVOHGHSA-UHFFFAOYSA-N 479.422 3.831 0 50 JHAA Cc1noc2nc(-c3cccc(C(F)(F)F)c3)cc(C(=O)N3CC[C@@H](Cn4ccnn4)C3)c12 1875318602 VALZJFZPJYLSEC-CQSZACIVSA-N 456.428 3.971 0 50 JHAA CC(C)(C)OC(=O)N1CCN(c2ncc(NC(=O)NC[C@@H]3CC[C@H](c4ccccc4)O3)cn2)CC1 1875327313 VBALNBPLUMZAHR-LEWJYISDSA-N 482.585 3.576 0 50 JHAA O=C(C[C@H](O)c1ccc(Cl)cc1)NC1CCN(C(=O)C[C@H](O)c2ccc(Cl)cc2)CC1 1875379758 WGQGACTWZSULID-SFTDATJTSA-N 465.377 3.648 0 50 JHAA CCOC(=O)c1csc(N2CCN(Cc3c[nH]nc3-c3ccc(Br)cc3)CC2)n1 2325862079 IOOHQGHUZIJZJT-UHFFFAOYSA-N 476.400 3.795 0 50 JHAA CCS(=O)(=O)Nc1cc(C(=O)N(C)C[C@H](O)c2ccccc2)c2c(c1)nc(-c1ccccc1)n2C 11785115 BNCRPLSSOLQISA-QHCPKHFHSA-N 492.601 3.808 0 50 JHAA COc1cc(C[C@]2(CCC(=O)NCC3(c4ccccc4)CCOCC3)CCC(=O)N2)ccc1F 11814304 XLEUQEULHZYSLI-MHZLTWQESA-N 468.569 3.670 0 50 JHAA COc1ccc(C(=O)NC[C@@H]2Cc3cc(-c4ccc(S(C)(=O)=O)cc4)ccc3O2)c(OC)c1OC 12056133 DQCWMKVXXCYMCT-IBGZPJMESA-N 497.569 3.516 0 50 JHAA O=C1CC[C@@](CCC(=O)N2CCN(C(=O)c3ccco3)CC2)(Cc2ccc(-c3ccccc3)cc2)N1 12332460 YVAXDVBAJLMCRU-GDLZYMKVSA-N 485.584 3.903 0 50 JHAA CC(C)CN1C(=O)N(C2Cc3ccccc3C2)C(=O)C12CCN([C@H](C)CCn1cccn1)CC2 14733420 ONJFDYCYHHDHHX-OAQYLSRUSA-N 463.626 3.584 0 50 JHAA COC(=O)c1c(NC(=O)Cc2ccccc2)c2cc(N[C@H](C)C(=O)OC)cnc2n1CC(C)C 14754401 LNPQFZQCTPIWDO-MRXNPFEDSA-N 466.538 3.634 0 50 JHAA O=C(CCN1Cc2ccccc2O[C@H](c2ccccc2)C1)NCCCn1nnc2ccccc21 14888733 UDIDCKRJYFBIJZ-SANMLTNESA-N 455.562 3.964 0 50 JHAA COc1ccc(CCN2C(=O)N[C@](C)(C3CCN(Cc4nc5ccccc5nc4C)CC3)C2=O)cc1 19774192 QEWZCKOFHGUFEP-MUUNZHRXSA-N 487.604 3.712 0 50 JHAA COC(=O)c1c(NC(=S)NNS(=O)(=O)c2c(C)cc(C)cc2C)sc2c1CC[C@@H](C)C2 20344477 KZCVNYWWRJCNKS-LLVKDONJSA-N 481.665 3.765 0 50 JHAA CC(=O)Oc1cc(OC(C)=O)cc(N2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)c1 22258308 CGQLMODIELVUCP-TXFWVUOCSA-N 467.477 3.934 0 50 JHAA C[C@@H](CNC(=O)c1cnsn1)Oc1cccc(CN2CCN(c3cccc(Cl)c3)CC2)c1 55037157 MWGJMRMNYXPFSI-KRWDZBQOSA-N 472.014 3.711 0 50 JHAA COCCCN1C(=O)[C@H]2[C@@H](C1=O)[C@@H]1C=Cc3cc(Br)ccc3N1[C@H]2C(=O)c1ccccc1 247819428 CLHIUAVAKWREBE-MYGLTJDJSA-N 495.373 3.554 0 50 JHAA O=C(CN(c1ccc(I)cc1)S(=O)(=O)c1ccccc1)NC1CCCCC1 1148348 OIIVSPFBHLRSJO-UHFFFAOYSA-N 498.386 3.935 0 50 JHAA COc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3cccc(Br)c3)CC2)cc1OC 9845896 OLHHFQJETYTCLD-UHFFFAOYSA-N 483.384 3.506 0 50 JHAA COCc1ccc(C(=O)Nc2ccc(-c3nc(CNC(=O)CCCn4cncn4)c(C)o3)cc2)s1 11784343 YVSCDMGKKMPPCU-UHFFFAOYSA-N 494.577 3.798 0 50 JHAA CC[C@@H](C)n1cc(C(=O)NCCc2nc3ccccc3[nH]2)c(=O)c(C(=O)N2CCCCCC2)c1 11789886 BQFRHRIBPAVNST-GOSISDBHSA-N 463.582 3.684 0 50 JHAA CN(Cc1ccsc1)C(=O)c1cc(NS(C)(=O)=O)cc2ncn(CCc3ccccc3)c12 11912318 HOOPESSJLNTUJV-UHFFFAOYSA-N 468.604 3.984 0 50 JHAA COc1ccc(-c2cc(C(=O)N[C@@H](C)c3cccs3)cc(-n3cnnn3)c2)c(OC)c1OC 12191216 HQDGZOIWFJUNMM-AWEZNQCLSA-N 465.535 3.908 0 50 JHAA CCOC(=O)N1CCN(c2c(Cl)cccc2NC(=O)c2cc(OC)c(OC)c(OC)c2)CC1 12413564 NTUSSHOPRAAVIY-UHFFFAOYSA-N 477.945 3.897 0 50 JHAA COCc1c(C(=O)NC[C@@H]2CCCN3CCCC[C@H]23)cnn1-c1nccc(-c2cccs2)n1 14881770 OFHCZTIQDJGQQM-FXAWDEMLSA-N 466.611 3.532 0 50 JHAA COCCN(Cc1cc2ccc(SC)cc2nc1N1CCOCC1)C(=O)c1cncs1 14956263 YGNPPAUDWKGSLJ-UHFFFAOYSA-N 458.609 3.539 0 50 JHAA O=C1CCN(c2ccccc2C(=O)NCCN2Cc3ccccc3O[C@@H](c3ccsc3)C2)C(=O)N1 15066610 RIPKJYRFWDPJCF-HSZRJFAPSA-N 490.585 3.560 0 50 JHAA O=C1CC[C@](CCC(=O)N2CCC(Oc3ccccc3F)CC2)(Cc2ccc3c(c2)OCO3)N1 15069847 DPHQCJOJMXUFFV-SANMLTNESA-N 468.525 3.596 0 50 JHAA CC(C)NC(=O)CN1CCN(Cc2cc3ccc(F)cc3n(CCSc3ccccc3)c2=O)CC1 22910896 QOLJJWKLDHGPJK-UHFFFAOYSA-N 496.652 3.575 0 50 JHAA O=C(c1cncs1)N1CCC(Oc2cccc(CN3CCN(Cc4cccnc4)CC3)c2)CC1 23361602 NHDBOPRKIFFVJW-UHFFFAOYSA-N 477.634 3.540 0 50 JHAA COCCNC(=O)[C@@H]1C[C@H](NCc2cccc3ccccc23)CN1Cc1cccc(Cl)c1 32523795 UHPQYIDUHGZYBG-ZCYQVOJMSA-N 451.998 3.989 0 50 JHAA O=C(CN1C(=O)N[C@H](c2ccc(Cl)cc2)C2=C1COC2=O)Nc1ccc(Br)cc1F 169757841 VYJIIIBCAKBWHL-GOSISDBHSA-N 494.704 3.758 0 50 JHAA O=C1CNC(=O)N1CC(=O)N1N=C2/C(=C\c3ccc(F)cc3)CCC[C@H]2[C@@H]1c1ccc(F)cc1 229475385 MZULIBLTJFKIGH-KCJXZXRISA-N 464.472 3.640 0 50 JHAA Cc1ccc(N2C(=O)[C@H]3[C@@H](C2=O)[C@H](C(=O)Nc2ccccc2)N2N=Cc4ccccc4[C@@H]32)c(C)c1 247898132 YGONRLGRJSZDIZ-FQUZAXHOSA-N 464.525 3.821 0 50 JHAA CCS(=O)(=O)Nc1cccc(N2CCC(NC[C@@H](c3ccc(F)cc3)N3CCCC3)CC2)c1 299774832 IBWNJFGMRTUGLF-VWLOTQADSA-N 474.646 3.983 0 50 JHAA Cc1ccc(C(=O)NC[C@@H](C)Oc2ccc(CN3CCN(Cc4cccnc4)CC3)cc2)s1 299778779 NMXAEBAZJXXARX-HXUWFJFHSA-N 464.635 3.967 0 50 JHAA CC[C@H](C)CC(=O)Nc1nc2c(s1)C(=O)C[C@H](C(=O)NCc1nnc(-c3ccccc3)o1)C2 299801771 YADVLIWNLIRXKY-DZGCQCFKSA-N 467.551 3.629 0 50 JHAA CC(C)[C@H](OC(=O)CNC(=O)c1cccc(Br)c1)C(=O)Nc1cccc2ncccc12 877692548 IENFZVDDLCVXOL-NRFANRHFSA-N 484.350 3.934 0 50 JHAA CC(C)(C)OC(=O)N1CCSC[C@H]1CC(=O)NCc1ccn(-c2ccc(Br)cc2)n1 1875319481 DXIBCGWXYFZQOI-GOSISDBHSA-N 495.443 3.994 0 50 JHAA CCn1cc(C(=O)NS(=O)(=O)c2ccc3c(c2)c2ccccc2n3C)c(C(F)(F)F)n1 1875344953 PPMJAROCWDTCKX-UHFFFAOYSA-N 450.442 3.685 0 50 JHAA COc1ccc(Br)c2[nH]c(C(=O)N3CSC[C@@H]3C(=O)Nc3ncc(C)s3)cc12 2325853775 AZFLJEAJTQOBTK-CYBMUJFWSA-N 481.397 3.858 0 50 JHAA O=C(c1cnn2c1N[C@@H](c1ccc(Br)cc1)C[C@@H]2C(F)(F)F)N1CCOCC1 714872 ZNCOIWUQWPBCLS-HUUCEWRRSA-N 459.266 3.778 0 50 JHAA Cc1cccc(C(=O)N[C@H](c2nnc(SCC(=O)NCCc3ccccc3)n2C)C(C)C)c1 1124775 QRQSQFYPUAZLSS-QFIPXVFZSA-N 465.623 3.702 0 50 JHAA C[C@@H]1CCc2sc3c(c2C1)c1ncnn1c(=O)n3CC(=O)c1ccc(Br)cc1 2886966 KNSYNTCNLBNGDR-LLVKDONJSA-N 457.353 3.876 0 50 JHAA COC(=O)c1ccc(NC(=S)N[C@@H](NC(=O)c2ccccc2)C(Cl)(Cl)Cl)cc1 3129784 DUCLWGQSFQFMGW-MRXNPFEDSA-N 460.770 3.886 0 50 JHAA COc1ccc(OC2CCN(C(=O)CC[C@]3(Cc4ccc(OC)cc4F)CCC(=O)N3)CC2)cc1 11841592 HZWOZUKKEQXPMR-MHZLTWQESA-N 484.568 3.884 0 50 JHAA CCC(CC)C(=O)N1CCC([C@@]2(c3cccnc3)NC(=O)N(CCc3cccs3)C2=O)CC1 12039337 UQYGYZSLMOEUFC-VWLOTQADSA-N 468.623 3.808 0 50 JHAA O=C([C@@H]1CC12CCN(Cc1cccn1-c1ccccn1)CC2)N1CCN(c2ccccc2)CC1 12126787 ZQKSJOZLNDTCJO-VWLOTQADSA-N 455.606 3.823 0 50 JHAA CCOC(=O)N1CCC(N[C@H]2CCc3c(sc4ncn(C5Cc6ccccc6C5)c(=O)c34)C2)CC1 12332052 HJMXORJIZVAHJW-FQEVSTJZSA-N 492.645 3.866 0 50 JHAA O=C(Nc1ccc(F)c(F)c1)[C@H]1CC12CCN(C(=O)c1ccc(N3CCOCC3)cc1)CC2 12510430 JHNMDFXULHWWBF-HXUWFJFHSA-N 455.505 3.682 0 50 JHAA C[C@@H](CNc1cc(C(=O)NCCCn2ccnc2)cc(S(=O)(=O)N2CCCC2)c1)c1ccccc1 14751688 DSSITMBHODSWIA-NRFANRHFSA-N 495.649 3.703 0 50 JHAA COC(=O)c1c(OC2CCCC2)cc(=O)n2c1CCN([C@H](C)CCc1ccc(OC)cc1)CC2 14982730 OBWYOAZTIYWYKQ-LJQANCHMSA-N 468.594 3.844 0 50 JHAA CCC[C@]1(C2CCN(C(=O)CCCc3ccccc3)CC2)NC(=O)N(CC[C@@H]2CCCN2C)C1=O 15071759 NXMOOAMMMVDZRR-RBJSKKJNSA-N 482.669 3.823 0 50 JHAA COCC(=O)Nc1cc(C(=O)N[C@H](C)Cc2cncs2)c2c(c1)ncn2CCc1ccccc1 20149269 XXNYYYOQUHKGFQ-QGZVFWFLSA-N 477.590 3.681 0 50 JHAA Cn1c(=O)c2c(nc(CN(Cc3ccccc3)Cc3ccccc3)n2Cc2ccc(F)cc2)n(C)c1=O 61925456 LZPKCCYNPZEFOT-UHFFFAOYSA-N 497.574 3.824 0 50 JHAA COc1ccc([C@H]2CC(=O)Oc3ccc(C(=O)c4ccc(Cl)cc4)c(O)c32)cc1OCC(N)=O 263585841 NDYLZFUNCIXFBL-QGZVFWFLSA-N 481.888 3.590 0 50 JHAA biogenic O=C(c1cnco1)N1C[C@]23CCC[C@]2(C1)CN(c1nc(-c2cccnc2)nc2ccccc12)C3 1875358755 JBTHEAZXKVGIFL-CLJLJLNGSA-N 452.518 3.813 0 50 JHAA Cc1c(Cl)cccc1C(=O)N1CCC[C@]2(CCN(C(=O)c3ccc4c(c3)CNC4=O)C2)C1 2325901676 SNJQBAFXQPAJBL-VWLOTQADSA-N 451.954 3.660 0 50 JHAA COc1ccc(C(=O)N[C@H](C(Cl)(Cl)Cl)S(=O)(=O)c2ccc(C)cc2)cc1OC 1181922 RPBJGLHVTNQJKH-KRWDZBQOSA-N 466.770 3.912 0 50 JHAA Cc1ccnn1Cc1nnc(SCC(=O)Nc2ccc(Br)cc2F)n1C1CC1 2794341 ZCFZYLLPZBLIHA-UHFFFAOYSA-N 465.352 3.799 0 50 JHAA COc1cc(OC)cc(C(=O)N2CCC(C(=O)Nc3ccc(I)cc3)CC2)c1 2999331 VLQFFGYKZVZTCK-UHFFFAOYSA-N 494.329 3.799 0 50 JHAA O=C1Nc2ccc(S(=O)(=O)Nc3cccc(I)c3)c3cccc1c23 3876339 SCULORWNDWRIPC-UHFFFAOYSA-N 450.257 3.811 0 50 JHAA COc1ccc(S(=O)(=O)N2CCC(CN3C(=O)c4cccc5cccc(c45)C3=O)CC2)cc1 8431729 YGLMEFKEFFUNHX-UHFFFAOYSA-N 464.543 3.545 0 50 JHAA Cc1ncc2c(c1CNC(=O)/C=C/c1ccccc1)CCN(C(=O)c1ccc(N3CCOCC3)cc1)C2 11881842 LVBAHTCAVAHRPY-KPKJPENVSA-N 496.611 3.755 0 50 JHAA COc1cc(=O)n2c(c1C(=O)N(C)[C@@H](C)c1ccco1)CCN(C(=O)C1(C)CCCCC1)CC2 12022228 UZNBWQSDPMCVQC-SFHVURJKSA-N 469.582 3.638 0 50 JHAA COc1cccc(C[C@@H](C2CCN(C(=O)Cc3cscn3)CC2)N(C)C(=O)c2cccnc2)c1 12154463 RDSWTHZYPROBQC-DEOSSOPVSA-N 478.618 3.711 0 50 JHAA COc1ccc(C(=O)CCC(=O)NC[C@H]2Cc3c(F)ccc(-c4nc(C)cnc4C)c3O2)cc1 14956211 MCPUDRRWAFHLKD-LJQANCHMSA-N 463.509 3.991 0 50 JHAA CN(Cc1ccc2c(c1)OCO2)Cc1nnc(SCc2ccccn2)n1C[C@@H]1CCCO1 14972825 DGRTXGYAPYFVIE-IBGZPJMESA-N 453.568 3.505 0 50 JHAA CC(C)CN1CC[C@H](CN(C)C(=O)C[C@]2(c3ccccc3)CC(=O)N(Cc3cccs3)C2=O)C1 299762148 RQARSKOANCXBOJ-JIPXPUAJSA-N 481.662 3.771 0 50 JHAA CC(C)N1C[C@@H](NCc2cccc(O)c2)C[C@H]1C(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1 299774030 DYFHBTGQQMQCGS-URXFXBBRSA-N 490.570 3.701 0 50 JHAA Cn1c(O)nc2ncc(-c3cccc(C(=O)N4CCC(C(=O)Nc5ccc6c(c5)OCO6)CC4)c3)cc21 475238756 WXVVMSSFSUBNMK-UHFFFAOYSA-N 499.527 3.561 0 50 JHAA CCS(=O)(=O)NCCc1ccc(S(=O)(=O)N2c3ccccc3C[C@H]2Cc2ccccc2)s1 2325829939 WTSQPXRGMGEFBO-HXUWFJFHSA-N 490.672 3.593 0 50 JHAA COC(=O)c1c(NC(=O)[C@@H](C)Oc2ccc3c(C)cc(=O)oc3c2)sc2c1[C@@H](C(=O)OC)CC2 935661 FZENITFRMHKWBY-DOMZBBRYSA-N 485.514 3.558 0 50 JHAA COc1cccc(-c2cc(C(F)(F)F)n3nc(C(=O)N4CCN(C(=O)c5ccco5)CC4)cc3n2)c1 1059423 FDWBZZXHYUKELH-UHFFFAOYSA-N 499.449 3.615 0 50 JHAA Cc1ccc(S(=O)(=O)c2nc(S(=O)(=O)Cc3ccccc3)sc2NC[C@@H]2CCCO2)cc1 1121639 QNQITWOVBBTGKB-SFHVURJKSA-N 492.644 3.849 0 50 JHAA CCOc1ccc(N(CC(=O)NCCc2ccc(OC)cc2)S(=O)(=O)c2ccccc2)cc1 2982253 PENXIRJIJONQON-UHFFFAOYSA-N 468.575 3.648 0 50 JHAA Nc1c(C(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)sc2nc3c(cc12)CCCC3 6500222 RTJZXAMFWZMGNQ-UHFFFAOYSA-N 480.575 3.600 0 50 JHAA CC[C@@H](C)C(=O)Nc1nc2c(s1)C(=O)C[C@H](C(=O)N1CCN(c3cccc(Cl)c3)CC1)C2 11787308 RDTPJVNOWHJEKY-HUUCEWRRSA-N 475.014 3.875 0 50 JHAA COc1ccc(C[C@]2(CCC(=O)N[C@H](C)Cn3ccc4ccccc43)CCC(=O)N2)cc1OC 11790484 AYBPNDKRLNLQQG-WINIVTDRSA-N 463.578 3.835 0 50 JHAA Cc1nc(N2CCC(C(=O)N3CC[C@H](c4ccc(F)cc4)C3)CC2)nc2cc(S(C)(=O)=O)ccc12 11871075 CNYXZFOYSATDNZ-FQEVSTJZSA-N 496.608 3.713 0 50 JHAA COc1ccc(C[C@@]2(CCC(=O)NCc3nc4cc(C(F)(F)F)ccc4n3C)CCC(=O)N2)cc1 11973123 YSQYSUQPZHOLLT-XMMPIXPASA-N 488.510 3.889 0 50 JHAA CO[C@@H](C(=O)N1CCC([C@@H](Cc2ccccc2)N(C)C(=O)Cn2cccn2)CC1)c1ccccc1 12167632 NLVAHCQNDGANHO-XNMGPUDCSA-N 474.605 3.579 0 50 JHAA COc1ccccc1-c1cc2c(n(Cc3ccccc3)c1=O)CCN(C(=O)c1cc(C)n(C)n1)C2 14540458 FNFQBJRJRLKGEC-UHFFFAOYSA-N 468.557 3.813 0 50 JHAA CC1(C)C[C@H]2C[C@@](C)(CN2C(=O)COc2ccc(-c3cnccn3)cc2CN2CCOCC2)C1 101773004 CEUOMJJSRJLTMD-WXVAWEFUSA-N 464.610 3.782 0 50 JHAA CSCC[C@H]1NC(=O)c2cc(NC(=O)CC3(n4cccc4)CCCCC3)ccc2NC1=O 206254920 HPXRNYPFOAKSEH-HXUWFJFHSA-N 454.596 3.980 0 50 JHAA COc1cc2c(cc1OC)CN(C(=O)[C@H]1CC[C@H](Cn3cnc4ccccc4c3=O)CC1)CC2 252460817 IKCKDSCDPDJOMD-WGSAOQKQSA-N 461.562 3.805 0 50 JHAA biogenic CCOC(=O)c1cnc(O)c([C@@H](CC(=O)NCc2ccc(F)cc2)c2ccc(OC)cc2)c1O 253496568 PVMUFTSOQKBPPG-IBGZPJMESA-N 468.481 3.656 0 50 JHAA COc1c(F)cc(CC(=O)Nc2cccc(Cl)c2Sc2ccccn2)cc1S(N)(=O)=O 2325703721 NODVHFAGJTVSLY-UHFFFAOYSA-N 481.958 3.863 0 50 JHAA Cn1ccnc1[C@@H](NC(=O)C(=O)N[C@@H](c1ccc(Cl)cc1)c1nccn1C)c1ccc(Cl)cc1 2325788889 POLKNRYHFVAYLD-PMACEKPBSA-N 497.386 3.572 0 50 JHAA C[C@@H](c1ccccc1)N1C[C@H](C(=O)NS(=O)(=O)c2ccc(SC(F)(F)F)cc2)CC1=O 2325820012 XXVHOVMSYBVEPT-DZGCQCFKSA-N 472.510 3.713 0 50 JHAA O=C(N[C@]1(C(=O)O)CCC[C@@H]2C[C@H]21)c1ccc(NS(=O)(=O)c2ccc(Br)s2)cc1 2325851564 CEJNOCUHTQQPKN-BBEGDGIKSA-N 499.408 3.685 0 50 JHAA COc1ccccc1NC(=O)C[C@H]1C(=O)Nc2ccccc2N1S(=O)(=O)c1ccc(C)cc1 831256 LRACWKWKHLURAE-NRFANRHFSA-N 465.531 3.548 0 50 JHAA COc1ccc(S(=O)(=O)N(CC(=O)Nc2cc(OC)ccc2OC)Cc2ccccc2)cc1 857061 OJOLDNCMCIOJJQ-UHFFFAOYSA-N 470.547 3.542 0 50 JHAA COc1ccc(N(CC(=O)NCc2ccccc2)S(=O)(=O)c2ccc(C)cc2)cc1OC 857974 VOCYPKGJFMIHCF-UHFFFAOYSA-N 454.548 3.524 0 50 JHAA CCC(=O)NC(=S)Nc1ccc(NC(=S)NC(=O)c2cccc(Br)c2)cc1 1124957 AAFVELKBZZJJNZ-UHFFFAOYSA-N 465.398 3.799 0 50 JHAA CC(C)(C)OC(=O)NCC(=O)Oc1ccc2c(=O)c(-c3ccc4c(c3)OCCO4)coc2c1 1751773 ACKSFRJZZHEUII-UHFFFAOYSA-N 453.447 3.661 0 50 JHAA biogenic CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(C)cc3)c(=O)n2[C@@H]1c1ccc(SC)cc1 2680745 GNEFRFWTEVEZPR-FBHQFGEZSA-N 464.612 3.829 0 50 JHAA COc1ccc(NC(=O)C(F)(F)C(F)(F)C(=O)Nc2ccc(OC)cc2OC)c(OC)c1 2752703 BNMPMFOIPNTTLA-UHFFFAOYSA-N 460.380 3.569 0 50 JHAA COc1ccc(N(CC(=O)NCCSc2ccccc2)S(=O)(=O)c2ccccc2)c(OC)c1 3273989 QLRSKYKOHFYENO-UHFFFAOYSA-N 486.615 3.808 0 50 JHAA CNC(=O)c1cn(CCCc2ccccc2)cc(C(=O)N2CCCC[C@H]2c2cccnc2)c1=O 11786263 RDOZLNLIMQCFOP-DEOSSOPVSA-N 458.562 3.603 0 50 JHAA COc1ccccc1-c1cc2c(c(OC)c1)OCCN(C(=O)Cc1ccc(N3CCNC3=O)cc1)C2 11842224 LVCRSBYPVGZCFK-UHFFFAOYSA-N 487.556 3.864 0 50 JHAA Cc1ncc2c(c1CNC(=O)/C=C/c1cccs1)CCN(C(=O)c1ccc3nccnc3c1)C2 11912340 ZNYPBFKVYGXRIM-FNORWQNLSA-N 469.570 3.923 0 50 JHAA CCCN(C[C@H]1CCCO1)C(=O)C[C@]1(c2ccccc2)CC(=O)N(Cc2cccs2)C1=O 11967103 HRYYHQLUBDSLIS-CJFMBICVSA-N 454.592 3.753 0 50 JHAA COc1cccc(CNC(=O)c2c(OC)cc(=O)n3c2CCN(CC2=CC[C@H]4C[C@@H]2C4(C)C)CC3)c1 12037541 HBZZNXRROSHTQW-GMAHTHKFSA-N 491.632 3.646 0 50 JHAA CC(C)n1cc(C(=O)N2CCOc3ccc(CN4CCN(c5ccccc5)CC4)cc3C2)cn1 12155857 PMOUHVZKBKMYDG-UHFFFAOYSA-N 459.594 3.821 0 50 JHAA COc1ccc(CNC(=O)c2nn(Cc3ccccn3)c3c2CN(C(=O)c2cccc(C)c2)CC3)cc1 14740552 RYMYMZAXBFBJPQ-UHFFFAOYSA-N 495.583 3.772 0 50 JHAA Cn1cc(Cn2cnc3sc4c(c3c2=O)CC[C@@H](NCc2ccc(OC(F)(F)F)cc2)C4)cn1 14881387 RFBCVIVTAIDULQ-MRXNPFEDSA-N 489.523 3.786 0 50 JHAA Cc1cc(C)n(CCN2C(=O)c3cccc(N4CCN(CCCc5ccccc5)CC4)c3C2=O)n1 14990876 HOFDBTJJLNRJOD-UHFFFAOYSA-N 471.605 3.551 0 50 JHAA COC(=O)c1c(NC(=S)NNS(=O)(=O)c2c(C)cc(C)cc2C)sc2c1CC[C@H](C)C2 20344474 KZCVNYWWRJCNKS-NSHDSACASA-N 481.665 3.765 0 50 JHAA Cc1c(NC(=O)CN2CCN(C(=O)c3ccco3)CC2)n(Cc2ccccc2)c2ccccc12 22205435 BYFIDMIRRPKOAU-UHFFFAOYSA-N 456.546 3.988 0 50 JHAA COC(=O)CCC/C=C\C[C@H]1[C@H](O)C[C@@H](O)[C@@H]1/C=C/[C@@H](O)COc1cccc(C(F)(F)F)c1 43898825 ORBXLQUSZNREPS-PFTQAWOPSA-N 472.500 3.649 0 50 JHAA in-vitro Cc1ccc2c(c1)[C@]1(N[C@H](Cc3c[nH]c4ccccc34)[C@@H]3C(=O)N(c4ccc(F)cc4)C(=O)[C@H]31)C(=O)N2 253487525 LLJXKGUBFDFFLN-XHHBKWMTSA-N 494.526 3.783 0 50 JHAA COC(=O)C[C@H](c1ccc(OCCc2ccc3c(c2)CCO3)cc1)c1c(O)ncc(C(=O)OC)c1O 253623776 KPPWQADGGJQPAR-HXUWFJFHSA-N 493.512 3.531 0 50 JHAA biogenic CN(C)CCCN1C(=O)N[C@@](Cc2ccc(F)cc2)(C2CCN(C(=O)CC3=CCCCC3)CC2)C1=O 299759599 NKJKPKHMDAONDY-NDEPHWFRSA-N 498.643 3.740 0 50 JHAA CC(C)(C)OC(=O)N1CCSC[C@@H]1CC(=O)NCc1ccn(-c2ccc(Br)cc2)n1 1875319482 DXIBCGWXYFZQOI-SFHVURJKSA-N 495.443 3.994 0 50 JHAA CCOc1ccc(N(CC(=O)Nc2ccccc2C(=O)N[C@H](C)c2ccccc2)S(C)(=O)=O)cc1 628695 OTWQSLAGJHRVNV-LJQANCHMSA-N 495.601 3.981 0 50 JHAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3c(C)[nH]c4ccccc34)c(=O)n2[C@H]1c1cccs1 1064021 QJKWCZUJLJYUNN-JCAJYURWSA-N 463.584 3.650 0 50 JHAA O=C1[C@H]2[C@H](C(=O)N1c1ccc(Br)cc1)C1c3ccccc3C2(CO)c2ccccc21 1195555 NLIMGRXHNSEHDH-YCIYHOANSA-N 460.327 3.992 0 50 JHAA Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3ccc4c(c3)OCCO4)cc2)cc1 2882350 JTBRCMVAOPYTSA-UHFFFAOYSA-N 454.504 3.585 0 50 JHAA COc1cc(/C=c2/sc3nc4ccccc4n3c2=O)ccc1OS(=O)(=O)c1ccc(C)cc1 9462333 HSWSQBJIWFETNB-HYARGMPZSA-N 478.551 3.542 0 50 JHAA Cc1nc(N2CCC(C(=O)N(Cc3ccncc3)C[C@@H]3CCCO3)CC2)nc2ccc(F)cc12 11841394 LVPSROSEHOQWPQ-QFIPXVFZSA-N 463.557 3.897 0 50 JHAA COc1cc(C[C@@]2(CCC(=O)N(Cc3c(C)nn(C)c3C)C(C)C)CCC(=O)N2)ccc1F 12181850 VWABXOUNZJWNBW-VWLOTQADSA-N 458.578 3.593 0 50 JHAA Cc1ncc2c(c1CNC(=O)c1ccc3c(c1)OCO3)CCN(C(=O)CCCc1ccccc1)C2 12182712 WKADUUOJYLAGFL-UHFFFAOYSA-N 471.557 3.956 0 50 JHAA O=C1CCCc2occ(C(=O)N3CCC4(CC3)C[C@@H]4C(=O)N3CCN(C4CCCCC4)CC3)c21 14994141 ZQPAFCBABJYNED-OAQYLSRUSA-N 467.610 3.518 0 50 JHAA O=C(c1cccc(Cl)c1)N(Cc1ccc(OCCN2CCOCC2)cc1)C[C@@H]1CCCO1 20601184 HAKHWOGLPMPLRO-DEOSSOPVSA-N 458.986 3.872 0 50 JHAA CCOc1cc(N2CCC(O)CC2)ccc1Nc1ncc2c(n1)N(C1CCCC1)CCC(=O)N2C 62260347 WELBJLUKWAJOQV-UHFFFAOYSA-N 480.613 3.696 0 50 JHAA in-vitro CC1=C[C@@H]2[C@@H]3C(=O)N(C[C@@H]4CCCO4)C(=O)[C@@H]3[C@@H](C(=O)c3ccccc3)N2c2ccc(C)cc21 137354208 XKOMBGNMIFIQPY-OQYVTVKQSA-N 456.542 3.632 0 50 JHAA C[C@@H](c1ccc(S(N)(=O)=O)cc1)N(C)CC(=O)N1CCc2sccc2[C@H]1c1cccs1 247987966 KYDUSBNYMHZKCJ-NYHFZMIOSA-N 475.661 3.624 0 50 JHAA COc1ccccc1[C@H]1CN(CC(=O)NC2[C@H]3CC4C[C@H]2CC(O)(C4)C3)Cc2ccccc2O1 248184107 GKAIWZBEIMWAHS-UAMSJQRHSA-N 462.590 3.687 0 50 JHAA Cc1ccc(-c2nn3ccn(CC(=O)Nc4ccc(Br)cc4F)c(=O)c3c2CO)cc1 263618342 SMJGKTSDIINJBW-UHFFFAOYSA-N 485.313 3.504 0 50 JHAA O=C(O)[C@@H](NC(=O)[C@@H]1Cc2cc(Br)cnc2C1)c1cccc(-c2ccncc2)c1 1875351534 ZTLVMMOZVIIZCH-XLIONFOSSA-N 452.308 3.563 0 50 JHAA CS(=O)(=O)N(Cc1ccc(C(=O)N2CCN(c3ccccc3F)CC2)cc1)c1ccccc1 916623 QOULYYGXHKQUGL-UHFFFAOYSA-N 467.566 3.754 0 50 JHAA CC1=C(C(=O)OCC(C)C)[C@@H](c2cccs2)n2c(s/c(=C/c3ccc(C)cc3)c2=O)=N1 1454475 YJINSUYWRJXULO-PRWBYUBPSA-N 452.601 3.804 0 50 JHAA COCCN1C(=O)N[C@](Cc2ccccc2Cl)(C2CCN(C(=O)CC3=CCCCC3)CC2)C1=O 11782619 WDEFAFVGBDIMIR-AREMUKBSSA-N 488.028 3.949 0 50 JHAA Cc1noc(C)c1CO[C@H]1CN(Cc2ccc(Oc3ncccn3)cc2)CC(=O)N(CC(C)C)C1 14742236 FMORVDJKUAZFNA-QHCPKHFHSA-N 479.581 3.759 0 50 JHAA CCOC(=O)N1CCN(C2CCN(c3ccc(C(=O)N[C@@H](C)c4ccccc4)cc3)CC2)CC1 14985219 QWZAJOQJBLFSCI-NRFANRHFSA-N 464.610 3.921 0 50 JHAA CSc1nnc(CCNC(=O)Cc2c(C)nn(-c3ccccc3)c2C)n1-c1ccc(F)cc1 14995022 WBHLCQUPTLXTCU-UHFFFAOYSA-N 464.570 3.832 0 50 JHAA COc1ccc(C)cc1S(=O)(=O)N(CC(=O)NCc1ccccn1)c1cc(C)cc(C)c1 16426401 VKMSUCGUWXAONR-UHFFFAOYSA-N 453.564 3.527 0 50 JHAA COc1ccccc1Oc1ccc(S(=O)(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1 20234482 NGMRQQOYUOAJBI-UHFFFAOYSA-N 482.558 3.723 0 50 JHAA C[C@@]1(C(=O)Nc2ccc(F)nc2)CCCN1c1nc(Nc2cc(C3CC3)[nH]n2)c2cccn2n1 43203317 LQVXSNNAFNGRAH-QHCPKHFHSA-N 461.505 3.605 0 50 JHAA in-man COc1cccc(CN(C)Cc2nnc(SCc3ccccn3)n2C[C@H]2CCCO2)c1OC 55343684 ZNRXFPVGEDZTNV-HXUWFJFHSA-N 469.611 3.794 0 50 JHAA O=C1C[C@@H](N2CCN(C(c3ccccc3)c3ccccc3)CC2)C(=O)N1CCc1ccccc1 96562020 QTRYFTRMCOVMCP-AREMUKBSSA-N 453.586 3.764 0 50 JHAA O=C(NCc1ccccc1CN1C(=O)NC2(CCCCC2)C1=O)N1CC[C@H]2[C@H](CCCN2C2CC2)C1 1875309183 WOCQYNFIVFNZCP-VWNXMTODSA-N 493.652 3.600 0 50 JHAA COc1ccc(-c2oc3cc(C)oc(=O)c3c2CC(=O)N[C@H]2CCc3ccccc3NC2=O)cc1 2049513391 OHOQXKCBEJYVQH-NRFANRHFSA-N 472.497 3.982 0 50 JHAA O=C(CN(Cc1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccccc1)NCc1ccccn1 636499 XKXRQHJAOYPHEM-UHFFFAOYSA-N 464.374 3.896 0 50 JHAA O=C(COC(=O)C1CCN(S(=O)(=O)c2cccc3cccnc23)CC1)c1ccc(Cl)cc1 715254 KDWYTUAUOFXLCU-UHFFFAOYSA-N 472.950 3.715 0 50 JHAA CC(C)CNS(=O)(=O)c1ccc(CCC(=O)Nc2ccc(I)cc2)cc1 2841999 YHYGKXSIKRYXGN-UHFFFAOYSA-N 486.375 3.797 0 50 JHAA COc1ccc(C(=O)OCCCN(C2=NS(=O)(=O)c3ccccc32)c2ccccc2)cc1 2969230 JHOUZDNWISFWHG-UHFFFAOYSA-N 450.516 3.898 0 50 JHAA O=C(N[C@H](Cc1ccccc1)C(=O)O)/C(=C\c1ccco1)NC(=O)c1ccc(Br)cc1 8687550 VXGWDNRUVQACDM-IAERKFLBSA-N 483.318 3.625 0 50 JHAA CC[C@@H](Cc1ccccc1)NC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)C[C@@H](C)N3C(C)=O)CC1 9397104 VODBAPALHMGONS-DVECYGJZSA-N 497.661 3.522 0 50 JHAA Cc1ccccc1C[C@@H](C1CCN(C(=O)CSc2ccccn2)CC1)N(C)C(=O)Cn1cccn1 11785731 UTCQKFCYRQHPMX-DEOSSOPVSA-N 491.661 3.687 0 50 JHAA CCOC(=O)[C@@H]1CCCCN1C(=O)c1cc(NC(C)=O)cc2nc(CC)n(Cc3cccnc3)c12 11789294 FDGAXPNCWIVLDF-QFIPXVFZSA-N 477.565 3.558 0 50 JHAA O=C(Nc1nc(-c2ccccc2)cc(C(F)(F)F)n1)NS(=O)(=O)Oc1ccc(F)cc1F 12376961 CNGNGQVYIXVFJR-UHFFFAOYSA-N 474.367 3.886 0 50 JHAA CN(Cc1cscn1)C(=O)c1nn(CC2CC2)c2c1CN(C(=O)CCC1CCCC1)CC2 14536617 KKCLTRSHDWGSEZ-UHFFFAOYSA-N 455.628 3.877 0 50 JHAA CCO[C@H]1[C@H](NC(=O)CC)c2ccccc2C12CCN(C(=O)CCc1c(C)nn(C)c1C)CC2 14957318 UJENNBLJCNVABU-FTJBHMTQSA-N 466.626 3.516 0 50 JHAA COc1cc(-c2c(OC)cccc2OC)cc2c1OCCN(C(=O)c1cc3c([nH]c1=O)CCCC3)C2 15002057 IGTBRLWYLNLENA-UHFFFAOYSA-N 490.556 3.981 0 50 JHAA Cc1ccc(C(=O)N(CCSCn2nnc3ccccc32)Cn2nnc3ccccc32)cc1 15778528 RSIAJTXROCWBBN-UHFFFAOYSA-N 457.563 3.975 0 50 JHAA O=C1C[C@@H](N2CCC(c3nc4ccccc4s3)CC2)C(=O)N1Cc1ccc(N2CCCC2=O)cc1 100155337 PGDSGUAUQSECHG-JOCHJYFZSA-N 488.613 3.930 0 50 JHAA COc1cc(=O)n2c(c1C(=O)N(C)[C@@H](C)c1ccco1)CCN(C(=O)c1ccc(C)c(C)c1)CC2 299758927 LTVBAZTWIIMIPX-IBGZPJMESA-N 477.561 3.598 0 50 JHAA CCOC(=O)N1CCN(c2nnc(-c3cn(C)c4ccccc34)n2CCCOCC(C)C)CC1 1710362201 VHMKXQBXYNMDMI-UHFFFAOYSA-N 468.602 3.778 0 50 JHAA O=C(c1onc2ncccc12)N1CCCC(=O)N2CCCC[C@@H]2CCc2cccc(c2)OCC1 1857703058 HFCGJVYYKZOOCX-HXUWFJFHSA-N 462.550 3.852 0 50 JHAA CC(C)(C)OC(=O)N1CCN(c2ncc(NC(=O)NC3(c4ccc(Cl)cc4)CC3)cn2)CC1 1875326859 PNOXSWHGKWCLGB-UHFFFAOYSA-N 472.977 3.998 0 50 JHAA COc1ccn2c(C(=O)Nc3ccc(NC(=O)c4nc(C)[nH]c5nccc4-5)cc3C)cnc2c1 1875328744 KOLGHNFJSUAJQA-UHFFFAOYSA-N 455.478 3.687 0 50 JHAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(O)c(OCC)c3)c(=O)n2[C@H]1c1ccc(Cl)cc1 653628 FADXHTGSUKASLK-WLJFKGHSSA-N 498.988 3.556 0 50 JHAA Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(C(N)=O)cc2)Cc2ccc(Cl)cc2)cc1 1012568 SPYXEPIKDJYEFV-UHFFFAOYSA-N 471.966 3.577 0 50 JHAA CCOC(=O)[C@H]1CCCN(C(=O)c2cnn3c(C(F)(F)F)cc(-c4cccs4)nc23)C1 1058827 FMHWEWUYVNMQJD-LBPRGKRZSA-N 452.458 3.892 0 50 JHAA CC(C)C(=O)Nc1ccc(NC(=S)NC(=O)COc2ccc(Br)cc2)cc1 1120737 QDKOSWDDUKXACJ-UHFFFAOYSA-N 450.358 3.936 0 50 JHAA COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc3c(c2)OCCO3)c2ccc(C)cc2)cc1OC 2813941 MPLBQAQJDCTACL-UHFFFAOYSA-N 498.557 3.617 0 50 JHAA Cc1cc(C)cc(N(CC(=O)Nc2ccc3c(c2)OCCO3)S(=O)(=O)c2ccccc2)c1 2901080 FBSBIPZNDVINQQ-UHFFFAOYSA-N 452.532 3.909 0 50 JHAA O=C1NCCCC[C@@H]1N(Cc1cccc(OCCc2ccccc2F)c1)C(=O)c1cnsn1 12278960 RPSRLIGJMHMVGI-QFIPXVFZSA-N 468.554 3.610 0 50 JHAA COC(=O)C1=C(C)N=c2s/c(=C/c3ccc(C(C)C)cc3)c(=O)n2[C@@H]1c1ccc(OC)cc1 13774503 AJHKJYHMPAXUSK-XOYGFPHKSA-N 462.571 3.540 0 50 JHAA O=C(N[C@H]1CCc2cccc3c2N(C1=O)[C@H](C(=O)O)C3)OCC1c2ccccc2-c2ccccc21 14632689 NHNOPJNRVODSCV-ZEQRLZLVSA-N 468.509 3.882 0 50 JHAA in-vitro Cc1cccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@H]5[C@H]6C=C[C@@H]([C@H]7C[C@H]76)[C@H]5C4=O)cc3)CC2=O)c1 239403168 ROLIEAZDNUADHE-RGNHMLESSA-N 482.536 3.511 0 50 JHAA Cc1cc(OC(=O)[C@H](Cc2ccccc2)N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@@H]45)[C@H]3C2=O)cc2oc(=O)ccc12 239433492 XTQVWDUZNAMOQA-GSPDZLOSSA-N 495.531 3.671 0 50 JHAA biogenic O=C(CC[C@H]1NC(=O)c2ccccc2NC1=O)N[C@@H]1CCCc2c1[nH]c1c(Cl)cccc21 886025644 PKEFZGMXZUYPTE-RTBURBONSA-N 450.926 3.846 0 50 JHAA COc1cc(C[C@H](NC(=O)OC(C)(C)C)C(=O)NC[C@@H](O)c2ccccc2C(F)(F)F)ccc1O 1875308841 AFMXJDTVADKJHR-PKOBYXMFSA-N 498.498 3.705 0 50 JHAA COc1ccccc1NC(=O)CSc1nnc(CC(=O)Nc2cccc(C(F)(F)F)c2)n1C 1063064 RIFQRWAVAAFJCC-UHFFFAOYSA-N 479.484 3.755 0 50 JHAA COc1cccc(C(=O)COC(=O)c2ccc3c(c2)C(=O)N(c2ccc(C(C)=O)cc2)C3=O)c1 1153513 ZJFYCWYGJMSALD-UHFFFAOYSA-N 457.438 3.738 0 50 JHAA CCOc1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccc(Br)cc3)CC2)cc1 1156839 WLUVCWFJJVDLHZ-UHFFFAOYSA-N 467.385 3.887 0 50 JHAA O=C(Nc1ccc(Br)cc1F)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 2998013 OEQCMBFGGCYYSR-UHFFFAOYSA-N 459.312 3.767 0 50 JHAA Cc1ncsc1CCn1nc(C(=O)NC2CC2)c2c1CCN(C(=O)CCc1ccccc1Cl)C2 14740576 HKLRDMYFEPWSAK-UHFFFAOYSA-N 498.052 3.954 0 50 JHAA CSCCC(=O)N(C)[C@@H](Cc1ccccc1F)C1CCN(C(=O)Cc2cscn2)CC1 15004798 QRUNBDMBTVTYPE-NRFANRHFSA-N 463.644 3.886 0 50 JHAA COC(=O)c1c(OCCc2cccs2)cc(=O)n2c1CCN(Cc1ccc(OC)c(F)c1)CC2 20778053 FEHRFEKZUHHFER-UHFFFAOYSA-N 486.565 3.524 0 50 JHAA COc1cccc([C@@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C/c4ccsc4)c(=O)n32)c1 32115675 UUUGCTSLUDXQOD-FJWZAKCXSA-N 487.606 3.944 0 50 JHAA Cn1c(=O)c(S(=O)(=O)c2ccc(F)cc2F)cc2cnc(Nc3ccc4[nH]ccc4c3)nc21 117727769 ZEHBZHZMQSHZFI-UHFFFAOYSA-N 467.457 3.664 0 50 JHAA CC(=O)O[C@H]1C[C@H]2[C@@H](CC[C@@H]3C[C@H](OC(C)=O)CC[C@]23C)[C@]2(O)CC[C@H](C3=CC(=O)OC3)[C@@]12C 118925722 PERJXZOIRVHGPJ-IPSCSQKRSA-N 474.594 3.717 0 50 JHAA CCS(=O)(=O)Nc1cccc(C2=NN(S(=O)(=O)c3cccc(F)c3)[C@@H](c3ccco3)C2)c1 170618182 OAASZDBKUIVIJC-HXUWFJFHSA-N 477.539 3.720 0 50 JHAA COc1ccc([C@@H](Cc2ccc(F)cc2)NC(=O)N2CCN(C(=O)c3ccc(O)cc3)CC2)cc1 436724820 QQABDNRJXGLINF-RUZDIDTESA-N 477.536 3.991 0 50 JHAA Cc1ccc(-c2cc(NC(=O)CN3CC[C@@]4(CCCN(C)C4=O)C3)n(-c3ccccc3)n2)cc1 1875308957 JTAIXZAUILUCLI-MHZLTWQESA-N 457.578 3.731 0 50 JHAA NS(=O)(=O)c1ccc(CCNC(=O)c2cc(-c3cccnc3)nc3ccc(Cl)cc23)cc1 1073664 WBRCNCKGMBVETC-UHFFFAOYSA-N 466.950 3.570 0 50 JHAA COC(=O)c1cc(NC(=O)CN(c2ccccc2OC)S(=O)(=O)c2ccccc2)ccc1Cl 1118646 GLVDLNJKNKWXKX-UHFFFAOYSA-N 488.949 3.969 0 50 JHAA aggregator COC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3Cl)c(=O)n2[C@@H]1/C=C/c1ccccc1 1830864 CJVTZCPOGOEGIS-UBMYFXCNSA-N 450.947 3.727 0 50 JHAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3c(C)nn(-c4ccccc4)c3C)c(=O)n2[C@H]1c1ccccc1 2106152 JYFWQLWQLFBEFF-ZDQFFALBSA-N 498.608 3.601 0 50 JHAA COCC[C@H]1CCCCN1C(=O)c1cc(NC(=O)COC)cc2ncn(Cc3ccc(F)cc3)c12 11786089 SWJPVRNWWBRSHF-OAQYLSRUSA-N 482.556 3.840 0 50 JHAA COc1ccccc1[C@@H]1CN(CCNC(=O)c2ccc3c(c2)OCCO3)Cc2ccccc2O1 11970179 SIAYXPACFAWEFH-SANMLTNESA-N 460.530 3.832 0 50 JHAA CN(C(=O)c1ccn(C)n1)[C@@H](Cc1ccccc1)C1CCN(Cc2ccc3c(c2)CCO3)CC1 11972504 PKHZLHIXDUMKOR-SANMLTNESA-N 458.606 3.951 0 50 JHAA COc1ccccc1-c1nc2cc(N)cc(C(=O)N3CCN(c4ccccc4F)CC3)c2n1C 12246571 SZMWXBISAGVAIG-UHFFFAOYSA-N 459.525 3.933 0 50 JHAA CCn1cc(C(=O)NCc2nc(-c3cccc(NS(=O)(=O)c4ccc(OC)cc4)c3)oc2C)cn1 12246716 DTFNKRMYZDLATQ-UHFFFAOYSA-N 495.561 3.606 0 50 JHAA COc1cccc(CO[C@H]2CN(C(=O)CCc3cccs3)CC(=O)N(Cc3ccccn3)C2)c1 14530628 RGZGBTYTVUOYFQ-HSZRJFAPSA-N 479.602 3.541 0 50 JHAA CCn1nc(C(=O)N2CCN(c3ccccc3)CC2)c2c1CCN(C(=O)CCCc1ccccc1)C2 14534251 KBIGPPBKNDYEJA-UHFFFAOYSA-N 485.632 3.773 0 50 JHAA COc1cccc(Cn2nc(C(=O)NC3CC3)c3c2CCN(C(=O)CSc2ccccc2)C3)c1 14745433 JWQTVLAKBPWRCJ-UHFFFAOYSA-N 476.602 3.509 0 50 JHAA COc1cc(=O)n2c(c1C(=O)N[C@H](C)c1ccco1)CCN(C(=O)CCCCc1ccccc1)CC2 14879347 WUDQIMONJVGRQM-HXUWFJFHSA-N 491.588 3.739 0 50 JHAA CCC[C@@]1(C2CCN(Cc3ccc4c(c3)CCO4)CC2)NC(=O)N(CCc2ccccn2)C1=O 14990129 LZUONGDUBWRRSE-MHZLTWQESA-N 462.594 3.562 0 50 JHAA O=C(NCCCN1CCOCC1)c1nn2c(C(F)(F)F)cc(-c3ccccc3)nc2c1Cl 19757929 VQHAPWYMRHJULN-UHFFFAOYSA-N 467.879 3.521 0 50 JHAA COc1ccc(Cl)cc1NC(=O)[C@H](Cc1ccccc1)N1C(=O)[C@@H]2[C@H]3CC[C@@H](C3)[C@H]2C1=O 239248054 XYMITFLEZBCSSK-CTSLQZMRSA-N 452.938 3.930 0 50 JHAA O=C1[C@H]2C[C@@H]3C(=O)[C@@H]4Cc5ccccc5C[C@@H]4C(=O)[C@@H]3C[C@@H]2C(=O)[C@@H]2Cc3ccccc3C[C@H]12 257357007 LNNFTKWYIMYSOH-HQBXDRMMSA-N 452.550 3.611 0 50 JHAA CCOCCN(C)C(=O)[C@H]1Cc2ccccc2CN1S(=O)(=O)c1c(Cl)cccc1Cl 1875354403 GNCJIEQSZAJCRX-LJQANCHMSA-N 471.406 3.604 0 50 JHAA Cc1ccc(S(=O)(=O)N(CC(=O)N2CCOCC2)c2ccc(Cl)c(C(F)(F)F)c2)cc1 654051 HMORYVALIRFAKB-UHFFFAOYSA-N 476.904 3.721 0 50 JHAA CCOC(=O)c1ccc(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(Cl)cc3)C2)cc1 1117915 WFFUPVRCDIKLJR-MRXNPFEDSA-N 450.944 3.556 0 50 JHAA CCSCCOC(=O)C1=C(C)N(C)C(=O)N[C@H]1c1ccccc1I 2058349 LLQCAPKVDBCHCO-HNNXBMFYSA-N 460.337 3.558 0 50 JHAA COCCCN1C(=O)/C(=C\c2cn(C)nc2C)N=C1SCC(=O)Nc1ccc(Cl)cc1Cl 2785621 HRPIFDCTUHMZTA-GIJQJNRQSA-N 496.420 3.983 0 50 JHAA COc1ccc(NC(=O)C[C@H]2C(=O)N(CCc3ccccc3)C(=S)N2Cc2cccnc2)cc1 8667155 QLZQDKMKLRKCNQ-QHCPKHFHSA-N 474.586 3.659 0 50 JHAA CC[C@H](NC(=O)c1cn(CCOC)cc(C(=O)NCc2ccc(C)cc2)c1=O)c1cccs1 11868048 MTCOMZDZFUJCAT-NRFANRHFSA-N 467.591 3.676 0 50 JHAA CS(=O)(=O)c1ccc(-c2ccc3c(c2)C[C@@H](CNC(=O)c2cccc(N4CCCC4=O)c2)O3)cc1 12212008 NPZLRCTXEMVCDM-QHCPKHFHSA-N 490.581 3.617 0 50 JHAA CC(C)Cn1c(CNC(=O)CN2C[C@H](c3ccccc3)CC2=O)nnc1SCc1ccccc1F 12456543 PRBIGEXWYAIJBU-OAQYLSRUSA-N 495.624 3.998 0 50 JHAA Cc1cc(C(=O)Nc2ccc(N3CCN(C)CC3)cc2)c2c(-c3ccc4c(c3)OCO4)noc2n1 13641812 NBMKSZDOHGYNBF-UHFFFAOYSA-N 471.517 3.931 0 50 JHAA COCCNC(=O)c1nn(CCC(C)C)c2c1CN(C(=O)c1[nH]c3c(C)cc(C)cc3c1C)CC2 14753764 SZQSHUKMHJUAHC-UHFFFAOYSA-N 479.625 3.910 0 50 JHAA COc1ccc(/C=C/C(=O)NCc2nnc(SC[C@H]3CCCO3)n2Cc2ccccc2)cc1 14960590 VNGZNMSGRGIJAS-YDYPUGOESA-N 464.591 3.936 0 50 JHAA CCCc1cc(C(=O)NC[C@H]2Cc3cc(-c4ccnc(SC)n4)cc(Cl)c3O2)n(C)n1 14994032 ZKFWNQMRHICIPQ-MRXNPFEDSA-N 457.987 3.938 0 50 JHAA COC(=O)c1sc2nc(CN3C[C@H](C)O[C@H](C)C3)ccc2c1NC(=O)COc1ccccc1 23338065 RSUVQLCVKJEFCR-IYBDPMFKSA-N 469.563 3.710 0 50 JHAA CC(C)CN1C[C@H](NCc2cccc(C(F)(F)F)c2)C[C@H]1C(=O)NCCc1ccc2c(c1)OCO2 32541334 PFRDNIKRXLSGAQ-YADHBBJMSA-N 491.554 3.982 0 50 JHAA CC(C)c1ccc(N2C(=O)[C@H](CCC(=O)N[C@H](c3ccccc3)c3nccn3C)N=C2O)cc1 252508042 XAYANRUIKXOJOL-JTHBVZDNSA-N 459.550 3.859 0 50 JHAA Cc1ccc(-c2nn(-c3ccccc3)cc2C=c2sc3nc(-c4ccncc4)nn3c2=O)cc1 263627820 SZMZUACQUPEIJF-UHFFFAOYSA-N 462.538 3.922 0 50 JHAA O=C(NCc1ccc(-n2cnc3ccccc32)cc1)C(=O)Nc1cccc(Oc2cnccn2)c1 491344205 XRBVJJIXYCZLRZ-UHFFFAOYSA-N 464.485 3.863 0 50 JHAA COc1ccc(C(=O)N2CCc3cc4ccc3[C@H]2c2cccc(c2)OCCCNC(=O)CO4)cc1 952864442 HJZCUXSCBKPVKH-HHHXNRCGSA-N 472.541 3.761 0 50 JHAA O=C([C@H]1[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C(=O)N(Cc5ccccc5)C(=O)[C@H]43)[C@H]12)N1CCC(c2ccccc2)CC1 1875329201 JWJUQJBLHDGFHR-BVYGXDSFSA-N 466.581 3.872 0 50 JHAA O=S(=O)(N[C@H](Cc1ccc(F)cc1)[C@@H]1COc2ccccc2O1)c1ccc(Cl)c2nonc12 1875341395 RBHASFWCMBYDIG-APWZRJJASA-N 489.912 3.745 0 50 JHAA O=C(N[C@]1(C(=O)O)CCC[C@H]2C[C@H]21)c1ccc(NS(=O)(=O)c2ccc(Br)s2)cc1 2325851565 CEJNOCUHTQQPKN-BBEJJTJUSA-N 499.408 3.685 0 50 JHAA Cc1cc(F)cc(C(=O)N2CCN(C(=O)c3ccc(C4(O)COC4)cc3)C[C@H]3CCCC[C@H]32)c1 2325871666 UNLMDQVQKLOPQJ-HYBUGGRVSA-N 466.553 3.509 0 50 JHAA COc1ccc(OC)c(N(CC(=O)NCc2ccc(Cl)cc2)S(=O)(=O)c2ccccc2)c1 877172 ITCYVLIOFAFLOU-UHFFFAOYSA-N 474.966 3.869 0 50 JHAA COc1cc(S(=O)(=O)N2CCN(c3ccc(C)c(Cl)c3)CC2)c(OC)cc1Br 1111874 KSLAJZLTOXHQNU-UHFFFAOYSA-N 489.819 3.939 0 50 JHAA COC(=O)c1ccccc1NC(=O)CN(Cc1ccccc1F)S(=O)(=O)c1ccc(C)cc1 1160701 MDMAGFZRBNYREK-UHFFFAOYSA-N 470.522 3.750 0 50 JHAA O=C(CN(Cc1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccc(Cl)cc1)N1CCOCC1 1163107 MRWRBEMFVGAUHE-UHFFFAOYSA-N 477.797 3.697 0 50 JHAA O=C1[C@H]2C3c4ccccc4C(CO)(c4ccccc43)[C@@H]2C(=O)N1c1ccc(Br)cc1 1195561 NLIMGRXHNSEHDH-NFJKTXFASA-N 460.327 3.992 0 50 JHAA COC(=O)c1ccccc1NC(=S)N[C@@H](NC(=O)c1ccc(OC)cc1)C(Cl)(Cl)Cl 1232334 FTYOGKYRVVKJJH-QGZVFWFLSA-N 490.796 3.895 0 50 JHAA CCN(CC)C(=O)CN1C(=O)[C@@]2(Nc3ccccc3C(=O)N2c2ccc(F)cc2)c2ccccc21 2170981 YDYYQWTXJMYQJY-HHHXNRCGSA-N 472.520 3.966 0 50 JHAA C[C@H](CNC(=O)c1ccc(Br)s1)NC(=O)c1ccc(Br)s1 2772707 UDJKDUVPVVIDLF-SSDOTTSWSA-N 452.193 3.883 0 50 JHAA Cc1ccc(N2C[C@H](C(=O)Nc3ccc(S(=O)(=O)N4CCCCCC4)cc3)CC2=O)cc1 2865370 OCIPFGIIZWGNCC-LJQANCHMSA-N 455.580 3.551 0 50 JHAA COC(=O)c1ccc(C)c(NC(=O)CN(c2cc(OC)ccc2OC)S(=O)(=O)c2ccccc2)c1 2993064 FTMQQRDPZNGSLC-UHFFFAOYSA-N 498.557 3.633 0 50 JHAA CCOC(=O)c1c(NC(=O)CSc2nc(=O)cc(N)n2CCc2ccccc2)sc2c1CCC2 3625042 WSUITSXFLJNEGO-UHFFFAOYSA-N 498.630 3.526 0 50 JHAA O=C(Nc1sc2c(c1C(=O)N[C@H]1CCS(=O)(=O)C1)CCCC2)c1ccc(Br)cc1 9046846 WSCWRSLHJRFWQA-AWEZNQCLSA-N 497.436 3.559 0 50 JHAA O=C1N[C@](c2ccccn2)(C2CCN(Cc3cc4ccccc4o3)CC2)C(=O)N1C[C@@H]1CCCO1 11908922 UJELKBPKBOOXNV-IDISGSTGSA-N 474.561 3.666 0 50 JHAA O=C1c2cccc(N3CCC[C@@H](C(=O)N4CCC[C@H]4CO)C3)c2C(=O)N1C1CCCCCCC1 12191174 OZUCYTRMACHQSX-CTNGQTDRSA-N 467.610 3.595 0 50 JHAA O=C(Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccc(CN2CCc3ccccc3C2)cc1 19921226 WGQPJPGVHXXIAT-UHFFFAOYSA-N 491.613 3.518 0 50 JHAA COc1ccc(N2C(=O)c3cccc(N4CCC[C@@H](C(=O)N5CCC[C@H](C)C5)C4)c3C2=O)cc1OC 39461020 NCMJWADUPROKBE-RBUKOAKNSA-N 491.588 3.979 0 50 JHAA Cc1ccc(S(=O)(=O)n2cc(I)c3c(Cl)nc(Cl)nc32)cc1 115042219 ATYBQGYSTLWUBH-UHFFFAOYSA-N 468.103 3.888 0 50 JHAA Cc1ccc([C@@H]2Cn3cnc(C(=O)N4CCC(C(=O)NCc5ccc(F)cc5)CC4)c3CO2)cc1 169758921 OTIPESNIDYQNPG-DEOSSOPVSA-N 476.552 3.771 0 50 JHAA O=C(COC(=O)c1ccc(N2C(=O)[C@H]3[C@H]4C=C[C@@H]([C@H]5C[C@H]54)[C@H]3C2=O)cc1)c1ccc(Cl)cc1 239173915 OXCMENIPECJHDG-ZNHHMURHSA-N 461.901 3.937 0 50 JHAA O=C(COC(=O)c1cccc(N2C(=O)[C@H]3[C@H]4C=C[C@H]([C@H]3C2=O)[C@@H]2C[C@@H]42)c1)c1ccc(Cl)cc1 239259331 ZAOVROQWEBYQRC-AEZRXPCCSA-N 461.901 3.937 0 50 JHAA CC[C@](O[C@@H]1C[C@H](C)CC[C@@H]1C(C)C)(C(=O)N[C@@H]1C(=O)N2[C@H]1SC(C)(C)[C@@H]2C(=O)O)C(C)C 247658455 QYIURQHUQVHWLF-FCBAABPMSA-N 482.687 3.900 0 50 JHAA biogenic Cn1c([C@@H](Cc2ccccc2)NC(=O)CC[C@@H]2NC(=O)c3ccccc3NC2=O)nc2ccccc21 334161174 VMCWJYLBBBYQKX-XZOQPEGZSA-N 481.556 3.504 0 50 JHAA COc1ccc(S(=O)(=O)N[C@H](CCSC)C(=O)N[C@H]2C[C@H](c3ccc(Cl)cc3)C2)cc1 2325820342 PJOFCHSPZCMJAJ-HGHGUNKESA-N 483.055 3.811 0 50 JHAA Cc1ccc(OCC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)c(Br)c1 673715 LJYDUIJWSOWSGJ-UHFFFAOYSA-N 453.358 3.560 0 50 JHAA CC1=C(C(=O)OC2CCC(C)CC2)[C@@H](c2cc3c(cc2Br)OCO3)NC(=O)N1 832354 VDXXTYBJANWKOP-HJJCYIDCSA-N 451.317 3.928 0 50 JHAA COc1cc(OC)cc(C(=O)Nc2ccc(S(=O)(=O)Nc3cnc4ccccc4n3)cc2)c1 996044 XINIBZFGCUTTNO-UHFFFAOYSA-N 464.503 3.700 0 50 JHAA COC(=O)c1ccc(OC(=O)CCN2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@@H]3C2=O)cc1 1135583 HDGADFLOIICSDL-HDLCADABSA-N 481.504 3.661 0 50 JHAA CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3cccc(C)c3)cc2)cc1 1151354 GUGUJXJCKKUCOZ-UHFFFAOYSA-N 459.549 3.555 0 50 JHAA CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(O)cc3)c(=O)n2[C@@H]1c1cccs1 2949108 GHLKYWPBYZWXMD-HVQRGMKJSA-N 488.590 3.703 0 50 JHAA COc1ccc(-c2cc(C(=O)NC[C@@H]3Cc4cccc(-c5nc(C)cnc5C)c4O3)[nH]n2)cc1 11789426 IPQJDSFSQBYOBY-FQEVSTJZSA-N 455.518 3.893 0 50 JHAA O=S(=O)(N[C@H]1CCCC[C@H]1NS(=O)(=O)c1ccc(Cl)cc1)c1ccc(Cl)cc1 12374644 RJMOLQXQAHVQER-HDICACEKSA-N 463.408 3.561 0 50 JHAA COc1ccc(CN2C[C@@H](OCc3ccccc3F)CN(C(=O)CCc3ccccn3)CC2=O)cc1 14534892 FYZWGPPBYUETSY-RUZDIDTESA-N 491.563 3.618 0 50 JHAA COC(=O)c1cc(CNC(=O)Cn2nc(C)cc2C)cc(NC(=O)c2cccc(C(F)(F)F)c2)c1 14974635 JLXPPSKOOVENDA-UHFFFAOYSA-N 488.466 3.874 0 50 JHAA Cc1c(NC(=O)c2ccccc2NS(=O)(=O)c2ccccc2)c(=O)n(-c2ccccc2)n1C 16249160 NITYBBSJIIZODA-UHFFFAOYSA-N 462.531 3.538 0 50 JHAA COc1ccc([C@@H](C)NC(=O)C2CCN(c3nccn4nc5c(c34)CCCC5)CC2)cc1OC 263618186 RRTIDSHDXBATOP-QGZVFWFLSA-N 463.582 3.719 0 50 JHAA COc1cc(NC(=O)c2ccco2)c(C(=O)O[C@@H](C)C(=O)NCC2CCCCC2)cc1OC 790154997 HSHYILGXYZYBGI-HNNXBMFYSA-N 458.511 3.791 0 50 JHAA CN(CCCOc1ccc(F)cc1)C(=O)CN1CCC(C(=O)Nc2cc(Cl)ccc2O)CC1 1875253171 IAAIHEOLPDALHG-UHFFFAOYSA-N 477.964 3.763 0 50 JHAA O=C(NCC[C@H]1c2ccccc2CCN1C(=O)c1cncc2ccc(F)cc12)c1cncnc1 1875359076 SWFHEYKILJTHMD-DEOSSOPVSA-N 455.493 3.724 0 50 JHAA CCN(CC)S(=O)(=O)c1cccc(C(=O)Nc2ccc(I)cc2)c1 855867 WFCINDKPXFNEIJ-UHFFFAOYSA-N 458.321 3.574 0 50 JHAA CCc1ccccc1NC(=O)[C@@H](OC(=O)c1ccccc1)[C@H](OC(=O)c1ccccc1)C(=O)O 1782180 FEGRICRXWLLHQI-VXKWHMMOSA-N 461.470 3.723 0 50 JHAA O=C(CSc1ccccc1)Nc1cnn(CC(=O)N[C@H](CCn2ccnc2)c2ccccc2)c1 11911604 DCMQYGOMTQCYTK-HSZRJFAPSA-N 474.590 3.758 0 50 JHAA O=C(NCc1ccccn1)c1cc(NCc2c(F)cccc2F)cc(S(=O)(=O)N2CCCC2)c1 14733671 VPTFBTWRMZRRNU-UHFFFAOYSA-N 486.544 3.686 0 50 JHAA O=C(c1nn(CCCc2ccccc2)c2c1CN(Cc1c(F)cccc1F)CC2)N1CCC(O)CC1 14755752 BCVQPKUJWYSJLX-UHFFFAOYSA-N 494.586 3.949 0 50 JHAA CN(Cc1nc2ccccc2s1)C(=O)c1cn(C2CC2)cc(C(=O)NCc2ccccc2)c1=O 14975696 ANGUVBSWGYDTBX-UHFFFAOYSA-N 472.570 3.995 0 50 JHAA CCN(CC)C(=O)[C@H]1CCCN(C(=O)c2cnn(-c3ncc4c(n3)-c3ccccc3CCC4)c2C)C1 15008493 OAYHRYNJKXMPFC-QFIPXVFZSA-N 486.620 3.847 0 50 JHAA COCC(=O)Nc1cc(C(=O)N2CCN(c3ccccc3)CC2)cc2ncn(CCc3ccccc3)c12 15070476 LDLPSOMYBDGTSO-UHFFFAOYSA-N 497.599 3.826 0 50 JHAA Cc1ccc(S(=O)(=O)N2CCN(C[C@H](O)COc3ccc4ccccc4c3Cl)CC2)c(C)c1 19879909 ZKXOUKXIPKSECW-NRFANRHFSA-N 489.037 3.856 0 50 JHAA CC1=NS(=O)(=O)N(Cc2ccccc2)C=C1C(=O)OCc1nc(-c2ccc(Cl)cc2)no1 169755113 IXOPOENVGZXUEC-UHFFFAOYSA-N 472.910 3.539 0 50 JHAA COc1ccc([C@@H]2Cn3cnc(C(=O)N4CCC(C(=O)Nc5cc(F)cc(F)c5)CC4)c3CO2)cc1 169758785 NOBNUUJJVRFDOQ-QHCPKHFHSA-N 496.514 3.932 0 50 JHAA COC(=O)[C@H](NC(=O)[C@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)[C@@H](C)O 239412542 SVAISIFUGORCSO-QWWNLRCWSA-N 667.759 3.869 0 50 JHAA O=C(CCCCCNC(=O)c1cnccn1)N[C@@H](Cc1ccccc1)c1nc2ccccc2[nH]1 252501874 UJWGRDPNNZJTGL-QFIPXVFZSA-N 456.550 3.743 0 50 JHAA O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]12)N[C@@H](Cc1ccccc1)c1nc2ccccc2[nH]1 334161149 VAMBEHZAPYHZGG-VVSUKSJXSA-N 463.607 3.689 0 50 JHAA Cc1ccccc1N1C(=O)NC(=O)[C@](CCc2ccncc2)(Cc2ccc3c(c2)OCO3)C1=O 1129103 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LBBFCVSINHCNPZ-LJQANCHMSA-N 486.322 3.841 0 50 JHAA Cc1ccc(C)c(-n2c(S)nnc2CSc2nnc(-c3ccn(C)n3)n2C[C@H]2CCCO2)c1 2792376 OBJNTIKWSWINSQ-MRXNPFEDSA-N 482.639 3.636 0 50 JHAA COc1ccc(NC(=O)CN(c2ccccc2)S(=O)(=O)c2cc(C)ccc2OC)cc1OC 2879448 GUAQMCTXYXCKMK-UHFFFAOYSA-N 470.547 3.855 0 50 JHAA CCc1ccc(O[C@@H](C)c2nnc(SCC(=O)N3CCN(c4ccccc4)CC3)n2C)cc1 9264635 UUYIGANPAYCKFH-IBGZPJMESA-N 465.623 3.958 0 50 JHAA COCc1nc2cc(NC(=O)Cc3ccccc3)cc(C(=O)N(C)Cc3cnc4ccccn34)c2n1C 11784080 CWLOFIXWRRBWLR-UHFFFAOYSA-N 496.571 3.821 0 50 JHAA CC[C@H](C)C(=O)Nc1nc2c(s1)C(=O)C[C@H](C(=O)N1CCN(c3cccc(Cl)c3)CC1)C2 11787309 RDTPJVNOWHJEKY-LSDHHAIUSA-N 475.014 3.875 0 50 JHAA COc1ccc(C[C@]2(CCC(=O)N3CCC[C@H](C(=O)Cc4ccccc4)C3)CCC(=O)N2)cc1 12510554 WJCBXGCIDHCSSG-NEKDWFFYSA-N 462.590 3.717 0 50 JHAA CCOC(CCn1c(S[C@@H](CC)C(=O)NCc2cccnc2)nc2ccccc2c1=O)OCC 16267301 WYYSZMHKDWOTOV-NRFANRHFSA-N 484.622 3.768 0 50 JHAA O=C1[C@H]2CC=CC[C@@H]2C(=O)N1c1cccc(OS(=O)(=O)c2ccc(Br)cc2)c1 17987502 PZCFGOQVLSPAAZ-ROUUACIJSA-N 462.321 3.672 0 50 JHAA COCCNC(=O)[C@@H]1C[C@H](NCc2ccc(OC)c3ccccc23)CN1Cc1ccc(Cl)cc1 23358650 BOQNKESAUFRWRS-DHLKQENFSA-N 482.024 3.997 0 50 JHAA CC(C)N1C[C@H](NCc2cccc3ccccc23)C[C@H]1C(=O)NCCc1ccc2c(c1)OCO2 23358655 RYIZHHPVCUXWFQ-NOZRDPDXSA-N 459.590 3.868 0 50 JHAA Cc1c(NC(=O)[C@H](C)N2C(=O)[C@H]3[C@H]4C=C[C@H]([C@H]3C2=O)[C@@H]2C[C@@H]42)ccc(Br)c1Cl 239235465 WAPIPHODRJVCDQ-IELOSHTRSA-N 463.759 3.791 0 50 JHAA Cc1ccc([C@H](NC(=O)CN(Cc2ccco2)[C@H]2CCS(=O)(=O)C2)c2cccs2)cc1 239367415 AISCBAZAXSQXMR-CVDCTZTESA-N 458.605 3.544 0 50 JHAA Cc1cc(=O)c2oc(-c3ccccc3)c(CC(=O)NCCc3nc(-c4cccnc4)no3)c2o1 1772491289 RBZLSNAODUHEJQ-UHFFFAOYSA-N 456.458 3.708 0 50 JHAA Cc1ccc(C(=O)N2CCC3(CC2)CCN(C(=O)c2ccc4c(c2)CNC4=O)C3)cc1Cl 2325901725 VRVNRJQINXKEHZ-UHFFFAOYSA-N 451.954 3.660 0 50 JHAA Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)[C@@H](C)Oc3ccc(Cl)cc3C)cc2)n1 1113646 FPRDNKFXUXEDKS-OAHLLOKOSA-N 460.943 3.954 0 50 JHAA O=S(=O)(NCCNS(=O)(=O)c1cc(Cl)ccc1Cl)c1cc(Cl)ccc1Cl 2085655 ZZNUQABXVRZJGZ-UHFFFAOYSA-N 478.206 3.557 0 50 JHAA CCOc1ccc(-c2cc(C(=O)N[C@H]3CCS(=O)(=O)C3)cc3cc(OC)c(OC)cc23)cc1 8915510 NCHHQSUQYVFWCX-IBGZPJMESA-N 469.559 3.840 0 50 JHAA O=C1N[C@@](c2ccccn2)(C2CCN(Cc3cc4ccccc4o3)CC2)C(=O)N1C[C@H]1CCCO1 11908925 UJELKBPKBOOXNV-JIPXPUAJSA-N 474.561 3.666 0 50 JHAA O=C1NC(=O)[C@](CCCc2ccccc2)(C2CCN(Cc3cc4c(cc3Cl)OCO4)CC2)N1 11910655 SXWCJJCHLJADBX-VWLOTQADSA-N 469.969 3.882 0 50 JHAA COc1ccc(CN(C[C@H]2CCCO2)C(=O)Cc2csc(C)n2)cc1OCC1(C)COC1 11997224 IAUFCCFTJFSUHU-HXUWFJFHSA-N 460.596 3.626 0 50 JHAA Cc1nc2cc(NS(C)(=O)=O)cc(C(=O)NCCc3cccs3)c2n1Cc1ccccc1 12217802 QTOWLPNGFBFMNY-UHFFFAOYSA-N 468.604 3.799 0 50 JHAA O=C(N[C@@H]1CCN(Cc2ccccc2)C1)c1cnn(-c2nccc(-c3ccco3)n2)c1C1CC1 12331347 YOXSGYLKGJSZAH-HXUWFJFHSA-N 454.534 3.804 0 50 JHAA COc1ccc(CN2C(=O)N(CC(C)C)C3(CCN(Cc4ccc(O)cc4)CC3)C2=O)cc1 14537369 YVQNKHVJFKDXFH-UHFFFAOYSA-N 451.567 3.856 0 50 JHAA Cc1oc(-c2cccc(NS(=O)(=O)C(C)C)c2)nc1CNC(=O)c1coc2c1C(=O)CCC2 20515444 SBZGTGLWIQXQEO-UHFFFAOYSA-N 471.535 3.842 0 50 JHAA O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)N1CCN(c2cc(-n3cccn3)ncn2)CC1 35597335 LMWJVFJSXFRIRG-UHFFFAOYSA-N 451.840 3.689 0 50 JHAA Cc1cc(NC(=O)CN2C(=O)N[C@H](c3ccc(Cl)cc3)C3=C2COC3=O)ccc1Br 169757865 QSPIDOHIZMPBES-LJQANCHMSA-N 490.741 3.927 0 50 JHAA O=C1[C@@H]2[C@H](Cc3ccccc3)N[C@@]3(C(=O)Nc4ccccc43)[C@H]2C(=O)N1c1cccc(C(F)(F)F)c1 245246814 OVVDUZGLCBHRFU-AVJFOWIRSA-N 491.469 3.873 0 50 JHAA O=C1[C@@H]2[C@@H](C(=O)N1c1cccc(Cl)c1)[C@H]1C=C[C@@H]2[C@H]2C(=O)N(c3cccc(Cl)c3)C(=O)[C@@H]12 245326468 KQWLFFVSDSKMKL-APNJTCTJSA-N 467.308 3.721 0 50 JHAA COc1ccc2[nH]c3c(c2c1)CCC[C@@H]3NC(=O)CC[C@H]1N=C(O)N(Cc2ccccc2)C1=O 252493449 NCGGWHDZXJTKAI-FCHUYYIVSA-N 460.534 3.775 0 50 JHAA O=C(NCc1nc2c(s1)CCCC2)c1ccc(-n2cc(NC(=O)c3cccnc3)cn2)cc1 299769593 SLXAVZHOFHDZQU-UHFFFAOYSA-N 458.547 3.785 0 50 JHAA Cc1cc([C@H](NC(=O)Nc2cccc(S(=O)(=O)N3CCCN(C)CC3)c2)C2CC2)ccc1F 1875327505 XVGFVXBROQMECV-HSZRJFAPSA-N 474.602 3.733 0 50 JHAA Cc1nc(NC(=O)OC(C)(C)C)ncc1C(=O)NCc1nc(-c2ccc(Br)cc2)n[nH]1 1875351910 NJGPWZWNGANRGQ-UHFFFAOYSA-N 488.346 3.610 0 50 JHAA CCOC(=O)[C@@H](C)Oc1ccccc1[C@@H]1NC(=O)NC(C)=C1C(=O)Nc1ccc(C)c(C)c1 1123484 WSTFXSAIFZIREN-VGSWGCGISA-N 451.523 3.900 0 50 JHAA COc1ccccc1O[C@@H](C)C(=O)Nc1sc2c(c1C(=O)NC[C@H]1CCCO1)CCCC2 1151866 AYNXITSLZKVIBI-JKSUJKDBSA-N 458.580 3.950 0 50 JHAA COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccc(OC(=O)/C=C/c2ccc(OC)cc2)cc1 1176999 YMQMLARHHYMESO-OVCLIPMQSA-N 477.513 3.895 0 50 JHAA CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(SC)cc3)c(=O)n2[C@@H]1c1cccs1 6488895 WEGQYKJANSWDLR-XYSGSMRZSA-N 456.614 3.582 0 50 JHAA COC(=O)c1cc(CNC(=O)Cc2ccsc2)cc(NS(=O)(=O)c2ccccc2Cl)c1 11912306 KLQXQTSKVOFZKT-UHFFFAOYSA-N 478.979 3.848 0 50 JHAA COc1cccc(C[C@]2(C3CCN(CC4=CC[C@H]5C[C@@H]4C5(C)C)CC3)NC(=O)N(C)C2=O)c1 11973666 JRFOBDCSQYTFGC-JEYPMZLKSA-N 451.611 3.863 0 50 JHAA COc1ccc(OC)c(-c2ccnc(-n3ncc(C(=O)NCCc4cccnc4)c3C3CC3)n2)c1 12041968 ZTHWGNSWDQPRRN-UHFFFAOYSA-N 470.533 3.591 0 50 JHAA CC[C@H](C)[C@@H](NC(=O)N1CCc2nc[nH]c2[C@H]1c1ccccc1OC(F)(F)F)C(=O)OC 252517378 HEHPGQKXRRVNBK-BJOOFOGMSA-N 454.449 3.553 0 50 JHAA CCn1ncc2c(NC3CCOCC3)c(CNC(=O)c3csc(Nc4ccccn4)n3)c(C)nc21 1875350844 BYKYVXHUVWJUAY-UHFFFAOYSA-N 492.609 3.876 0 50 JHAA Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc3c(c2)OCO3)Cc2ccc(F)cc2)cc1 780817 FNSNRCHQNYHQJJ-UHFFFAOYSA-N 456.495 3.692 0 50 JHAA Cc1cccc(C(=O)NCc2nnc(SCC(=O)Nc3nccs3)n2-c2ccccc2)c1 2852994 RSQGIUCCUFEWLE-UHFFFAOYSA-N 464.576 3.693 0 50 JHAA CCOc1ccccc1N(CC(=O)NCCc1ccc(OC)cc1)S(=O)(=O)c1ccc(C)cc1 2979162 JSCHQGYISFTXPW-UHFFFAOYSA-N 482.602 3.957 0 50 JHAA O=C(CN(Cc1ccccc1)S(=O)(=O)c1ccc(Cl)cc1)Nc1ccc2c(c1)OCCO2 2987627 RMWRDNPLCDEUFN-UHFFFAOYSA-N 472.950 3.941 0 50 JHAA CCOC(=O)C[C@@H](NC(=O)c1cc2cc(Br)ccc2oc1=O)c1ccc(OC)cc1 3624422 BHUXERBAJWROFT-GOSISDBHSA-N 474.307 3.988 0 50 JHAA O=C(c1ccccc1C(=O)N1CCN(c2ccc(F)cc2)CC1)N1CCN(c2ccc(F)cc2)CC1 4058427 HWJWHNLIKCTRLU-UHFFFAOYSA-N 490.554 3.890 0 50 JHAA O=S(=O)(c1ccc(-c2ccccc2)cc1)N1CCN(c2ccc(Nc3ccccn3)nn2)CC1 11697588 YXSPXXMYUBYOAX-UHFFFAOYSA-N 472.574 3.793 0 50 JHAA CC[C@@H]1CCCCN1Cc1nc(N2CCC(C(=O)OC)CC2)c2cc(OC)c(OC)cc2n1 11784020 DUOPHYOVOCVOKA-GOSISDBHSA-N 456.587 3.801 0 50 JHAA O=C([C@H]1CC12CCN(Cc1cnn(-c3ccc(F)cc3)c1)CC2)N1CCN(Cc2ccccc2)CC1 11975506 KHVUGFTUHPHAAO-HHHXNRCGSA-N 487.623 3.958 0 50 JHAA Cc1nc(N2CCC(NCC3C4CC5CC(C4)CC3C5)CC2)nc2cc(S(C)(=O)=O)ccc12 12039099 OFYCOQDPQWDOHI-UHFFFAOYSA-N 468.667 3.972 0 50 JHAA Cc1occc1C(=O)Nc1nc2c(s1)C(=O)C[C@H](C(=O)NCC1(N3CCCCC3)CCCC1)C2 14976866 ZIEUJDUXIIVFBO-QGZVFWFLSA-N 484.622 3.957 0 50 JHAA O=C(N[C@H](c1cccnc1)C(F)(F)F)c1ccc(-n2cc(NC(=O)C3CCOCC3)cn2)cc1 19791000 JJFJMCNHFMHEPC-HXUWFJFHSA-N 473.455 3.666 0 50 JHAA O=S(=O)(c1ccc(Cl)cc1)N1CCN(C[C@H](O)Cn2c3ccccc3c3ccccc32)CC1 20081590 JMUXDHLVENSDTH-FQEVSTJZSA-N 484.021 3.815 0 50 JHAA O=C(NC1CCCCC1)C1CCN(C(=O)c2ncn3c2CO[C@H](c2ccc(F)cc2)C3)CC1 169758558 YYXNQHCPKCNJTR-QFIPXVFZSA-N 454.546 3.595 0 50 JHAA O=C(CCCn1cccn1)N1CCCC(=O)N2CCCC[C@@H]2CCc2cccc(c2)OCC1 1857704313 NFJGAEXBCOCYJE-HSZRJFAPSA-N 452.599 3.678 0 50 JHAA CCOc1ccccc1NC(=O)C[C@H]1C(=O)Nc2ccccc2N1S(=O)(=O)c1ccc(C)cc1 627122 SXXORWBDXMHCOV-QFIPXVFZSA-N 479.558 3.939 0 50 JHAA CCOc1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3nccc(C)n3)cc2)cc1OCC 898290 UYSYRDPMFUKYJS-UHFFFAOYSA-N 456.524 3.636 0 50 JHAA COc1ccc(CCNC(=O)C2CCN(S(=O)(=O)c3cc(Cl)ccc3Cl)CC2)cc1 1128462 KRSPZVZJZRRIAH-UHFFFAOYSA-N 471.406 3.762 0 50 JHAA CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3ccccc3Cl)cc2)cc1 1161997 CXAUFMRODKBWKG-UHFFFAOYSA-N 479.967 3.900 0 50 JHAA COc1ccc(OC)c(NC(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccc(F)cc2)c1 1171045 WRWFECSFGPJZTJ-UHFFFAOYSA-N 458.511 3.673 0 50 JHAA Cc1cc(NS(=O)(=O)c2ccc(NC(=O)[C@H](C)Oc3cccc(Cl)c3)cc2)nc(C)n1 1218679 GHIQRWKSGFTMOL-AWEZNQCLSA-N 460.943 3.954 0 50 JHAA CCOc1ccc(-n2c(SCC(=O)NC[C@H]3CCCO3)nc3c([nH]c4ccccc43)c2=O)cc1 8601111 YCHBILZYWIRXCP-GOSISDBHSA-N 478.574 3.653 0 50 JHAA CCCOc1ccc(C(=O)Nc2sc3c(c2C(=O)N[C@@H]2CCS(=O)(=O)C2)CCCC3)cc1 8769812 TVXDPIWORWPCHC-MRXNPFEDSA-N 476.620 3.585 0 50 JHAA CC(C)Cn1cc(C(=O)N[C@@H](c2ccco2)C(F)(F)F)c(=O)c(C(=O)N2CCCCC2)c1 12053134 SYPLKAILVZODIX-IBGZPJMESA-N 453.461 3.757 0 50 JHAA CC[C@]1(C2CCN(C(=O)c3ccccc3C(F)(F)F)CC2)NC(=O)N(Cc2ccccn2)C1=O 12167345 IEKZPVUCFNKSFP-HSZRJFAPSA-N 474.483 3.853 0 50 JHAA COc1ccc(CN(Cc2cccnc2)S(=O)(=O)c2cccs2)cc1OC[C@@H]1CCOC1 14977309 PMWLFVRKBTWRGV-HXUWFJFHSA-N 474.604 3.958 0 50 JHAA Cc1nc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)nc2c1C(=O)C[C@@H](c1cccs1)C2 19913656 IWVSKRTUBMHEDQ-SFHVURJKSA-N 462.575 3.810 0 50 JHAA O=C(OC[C@@H]1O[C@H](n2ncc(=S)nc2O)[C@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1)c1ccccc1 238937048 SZFMEFKXFONLHR-CGBRIMPHSA-N 573.583 3.919 0 50 JHAA O=C(Nc1ccc(I)cc1)[C@H](Cc1ccccc1)N1C(=O)[C@@H]2[C@H]3CC[C@@H](C3)[C@H]2C1=O 239305884 GDVPJAMJKAFXSN-WPCMGHOJSA-N 514.363 3.872 0 50 JHAA COc1ccc2[nH]c3c(c2c1)CCC[C@@H]3NC(=O)C[C@@H]1NC(=O)N(CCc2c[nH]c3ccccc23)C1=O 253400706 FCVUPJQRMNSZSN-ZEQRLZLVSA-N 499.571 3.705 0 50 JHAA biogenic C[C@H](CNC(=O)c1cccs1)Oc1ccc(CN2CCN(Cc3cccnc3)CC2)cc1 299755398 BTKACOJMVIOITE-HXUWFJFHSA-N 450.608 3.658 0 50 JHAA CC(=O)[C@@H]1N2c3ccccc3C=C[C@H]2[C@H](C(=O)c2ccc3c(c2)OCO3)[C@]12C(=O)Nc1ccccc12 1772492380 BUIWPKQENKWJHJ-ZVYONWCNSA-N 478.504 3.978 0 50 JHAA O=C1C[C@H](Nc2ccc(N3CCOCC3)cc2)C(=O)N1c1ccc(Cl)c(C(F)(F)F)c1 1131591 RNZPBRAPVSWFHC-SFHVURJKSA-N 453.848 3.939 0 50 JHAA CCc1ccccc1N(CC(=O)Nc1ccccc1C(=O)NCc1ccccc1)S(C)(=O)=O 1142902 JYWWNGUDBBPZDB-UHFFFAOYSA-N 465.575 3.584 0 50 JHAA COC(=O)c1ccccc1NC(=O)CN(c1ccccc1C)S(=O)(=O)c1ccc(C)cc1 1194384 PTINIWLRXXHNOB-UHFFFAOYSA-N 452.532 3.924 0 50 JHAA CC[C@]1(C2CCN(C(=O)c3ccc4[nH]ccc4c3)CC2)NC(=O)N(Cc2ccc3c(c2)OCO3)C1=O 11995271 BHPJLDVGBLETDO-HHHXNRCGSA-N 488.544 3.650 0 50 JHAA COCC(=O)Nc1cc(C(=O)N2CCC[C@H](C(=O)CC(C)C)C2)c2c(c1)nc(-c1ccncc1)n2C 12152440 JVJCQRQZVAJWFK-IBGZPJMESA-N 491.592 3.688 0 50 JHAA CC(C)Cn1cc(C(=O)NC2CCCCC2)c(=O)c(C(=O)N2CCN(c3ccccc3F)CC2)c1 12155070 YBKNREQSGBOKSC-UHFFFAOYSA-N 482.600 3.668 0 50 JHAA Cc1ccc2[nH]c([C@@H](C)NC(=O)c3cn(C4CC4)cc(C(=O)NC4CCCCC4)c3=O)nc2c1 12246519 SHNZKSIKOYJCHQ-MRXNPFEDSA-N 461.566 3.921 0 50 JHAA COc1ccc(NC(=O)c2c(-c3ccccc3)csc2NC(=O)CN2CCOCC2)cc1 12652700 DLHGATYRQYRYCL-UHFFFAOYSA-N 451.548 3.947 0 50 JHAA CN(C)CCCN1C(=O)N[C@@](Cc2ccc(F)cc2)(C2CCN(C[C@H]3CC=CCC3)CC2)C1=O 14881034 KLCRAOSWHXLPOJ-CUNXSJBXSA-N 470.633 3.679 0 50 JHAA COc1cccc(C[C@@H](C2CCN(C(=O)Cc3c(C)noc3C)CC2)N(C)C(=O)c2cccnc2)c1 14998865 MCDINRDWUGSHFB-SANMLTNESA-N 490.604 3.860 0 50 JHAA O=C(NCC1CCCCC1)c1cn(C2CC2)cc(C(=O)N2CCC(N3CCCCC3)CC2)c1=O 15069376 JNNDVELULLOPSA-UHFFFAOYSA-N 468.642 3.584 0 50 JHAA CCN(CC)S(=O)(=O)c1ccc(OC)c(NC(=O)Cc2ccc(Br)cc2)c1 16003720 ZCLYMRSQWQMZEU-UHFFFAOYSA-N 455.374 3.669 0 50 JHAA COc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)NCCCN4CCOCC4)c(Cl)c3n2)cc1 19855631 MEOWZZDFSASWGC-UHFFFAOYSA-N 497.905 3.529 0 50 JHAA CCOc1ccc2oc(=O)cc(CN3CCN(CC(=O)Nc4cc(Cl)ccc4C)CC3)c2c1 20177499 MIEAHZGQDLEEEC-UHFFFAOYSA-N 469.969 3.910 0 50 JHAA COC(=O)c1ccc(OC[C@H](O)CN2CCc3cc(OC)c(OC)cc3[C@H]2c2cccs2)cc1 247815661 FXIQCOHRDJGWKT-CLOONOSVSA-N 483.586 3.939 0 50 JHAA Cc1cc(-c2cc(C(=O)NCc3cccc([C@]4(C)NC(=O)NC4=O)c3)c3c(C)noc3n2)c(C)s1 1321576139 KSGNEOBWMPNHDD-VWLOTQADSA-N 489.557 3.861 0 50 JHAA O=C(NC[C@@H]1CCC2(CCCCC2)O1)N1CCC(O)(c2scnc2Br)CC1 1478432926 PALQKGGQHKACQP-AWEZNQCLSA-N 458.422 3.781 0 50 JHAA NC(=O)COc1cccc(C(=O)N2CCCCN3CCCC[C@H]3CCc3cccc(c3)OCC2)c1 1857705646 PCYQLVPURDJNDA-DEOSSOPVSA-N 479.621 3.653 0 50 JHAA O=C([C@@H]1[C@H]2[C@H]1[C@H]1C=C[C@H]2[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]21)N1CC(CCc2ccccc2)C1 1875329318 QGLWZXDGGZJDSQ-HRJAVNCJSA-N 466.581 3.557 0 50 JHAA COc1cccc(OC)c1C(=O)NCc1ccc(CNC(=O)c2c(OC)cccc2OC)cc1 655968 BLSXCGXPXHUCPB-UHFFFAOYSA-N 464.518 3.581 0 50 JHAA COc1cc(/C=C/C(=O)Nc2ccc(S(=O)(=O)NCCc3ccccc3)cc2)cc(OC)c1OC 1130304 YFHUVFYXOHIEDZ-NTEUORMPSA-N 496.585 3.885 0 50 JHAA O=C(Nc1ccc2c(c1)OCCO2)c1cc(S(=O)(=O)N2CCCCCC2)ccc1Cl 1159104 GXHBASBNOYFCKV-UHFFFAOYSA-N 450.944 3.928 0 50 JHAA CCn1c(SCC(=O)c2ccccc2)nc2ccc(I)cc2c1=O 2222807 YJJTXQVABKEXOD-UHFFFAOYSA-N 450.301 3.996 0 50 JHAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(SC)cc3)c(=O)n2[C@H]1c1ccc(OC)cc1 2776480 ZXVYOKWZUFDJEO-PZHBDVNGSA-N 480.611 3.529 0 50 JHAA CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc(Br)c3)c(=O)n2[C@H]1c1ccc(C)cc1 8425310 ILSGLXKWCPTPAM-YMFQVDJJSA-N 497.414 3.869 0 50 JHAA O=C(O)c1cc(N2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@@H]3C2=O)ccc1N1CCOCC1 8925972 AUUMSPLIEMMDMQ-HDLCADABSA-N 480.520 3.618 0 50 JHAA CC(=O)N1c2ccc(S(=O)(=O)N3CCC[C@H](C(=O)Nc4cccc(Cl)c4)C3)cc2C[C@@H]1C 9397178 HUAWISZIUATZGS-RDJZCZTQSA-N 475.998 3.677 0 50 JHAA CCOc1ccc(N(CC(=O)NC2CCCCC2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1 9891932 MZRQXISYTJWJDC-UHFFFAOYSA-N 476.595 3.747 0 50 JHAA CN1C(=O)C[C@@](CC(=O)N2CCN(c3ccccc3F)CC2)(c2ccc(-c3ccccc3)cc2)C1=O 11785883 BKAYKBHKAGMDIO-GDLZYMKVSA-N 485.559 3.858 0 50 JHAA COCCNC(=O)c1ccc(OC2CCN(Cc3ccc(OC)cc3F)CC2)c(Cl)c1 11814429 PYOVBRBGRIBIJN-UHFFFAOYSA-N 450.938 3.907 0 50 JHAA CCOC(=O)[C@H]1CCCN(C2CCN([C@H]3CCC(=O)N(Cc4ccc(Cl)cc4)CC3)CC2)C1 12131272 BFVRNZMILAHCIH-GMAHTHKFSA-N 476.061 3.961 0 50 JHAA CC(C)N1CCC(N2CCc3c(c(C(=O)N4CCCCC4)nn3CCCc3cccnc3)C2)CC1 14536499 GLGVUGJZYRKVPX-UHFFFAOYSA-N 478.685 3.768 0 50 JHAA O=C1N(Cc2ccccc2)C(=O)C2(CCN(Cc3ccc(CO)o3)CC2)N1CCc1ccccc1 14742613 NASKYSJPZAEFHE-UHFFFAOYSA-N 473.573 3.814 0 50 JHAA CN(C)c1nc2cc3c(cc2cc1CN(C[C@H]1CCCO1)C(=O)Cc1cccs1)OCO3 14956070 ZEFHUYZTYADYSM-GOSISDBHSA-N 453.564 3.841 0 50 JHAA CN1C(=O)C[C@@](CC(=O)N(CC2CC2)C[C@@H]2CCCO2)(c2ccc(-c3ccccc3)cc2)C1=O 14993793 ICNBDPGZBDYJIF-RBJSKKJNSA-N 460.574 3.788 0 50 JHAA CCOC(=O)c1sc(NC(=O)CCCN2C(=O)c3cccc4cccc(c34)C2=O)nc1C 17146176 FALSZNIOWLNIIB-UHFFFAOYSA-N 451.504 3.796 0 50 JHAA COc1cc(-c2nc(-c3cc(OC)c4c(c3)OCCO4)[nH]c2-c2oc(C)cc(=O)c2O)ccc1O 1857526624 PQXYPVHLJYWGLK-UHFFFAOYSA-N 478.457 3.872 0 50 JHAA O=C(N[C@@H]1CCN(c2ccccc2Cl)C1=O)C1CCN(c2ccc3cccc(O)c3n2)CC1 1857530804 ZQPLMPRIAZHHBC-LJQANCHMSA-N 464.953 3.732 0 50 JHAA C[C@H]1CN(C(=O)c2ccc3[nH]c(-c4ccc(Cl)cc4)nc3c2)CC[C@H]1N1CCN(C)CC1 2325851173 RCYATVPFCSSKSX-GAJHUEQPSA-N 452.002 3.981 0 50 JHAA CC(=O)Nc1sc2c(c1C(=O)O[C@H](Cc1ccc(C(F)(F)F)cc1)C(N)=O)CCCC2 2325874709 YAQBKVZOUGWYLF-OAHLLOKOSA-N 454.470 3.858 0 50 JHAA CCOC(=O)c1sc(NC(=O)Cn2nc(C(F)F)cc2C(F)F)c(C(=O)OC)c1C 650546 SBNIFALQAIWIPG-UHFFFAOYSA-N 451.398 3.730 0 50 JHAA CCOC(=O)c1ccc(NC(=O)Cn2cnc3sc(C(=O)Nc4ccccc4)c(C)c3c2=O)cc1 957778 MUIAFFGNNWLLBR-UHFFFAOYSA-N 490.541 3.834 0 50 JHAA COc1ccc(CC(=O)N[C@@H](C)c2nnc(SCC(=O)Nc3ccc(Cl)cc3C)n2C)cc1 2866998 FOSZFKNFDRXQIM-HNNXBMFYSA-N 488.013 3.936 0 50 JHAA CCOC(=O)C[C@H](NC(=O)CCCCCN1C(=O)c2ccccc2C1=O)c1ccc(OC)cc1 8856103 OSQXVZZYXOEEBG-QFIPXVFZSA-N 466.534 3.662 0 50 JHAA O=C(c1ccco1)N1CCN(C(=O)c2cnn3c2N[C@@H](c2ccccc2)C[C@H]3C(F)(F)F)CC1 9435258 VGEWDGZZJZULII-MJGOQNOKSA-N 473.455 3.735 0 50 JHAA CCOC(=O)N1CCN(C(=O)[C@@H]2CC23CCN(Cc2cc(CN4CCCCC4)cs2)CC3)CC1 11814710 UORHFUGSJPWOAM-QHCPKHFHSA-N 488.698 3.637 0 50 JHAA COc1ccc(C[C@]2(CCC(=O)N3CCN(c4ccccc4)C[C@@H]3C)CCC(=O)N2)c(F)c1 11840106 KVBUZENYGXGQAZ-AFMDSPMNSA-N 453.558 3.543 0 50 JHAA COc1cccc(C[C@H](C2CCN(C(=O)c3snnc3C)CC2)N(C)Cc2ccccn2)c1 11910817 ONHNENIIRKXHOU-HSZRJFAPSA-N 465.623 3.846 0 50 JHAA COc1ccccc1[C@]1(CC(=O)N2CCC[C@H]2c2nc3ccccc3s2)CC(=O)N(C)C1=O 12038420 OTJYXZFDGRYGHP-AVRWGWEMSA-N 463.559 3.685 0 50 JHAA CSc1ccc(CC(=O)N2CCC([C@]3(C)NC(=O)N(C4Cc5ccccc5C4)C3=O)CC2)cc1 12055666 AMFNBEOONVOUDN-MHZLTWQESA-N 477.630 3.668 0 50 JHAA CC(C)Cc1nc2cc(NS(=O)(=O)N(C)C)cc(C(=O)N3CCCC[C@H]3c3cccnc3)c2n1C 12246211 RJHWWVBCWOACOZ-QFIPXVFZSA-N 498.653 3.753 0 50 JHAA CC1CCN(C(=O)c2cn(C[C@H]3CCCO3)cc(C(=O)NC3CCCCCCC3)c2=O)CC1 12449980 WORXFTBPOYFMTB-OAQYLSRUSA-N 457.615 3.742 0 50 JHAA CCN1C(=O)N(Cc2cccc(OC)c2)C(=O)C12CCN(Cc1ccc3nsnc3c1)CC2 14536658 WJJQEXADACKXFG-UHFFFAOYSA-N 465.579 3.519 0 50 JHAA COc1cc(=O)n2c(c1C(=O)N[C@H](C)c1ccco1)CCN(Cc1cccc3cccnc13)CC2 14885255 KNIJFYPABGPELO-GOSISDBHSA-N 472.545 3.547 0 50 JHAA COC(=O)c1ccccc1NC(=O)CN(c1ccc(C)cc1C)S(=O)(=O)c1ccccc1 15768695 SLOZYMGJBDQHLH-UHFFFAOYSA-N 452.532 3.924 0 50 JHAA Cn1c(SCC(=O)NC[C@H]2CCCO2)nnc1-c1ccc(NC(=O)/C=C/c2ccccc2)cc1 16192646 SEQXKHBRBXINFO-ZGQNHIEXSA-N 477.590 3.521 0 50 JHAA COc1ccc(NC(=O)C2CCN(C(=O)c3ncn4c3CO[C@H](c3ccc(F)cc3)C4)CC2)cc1 169758822 DIUMDHXWVVMGJZ-QHCPKHFHSA-N 478.524 3.793 0 50 JHAA COc1cccc(CNC(=O)C2CCN(C(=O)c3ncn4c3CO[C@@H](c3ccc(C)cc3)C4)CC2)c1 169758915 KYANHAPCZSESLF-RUZDIDTESA-N 488.588 3.640 0 50 JHAA O=C(C[C@@H]1C(=O)N[C@@H]2CCCC[C@H]2N1C(=O)Nc1ccc(Cl)cc1)Nc1ccc2c(c1)OCO2 230024351 VXNZSQOJPTWNOM-GUDVDZBRSA-N 484.940 3.741 0 50 JHAA Cc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H]2C[C@@H]3[C@@H]3[C@@H](c4cccnc4)c4sc(=O)[nH]c4S[C@@H]23)cc1 245236515 TVTGEORQWNVVGJ-PDKYLHCFSA-N 475.595 3.818 0 50 JHAA COc1cc2c(cc1OC)CN(Cc1cc(=O)c(O)c(CN3CC[C@@H](c4ccccc4)C3)n1C)CC2 253413630 VGOSIXVUZHATTJ-JOCHJYFZSA-N 489.616 3.656 0 50 JHAA biogenic C[C@@]1(c2ccccc2)CC(=O)N(CCC(=O)N2CCC(c3noc4cc(F)ccc34)CC2)C1=O 888105512 GQLJZPYNNIWHQK-SANMLTNESA-N 463.509 3.780 0 50 JHAA Cc1noc2nc(-c3cccc(C(F)(F)F)c3)cc(C(=O)N3CC[C@@H](N4CCOC4=O)C3)c12 1875317693 IMYCCACCGQEMLM-OAHLLOKOSA-N 460.412 3.884 0 50 JHAA Nc1ncnc2sc3c(c12)CCN(C(=O)c1ccccc1OCC(=O)Nc1ccccc1F)C3 2325722052 PSVOLSQWTFVGBI-UHFFFAOYSA-N 477.521 3.629 0 50 JHAA COc1ccccc1N1CCN(C(=O)CN(c2ccccc2C)S(=O)(=O)c2ccc(C)cc2)CC1 655064 BGFASTGMYMIMIN-UHFFFAOYSA-N 493.629 3.856 0 50 JHAA COc1ccc(C)cc1S(=O)(=O)N(CC(=O)N1CCc2ccccc2C1)c1ccccc1 1079689 BAKOHUXILLXLDV-UHFFFAOYSA-N 450.560 3.784 0 50 JHAA O=C(Nc1ccc(F)cc1)c1ccccc1NC(=O)[C@H]1CCCN1S(=O)(=O)c1ccccc1 1106039 ZAWPCRUNVKJDNX-JOCHJYFZSA-N 467.522 3.870 0 50 JHAA CCOC(=O)c1c(NC(=O)[C@@H]2CC(c3cccc(Br)c3)=NO2)sc(C(=O)OC)c1C 1126324 ANWZIMOIPBWZKY-AWEZNQCLSA-N 495.351 3.914 0 50 JHAA COC(=O)CN1C(=O)S/C(=C/c2cc(Cl)c(OCc3ccc(C(=O)O)cc3)c(OC)c2)C1=O 2814566 AGFOUNCCDNEZOU-RQZCQDPDSA-N 491.905 3.835 0 50 JHAA Cc1ccc(NC(=O)C[C@@H]2C(=O)N(Cc3ccccc3)C(=S)N2NC(=O)c2ccccc2)c(C)c1 8687393 OQJHODCBOFNAEM-HSZRJFAPSA-N 486.597 3.975 0 50 JHAA COc1ccc(-c2c(C)nn3c(N4CCN(c5nc(C)cc(C)n5)CC4)cc(C)nc23)cc1OC 9435384 XULKUKXPXQOKFQ-UHFFFAOYSA-N 473.581 3.764 0 50 JHAA CC[C@H]1CCCCN1C(=O)c1cn(Cc2cccc(OC)c2)cc(C(=O)NCc2ccco2)c1=O 11909047 OVUDDWGNJHUQEC-FQEVSTJZSA-N 477.561 3.833 0 50 JHAA COc1ccc(/C=C/C(=O)N2CCc3c(cnc(C)c3CNC(=O)c3ccsc3)C2)cc1OC 11995304 GLCHWCBVVHQASQ-FNORWQNLSA-N 477.586 3.997 0 50 JHAA CO[C@H]1[C@H](NC(=O)c2ccccn2)c2ccccc2C12CCN(C(=O)CCc1c(C)noc1C)CC2 14995708 OETQKUIGNPSURZ-FTJBHMTQSA-N 488.588 3.679 0 50 JHAA O=C(NCCc1cccs1)c1cnn(-c2nccc(-c3ccc4c(c3)OCO4)n2)c1C1CC1 15005152 XTOIFNWIYAKBTE-UHFFFAOYSA-N 459.531 3.969 0 50 JHAA COc1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)cc1OC 15589102 GIMOYRPLILFYMS-UHFFFAOYSA-N 454.548 3.896 0 50 JHAA COC(=O)c1cc(C2CC2)nc2c1c(=O)n(Cc1cc(C)ccc1C)c(=O)n2-c1ccccc1OC 20357148 HJGSVCNXJXERAK-UHFFFAOYSA-N 485.540 3.885 0 50 JHAA O=S(=O)(c1cc(Cl)c(Cl)cc1Cl)N1CCN(Cc2ccc3c(c2)OCO3)CC1 20493975 NGTNPKGUANMPDR-UHFFFAOYSA-N 463.770 3.882 0 50 JHAA CC[C@H](C)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N1[C@H](C(=O)O)COC1(C)C 71788175 KTHJSWOIIDYVSO-GMWOSMDTSA-N 480.561 3.988 0 50 JHAA in-vitro COc1ccc(CNC(=O)C2CCN(C(=O)c3ncn4c3CO[C@H](c3ccc(C)cc3)C4)CC2)cc1 169758918 PHGPWQYYBWTSOW-VWLOTQADSA-N 488.588 3.640 0 50 JHAA COc1ccc2c(c1OC)C(=O)N1c3ccccc3C(=O)N(CC(=O)Nc3ccc4nc(C)[nH]c4c3)[C@@H]21 217788263 KTOJQBPMFODGGT-RUZDIDTESA-N 497.511 3.642 0 50 JHAA biogenic O=C(C[C@@H]1C(=O)N[C@@H]2CCCC[C@H]2N1C(=O)c1ccccc1)Nc1cccc(C(F)(F)F)c1 238997199 AAKCLBZENKANBZ-VAMGGRTRSA-N 459.468 3.986 0 50 JHAA Cc1ccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@H]5[C@H]6C=C[C@H]([C@H]5C4=O)[C@@H]4C[C@@H]64)cc3)CC2=O)cc1 239038481 DGSYRDIHAYXHAQ-VELGQICDSA-N 482.536 3.511 0 50 JHAA CCN1CCC(N(C)C(=O)[C@@H]2C[C@H]3CCCC[C@H]3N2S(=O)(=O)c2c(C)cc(OC)cc2C)CC1 241515620 OGODXZJNAPQEJJ-HUVFLSCGSA-N 491.698 3.577 0 50 JHAA CCOC(=O)c1ccc(N2C(=O)[C@@H]3[C@H]4C[C@@H]([C@@H]5ON=C(c6ccccc6Cl)[C@H]54)[C@H]3C2=O)cc1 248341438 YYTNGXMDWTUKSB-POQOAFDUSA-N 464.905 3.691 0 50 JHAA Cc1c(Cl)ccc2c1NC(=O)[C@@]21[C@@H]2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@H]2[C@H]2CCCN21 253389832 OIRQYYWGWGDPGU-YDSTWLSQSA-N 456.329 3.733 0 50 JHAA C[C@]1(c2ccc3ccccc3c2)NC(=O)N(CC(=O)Nc2ccc(-c3nnc4n3CCCC4)cc2)C1=O 731336302 XGYYVLAVSURBON-MUUNZHRXSA-N 494.555 3.840 0 50 JHAA O=C(c1cc(-c2ccccc2)nc2c1cnn2Cc1ccc(Cl)cc1)N1CCN(c2nc[nH]n2)CC1 1875326086 ZNWAQPGJZKATSN-UHFFFAOYSA-N 498.978 3.881 0 50 JHAA C[C@@H](NC(=O)c1ccccc1NC(=O)c1ccccc1N(C)S(C)(=O)=O)c1ccccc1 682122 IOFFHYXXICEZMT-QGZVFWFLSA-N 451.548 3.826 0 50 JHAA Cc1c2c(=O)n(-c3ccccc3)n(Cc3ccc(Cl)cc3)c2cc(=O)n1CCc1c[nH]cn1 9972286 RQLIJUQDJIWPSW-UHFFFAOYSA-N 459.937 3.930 0 50 JHAA CC[C@@H]1CCCCN1C(=O)C[C@]1(c2ccccc2)CC(=O)N(Cc2ccc3c(c2)OCO3)C1=O 11868828 TXJBSRORARIZJL-JIPXPUAJSA-N 462.546 3.793 0 50 JHAA Cc1c(C(=O)N2CCC(c3ccccc3)CC2)sc2ncnc(NC[C@@H]3CCS(=O)(=O)C3)c12 12031774 SCJDGKQGTIOZRN-KRWDZBQOSA-N 484.647 3.866 0 50 JHAA CN1CCCN(C(=O)c2nc3sccn3c2CN2CCC(Cc3ccccc3)CC2)CC1 12306198 GMJUQNMCMMQHDG-UHFFFAOYSA-N 451.640 3.628 0 50 JHAA Cc1cc(Cl)ccc1O[C@@H](C)C(=O)N1CCC2(CC1)C[C@H]2C(=O)NCCc1ccccn1 14882477 ACYQWJBDHQUDJP-RXVVDRJESA-N 455.986 3.798 0 50 JHAA COc1ccc(/C=C/C(=O)NC[C@H]2Cc3cccc(-c4ccc(S(C)(=O)=O)cc4)c3O2)cc1 14988120 ZMCKCEPFMHTUSN-URWPNFCTSA-N 463.555 3.899 0 50 JHAA COc1ccccc1-c1ccc(C(=O)N2CCC[C@H](O)C2)c(N2CCN(c3ccccc3F)CC2)n1 14994021 GTJJUSLKCWRWHL-FQEVSTJZSA-N 490.579 3.820 0 50 JHAA CCC(=O)N[C@@H]1c2ccccc2C2(CCN(C(=O)c3cc(CC)on3)CC2)[C@H]1OCc1cccnc1 15003879 NBTBUTBXIMHBPV-FTJBHMTQSA-N 488.588 3.972 0 50 JHAA CN(C)S(=O)(=O)c1cccc(-c2nnc([C@]3(C)CCCCN3C(=O)OC(C)(C)C)o2)c1 170618885 VEZLVDDMEBIQDN-NRFANRHFSA-N 450.561 3.623 0 50 JHAA CN(C)CCCN1C(=O)N[C@](Cc2ccc(F)cc2)(C2CCN(C(=O)CC3=CCCCC3)CC2)C1=O 299759596 NKJKPKHMDAONDY-MUUNZHRXSA-N 498.643 3.740 0 50 JHAA O=C(Nc1ccc(-n2cnc3ccccc32)cc1)[C@H]1CCN(c2ccc3c(c2)OCCO3)C1=O 499742137 KZMITUFNMHJUJY-HXUWFJFHSA-N 454.486 3.788 0 50 JHAA CC(C)(C)OC(=O)N1CCC=C(C(=O)N[C@H]2CCN(c3ccc(Cl)cc3F)C2=O)CC1 1170838468 XOVCAYNIAVUTTE-KRWDZBQOSA-N 451.926 3.658 0 50 JHAA O=C(O)c1ccc(S(=O)(=O)N2CCCOc3cccc(c3)CC[C@@H]3CCCCN3CC2)cc1 1857703217 MXPMADCPTHIJRY-QFIPXVFZSA-N 472.607 3.645 0 50 JHAA Cc1c(C(=O)NCc2csc(NC(=O)OC(C)(C)C)n2)nnn1-c1ccc2ncccc2c1 1875352602 MUHFXLRETBIKPK-UHFFFAOYSA-N 465.539 3.857 0 50 JHAA COC(=O)C1(CCS(=O)(=O)NC2(Cc3ccc(Cl)cc3Cl)CCC2)CCOCC1 2325820272 LDOPGYLAIZDPBP-UHFFFAOYSA-N 464.411 3.738 0 50 JHAA COc1ccc(NC(=O)CN(c2cc(OC)ccc2OC)S(=O)(=O)c2ccccc2)c(OC)c1 647778 YHIVQFHWWIHVEN-UHFFFAOYSA-N 486.546 3.555 0 50 JHAA O=C(Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)c(Cl)c1)c1ccc2c(c1)OCCO2 1067144 FZKMWRMPMGCKPD-UHFFFAOYSA-N 467.909 3.919 0 50 JHAA Cc1c(Cl)c(C(F)(F)F)nn1CC(=O)Nn1c(C)nc2sc3c(c2c1=O)CCCC3 2780686 IUDHZQXEHMOMRF-UHFFFAOYSA-N 459.881 3.593 0 50 JHAA COc1ccc(F)cc1S(=O)(=O)NCCc1sc2nc(-c3ccc(F)cc3)nn2c1C 8601694 FPZIQVORYZVSDM-UHFFFAOYSA-N 464.519 3.574 0 50 JHAA COc1ccc(S(=O)(=O)N2CCCCCC2)cc1N(C)S(=O)(=O)c1ccc(Cl)cc1 8682803 VDOIXPOUDOFLHO-UHFFFAOYSA-N 473.016 3.738 0 50 JHAA CCOC(=O)c1cccc(NC(=O)CSc2nnc(CCCc3ccc(OC)cc3)n2C)c1 9305364 VOJMZKADINHVON-UHFFFAOYSA-N 468.579 3.907 0 50 JHAA COc1ccc2nc(CCNC(=O)CC[C@@]3(Cc4ccc(Cl)cc4)CCC(=O)N3)[nH]c2c1 11784546 GKYJTIJGUMIJJN-DEOSSOPVSA-N 454.958 3.555 0 50 JHAA Cc1ccccc1[C@@]1(CC(=O)N2CCC([C@H](O)c3ccccc3)CC2)CC(=O)N(C2CC2)C1=O 11881905 FQQWJYAIKJLIDG-IXCJQBJRSA-N 460.574 3.516 0 50 JHAA Cc1ccc(C(=O)N2CCC([C@@]3(c4ccccn4)NC(=O)N(CCc4cccs4)C3=O)CC2)cc1 11913105 PJQHGVGIFTVNCD-MHZLTWQESA-N 488.613 3.994 0 50 JHAA COc1cccc(C[C@@H](C2CCN(C(=O)c3ccccc3)CC2)N(C)C(=O)c2ccn(C)n2)c1 12035267 BDBFXDPKUXPBSD-VWLOTQADSA-N 460.578 3.664 0 50 JHAA CCN1CCC[C@@H]1CNC(=O)c1ccc(-c2ccc(SC)cc2)nc1N1CCC(O)CC1 12127369 WRHLHCUQGXKNFB-LJQANCHMSA-N 454.640 3.646 0 50 JHAA CN(CCc1ccccn1)C(=O)c1cn(C[C@@H]2CCCO2)cc(C(=O)NC2CCCCCCC2)c1=O 12149775 OMBJXIYLTKQTJD-QHCPKHFHSA-N 494.636 3.580 0 50 JHAA Cc1occc1C(=O)N(C)[C@H](Cc1ccccc1F)C1CCN(C(=O)c2ccnn2C)CC1 12205753 KSSGBPILBBNRSM-HSZRJFAPSA-N 452.530 3.696 0 50 JHAA CN(Cc1cccc(OC2CCN(C(=O)c3ccc(-n4ccnc4)cc3)CC2)c1)Cc1cnccn1 12242534 BAEFRNTWFXUAMM-UHFFFAOYSA-N 482.588 3.978 0 50 JHAA CN(Cc1cscn1)C(=O)c1nn(Cc2ccccc2)c2c1CN(Cc1nccs1)CC2 14540918 FXFRZCXBCIFTGQ-UHFFFAOYSA-N 464.620 3.675 0 50 JHAA CCN1CCC[C@@H]1CNC(=O)c1nn(CCOC)c2c1CN(Cc1cc3ccccc3s1)CC2 14541480 YZNOOJPTSGPTJA-HXUWFJFHSA-N 481.666 3.517 0 50 JHAA CCNC(=O)c1cn(Cc2ccccc2)cc(C(=O)NCC2(c3ccccc3)CCCC2)c1=O 14978725 QBBURKMFKLSBHJ-UHFFFAOYSA-N 457.574 3.888 0 50 JHAA COCCCN1C(=O)C[C@@](CC(=O)NCc2csc(-c3ccccc3)n2)(c2ccccc2C)C1=O 14982177 HWKSZFLFUUMBAH-MHZLTWQESA-N 491.613 3.858 0 50 JHAA Cn1cc(CCN[C@H]2CCc3c(sc4ncn(CCc5cccc(Cl)c5)c(=O)c34)C2)cn1 14999327 YDMITIPNKNYPJM-IBGZPJMESA-N 468.026 3.777 0 50 JHAA COC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)OCc1ccccc1 19891975 MAQZEXAYKQZIDQ-DHIUTWEWSA-N 465.550 3.709 0 50 JHAA COC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](Cc1ccccc1)NC(=O)OCc1ccccc1 19892200 RLSKNEUEELKZBP-CLJLJLNGSA-N 499.567 3.906 0 50 JHAA COc1cc(OC)c(NC(=O)CN2C(=O)N[C@H](c3ccc(Cl)cc3)C3=C2COC3=O)cc1Cl 169759017 BOAYRQLWXQXDLM-HXUWFJFHSA-N 492.315 3.527 0 50 JHAA Ic1ccc([Si](c2ccccc2)(c2ccccc2)c2ccccc2)cc1 200047577 GIMSDWYUZPAZMQ-UHFFFAOYSA-N 462.406 3.669 0 50 JHAA O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1c1ccc(-c2ccc(N3C(=O)[C@@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)cc2)cc1 238997410 AFXJSRMXIYMRBN-GWQYXPBRSA-N 476.532 3.977 0 50 JHAA CCOc1cc([C@@H]2[C@H](C(=O)OC(C)(C)C)C(=O)C[C@](C)(O)[C@@H]2C(=O)OC(C)(C)C)ccc1O 239402560 QUIVIEMPYZHWBY-PUFAWVJESA-N 464.555 3.514 0 50 JHAA CCOC(=O)Nc1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccc(C)c(C)c3)CC2)cc1 916068529 SQSSVELZXVGDMY-UHFFFAOYSA-N 459.568 3.911 0 50 JHAA C[C@](NC(=O)c1ccc(C(=O)OCc2ccccc2)[nH]1)(C(N)=O)c1cccc(C(F)(F)F)c1 1294110880 MERBNUOZUSVCAP-JOCHJYFZSA-N 459.424 3.521 0 50 JHAA O=C(CN(C(=O)[C@H]1CCCN(c2ncccc2C(F)(F)F)C1)C1CCCC1)N1CCCC1 1875268266 SHXCAKQUPGIVCS-KRWDZBQOSA-N 452.521 3.710 0 50 JHAA CN(C)C(=O)c1ccc(NC(=O)Cc2noc(-c3cccnc3Nc3ccccc3F)n2)cc1 1875318871 XQHZPTRKFYTDSS-UHFFFAOYSA-N 460.469 3.897 0 50 JHAA Cc1nn(-c2ccccn2)c2nc(C3CC3)cc(C(=O)NCC[C@](O)(c3ncco3)C(F)(F)F)c12 1875333177 GPLMFOKTTYFOOH-QFIPXVFZSA-N 486.454 3.559 0 50 JHAA COc1c(F)cccc1C(=O)N1CCCC[C@@H]1Cc1cn([C@@H](Cc2ccccc2)C(=O)O)nn1 1875356322 TZKUEYJVNOHYBN-KNQAVFIVSA-N 466.513 3.532 0 50 JHAA Cc1ccc([C@@H]2NC(=O)N[C@@](O)(C(F)(F)F)[C@H]2C(=O)c2ccc(Br)cc2)cc1 1182193 NIODRQCZEOICID-VKJFTORMSA-N 457.246 3.861 0 50 JHAA COC(=O)c1ccccc1NC(=O)CN(c1cc(C)ccc1OC)S(=O)(=O)c1ccccc1 1219439 ZFEOHGZXMHQNKU-UHFFFAOYSA-N 468.531 3.624 0 50 JHAA COC(=O)c1ccccc1NC(=O)[C@@H]1CCCN(S(=O)(=O)c2cc(Cl)ccc2Cl)C1 2884104 QXODSRPWOMQTLC-CYBMUJFWSA-N 471.362 3.819 0 50 JHAA C[C@@H]1Cc2cc(S(=O)(=O)CCC(=O)Nc3ccc(Cl)cc3F)ccc2N1C(=O)C1CC1 8592642 FEQFXEAPZONSKQ-CYBMUJFWSA-N 464.946 3.969 0 50 JHAA COc1ccccc1C(=O)N[C@@H]1c2ccccc2C2(CCN(Cc3cc(CC(C)C)[nH]n3)CC2)[C@H]1O 11789558 BAEIGLFVSQOMDG-SXOMAYOGSA-N 488.632 3.996 0 50 JHAA CCOC(=O)[C@]1(Cc2ccc(F)cc2F)CCCN(C(=O)c2scc3c2OCCO3)C1 11815749 SIVXDMKMXSGABY-QFIPXVFZSA-N 451.491 3.826 0 50 JHAA CCC[C@]1(C2CCN(C(=O)c3cc4ccccc4o3)CC2)NC(=O)N(CC[C@H]2CCCN2C)C1=O 11967145 QKUXFFRHAFBHTJ-JIPXPUAJSA-N 480.609 3.860 0 50 JHAA CNC(=O)c1cn(CCC(C)C)cc(C(=O)N2CC[C@@](O)(c3ccccc3)[C@H]3CCCC[C@@H]32)c1=O 12244746 ZFYYWWADKAEMFZ-IBGGVINMSA-N 479.621 3.547 0 50 JHAA CN(C)S(=O)(=O)c1cc(NCc2ccsc2)cc(C(=O)Nc2ccc3cn[nH]c3c2)c1 14747700 CSKZNOHRVUKCBT-UHFFFAOYSA-N 455.565 3.739 0 50 JHAA COCCSc1ncc(-c2cccc(OC)c2)c([C@H]2CCCN(C(=O)c3cc[n+]([O-])cc3)C2)n1 14991706 HBTLXTTWGJSEJM-FQEVSTJZSA-N 480.590 3.544 0 50 JHAA CS(=O)(=O)N(CC(=O)NCCSCc1cccc(Cl)c1)c1ccccc1Br 19809010 GJPZBOJQDVVLAV-UHFFFAOYSA-N 491.860 3.918 0 50 JHAA Cn1cc(Cn2cnc3sc4c(c3c2=O)CC[C@H](NCc2cccc(OC(F)(F)F)c2)C4)cn1 20777128 AHRBHPHUTQTIIP-INIZCTEOSA-N 489.523 3.786 0 50 JHAA CC1CCN(S(=O)(=O)c2ccc(Cl)c(C(=O)Nc3ccc(N4CCN(C)CC4)cc3)c2)CC1 67602085 IESHDJKUXNNYMQ-UHFFFAOYSA-N 491.057 3.765 0 50 JHAA CC(C)OC(=O)c1ccc(NC(=O)[C@H](Cc2ccccc2)N2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)cc1 101956458 DNIALPQMOMJZMM-HRKPPWRHSA-N 474.557 3.833 0 50 JHAA O=S1(=O)CC[C@H](N(C[C@H]2CCCO2)S(=O)(=O)c2ccc(C34CC5CC(CC(C5)C3)C4)cc2)C1 247335327 QJXFCJQKDIQKGJ-GINCHNKNSA-N 493.691 3.511 0 50 JHAA Cc1c(C)[n+]([O-])c([C@@H](C2=Cc3ccccc3OC2)C2C(=O)OC(C)(C)OC2=O)n1Cc1ccccc1 263587615 IYXANCNELVRMFF-QHCPKHFHSA-N 488.540 3.799 0 50 JHAA COc1ccc2cc1OCCCCN(C(=O)CN1CCOC1=O)CCc1c([nH]c3ccccc13)C2 1857700780 HMZLXKSNROTNJI-UHFFFAOYSA-N 477.561 3.763 0 50 JHAA C[C@H](N[C@H](c1cc(F)cc(Br)c1)C1CC1)C(=O)N1CCN(c2ccccn2)CC1 2325827315 BUKIIQDQYRTAIN-BTYIYWSLSA-N 461.379 3.761 0 50 JHAA COc1ccc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3ccc(OC)c(C)c3)cc2)c(OC)c1 1145798 UVSNZLHMYOXJMY-UHFFFAOYSA-N 492.575 3.622 0 50 JHAA CC[C@@H](C(=O)NCc1ccc(OC)c(OC)c1)n1nc(C)c2c(C)n(-c3ccc(C)cc3)nc2c1=O 8593472 WTJGDEQQBZSPNI-NRFANRHFSA-N 489.576 3.792 0 50 JHAA COc1ccc(OC)c(NC(=O)CSc2nnc(NC(=O)/C=C/c3ccccc3)s2)c1 9331244 UBQCBOKYGQPQBP-DHZHZOJOSA-N 456.549 3.938 0 50 JHAA Cc1ccccc1[C@@]1(CC(=O)N(C)[C@@H](C)c2nccs2)CC(=O)N(Cc2cccnc2)C1=O 11785908 FMPUQAKSGHKJSZ-AVRWGWEMSA-N 462.575 3.653 0 50 JHAA CCCC(=O)N1CCc2c(sc(S(=O)(=O)Nc3cc(C)cc(C)c3)c2C(=O)OC)C1 12151570 HDQKIMJSDHKAHZ-UHFFFAOYSA-N 450.582 3.637 0 50 JHAA COc1cc(C[C@@H](C)N2CCC([C@]3(C)NC(=O)N(Cc4ccc(F)cc4)C3=O)CC2)ccc1O 12191634 AMIKSVWVBCTJGE-QUGAMOGWSA-N 469.557 3.694 0 50 JHAA COC(=O)CNC(=O)c1cc(NCc2ccc(Cl)cc2)cc(S(=O)(=O)Nc2ccccc2)c1 14741730 ZJYICQAHCNZYBB-UHFFFAOYSA-N 487.965 3.656 0 50 JHAA CCCn1nc(C(=O)N2CCSCC2)c2c1CC[C@@H](NCC1(c3ccccc3)CCOCC1)C2 14742630 JHDNEYYWLHPYFA-JOCHJYFZSA-N 482.694 3.677 0 50 JHAA CCC[C@]1(C2CCN(C(=O)c3cccc4ccccc34)CC2)NC(=O)N(C[C@H]2CCCO2)C1=O 14878996 YIHVJTVBFBEZHO-JIPXPUAJSA-N 463.578 3.962 0 50 JHAA Cc1ccc(OCc2c(C(=O)N(C)Cc3ccsc3)c(=O)cc(C)n2CCN2CCOCC2)cc1 14965341 DHZCJVMWUIZDGI-UHFFFAOYSA-N 495.645 3.710 0 50 JHAA COc1cc(CN2CCN(c3cccc4c3C(=O)N(Cc3ccsc3)C4=O)CC2)cc(OC)c1O 14979061 AQTBZMKBCGIONP-UHFFFAOYSA-N 493.585 3.589 0 50 JHAA CCC[C@]1(C2CCN(C(=O)CC3=CCCCC3)CC2)NC(=O)N(CC[C@H]2CCCN2C)C1=O 14987895 YTFCDJFZKCAWPL-ATIYNZHBSA-N 458.647 3.691 0 50 JHAA O=C(NCCc1ccccc1)[C@H]1CC12CCN(S(=O)(=O)c1ccccc1C(F)(F)F)CC2 15070802 PICJGICUFKCQNF-LJQANCHMSA-N 466.525 3.855 0 50 JHAA Cc1nc(N2CCC(NC[C@H]3C[C@H]4C=C[C@H]3C43CC3)CC2)nc2cc(S(C)(=O)=O)ccc12 104329422 WKYXGPBVYKMLOS-JBYIUTFZSA-N 452.624 3.502 0 50 JHAA Cc1cc(=O)oc2c3c(cc(OCC(=O)NC[C@H]4CC[C@H](C(=O)O)CC4)c12)OC(C)(C)CC3 252694592 MYFWYMUMGWMICB-WKILWMFISA-N 457.523 3.591 0 50 JHAA biogenic COc1ccc([C@H](CC(=O)Nc2cc(OC)c(OC)c(OC)c2)c2c(O)cc(C)oc2=O)cc1O 253471614 VYWYLCOXWUBTCX-INIZCTEOSA-N 485.489 3.555 0 50 JHAA CCC(=O)N[C@@H]1c2ccccc2C2(CCN(Cc3nc4ccccc4n3C)CC2)[C@H]1OCCOC 299764162 XEBJDQDXBDXAAV-SXOMAYOGSA-N 476.621 3.720 0 50 JHAA CCOC(=O)CC[C@]12CCC(=O)N1c1cc(F)c(F)cc1-c1nc(=O)c(-c3ccc(F)cc3)nn12 408525769 CUTRWQZONIHRPY-XMMPIXPASA-N 484.434 3.526 0 50 JHAA CSCC[C@H](C(=O)NCc1nc(-c2ccccc2F)cs1)N1C(=O)c2ccccc2C1=O 1875347558 PRZVPSXJJQZLLX-LJQANCHMSA-N 469.563 3.983 0 50 JHAA COc1ccc(C)cc1Cc1nc(-c2ccc(N(C)C)c(F)c2)nn1[C@H]1CCCS(=O)(=O)C1 1875348332 NNOAKRXJDMYUEV-IBGZPJMESA-N 472.586 3.808 0 50 JHAA COc1cc(C(=O)Nc2sc3c(c2C(=O)N2CCOCC2)CC[C@H](C)C3)cc(OC)c1OC 955197 LGRYTKLPEXDQLF-AWEZNQCLSA-N 474.579 3.623 0 50 JHAA COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2F)c2ccc(C)cc2)cc1OC 1174542 QWPMNEKUOJOBQI-UHFFFAOYSA-N 458.511 3.985 0 50 JHAA CCOC(=O)[C@@H]1C(=O)C[C@](C)(O)[C@@H](C(=O)OCC)[C@@H]1c1cn(Cc2ccccc2)c2ccccc12 8695418 LTAHXIJYWLUUQV-NXNJFABFSA-N 477.557 3.856 0 50 JHAA COC(=O)C1=C(C)N=c2s/c(=C/c3cccs3)c(=O)n2[C@@H]1c1ccc(C(C)(C)C)cc1 9044195 INFNTMFHDIGASB-ITICKHJUSA-N 452.601 3.767 0 50 JHAA CCN1CCC[C@@H](CN(C)C(=O)c2cc(NC(=O)COC)cc3nc(-c4cccnc4)n(CC)c23)C1 11784737 WAUFQMLIQYEKHK-IBGZPJMESA-N 492.624 3.507 0 50 JHAA COc1ccc(C[C@]2(CCC(=O)N3CCC[C@@H](C(=O)Cc4ccccc4)C3)CCC(=O)N2)cc1 12510539 WJCBXGCIDHCSSG-QDPGVEIFSA-N 462.590 3.717 0 50 JHAA CCOC(=O)N1CCN(C(=O)c2nn3c(C(F)(F)F)cc(-c4ccccc4)nc3c2Cl)CC1 12845499 CJDVIJFEMCKAAH-UHFFFAOYSA-N 481.862 3.983 0 50 JHAA Cc1nc(C(=O)N2CC(=O)N(CCc3ccccc3)C[C@@H](OCc3cccc(F)c3)C2)cs1 14543430 YOOXHYOJFRINTJ-JOCHJYFZSA-N 467.566 3.703 0 50 JHAA CCn1nc(C(=O)N2CCSCC2)c2c1CC[C@@H](NCCc1c(C)[nH]c3c(F)cc(F)cc13)C2 14753317 PEEDBVQXVQJWMH-QGZVFWFLSA-N 487.620 3.850 0 50 JHAA NC(=O)c1nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c(N)c1[S@](=O)C(F)(F)F 34036564 OPPWTDFHAFPGOT-HHHXNRCGSA-N 455.167 3.506 0 50 JHAA in-vitro O=C(NCc1ccc(F)cc1F)C1CCN(C(=O)c2ncn3c2CO[C@@H](c2ccccc2)C3)CC1 169758701 FBUFWLOYUGRSOP-HSZRJFAPSA-N 480.515 3.601 0 50 JHAA COc1cc(OC)cc(C2=NN(C(=O)CCCC(=O)O)[C@@H](c3cc(OC)ccc3OC)C2)c1 170615632 XOSOGDPGEVOHCR-OAQYLSRUSA-N 456.495 3.654 0 50 JHAA COc1ccc2c(C)nc(N3CCC(C(=O)N[C@H](C)C45C[C@H]6C[C@@H](CC(O)(C6)C4)C5)CC3)nc2c1 216222119 HBYSFKBCHZLCKU-ALVQTFMNSA-N 478.637 3.999 0 50 JHAA Cc1ccc(NC(=O)c2ccnc(C(F)(F)F)c2)cc1-c1cc(N2CCOCC2)c(=O)n(C)c1 225998247 CYQSREZKCOHNRE-UHFFFAOYSA-N 472.467 3.863 0 50 JHAA COC(=O)c1cn(C[C@H](c2ccc3c(c2)OCO3)c2c[nH]c3ccccc23)cc2c(=O)[nH]nc1-2 263587685 JZFHIWYKFYEABV-QGZVFWFLSA-N 456.458 3.505 0 50 JHAA Cc1nonc1CN(C)Cc1cc(-c2ccc(F)cc2)ccc1OCC(=O)N1CCCC[C@H]1CO 299759892 OPYCUZFEIKOPGE-QHCPKHFHSA-N 482.556 3.568 0 50 JHAA CN(Cc1csc(-c2cccs2)n1)C(=O)C[C@]1(c2ccccc2F)CC(=O)N(C)C1=O 299765396 GFSSZINGKVZCRR-JOCHJYFZSA-N 457.552 3.686 0 50 JHAA CCc1nc2cc(C(=O)NCc3cn4ccccc4n3)cc(NC(=O)c3ccccc3OC)c2n1C 299772228 SPGCPIKHMZRHOE-UHFFFAOYSA-N 482.544 3.974 0 50 JHAA COc1ccc(C(=O)NCCc2nnc(SC[C@H]3CCCO3)n2-c2ccccc2F)cc1 299792479 FQDXCIUFUZUXIG-GOSISDBHSA-N 456.543 3.659 0 50 JHAA OCc1cccc(Cn2c(-c3nnc(O)c4ccccc34)nnc2N2CCc3ccccc32)c1 2325812367 YJAVMUPDPIKIFV-UHFFFAOYSA-N 450.502 3.829 0 50 JHAA O=C(C[C@H]1Sc2ccc(C(F)(F)F)cc2NC1=O)Nc1ccc(N2CCOCC2)cc1 833995 LXRKMDWGMOBKIV-GOSISDBHSA-N 451.470 3.984 0 50 JHAA Cc1cc(NS(=O)(=O)c2ccc(NC(=O)COc3cccc(Br)c3)cc2)nc(C)n1 943980 MOHNLYMZVUJCFL-UHFFFAOYSA-N 491.367 3.674 0 50 JHAA COC(=O)c1ccccc1NC(=O)CSc1nnc([C@H](NC(=O)c2cccc(C)c2)C(C)C)n1C 1122763 MILUCJBHZVIYNW-OAQYLSRUSA-N 495.605 3.768 0 50 JHAA COc1ccc(N(CC(=O)NCCSCc2ccccc2Cl)S(C)(=O)=O)cc1Cl 2982183 UPIMCBNMHHKOQB-UHFFFAOYSA-N 477.435 3.818 0 50 JHAA Cc1c(NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCCC3)c2)c(=O)n(-c2ccccc2)n1C 10381783 XKRZPQYEILEJCY-UHFFFAOYSA-N 488.997 3.565 0 50 JHAA Cc1ccccc1[C@@]1(CC(=O)N(CC2CCC2)C[C@@H]2CCCO2)CC(=O)N(Cc2cccnc2)C1=O 11912439 YUYNAZKVDRBUCH-PWUYWRBVSA-N 489.616 3.785 0 50 JHAA Cc1occc1C(=O)N(C)[C@@H](Cc1ccccc1F)C1CCN(C(=O)c2csnn2)CC1 12054297 LLQHPZLOYREHOD-NRFANRHFSA-N 456.543 3.814 0 50 JHAA CCn1c(C(=O)OC)c(NC(=O)[C@@H]2CCOC2)c2cc(NCc3ccc(OC)c(C)c3)cnc21 14530813 LLMVLZXYKXFOHK-QGZVFWFLSA-N 466.538 3.747 0 50 JHAA COC(=O)c1c(S(=O)(=O)Nc2ccc(F)c(F)c2)sc2c1CCN(C(=O)/C=C/C(C)C)C2 14878883 GTOYPGKCBDZTSO-QPJJXVBHSA-N 484.546 3.711 0 50 JHAA CN(C)CCCN1C(=O)N[C@@](Cc2ccc(F)cc2)(C2CCN(C[C@@H]3CC=CCC3)CC2)C1=O 14881037 KLCRAOSWHXLPOJ-AMGIVPHBSA-N 470.633 3.679 0 50 JHAA COC(=O)CC[C@H]1CN(Cc2cccc(OCc3ccccc3)c2)CC[C@H]1N1CCOCC1 14995296 NWJCMBAZIWWDAF-AZGAKELHSA-N 452.595 3.742 0 50 JHAA Cc1nn(C)c(C)c1S(=O)(=O)NCc1nc(NCCCc2ccccc2)c2ccccc2n1 15008198 VIPDREOGGAKKQA-UHFFFAOYSA-N 464.595 3.503 0 50 JHAA COC(=O)c1c(NC(=S)N2CCN(C/C=C/c3ccccc3)CC2)sc(C(=O)N(C)C)c1C 16346801 PNIJYFOSFQWDHB-DHZHZOJOSA-N 486.663 3.573 0 50 JHAA CCN1CCN(C2CCN([C@@H]3CCC(=O)N(Cc4cccc(C(F)(F)F)c4)CC3)CC2)CC1 23358448 KIPNCCQWOAEPLL-JOCHJYFZSA-N 466.592 3.688 0 50 JHAA COc1ccc([C@H](CC(=O)NCc2ccc3c(c2)OCO3)c2c(O)c3ccccc3oc2=O)cc1O 253471172 NILGZPYBEPMKHH-SFHVURJKSA-N 489.480 3.780 0 50 JHAA COc1ccc(-c2nc(C(=O)Nc3cccc(Cn4nc5ccccn5c4=O)c3)cs2)cc1 480514773 PPQDEKZTMWUTKF-UHFFFAOYSA-N 457.515 3.929 0 50 JHAA Cc1nc[nH]c1CN1CC[C@@]23C(=O)N(Cc4cn(nn4)CCCOc4cccc(c4)[C@H]12)c1ccccc13 952857134 KVVAGIPAHFPMLN-XCZPVHLTSA-N 495.587 3.524 0 50 JHAA CC(C)CC[C@@]1(C2CCN(C(=O)[C@H]3C[C@H]4C=C[C@@H]3C4)CC2)NC(=O)N(Cc2ccccn2)C1=O 1565510629 NJMFJQJKQPNFPG-JZXDGVAZSA-N 464.610 3.759 0 50 JHAA Cc1ccc(N2CCNC2=O)cc1NC(=O)NCC[C@H]1CN(c2ncnc3n[nH]cc23)c2ccccc21 1875288282 VQQHFMLCILGPSW-KRWDZBQOSA-N 497.563 3.638 0 50 JHAA O=C([C@@H](Cc1ccccc1)N1Cc2ccccc2C1=O)N1CCC[C@@H](c2nnc3ccccn23)C1 1875308886 GDYUNSCBHUCITB-ISKFKSNPSA-N 465.557 3.703 0 50 JHAA CN(C(=O)[C@H]1[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C(=O)N(Cc5ccccc5)C(=O)[C@@H]43)[C@H]12)[C@H]1C[C@H](c2ccccc2)C1 1875329297 PCZLKNHOYSBPSC-BJPISTLZSA-N 466.581 3.870 0 50 JHAA Cc1ccccc1[C@@H]1C(=O)NCCN1C(=O)c1ccc(NS(=O)(=O)c2ccc(Cl)s2)cc1 1875335134 SYVZIAAKVZYDJT-HXUWFJFHSA-N 490.006 3.824 0 50 JHAA CCOC(=O)C1=CN(Cc2ccc(OC)cc2)C=C(C(=O)OCC)C1c1ccc2c(c1)OCO2 1111519 IKYLTQICYVVXSV-UHFFFAOYSA-N 465.502 3.917 0 50 JHAA CCn1cc(NC(=O)c2nn3c(C(F)(F)F)cc(-c4cccs4)nc3c2Cl)c(C(=O)NC)n1 2805158 YMGPSNGQJKCDHS-UHFFFAOYSA-N 497.890 3.958 0 50 JHAA CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccccc3F)c(=O)n2[C@@H]1c1ccc(Cl)cc1 8765653 JFMJKQIOKKAYGF-VOMPUTFMSA-N 456.926 3.591 0 50 JHAA O=C(Cc1cccc(F)c1)NCc1nnc2n1CCN(Cc1ccc(-c3ccco3)cc1)CC2 12135161 NBBNLSDDHADEAI-UHFFFAOYSA-N 459.525 3.594 0 50 JHAA CCNC(=O)c1cn(Cc2ccccc2)cc(C(=O)N(C)Cc2cc(-c3ccccc3)on2)c1=O 14958671 DZYKABLNCIHYHO-UHFFFAOYSA-N 470.529 3.574 0 50 JHAA CCOc1ccc(CN2CCN(c3cccc4c3C(=O)N(CCn3nc(C)cc3C)C4=O)CC2)cc1 15068055 UBBAJGKAPDOGKY-UHFFFAOYSA-N 487.604 3.517 0 50 JHAA COC(=O)c1c(S(=O)(=O)N(C)CC(C)C)sc2c1CCN(Cc1ccc(O)c(Cl)c1)C2 20775030 CKALSPWHVFYTDV-UHFFFAOYSA-N 487.043 3.729 0 50 JHAA O=C(NC1CCCCCC1)C1CCN(C(=O)c2ncn3c2CO[C@@H](c2ccc(F)cc2)C3)CC1 169758561 BTLMXVBBOHASNZ-HSZRJFAPSA-N 468.573 3.985 0 50 JHAA O=C(c1cccc(F)c1)N1CCOc2ccc(CN3CCN(Cc4ccccn4)CC3)cc2C1 299771294 VRWMNMWWOZBHJJ-UHFFFAOYSA-N 460.553 3.573 0 50 JHAA CC[C@@H]1NC(=O)N(c2cccc(NC(=O)NCc3cccc(OCc4ccccn4)c3)c2)C1=O 1476669449 QTBJDPALBMQDHD-QFIPXVFZSA-N 459.506 3.817 0 50 JHAA O=C1CC[C@H](c2ccccc2)CCNC(=O)CN(Cc2ccc(-c3cc[nH]n3)s2)CCCN1 1875240682 XGDPBBFSNPSIMG-FQEVSTJZSA-N 465.623 3.530 0 50 JHAA O=C(Cn1cnc2ccc(I)cc2c1=O)c1ccc(Br)cc1 639155 IWXRXKGWCCDGBP-UHFFFAOYSA-N 469.076 3.647 0 50 JHAA Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Br)cc3)cc2)nc(C)n1 878787 GMCFCTYMDQYBOK-UHFFFAOYSA-N 461.341 3.909 0 50 JHAA Cc1ccc(N(CC(=O)Nc2ccc(I)cc2C)S(C)(=O)=O)cc1C 1119086 NDSBISHVNMFKPZ-UHFFFAOYSA-N 472.348 3.621 0 50 JHAA CC(=O)Oc1ccc(C(=O)Nc2cc(NC(=O)c3ccc(OC(C)=O)cc3)cc(C(=O)O)c2)cc1 1197751 JXHRNIODRUOZSC-UHFFFAOYSA-N 476.441 3.740 0 50 JHAA COc1ccc2c(C)c(C(=O)NCCNC(=O)c3oc4c(OC)c(OC)ccc4c3C)oc2c1OC 2495585 IGNDBBQFODCIFT-UHFFFAOYSA-N 496.516 3.990 0 50 JHAA O=C(C[C@]1(c2ccccc2F)CC(=O)N(C2CCCCC2)C1=O)N(CC1CC1)C[C@H]1CCCO1 12053304 MPDLCLXRSFNMRK-JIPXPUAJSA-N 470.585 3.963 0 50 JHAA Cc1csc([C@H](C)N(C)C(=O)C[C@]2(c3cccc(F)c3)CC(=O)N(Cc3cccnc3)C2=O)n1 12244969 KICLTHFSLSNAMC-SSOJOUAXSA-N 480.565 3.792 0 50 JHAA CC(C)NS(=O)(=O)c1ccc(OCC(=O)N2CCC(Cc3ccccc3)CC2)c(Cl)c1 12382659 NRVQNBJBYJLWDV-UHFFFAOYSA-N 465.015 3.887 0 50 JHAA CC(C)C1=NO[C@@H](C(=O)N2CCc3c(cc(-c4cccc(F)c4)c(=O)n3CCN3CCCCC3)C2)C1 14537308 AXGIHUMTZXUKHF-AREMUKBSSA-N 494.611 3.826 0 50 JHAA COc1ccc(Cl)cc1N1C(=O)[C@@H]2C[C@H]1CN2C(=O)c1cccc(-n2nc(C)cc2C)c1 14984709 CBMZXXCCNMOYBM-FPOVZHCZSA-N 450.926 3.781 0 50 JHAA O=C(Nc1ccc2c(c1)OCO2)[C@@H]1CCCN(S(=O)(=O)c2cc(Cl)ccc2Cl)C1 16488004 OZKAAQFUPARJIQ-GFCCVEGCSA-N 457.335 3.762 0 50 JHAA CC1(C)C[C@@H](N2C(=O)c3cccc(N4CCC[C@H](C(=O)NCc5ccsc5)C4)c3C2=O)CCO1 39380816 COBOUUBTWQHSCV-OALUTQOASA-N 481.618 3.835 0 50 JHAA COc1cc2c(cc1OC)[C@H](c1ccc(O)cc1)N([C@H]1CC(=O)N(c3ccccc3)C1=O)CC2 135610728 GMERYILDTLUUJL-NVQXNPDNSA-N 458.514 3.689 0 50 JHAA Cc1cccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@@H]5[C@H]6C=C[C@@H]([C@@H]7C[C@H]67)[C@H]5C4=O)cc3)CC2=O)c1 239403170 ROLIEAZDNUADHE-VEXUQQMDSA-N 482.536 3.511 0 50 JHAA CC1(C)CCc2c(cc(OCC(=O)NC[C@H]3CC[C@H](C(=O)O)CC3)c3c4c(c(=O)oc23)CCC4)O1 252694014 HCTWABHXCAWKAY-WKILWMFISA-N 483.561 3.771 0 50 JHAA biogenic COc1ccc([C@H](CC(=O)NCCCc2ccccc2)c2c(O)cc(C)oc2=O)c(OC)c1OC 263585869 NKBCSZXMYLAVHU-FQEVSTJZSA-N 481.545 3.951 0 50 JHAA biogenic COc1ccc(CCN2C[C@H](C(=O)N[C@H]3CCCc4c3[nH]c3ccccc43)CC2=O)cc1OC 409415240 XVJNORQHUYGBAZ-GCJKJVERSA-N 461.562 3.770 0 50 JHAA O=C(NC1CCN(C(=O)c2ccccc2O)CC1)[C@@H]1CC(=O)N(c2ccc3c(c2)Cc2ccccc2-3)C1 436944652 NIZHIXMABGZSLL-OAQYLSRUSA-N 495.579 3.737 0 50 JHAA Cc1nn(C)c2nc(-c3ccccc3)cc(C(=O)Nc3ccc(CN4CCC[C@H](C(N)=O)C4)cc3)c12 483496381 FFSLXLJPJCUCAY-NRFANRHFSA-N 482.588 3.893 0 50 JHAA O=C(O)c1cccc(S(=O)(=O)N2CCCOc3cccc(c3)CC[C@H]3CCCCN3CC2)c1 1857702520 MMTHYQVGGSESKW-JOCHJYFZSA-N 472.607 3.645 0 50 JHAA C[C@H](CNC(=O)N=c1nc([C@H]2CCCN(C(=O)OC(C)(C)C)C2)[nH]n1C)Oc1ccccc1Cl 1875323413 HRBOUDKYHDEKNL-CVEARBPZSA-N 493.008 3.594 0 50 JHAA Cc1nc([C@@H]2CCCN(C(=O)c3c(C(F)(F)F)nc4n3CCCC4)C2)oc1C(=O)NC1CCC1 1875391987 PACDFBLTGQBQEK-CQSZACIVSA-N 479.503 3.837 0 50 JHAA Cc1ccc(NC(=O)[C@@H]2C[C@H]2c2ccc(Br)cc2)cc1S(=O)(=O)N1CCOCC1 2325819683 MUWGXGKYQWTZCR-RBUKOAKNSA-N 479.396 3.521 0 50 JHAA CC(C)C[C@H]1CCOCCN1C(=O)c1ccc(=NCCn2cnc3cc(Cl)ccc32)[nH]c1 2325825674 YWXRFHPEPJKJCJ-HXUWFJFHSA-N 455.990 3.896 0 50 JHAA COc1ccc(OC)c(S(=O)(=O)N2CCC(C(=O)N3CCC(Cc4ccccc4)CC3)CC2)c1 667600 ZFNPHAATRYCOAT-UHFFFAOYSA-N 486.634 3.586 0 50 JHAA COc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)NC[C@@H]4CCCO4)c(Cl)c3n2)cc1OC 709078 LNYGDRHZCVXRGH-LBPRGKRZSA-N 484.862 3.995 0 50 JHAA O=C1c2ccc(Oc3ccc4c(c3)C(=O)N(c3cccnc3)C4=O)cc2C(=O)N1c1cccnc1 1207801 OQPULFBJFPBSNW-UHFFFAOYSA-N 462.421 3.870 0 50 JHAA COc1ccc(C(=O)Nc2cc(NC(=O)c3ccc(OC)c(OC)c3)cc(C(=O)O)c2)cc1OC 1229509 KSVHGAHKJCUYPO-UHFFFAOYSA-N 480.473 3.924 0 50 JHAA Cn1c(CNC(=O)c2ccc(F)cc2)nnc1SCC(=O)c1ccc(Br)cc1 2860949 QIXOINRQIGAALP-UHFFFAOYSA-N 463.332 3.622 0 50 JHAA COC(=O)c1ccc(NC(=S)N[C@@H](NC(=O)c2ccccc2OC)C(Cl)(Cl)Cl)cc1 3051669 UAMIVPZLJUEYEI-QGZVFWFLSA-N 490.796 3.895 0 50 JHAA COc1ccc(/C=c2/sc3nc4ccccc4n3c2=O)cc1OS(=O)(=O)c1ccc(C)cc1 6296785 XMWGPINTBAHRBO-HYARGMPZSA-N 478.551 3.542 0 50 JHAA Cc1ncc2c(c1CNC(=O)[C@H]1CCCO1)CCN(C(=O)c1[nH]c3ccc(Cl)cc3c1C)C2 11882327 QKIMEJLZNQNLRL-JOCHJYFZSA-N 466.969 3.827 0 50 JHAA COc1ccc(C(=O)N2CCC([C@H](Cc3ccccc3C)N(C)C(=O)Cn3cccn3)CC2)cc1F 11910501 JBTAIPLDEMJDBU-VWLOTQADSA-N 492.595 3.961 0 50 JHAA O=C([C@@H]1C[C@@H]2C=C[C@H]1C2)N1CCC([C@@]2(c3ccccn3)NC(=O)N(CCc3cccs3)C2=O)CC1 11965130 DOUXQTABLVQOSK-LPUWMQPKSA-N 490.629 3.584 0 50 JHAA CS(=O)(=O)c1ccc(-c2cccc3c2O[C@@H](CNC(=O)c2cnn(-c4ccccc4)c2)C3)cc1 12052865 JASZQWOAGYZUHH-JOCHJYFZSA-N 473.554 3.676 0 50 JHAA COCCn1c(-c2ccccn2)nc2cc(NC(C)=O)cc(C(=O)NCCc3ccc(C)cc3)c21 12100389 ALMWFWYBIMJKFN-UHFFFAOYSA-N 471.561 3.984 0 50 JHAA Cc1ncc(Cc2ccccc2)c([C@H]2CCCN(C(=O)[C@@H](c3cccnc3)N3CCOCC3)C2)n1 14971375 KNJKWCIZLVIRNA-RPLLCQBOSA-N 471.605 3.550 0 50 JHAA Cn1ccnc1C(=O)[C@H]1CCCN(C(=O)CCN2Cc3ccccc3O[C@H](c3ccccc3)C2)C1 20453713 TZDWTPRZPSGLDV-ZCYQVOJMSA-N 472.589 3.867 0 50 JHAA O=C(NCCCc1ccccc1)C1CCN(C(=O)c2ncn3c2CO[C@@H](c2ccc(F)cc2)C3)CC1 169758601 RCELKQPIIZQRRX-RUZDIDTESA-N 490.579 3.895 0 50 JHAA Cc1ccc([C@@H]2Cn3cnc(C(=O)N4CCC(C(=O)NC5CCCCC5)CC4)c3CO2)cc1 169758905 IYZLZYYXTSYOPY-QHCPKHFHSA-N 450.583 3.764 0 50 JHAA CN(C)c1ccc([C@H]2c3sc(=O)[nH]c3S[C@@H]3[C@H]4C[C@@H]([C@@H]5C(=O)N(CCCCCC(=O)O)C(=O)[C@@H]54)[C@H]23)cc1 240871493 IKXRJUVYEZFYKB-HGJUGZPSSA-N 541.695 3.621 0 50 JHAA CCn1cc(C(=O)N2CCCC3=C[C@H]4C[C@@H](CN5CCCC[C@H]45)[C@H]32)c(=O)c2cc3c(cc21)OCO3 252515128 HJDYTPQRSBDNJD-XPNPGVPTSA-N 475.589 3.785 0 50 JHAA biogenic COCCN(C[C@@H]1CCCN2CCCC[C@H]12)C(=O)CN1C(=O)c2ccccc2N[C@H]1c1ccccc1 263585816 MXFAQWDCQANSAX-DANFDKMISA-N 490.648 3.993 0 50 JHAA biogenic Cc1cc(C)cc(C(=O)N2CCC[C@H](C(=O)OCc3cc(=O)n4cc(Cl)ccc4n3)C2)c1 919416736 JZNLFDKJAHXLCX-KRWDZBQOSA-N 453.926 3.560 0 50 JHAA Cn1cc(NC(=O)c2cc(-c3ccncc3)nc3ccc(Br)cc23)cc1C(N)=O 919812315 DTQGSQNFHXTBGH-UHFFFAOYSA-N 450.296 3.749 0 50 JHAA O=C(c1cccc(C(F)(F)F)c1)N1CCN(S(=O)(=O)c2ccc3onc(Cl)c3c2)CC1 1875328513 WOOBHCDYIOAJFK-UHFFFAOYSA-N 473.860 3.647 0 50 JHAA Cn1ccnc1[C@@H](NC(=O)c1cc2c(cc1Br)n(C)c(=O)n2C)C1(c2ccccc2)CC1 1875346822 NNOPAGRDLRSMNV-HXUWFJFHSA-N 494.393 3.576 0 50 JHAA Cc1nc[nH]c1C(=O)NC[C@@H](NC(=O)c1c(Cl)ccnc1F)c1ccc2ccccc2c1 1875389621 VNNFMOAJDRMGEZ-GOSISDBHSA-N 451.889 3.960 0 50 JHAA COc1ccc(OC)c(S(=O)(=O)N2CCC(C(=O)NCc3ccc(Cl)cc3Cl)CC2)c1 667355 RFYANJYPYGVCMB-UHFFFAOYSA-N 487.405 3.728 0 50 JHAA COc1ccc(CNC(=O)CSc2nnc(-c3ccncc3)n2-c2ccc(OC)cc2)cc1 1113552 HSPHRKPSXZWRPP-UHFFFAOYSA-N 461.547 3.755 0 50 JHAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(F)cc3)c(=O)n2[C@H]1c1ccc(Cl)cc1 1836809 PAGWDSXUSIBTII-SQWSFHKJSA-N 456.926 3.591 0 50 JHAA CCCCC(=O)Nc1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3nccc(C)n3)cc2)cc1 2856133 GHWXUONGVUWURD-UHFFFAOYSA-N 467.551 3.967 0 50 JHAA aggregator Cn1c(CNC(=O)c2ccc(Cl)c(Cl)c2)nnc1SCC(=O)NC1CCCCC1 9261393 UQFSZSGFHHVTND-UHFFFAOYSA-N 456.399 3.593 0 50 JHAA CSc1ccccc1C(=O)NCc1c(C)ncc2c1CCN(C(=O)CC1=CSC3=NCCN13)C2 11790707 RWKRPUOWRSIFSG-UHFFFAOYSA-N 493.658 3.577 0 50 JHAA COCc1nc2cc(NC(=O)Cc3ccccc3)cc(C(=O)N[C@H](C)Cc3cccnc3)c2n1C 14883191 XHDGSGHDDHUTAW-GOSISDBHSA-N 471.561 3.657 0 50 JHAA COC(=O)c1ccc(NC(=O)C[C@H]2C(=O)N(Cc3ccc(F)cc3)C(=S)N2Cc2ccco2)cc1 16382929 GNGKRMOJQINFFM-NRFANRHFSA-N 495.532 3.732 0 50 JHAA CCOc1cc(C(=O)NC(=S)Nc2ccccc2N2CCOCC2)cc(OCC)c1OCC 16426733 SZMLMAVTEIWRES-UHFFFAOYSA-N 473.595 3.846 0 50 JHAA Cc1nn(C)cc1CN(C)[C@@H](Cc1ccccc1)C1CCN(C(=O)CSc2ncccn2)CC1 19800463 JPFKIHSBDBEFAQ-DEOSSOPVSA-N 478.666 3.593 0 50 JHAA O=C(C1CCN(S(=O)(=O)c2cc(Cl)ccc2Cl)CC1)N1CCN(Cc2ccccc2)CC1 19823033 FLJKVZAUPSPHRP-UHFFFAOYSA-N 496.460 3.739 0 50 JHAA O=C(c1cc2ncc(Br)cn2n1)N1CCN(Cc2ccc(Cl)cc2Cl)CC1 20028618 ZBJMSDWGKXCXGN-UHFFFAOYSA-N 469.170 3.757 0 50 JHAA CN1C(=O)[C@@H]([C@H](c2cccc(F)c2)[C@@H]2C(=O)c3ccccc3N(C)C2=O)C(=O)c2ccccc21 248027607 NFBGOPIKSNHRKX-WBDAEOGXSA-N 456.473 3.860 0 50 JHAA Cc1nc(-c2cccnc2)nc(O)c1Cc1nc(-c2ccc(-n3cnc4ccccc43)nc2)no1 904488175 JMULANFETVYACW-UHFFFAOYSA-N 462.473 3.927 0 50 JHAA C[C@]1(c2ccc(-c3nc(-c4cccc(Cn5cnc6ccccc65)c4)no3)cc2)NC(=O)NC1=O 904491540 XCAOWRRBMHNOOG-AREMUKBSSA-N 464.485 3.856 0 50 JHAA COc1cc(OC)cc([C@@]2(F)CCN(C(=O)Nc3ncc(Br)c(N4CCCC4)n3)C2)c1 2325824893 UUOIXQFRVWBFBH-OAQYLSRUSA-N 494.365 3.959 0 50 JHAA COC(=O)c1c(NC(=O)[C@@H](C)Oc2ccc3c(C)cc(=O)oc3c2)sc2c1[C@H](C(=O)OC)CC2 935659 FZENITFRMHKWBY-IUODEOHRSA-N 485.514 3.558 0 50 JHAA COc1ccc(NC(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccc(F)cc2)c(OC)c1 1174365 OIMUKNQRJHKKFL-UHFFFAOYSA-N 458.511 3.673 0 50 JHAA O=C(O)c1ccc(Cl)c(NC(=S)NC(=O)c2cccc(I)c2)c1 2231459 OVLBBQKIRNJCII-UHFFFAOYSA-N 460.680 3.770 0 50 JHAA COc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCC(Cc4ccccc4)CC3)CC2)cc1OC 9845893 USGBAGVBACQGBE-UHFFFAOYSA-N 486.634 3.586 0 50 JHAA Cc1cc(C)c(S(=O)(=O)N2CCN(S(=O)(=O)c3cc(C)c(C)cc3C)[C@@H](C)C2)cc1C 11566445 ZDESOQLUFJFNCA-NRFANRHFSA-N 464.653 3.621 0 50 JHAA CSc1ccc(C[C@@]2(CCC(=O)NCCc3nc(-c4ccccc4)n[nH]3)CCC(=O)N2)cc1 11980391 VBPYIEPLPSQODV-RUZDIDTESA-N 463.607 3.524 0 50 JHAA CCOC(=O)C1CCN(C(=O)CCc2c(C)nc3cc(-c4ccc(OC)cc4OC)nn3c2C)CC1 13660125 BIBPNRJNDATYQU-UHFFFAOYSA-N 494.592 3.765 0 50 JHAA COc1ccc(CCN2C(=O)N(C)C(=O)C23CCN(Cc2ccc4ncccc4c2)CC3)cc1 14743848 DVRGKUNDOAGJDU-UHFFFAOYSA-N 458.562 3.715 0 50 JHAA CC(C)Cc1ccc(CN2CCc3nnc([C@@H](C)NC(=O)COc4ccccc4)n3CC2)cc1 14879849 AQVVUFJIQHWQHO-OAQYLSRUSA-N 461.610 3.791 0 50 JHAA Cc1cc(-c2ccc(OCC(=O)NC[C@@H]3CCCO3)c(CN3CCOCC3)c2)c2ccccc2n1 15006390 BJIIIPDRZYMTAE-QHCPKHFHSA-N 475.589 3.716 0 50 JHAA Cc1ccccc1CN1CCN(C(=O)C[C@]2(c3ccccc3F)CC(=O)N(C3CCCC3)C2=O)CC1 19838534 VQNVFBGKGVQKHK-GDLZYMKVSA-N 491.607 3.808 0 50 JHAA O=C(CN(C(=O)c1ccc(Cl)cc1)N1C(=O)[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@H]34)[C@H]2C1=O)c1cccs1 244719241 LZNKKONGBHNSDE-KPARWEMLSA-N 466.946 3.695 0 50 JHAA O=C(Nc1cccc(C(=O)Nc2ccc(Cl)cn2)c1)N[C@@H](Cc1nn[nH]n1)c1ccc(F)cc1F 1875351119 LKTOQSFQKQKDLK-SFHVURJKSA-N 498.881 3.884 0 50 JHAA CN(C)S(=O)(=O)c1cccnc1C(=O)Nc1nc([C@H]2CCC[C@H](C(F)(F)F)C2)cs1 1875354406 GOEBIWHTMJMURX-RYUDHWBXSA-N 462.519 3.877 0 50 JHAA COc1ccc(S(=O)(=O)N(CC(=O)NCc2ccccc2C)c2ccccc2OC)cc1 1152757 NKRMMTHWUJOXTE-UHFFFAOYSA-N 454.548 3.524 0 50 JHAA CSc1ncc(Cl)c(C(=O)Nc2ccc(S(=O)(=O)N(C)Cc3ccccc3)cc2)n1 2883501 YHHKCDMYQXQDTI-UHFFFAOYSA-N 462.984 3.925 0 50 JHAA Cc1ccc(S(=O)(=O)NC[C@@H]2c3ccccc3CCN2S(=O)(=O)c2ccc(C)cc2)cc1 4343202 HGLYYRPUZKSRJK-XMMPIXPASA-N 470.616 3.570 0 50 JHAA biogenic,in-vitro COc1cccc(NC(=O)Cn2c(=O)n(-c3ccccc3)c(=O)c3c4c(sc32)CCCC4)c1 8593470 OWWGKYLANISXRV-UHFFFAOYSA-N 461.543 3.740 0 50 JHAA O=C(c1ccc(F)cc1)N1CCC([C@]2(c3cccnc3)NC(=O)N(Cc3ccc(F)cc3)C2=O)CC1 12151955 KINTZMBEYUZVAP-HHHXNRCGSA-N 490.510 3.860 0 50 JHAA COc1cc(C[C@H](C)N2CCC([C@]3(C)NC(=O)N(Cc4ccc(F)cc4)C3=O)CC2)ccc1O 12191635 AMIKSVWVBCTJGE-QLXKLKPCSA-N 469.557 3.694 0 50 JHAA O=C(NCCC1=CCCCC1)c1cn(C[C@@H]2CCCO2)cc(C(=O)NCCc2cccc(F)c2)c1=O 12454127 BKYRBVGVNBUTPC-QHCPKHFHSA-N 495.595 3.759 0 50 JHAA Cc1nn(C)cc1CN1CCC2(CC1)C(=O)N(Cc1ccccc1)C(=O)N2CCc1ccccc1 14748284 LQRIAUUWNKGJBY-UHFFFAOYSA-N 471.605 3.770 0 50 JHAA Cn1cc(Cn2cnc3sc4c(c3c2=O)CC[C@H](NCc2ccc(OC(F)(F)F)cc2)C4)cn1 14881386 RFBCVIVTAIDULQ-INIZCTEOSA-N 489.523 3.786 0 50 JHAA CCOC(=O)[C@@H]1CCCN(Cc2cc3cc4c(cc3n(CCN3CCCCC3)c2=O)CCC4)C1 14995911 RGDULXORSRNKGS-HSZRJFAPSA-N 465.638 3.751 0 50 JHAA C[C@H](NC(=O)CSc1nnc(CN2CCOCC2)n1-c1ccc(Cl)cc1)c1ccccc1 19799546 JYVBJOQVEFMENS-KRWDZBQOSA-N 472.014 3.722 0 50 JHAA CCn1c(COc2ccc(C)cc2)nnc1SCC(=O)N[C@@H]1COc2ccc(OC)cc21 45068201 YGQDZJIGOSLQBI-LJQANCHMSA-N 454.552 3.536 0 50 JHAA O=C(NCCc1c[nH]c2ccccc12)[C@H]1[C@@H]2C(=O)N(c3cccc(C(F)(F)F)c3)C[C@@]23C=C[C@H]1O3 252430892 QQFCFIPUBLIESM-XAISMOLKSA-N 481.474 3.832 0 50 JHAA COCC(=O)N(C)[C@@H](Cc1ccc(F)cc1)C1CCN(Cc2ccc3c(c2)OCCO3)CC1 299793213 HKKYARAJUSJYHX-QHCPKHFHSA-N 456.558 3.525 0 50 JHAA CC[C@H](NC(=O)Nc1ccc(S(=O)(=O)N(C)C2CCN(C)CC2)cc1)c1cccs1 1875253927 KWNGFNOVKAXXNN-IBGZPJMESA-N 450.630 3.736 0 50 JHAA CCC[C@H](NC(=O)Nc1cccc(S(=O)(=O)N2CCN(C)CC2)c1)c1ccc(F)cc1F 1875327114 RIJWSVQMVIYLDJ-NRFANRHFSA-N 466.554 3.564 0 50 JHAA NC(=O)[C@@H](CC(=O)N[C@H](CO)c1ccc(Br)cc1)c1ccc(Cl)cc1Cl 2325850351 VPJGGXQQCAOILQ-GOEBONIOSA-N 460.155 3.565 0 50 JHAA CC[C@H](NC(=O)[C@H](C)NC(=O)c1ccc(Br)s1)[C@H](O)c1c(F)cccc1F 2325861483 RKBPHDZSGPRAAD-HCYDYPBKSA-N 461.328 3.536 0 50 JHAA COc1ccc(C)cc1NC(=O)COc1ccc(S(=O)(=O)NCCc2ccccc2)cc1 1118377 NAPWESVUKJHMAE-UHFFFAOYSA-N 454.548 3.542 0 50 JHAA CCN1C(=O)[C@H]2Cc3c([nH]c4ccccc34)[C@@H](c3cc(OC)c(OC)c(OC)c3)N2C1=S 1229889 MIXRCGVCFFHVIK-DYESRHJHSA-N 451.548 3.657 0 50 JHAA biogenic COc1ccc(OC)c(-c2cc(C(=O)N3CCN(c4ncccn4)CC3)c3ccccc3n2)c1 2772837 CCPPQODSFRAKIS-UHFFFAOYSA-N 455.518 3.671 0 50 JHAA COc1ccc(Br)cc1CNC(=O)c1cc2n(n1)CCCN(Cc1ccc(C)cc1)C2=O 8608926 GZFUWNDINQLKDW-UHFFFAOYSA-N 497.393 3.939 0 50 JHAA Cc1ccccc1[C@]1(CC(=O)N(C)Cc2cnc3ccccn23)CC(=O)N(Cc2ccccc2)C1=O 11784825 KDAWPKSFIZAPDA-LJAQVGFWSA-N 480.568 3.888 0 50 JHAA O=C(C[C@@]1(c2ccc(-c3ccccc3)cc2)CC(=O)N(C2CC2)C1=O)N(CCO)Cc1ccccc1 12035986 GNPASENVBIHNRT-PMERELPUSA-N 482.580 3.924 0 50 JHAA CCc1nc(C)c(CN2CCc3c(c(C(=O)NCc4ccccn4)nn3CCc3ccccc3)C2)[nH]1 14539147 DILBGKJHTLLPLW-UHFFFAOYSA-N 483.620 3.603 0 50 JHAA COc1ccccc1CN1CCC(O)(c2ccc3oc(C(=O)NC[C@@H]4CCCO4)cc3c2)CC1 14971831 MFUSXZXOGLELIB-QFIPXVFZSA-N 464.562 3.834 0 50 JHAA COc1cccc(C[C@]2(CCC(=O)N3CCC(OCc4ccccc4)CC3)CCC(=O)N2)c1 15008685 UIRQCHGHNWOLHN-HHHXNRCGSA-N 450.579 3.875 0 50 JHAA COc1cccc(C2=NC(C(F)(F)F)(C(F)(F)F)c3c(n(-c4ccccc4)c(=O)[nH]c3=O)N2)c1 19848690 QNFFFTJWDLJDSV-UHFFFAOYSA-N 484.356 3.727 0 50 JHAA Cc1ccccc1[C@H]1CCN(CCNC2CCN(c3ccc(C(=O)N4CCOCC4)cc3)CC2)C1 20351086 UXAFMOXRLDNXTD-VWLOTQADSA-N 476.665 3.515 0 50 JHAA Ic1cc(I)cc(I)c1 57266212 WXLJJIHGDBUBJM-UHFFFAOYSA-N 455.802 3.500 0 50 JHAA COc1ccc([C@@H]2Cn3cnc(C(=O)N4CCC(C(=O)Nc5cccc(C)c5)CC4)c3CO2)cc1 169758759 ROJSJJAIPHWBAB-DEOSSOPVSA-N 474.561 3.963 0 50 JHAA CCCON1C(=O)[C@@H]2[C@H]3O[C@H]([C@@H]4[C@@H]3[C@@]3(Cl)C(Cl)=C(Cl)[C@@]4(Cl)C3(Cl)Cl)[C@@H]2C1=O 216189125 HOQSMYYAJPKPGS-QMCFIFSBSA-N 496.001 3.788 0 50 JHAA Cc1ccc(C(=O)[C@H](C)OC(=O)[C@H](Cc2ccccc2)N2C(=O)[C@H]3[C@H]4C=C[C@H]([C@H]3C2=O)[C@@H]2C[C@@H]42)cc1 239038930 FDMKMXBBGHTKMZ-KHZGCHOXSA-N 483.564 3.774 0 50 JHAA COC(=O)[C@@H]1C[C@H](NC(=O)c2[nH]c3ccc(Cl)cc3c2C)CN1Cc1ccc(OC)c(OC)c1 299760807 PBFDMZRKUNILJJ-PXNSSMCTSA-N 485.968 3.693 0 50 JHAA CC(=O)N[C@@]1(C(=O)NC[C@](O)(c2ccc(Cl)cc2)C(F)(F)F)CCCc2ccccc21 1875346330 AGPJZBYXWYKQBM-SFTDATJTSA-N 454.876 3.574 0 50 JHAA COc1ccc(NC(=O)CN(C2CCCCC2)S(=O)(=O)c2ccc(F)cc2)cc1OC 921604 HXGNIBPTQSDLJV-UHFFFAOYSA-N 450.532 3.805 0 50 JHAA CCOc1ccc(NC(=O)CSc2nnc([C@H](C)NC(=O)c3cccc(C)c3)n2C)cc1 1148183 AXESCPKJWIAHBT-INIZCTEOSA-N 453.568 3.744 0 50 JHAA CN1C(=O)C[C@](CC(=O)N2CCC([C@H](O)c3ccccn3)CC2)(c2ccc(-c3ccccc3)cc2)C1=O 11788503 MUOKQYLETMSGEL-JDXGNMNLSA-N 497.595 3.737 0 50 JHAA COC(=O)c1cc(CNC(=O)Cc2ccccc2Cl)cc(NS(=O)(=O)c2cccs2)c1 11790039 MTGOUTUTGAZZDW-UHFFFAOYSA-N 478.979 3.848 0 50 JHAA COCc1ccc(C(=O)NCc2c(C)ncc3c2CCN(C(=O)c2ccccc2Cl)C3)o1 11791232 UAHYFSVNOFZXKW-UHFFFAOYSA-N 453.926 3.911 0 50 JHAA COCC(=O)Nc1cc(C(=O)N(C)Cc2nc(-c3ccccc3)no2)c2c(c1)nc(C1CCC1)n2C 12150914 AFRNEJLJSHIRNO-UHFFFAOYSA-N 488.548 3.748 0 50 JHAA COc1ccc(CN(C[C@@H]2CCCO2)C(=O)c2cc3ncccn3n2)cc1OCc1ccco1 12192083 IRTLPSQQBYJGPG-IBGZPJMESA-N 462.506 3.731 0 50 JHAA COC(=O)c1c(S(=O)(=O)Nc2ccccc2C)sc2c1CCN(C(=O)c1ccccc1F)C2 12246677 ITAVAXBOAGJGIG-UHFFFAOYSA-N 488.562 3.982 0 50 JHAA COc1ccccc1C(=O)N1CCC([C@]2(c3cccnc3)NC(=O)N(Cc3ccsc3)C2=O)CC1 12246900 NOLCSSBDGBHRQO-AREMUKBSSA-N 490.585 3.651 0 50 JHAA Cn1nc(C(=O)N2CCCCCC2)c2c1CC[C@@H](N1CCN(c3ccccc3Cl)CC1)C2 14743072 NTCDAUXFYDGMIE-LJQANCHMSA-N 456.034 3.769 0 50 JHAA COCCNC(=O)[C@@H]1C[C@@H](NCc2cccc(Oc3ccccc3)c2)CN1C1Cc2ccccc2C1 32582115 UWHDXBFQWGGZDH-IRPSRAIASA-N 485.628 3.941 0 50 JHAA O=C(COC(=O)c1cccc(N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@@H]45)[C@H]3C2=O)c1)c1ccc(Cl)cc1 239259332 ZAOVROQWEBYQRC-PWCQDKJGSA-N 461.901 3.937 0 50 JHAA O=S(=O)(c1ccccc1)[C@H]1[C@@H]2C[C@H]([C@H]1S(=O)(=O)c1ccccc1)[C@]13C[C@]21[C@H]1C=C[C@H]3C1 257358055 RJVXYGIQOOJQQU-ZXUMMGBUSA-N 452.597 3.904 0 50 JHAA O=C(O)c1ccc(S(=O)(=O)N2CCN(C(=O)OCC3c4ccccc4-c4ccccc43)CC2)cc1 328589135 LUGNKMAPUHAWDO-UHFFFAOYSA-N 492.553 3.640 0 50 JHAA C[C@H](C(=O)Nc1ccc(Cl)cn1)n1cc([C@](C)(O)c2ccccc2Br)nn1 2325776361 DMPBCQFHIAPLHD-ADLMAVQZSA-N 450.724 3.545 0 50 JHAA CC(=O)N1C[C@@H]2CN(c3cc(C(=O)NCC(C)(C)c4ccccc4F)c4ccccc4n3)C[C@@H]2C1 2325825506 RZSYQZSVENQCGH-BGYRXZFFSA-N 474.580 3.996 0 50 JHAA COc1ccc(-c2cc(C(F)(F)F)nc(SCC(=O)Nc3cn(C)nc3C)n2)cc1OC 920011 GPEZKMRJLFZFML-UHFFFAOYSA-N 467.473 3.952 0 50 JHAA CS(=O)(=O)N(CC(=O)Nc1ccccc1C(=O)NCc1ccccc1)c1ccc(Cl)cc1 1149604 TWTWBUJISQPRPC-UHFFFAOYSA-N 471.966 3.675 0 50 JHAA COc1cc(/C=C2\N=C(c3cccc(F)c3)OC2=O)ccc1OS(=O)(=O)c1ccccc1 2895535 JDLCZYJWNNMQIM-UNOMPAQXSA-N 453.447 3.947 0 50 JHAA COc1ccc(N(C[C@H](O)Cn2cnc3ccccc32)S(=O)(=O)c2ccc(C)cc2)cc1 6125895 AEKPRUXMCRHOKR-HXUWFJFHSA-N 451.548 3.610 0 50 JHAA CCC[C@@]1(C2CCN(C(=O)CCc3nc4ccccc4[nH]3)CC2)NC(=O)N(Cc2ccco2)C1=O 11789752 APNWYTJUCYUYQF-SANMLTNESA-N 477.565 3.618 0 50 JHAA CCC[C@@]1(C2CCN(Cc3cc4ccccc4[nH]3)CC2)NC(=O)N(CC[C@@H]2CCCN2C)C1=O 12190798 KRMAJSRADMGBPZ-HOFKKMOUSA-N 465.642 3.955 0 50 JHAA COc1ccc(C(=O)NCCc2nnc(SC[C@@H]3CCCO3)n2-c2ccccc2F)c(OC)c1 12247204 DTNXYWNZLBOUST-KRWDZBQOSA-N 486.569 3.667 0 50 JHAA COc1ccc(OC)c(NC(=O)C23C[C@@H]4C[C@H](C2)CC(n2cnc(Br)n2)(C4)C3)c1 12649642 GKFLKWJPGQSOPT-ZXPDZVFASA-N 461.360 3.992 0 50 JHAA O=C(c1nn(CCCc2ccccc2)c2c1CN(C/C=C/c1ccco1)CC2)N1CCC(O)CC1 14531343 NRBVXNOIPMDJPH-BJMVGYQFSA-N 474.605 3.777 0 50 JHAA CC[C@H](C)C(=O)Nc1c(C(=O)OC)n(C[C@@H]2CCCO2)c2ncc(NC3CCOCC3)cc12 14747529 QYYOBTSNJXDGGB-YJBOKZPZSA-N 458.559 3.577 0 50 JHAA COC[C@@H](C)NC(=O)[C@H]1CCCN(c2cccc3c2C(=O)N(C2CCCCCCC2)C3=O)C1 14972165 NVWPYWOPPCRDLO-MOPGFXCFSA-N 455.599 3.763 0 50 JHAA CC(=O)N1CCC(C(=O)NC[C@@H]2Cc3cc(-c4cccc(OC(F)(F)F)c4)ccc3O2)CC1 14998469 SAVVEETWVSCUMP-NRFANRHFSA-N 462.468 3.930 0 50 JHAA COC(=O)c1ccccc1NC(=O)CN(c1cc(C)cc(C)c1)S(=O)(=O)c1ccccc1 15769186 CDUPPXGKUKTGLU-UHFFFAOYSA-N 452.532 3.924 0 50 JHAA COC(=O)c1c(OCCc2ccccc2F)cc(=O)n2c1CCN(Cc1cc3ccccc3[nH]1)CC2 20599862 RQMIYQSKXXEEGK-UHFFFAOYSA-N 489.547 3.935 0 50 JHAA O=S1(=O)N(CCN2CC=C(c3c[nH]c4cc(F)ccc34)CC2)c2cccc3c2N1CCC3 52569996 BJIPVHLRWSDKOS-UHFFFAOYSA-N 452.555 3.914 0 50 JHAA aggregator,biogenic C[C@]1(c2ccc3ccccc3c2)NC(=O)N(CC(=O)Nc2cccc(-c3cn4cccnc4n3)c2)C1=O 917747473 KJRCQYAVGVUDFS-MUUNZHRXSA-N 490.523 3.955 0 50 JHAA COc1ccc2cc1OCCCN(C(=O)[C@H]1CC13CC3)CC(=O)NCCc1c([nH]c3ccccc13)C2 1857702635 FFTNLKCKYAPZGH-JOCHJYFZSA-N 487.600 3.837 0 50 JHAA CNC(=O)c1ccc(S(=O)(=O)N2CCCCN3CCCC[C@@H]3CCc3cccc(c3)OCC2)cc1 1857705253 ZNPCTEBUBXUMPG-XMMPIXPASA-N 499.677 3.697 0 50 JHAA COc1ccc(CNC(=O)CN(Cc2ccc(F)cc2)S(=O)(=O)c2ccc(Cl)cc2)cc1 1153119 TXXLRCDJFPCDPT-UHFFFAOYSA-N 476.957 3.995 0 50 JHAA COC(=O)c1cc(CNC(=O)c2ccccc2)cc(NS(=O)(=O)c2ccccc2Cl)c1 11912277 LWFGMZKWMBDSGM-UHFFFAOYSA-N 458.923 3.857 0 50 JHAA C[C@@H](CNC(=O)Cn1cnc2ccccc21)Oc1ccc(CN2CCN(c3ccccc3)CC2)cc1 11913076 BFEQNIWZDFWXHH-QHCPKHFHSA-N 483.616 3.942 0 50 JHAA CN1C(=O)N(CCc2ccccc2)C(=O)C12CCN(Cc1cc(CN3CCCC3)cs1)CC2 14538494 VQAVMGOWFKHCOI-UHFFFAOYSA-N 466.651 3.815 0 50 JHAA COCCn1cnc2cc(C(=O)N[C@H](C)Cc3ccsc3)cc(NC(=O)c3cccnc3)c21 14884250 RIGPKGWVKRLDBG-MRXNPFEDSA-N 463.563 3.753 0 50 JHAA COc1ccc(S[C@@H]2C[C@@H](C(=O)N3CCCN(C)CC3)N(Cc3cccc(OC)c3OC)C2)cc1 14994823 AOQJLBKBACIKIO-RPWUZVMVSA-N 499.677 3.612 0 50 JHAA O=C(Nc1ccc2c(c1)OCCO2)[C@H]1CCCN(S(=O)(=O)c2ccc3ccccc3c2)C1 16475460 RKLWYKUICABMAC-IBGZPJMESA-N 452.532 3.650 0 50 JHAA O=C(OC[C@@H]1O[C@H](OC(=O)c2ccccc2)[C@@H](F)[C@H]1OC(=O)c1ccccc1)c1ccccc1 17176286 JOAHVPNLVYCSAN-OYSWMMLKSA-N 464.445 3.989 0 50 JHAA C[C@H](CNC(=O)c1ccc(F)cc1)Oc1ccc(CN2CCN(Cc3cccnc3)CC2)cc1 22853542 UWCKYWIZDKVBEM-OAQYLSRUSA-N 462.569 3.736 0 50 JHAA CCCCc1ccc(NC(=O)CN2C(=O)N[C@@H](c3ccccc3OCC)C3=C2COC3=O)cc1 169758192 FPGCRRSDFBQVNB-DEOSSOPVSA-N 463.534 3.944 0 50 JHAA O=C1[C@@H]2[C@H](C(=O)N1c1ccccc1)[C@H]1C[C@@H]2[C@@H]2[C@@H](c3ccc(O)cc3)c3sc(=O)[nH]c3S[C@@H]12 238924280 ROBUBRPOHAZESY-PDKYLHCFSA-N 476.579 3.820 0 50 JHAA CCOC(=O)c1cnc(O)c([C@H](CC(=O)NCCc2ccc(OC)cc2)c2ccc(OC)cc2)c1O 253496439 AIKMOGKGAXECNU-OAQYLSRUSA-N 494.544 3.568 0 50 JHAA CN(Cc1cccc(C(N)=O)c1)C(=O)[C@@H](NC(=O)Cc1ccc(Br)cc1)c1ccccc1 918680171 TZXUGUGGYYYYJU-QHCPKHFHSA-N 494.389 3.607 0 50 JHAA C[C@@H](NC(=O)c1ccc2c(c1)NC(=O)[C@@H](C)N2C)c1ccccc1NS(=O)(=O)c1cccs1 1875345666 FMZCYCYNIIADJJ-HUUCEWRRSA-N 484.603 3.817 0 50 JHAA Brc1ccc(-c2noc(CN3CCN(Cc4nc5ccccc5[nH]4)CC3)n2)s1 1875351776 IDJPHSPFUZZLGU-UHFFFAOYSA-N 459.373 3.755 0 50 JHAA COc1ccc(-c2cc(NC(=O)c3cc(S(=O)(=O)NC(C)(C)C)ccc3C)ncn2)cc1 1875355815 AQZZZFGZVTYADU-UHFFFAOYSA-N 454.552 3.790 0 50 JHAA C[C@H]1CN(C(=O)c2cc3cccnc3[nH]2)CC2(CCN(C(=O)c3cccc4[nH]ccc34)CC2)O1 1875361531 UPPSOIKGBCGUBJ-KRWDZBQOSA-N 457.534 3.580 0 50 JHAA O=C(N[C@@H]1CCc2ccccc2C1)N[C@@H]1CCN(c2cc(C(F)(F)F)nc(-c3ccncc3)n2)C1 1875389108 BYZWFPFRDVCLKN-WOJBJXKFSA-N 482.510 3.993 0 50 JHAA Cc1cc(C)cc(N(CC(=O)Nc2ccccc2C(=O)NCCc2ccccc2)S(C)(=O)=O)c1 1119031 GKFHIZNYFWGVCQ-UHFFFAOYSA-N 479.602 3.681 0 50 JHAA COc1cc(C(=O)NC(=S)Nc2ccc(NC(=O)c3ccco3)cc2)cc(OC)c1OC 2979574 MHNHWWDDBVDXGJ-UHFFFAOYSA-N 455.492 3.685 0 50 JHAA Cc1ccc(S(=O)(=O)NC(C)(C)C(=O)Oc2ccc3c(C(F)(F)F)cc(=O)oc3c2)cc1 2998812 DPQGIXBLZKVROP-UHFFFAOYSA-N 469.437 3.783 0 50 JHAA CCOC(=O)c1ccc(NC(=O)C2=C(C)Nc3nc(CCCO)nn3[C@@H]2c2ccc(Cl)cc2)cc1 9637242 UMOLMIFMEZKEGX-JOCHJYFZSA-N 495.967 3.961 0 50 JHAA COc1cc(CN2CCC([C@]3(C)NC(=O)N(C4Cc5ccccc5C4)C3=O)CC2)ccc1F 12195793 OYTCPVSPYVGKOG-SANMLTNESA-N 451.542 3.524 0 50 JHAA COc1ccccc1C(=O)N1CCC([C@@H](Cc2ccccc2)N(C)C(=O)Cn2cccn2)CC1 14879304 SYFXNZBSKKWKKM-XMMPIXPASA-N 460.578 3.514 0 50 JHAA COCC(=O)N(C)[C@@H](Cc1ccc(F)cc1)C1CCN(C(=O)c2cnn(-c3ccccc3)c2)CC1 14951027 XLKPVZCJNFLAIK-VWLOTQADSA-N 478.568 3.580 0 50 JHAA O=C(CN1C[C@@H](c2ccccc2)CC1=O)NCCN1Cc2ccccc2O[C@@H](c2ccccc2F)C1 14968000 HNFCHLYAPHJZKG-WNCULLNHSA-N 487.575 3.894 0 50 JHAA O=C(Cc1ccc(F)cc1Cl)N1CCN(c2cccc3c2C(=O)N(Cc2cccnc2)C3=O)CC1 14974406 IRWNBWDTHMBVSB-UHFFFAOYSA-N 492.938 3.562 0 50 JHAA COC(=O)c1cc(CNC(=O)c2ccoc2)cc(NS(=O)(=O)c2cccc(C(F)(F)F)c2)c1 14993470 GQAYUFITMMCDRI-UHFFFAOYSA-N 482.436 3.816 0 50 JHAA CS(=O)(=O)Nc1ccc(C2=NN(S(=O)(=O)c3cccc(F)c3)[C@@H](c3cccc(F)c3)C2)cc1 170618230 BVTPIRNMJWVPBX-JOCHJYFZSA-N 491.541 3.876 0 50 JHAA O=C(COC(=O)c1ccccc1N1C(=O)[C@H]2[C@H]3C=C[C@@H]([C@H]4C[C@H]43)[C@H]2C1=O)c1ccc(Cl)cc1 239038913 FDJGPBBZRXGNHB-YPKJATJDSA-N 461.901 3.937 0 50 JHAA O[C@H](CO[C@@H]1CCCc2ccccc21)CN1CCN(C[C@H](O)CO[C@@H]2CCCc3ccccc32)CC1 912762296 WSQLOBQXQQJMJA-SRPPIYJJSA-N 494.676 3.514 0 50 JHAA COc1nc2c(cc1C(=O)N1CCCOc3cccc(c3)CC[C@H]3CCCCN3C(=O)C1)CCC2 1857702475 CLCSMNLWRMEEOF-JOCHJYFZSA-N 477.605 3.818 0 50 JHAA O=C(Nc1ccc2c(c1)CCS2(=O)=O)C(=O)NC1(Cc2ccc(Cl)cc2Cl)CCC1 2325820415 UROIANUOXCBPGB-UHFFFAOYSA-N 467.374 3.543 0 50 JHAA COC(=O)[C@@H](C)N1C(=O)S/C(=C/c2cc(Br)c(OC(C)C)c(OC)c2)C1=O 1125449 JGXLAFDBANVXKG-WWNSAXIVSA-N 458.330 3.843 0 50 JHAA COc1ccc(NC(=O)COc2ccc(S(=O)(=O)NC3CCCCC3)cc2)cc1Cl 1144766 LOHYOHFXUHMESB-UHFFFAOYSA-N 452.960 3.977 0 50 JHAA Cc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2ccc(C(=O)O)c(O)c2)cc1 2207686 NKRAYEVPROGAIE-UHFFFAOYSA-N 450.476 3.886 0 50 JHAA COC(=O)c1ccc(Cl)c(NC(=O)CN(c2ccc(OC)cc2)S(=O)(=O)c2ccccc2)c1 2850967 FWVJQLFMCOYBAN-UHFFFAOYSA-N 488.949 3.969 0 50 JHAA O=C(NCCOc1ccccc1Cl)c1cccc(S(=O)(=O)NCCOc2ccccc2)c1 2862943 LQQCPQHSPMNHJM-UHFFFAOYSA-N 474.966 3.506 0 50 JHAA CCC[C@@]1(C2CCN(C(=O)c3cn4ccccc4n3)CC2)NC(=O)N(CCc2cccs2)C1=O 11789238 VSBVFEUIRMTXIW-VWLOTQADSA-N 479.606 3.581 0 50 JHAA CN(C(=O)c1ccn(C)n1)[C@H](Cc1ccccc1)C1CCN(C(=O)c2ccc(F)c(F)c2)CC1 11868645 LYNIXSXZROKTNY-XMMPIXPASA-N 466.532 3.934 0 50 JHAA CCOc1cc(CN2C[C@H](Sc3nc4ccccc4[nH]3)C[C@H]2C(=O)NC(C)C)ccc1O 12151362 WVKLOZMYDUOHFH-XLIONFOSSA-N 454.596 3.927 0 50 JHAA COc1cccc(CO[C@@H]2CN(Cc3ccc4nsnc4c3)CC(=O)N(Cc3ccccn3)C2)c1 14741123 IAOZGMPPDKHAHD-HSZRJFAPSA-N 489.601 3.525 0 50 JHAA COC(=O)c1c(S(=O)(=O)Nc2ccc(F)cc2)sc2c1CCN(C(=O)c1ccccc1)C2 14991957 MPMIJSPUMCTUBO-UHFFFAOYSA-N 474.535 3.673 0 50 JHAA Cc1ccc(N2C[C@H](C(=O)Nc3ccc(S(=O)(=O)NCCc4ccccc4)cc3)CC2=O)cc1 16383354 DVERRLPXCJBULJ-OAQYLSRUSA-N 477.586 3.508 0 50 JHAA O=C(N[C@@H](c1cccnc1)C(F)(F)F)c1ccc(-n2cc(NC(=O)C3CCOCC3)cn2)cc1 19790999 JJFJMCNHFMHEPC-FQEVSTJZSA-N 473.455 3.666 0 50 JHAA CCOc1ccccc1CN1C[C@H](Sc2ccc(OC)cc2)C[C@H]1C(=O)N1CCCN(C)CC1 20256598 RNILGLVFDJHNLJ-RPBOFIJWSA-N 483.678 3.993 0 50 JHAA CCNC(=O)[C@@H]1C[C@H](NC2CCN(Cc3ccccc3)CC2)CN1Cc1ccccc1Cl 22911985 BXPHWXVQFTURKQ-ZCYQVOJMSA-N 455.046 3.673 0 50 JHAA COC(=O)[C@H](CCSC)NC1CCN(c2ccc(NC(=O)Cc3cccc(F)c3)cc2)CC1 55118861 NDPMQQMHHQPRIS-QHCPKHFHSA-N 473.614 3.860 0 50 JHAA CC1(C)CC(=O)c2c(O)cc(OCC(=O)N3CCCC4=C[C@H]5C[C@H](CN6CCCC[C@H]56)[C@@H]43)cc2O1 257198767 IBBOWHCQFLNGOV-CIVIXNTOSA-N 480.605 3.936 0 50 JHAA biogenic COc1ccc([C@H](CC(=O)N[C@H]2CCc3ccccc3NC2=O)c2cc3c(cc2O)OCO3)cc1 824654572 NGIAZJMNMQPBHR-UGKGYDQZSA-N 474.513 3.721 0 50 JHAA biogenic CS(=O)(=O)c1ccc(CCC(=O)Nc2cccc(COc3ccc4c(c3)OCO4)c2)cc1 1355656174 ACRDZQHXAFBTDC-UHFFFAOYSA-N 453.516 3.969 0 50 JHAA CN(C)S(=O)(=O)N1C[C@H]2CN(Cc3ccc(Cl)s3)C[C@@]2(CCc2ccccc2)C1 1772811060 NUBUJVJJXLAIPD-NQIIRXRSSA-N 454.061 3.575 0 50 JHAA CCCCNC(=O)[C@H]1CC[C@H](Cn2c(=O)c3sccc3n(Cc3ccccc3)c2=O)CC1 1775953567 NOKNBDXPTVZMTC-MXVIHJGJSA-N 453.608 3.996 0 50 JHAA Cc1c(C)c2cc(-c3ccc4c(O)nc(=O)n(Cc5ccc6c(c5)OCO6)c4n3)c(O)c(C)c2oc1=O 2084394540 GCNFAWMBBULZQF-UHFFFAOYSA-N 499.479 3.678 0 50 JHAA Cc1ccc2c(c1)[C@@H](NC(=O)c1ccc(N3CCO[C@@H](COc4ccc(F)c(F)c4)C3)nn1)CC2 2325825054 BGPZHRYQYKODGP-XXBNENTESA-N 480.515 3.765 0 50 JHAA COc1ccc(NC(=O)CN(Cc2ccccc2F)S(=O)(=O)c2ccc(C)cc2)cc1OC 638502 XILUJIXIRWYUTP-UHFFFAOYSA-N 472.538 3.981 0 50 JHAA CCn1c(CNC(=O)c2ccc(OC)cc2)nnc1SCC(=O)Nc1cccc(SC)c1 687366 FJGYEBMNCLIZEM-UHFFFAOYSA-N 471.608 3.689 0 50 JHAA Cc1c(CN(C)C(=O)c2cc3nc4c(c(C(F)(F)F)n3n2)CCc2ccccc2-4)cnn1C 998752 KPKHDHPHLMMPDJ-UHFFFAOYSA-N 454.456 3.828 0 50 JHAA Cn1c(=O)c2c(nc(NCc3ccccc3Cl)n2Cc2cccc3ccccc23)n(C)c1=O 1109329 RBRRMKWFGZILQG-UHFFFAOYSA-N 459.937 3.901 0 50 JHAA COC(=O)C1=C(C)NC(=O)N[C@@H]1c1cccc(OCC(=O)Nc2cccc(C(F)(F)F)c2)c1 1128773 PUGHJUQRAHFNCY-LJQANCHMSA-N 463.412 3.524 0 50 JHAA O=C(c1cc2nc(-c3ccc(F)cc3)cc(C(F)(F)F)n2n1)N1CCN(C(=O)c2ccco2)CC1 2781262 PKKOULVGZHNQEC-UHFFFAOYSA-N 487.413 3.745 0 50 JHAA O=C(O)c1ccccc1-c1ccc(/C=c2\sc3nc4cc(Br)cnc4n3c2=O)o1 6549273 NMLOLMOZTQCQJF-PXNMLYILSA-N 468.288 3.573 0 50 JHAA Cc1nonc1CN(C)C(=O)[C@@H]1CC12CCN(C(=O)c1ccc(Oc3ccccc3)o1)CC2 12079623 RNDMPJHOOFYPEQ-SFHVURJKSA-N 450.495 3.664 0 50 JHAA CC(C)[C@H]1O[C@@H](c2cccc(NS(=O)(=O)c3ccc4c(c3)NC(=O)CO4)c2)OCC1(C)C 12401267 OOTVYPLDXJDINT-YADHBBJMSA-N 460.552 3.915 0 50 JHAA COc1cccc(CO[C@@H]2CN(CCc3ccccc3)C(=O)CN(C(=O)c3ccnc(Cl)c3)C2)c1 14536480 ZJSFEUATGCDLDG-XMMPIXPASA-N 493.991 3.856 0 50 JHAA COC(=O)c1c(OCCc2ccccc2F)cc(=O)n2c1CCN(Cc1ccc(F)cc1)CC2 14882596 RJQGNWIGGGWGAT-UHFFFAOYSA-N 468.500 3.593 0 50 JHAA CC(C)NC(=O)c1cn(CC2CCCCC2)cc(C(=O)N2CCN(Cc3cccc(F)c3)CC2)c1=O 14997990 YDLUYOIEXIWJRX-UHFFFAOYSA-N 496.627 3.664 0 50 JHAA O=C1C[C@@H](N2CCN(c3cccc(C(F)(F)F)c3)CC2)C(=O)N1c1cccc(Br)c1 19313577 VGZXYMBNAGPSJG-GOSISDBHSA-N 482.300 3.922 0 50 JHAA Cn1c(CN2CCOCC2)nnc1SCC(=O)Nc1ccc(C23CC4CC(CC(C4)C2)C3)cc1 19799573 MJHPMVCPXJAEPU-UHFFFAOYSA-N 481.666 3.846 0 50 JHAA COc1ccc(CN[C@H]2C[C@@H](C(=O)NCCc3ccccc3F)N(Cc3ccccc3)C2)c(OC)c1 23158819 QSRPMSANIKDPCN-IGKIAQTJSA-N 491.607 3.935 0 50 JHAA CCN(CCCNS(=O)(=O)c1c(C)cc(C)cc1C)S(=O)(=O)c1c(C)cc(C)cc1C 39145621 BMZQDECLRKFMRK-UHFFFAOYSA-N 466.669 3.916 0 50 JHAA COC(=O)[C@@H]1C[C@@H](NC(=O)c2ccccc2C(F)(F)F)CN1Cc1ccc(OC)c(C)c1C 55100407 BRDQDWOTPIXWKD-XLIONFOSSA-N 464.484 3.877 0 50 JHAA CC(C)(C)OC(=O)N1CCC(C(=O)N[C@@H]2CCCN(c3cc(-c4ccc(F)cc4)n[nH]3)C2)CC1 169753621 DYNIXLNRCUJXHD-HXUWFJFHSA-N 471.577 3.948 0 50 JHAA O=C(COC(=O)[C@H](Cc1ccccc1)N1C(=O)[C@H]2[C@H]3C=C[C@@H]([C@H]4C[C@H]43)[C@H]2C1=O)c1ccc(Br)cc1 239302489 FITCIPJZJXFNSV-FQBMDWTRSA-N 534.406 3.839 0 50 JHAA Cc1ccc(/C=c2\s/c(=C\C(=O)C(C)(C)C)n(CC(=O)N3c4ccccc4C[C@H]3C)c2=O)c(C)c1 253415890 SRDCEMXYOPJNRI-VWDZHHAZSA-N 488.653 3.729 0 50 JHAA COc1ccc([C@H](C)NC(=O)[C@@H]2CCCN(c3nccn4nc5c(c34)CCCC5)C2)cc1OC 263617243 MVWFUCOIXSOKCA-PKOBYXMFSA-N 463.582 3.719 0 50 JHAA O=C(NCCC(=O)N1CCCN(C(=O)c2c[nH]c3ccccc23)CC1)NC12CC3CC(CC(C3)C1)C2 1875257953 HTEGZFKJHOTRHY-UHFFFAOYSA-N 491.636 3.501 0 50 JHAA COc1ccc(N(CC(=O)NCc2ccccc2OC)S(=O)(=O)c2ccccc2)cc1Cl 871624 FCXKKGISHIYXJP-UHFFFAOYSA-N 474.966 3.869 0 50 JHAA CCOC(=O)c1ccccc1NC(=O)CN(c1ccc(OC)cc1)S(=O)(=O)c1ccccc1 1192823 SQQVFDREGDJTNY-UHFFFAOYSA-N 468.531 3.706 0 50 JHAA COc1ccc(CCNC(=O)COc2ccc(S(=O)(=O)Nc3ccc(C)cc3)cc2)cc1OC 2891105 FTQOGTHDCGMWKV-UHFFFAOYSA-N 484.574 3.551 0 50 JHAA CCOc1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)NC(=O)[C@@H](C)S4)CC2)cc1 9265928 ZXCGXHLYMKOKCF-OAHLLOKOSA-N 489.619 3.557 0 50 JHAA CCOc1cc(CN2CCC3(CC2)c2ccccc2[C@@H](NC(=O)CSC)[C@@H]3OC)ccc1O 11813351 CSJANEOFJUJGSW-RPBOFIJWSA-N 470.635 3.874 0 50 JHAA O=C(NC[C@@H]1OCCc2ccccc21)c1cn(C2CCCCC2)cc(C(=O)N2CCCC2)c1=O 12158078 VLFBZXDYPLFZML-DEOSSOPVSA-N 463.578 3.633 0 50 JHAA COc1cccc(C[C@@H](C2CCN(C(=O)[C@@H]3CCCN(C)C3)CC2)N(C)Cc2ccccn2)c1 12247041 WXUHSADRCYAFFF-SQHAQQRYSA-N 464.654 3.714 0 50 JHAA O=C1CN(C(=O)c2ccc3ncccc3c2)C[C@@H](OCc2cccnc2)CN1Cc1ccccc1 14530608 WYUQLGNLBNMLAK-VWLOTQADSA-N 466.541 3.700 0 50 JHAA CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC)cc3)c(=O)n2[C@H]1c1ccc(SC)cc1 16711727 NPCNOTSOLVEFNN-FGGAIWKESA-N 480.611 3.529 0 50 JHAA COc1ccc([C@@H]2Cn3cnc(C(=O)N4CCC(C(=O)Nc5ccccc5)CC4)c3CO2)cc1 169758757 FFXKUDXZZHFKAB-QHCPKHFHSA-N 460.534 3.654 0 50 JHAA Cc1ccc([C@@H]2c3sc(=O)[nH]c3S[C@@H]3[C@H]4C[C@@H]([C@@H]5C(=O)N([C@H](CC(C)C)C(=O)O)C(=O)[C@@H]54)[C@@H]23)cc1 238924322 RZEQDWUQVYCUPE-RGKKAASSSA-N 512.653 3.717 0 50 JHAA Cc1ncc2c(c1CNC(=O)c1ccc3[nH]cnc3c1)CCN(C(=O)CCc1cccs1)C2 299764012 QOJVAJFYMMIBSQ-UHFFFAOYSA-N 459.575 3.775 0 50 JHAA CC(=O)N[C@H](Cc1c[nH]c2cc(F)ccc12)C(=O)N[C@@H](CCCCC(=O)O)c1ccccc1 1875334293 ISGOWSTUUMGMQD-JTHBVZDNSA-N 453.514 3.857 0 50 JHAA Cc1ccc(-n2cc(CO[C@@H]3CCCN(C(=O)CC45C[C@H]6C[C@@H](CC(O)(C6)C4)C5)C3)nn2)cc1 1875342815 ILQMVRHKMDMUDH-LRXXMBJLSA-N 464.610 3.805 0 50 JHAA Cc1[nH]c(-c2ccc(F)cc2)nc1C(=O)N1CCCCN[C@H](c2ccccc2)CC(=O)NCCC1 2356161188 KBXZUMODTOANSM-QHCPKHFHSA-N 477.584 3.988 0 50 JHAA CCOc1ccccc1NC(=O)C[C@@H]1C(=O)Nc2ccccc2N1S(=O)(=O)c1ccc(C)cc1 627125 SXXORWBDXMHCOV-JOCHJYFZSA-N 479.558 3.939 0 50 JHAA CCOC(=O)[C@@H]1CCCN(C(=O)c2cnn3c(C(F)(F)F)cc(-c4cccs4)nc23)C1 1058829 FMHWEWUYVNMQJD-GFCCVEGCSA-N 452.458 3.892 0 50 JHAA CCOC(=O)c1ccc(NC(=O)[C@@H](C)NC(=O)c2ccccc2NC(=O)c2ccccc2)cc1 1176302 YDMOCZLZAHSMME-QGZVFWFLSA-N 459.502 3.873 0 50 JHAA COc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3cccc(Br)c3)CC2)cc1C 2861450 QWILNJVQMGKKNI-UHFFFAOYSA-N 467.385 3.806 0 50 JHAA CS(=O)(=O)Nc1cccc(C2=NN(S(=O)(=O)c3ccccc3)[C@H](c3cccs3)C2)c1 8666806 YHSVZPYZYQJCEP-IBGZPJMESA-N 461.590 3.660 0 50 JHAA CCOc1ccc2nc(N3CCC[C@H](C(=O)N4CCN(c5ccccc5OC)CC4)C3)nc(C)c2c1 11841460 FFBREORPHWPTLN-NRFANRHFSA-N 489.620 3.911 0 50 JHAA COC(=O)CC[C@H]1CN(Cc2cc(OC)cc(OC)c2)CC[C@H]1N1CCN(c2ccccc2F)CC1 11881787 FTRFBTCMQZFSBW-BKMJKUGQSA-N 499.627 3.809 0 50 JHAA CC[C@@H]1CCCCN1C(=O)c1cn(Cc2cccc(OC)c2)cc(C(=O)NCc2ccco2)c1=O 11909046 OVUDDWGNJHUQEC-HXUWFJFHSA-N 477.561 3.833 0 50 JHAA COc1ccc(C(=O)N2CCC3(CC2)C[C@@H]3C(=O)NCC2(c3ccccc3)CCOCC2)cc1F 12037156 FPMWCGUGMRQLDG-JOCHJYFZSA-N 480.580 3.941 0 50 JHAA CCc1nc2cc(C(=O)N(CCOC)C(C)C)cc(NC(=O)c3ccccc3OC)c2n1C 12097184 VOJWHTDXVPYQGI-UHFFFAOYSA-N 452.555 3.894 0 50 JHAA O=C(c1csc2c1CCCC2)N1CCC2(CC1)C[C@@H]2C(=O)N1CCN(c2ccccn2)CC1 12329748 HGZHDSKUAXUSKE-OAQYLSRUSA-N 464.635 3.613 0 50 JHAA COc1ccc([C@@H]2NC(=O)N[C@](O)(C(F)(F)F)[C@@H]2C(=O)c2ccc(Br)cc2)cc1 13765911 MEYUZTHDFLEREK-RLFYNMQTSA-N 473.245 3.562 0 50 JHAA CCOC(=O)c1nn(Cc2ccccn2)c2c1CN(C(=O)Cc1csc(-c3ccccc3)n1)CC2 14533069 NSVFULQYEALRQO-UHFFFAOYSA-N 487.585 3.754 0 50 JHAA CN1C(=O)C[C@@](CC(=O)N2CCC[C@H](OCc3ccccc3)C2)(c2ccccc2Cl)C1=O 15005019 PSEZVMXAHIROQZ-UQBPGWFLSA-N 454.954 3.564 0 50 JHAA O=C(O)CCNC(=O)c1ccc(NC(=O)/C(=C\c2ccccc2Cl)NC(=O)c2ccco2)cc1 16319897 JPIADCBEUWCQFS-XMHGGMMESA-N 481.892 3.547 0 50 JHAA CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC)cc3)c(=O)n2[C@@H]1c1ccc(SC)cc1 16711725 NPCNOTSOLVEFNN-VOSMRYOYSA-N 480.611 3.529 0 50 JHAA CCc1ccc2oc(=O)cc(CN3CCN(CC(=O)Nc4ccc(OC)c(Cl)c4)CC3)c2c1 20213133 MLLPBBDHDIYPNW-UHFFFAOYSA-N 469.969 3.774 0 50 JHAA c1ccc(Cn2c(SCCN3CCOCC3)nnc2C2CCN(Cc3ccco3)CC2)cc1 20255611 ADYBONYWUCGLMS-UHFFFAOYSA-N 467.639 3.723 0 50 JHAA O=C(NCc1cccnc1)[C@@H]1C[C@H](NCc2cccc(F)c2)CN1Cc1ccc(Cl)cc1 32561778 ZTQOMVTYWWJHPW-ZEQRLZLVSA-N 452.961 3.923 0 50 JHAA COc1ccc(CNC(=O)C2CCN(C(=O)c3ncn4c3CO[C@@H](c3ccc(C)cc3)C4)CC2)cc1 169758917 PHGPWQYYBWTSOW-RUZDIDTESA-N 488.588 3.640 0 50 JHAA CCOc1cc(S(=O)(=O)N2CCN(c3ccc(C)c(C)c3)CC2)ccc1Br 225539866 OAKBAKZUDHUONB-UHFFFAOYSA-N 453.402 3.976 0 50 JHAA COc1ccc([C@@H]2NC(=O)N[C@](O)(C(F)(F)F)[C@H]2C(=O)c2ccc(Br)cc2)cc1 238901708 MEYUZTHDFLEREK-RVKKMQEKSA-N 473.245 3.562 0 50 JHAA Cc1ccc(C(=O)COC(=O)c2cccc(N3C(=O)[C@H]4[C@H]5C=C[C@@H]([C@H]6C[C@H]65)[C@H]4C3=O)c2)cc1C 239235912 WYWSVRPYAIQZIA-IJPOMDLSSA-N 455.510 3.901 0 50 JHAA Cc1oc2cc3oc(=O)c(CC(=O)NC[C@H]4CC[C@H](C(=O)NCCC(=O)O)CC4)c(C)c3cc2c1C 245325550 FPHYQHSVHCVLJC-IYARVYRRSA-N 496.560 3.520 0 50 JHAA O=C(C1CCN(c2nccn3nc4c(c23)CCCC4)CC1)N1CCN(c2cccc(Cl)c2)CC1 263617558 OJMATDCUROXLIU-UHFFFAOYSA-N 479.028 3.827 0 50 JHAA CC(=O)N1CCc2cc(NC(=O)[C@@H]3Cc4ccccc4CN3S(=O)(=O)c3ccc(C)cc3)ccc21 492527080 KPKCLGFXTPTQMH-SANMLTNESA-N 489.597 3.658 0 50 JHAA COc1ccc(CN2CCC(NC(=O)CC3(c4oc(C)cc(=O)c4O)CCSCC3)CC2)cc1 1776111896 WIIFTLWRWJIOSP-UHFFFAOYSA-N 486.634 3.598 0 50 JHAA C[C@@H](NS(=O)(=O)c1ccc(N[C@@H](CO)c2ccc(Br)c(F)c2)c(F)c1)C1CC1 1875342834 JBMCWJLHESBRSN-WYRIXSBYSA-N 475.355 3.950 0 50 JHAA COc1ccc(-c2cc(C(=O)Nc3ccc(S(N)(=O)=O)cc3)c3ccccc3n2)c(OC)c1 670573 HUCGCFVNPZYGSR-UHFFFAOYSA-N 463.515 3.819 0 50 JHAA COC(=O)c1ccc(NC(=O)CN(c2cccc(Cl)c2)S(=O)(=O)c2ccc(OC)cc2)cc1 1127202 UWSNPNOVKOANRU-UHFFFAOYSA-N 488.949 3.969 0 50 JHAA COC(=O)C1=CN([C@@H](CC(C)C)C(=O)OC)C=C(C(=O)OC)C1c1ccc(Br)cc1 1155923 XIDLJSJYTFBDQP-SFHVURJKSA-N 480.355 3.550 0 50 JHAA COCCCN1C(=O)/C(=C\c2cnn(C)c2)N=C1SCC(=O)Nc1cccc2ccccc12 2785836 BXBUPZKRBNQXAT-FYJGNVAPSA-N 463.563 3.521 0 50 JHAA COC(=O)c1cc(CNC(=O)COc2ccccc2)cc(NS(=O)(=O)c2ccccc2Cl)c1 12150247 XHDVLEGFCBZMIX-UHFFFAOYSA-N 488.949 3.623 0 50 JHAA CCn1c(-c2ccccc2F)nc2cc(NC(C)=O)cc(C(=O)N[C@H](CCSC)C(=O)OC)c21 12151546 MTIUOSSLDNFIIH-LJQANCHMSA-N 486.569 3.845 0 50 JHAA C[C@H](NC(=O)c1ccc(F)cc1)c1nnc(SCC(=O)Nc2nc3ccccc3s2)n1C 12384002 KQWUAWMJLRSUDI-LBPRGKRZSA-N 470.555 3.786 0 50 JHAA CCCCNC(=O)c1cn(C2CCCCC2)cc(C(=O)N[C@H]2CCN(Cc3ccccc3)C2)c1=O 12572971 XTTHIFCITTYTIM-QFIPXVFZSA-N 478.637 3.888 0 50 JHAA O=C1CC[C@](CCC(=O)N2CCC[C@H](C(=O)c3ccccc3)C2)(Cc2ccc3c(c2)OCO3)N1 14984416 HJEAIIRSJCPYTA-IDISGSTGSA-N 462.546 3.508 0 50 JHAA O=C(NCCC(c1ccccc1)c1ccccc1)[C@H]1CC12CCN(C(=O)c1ccc[n+]([O-])c1)CC2 14994360 COSLHWBJNQGKBE-AREMUKBSSA-N 469.585 3.901 0 50 JHAA O=C1C[C@H](N2CCC(c3nc4ccccc4s3)CC2)C(=O)N1Cc1ccc(N2CCCC2=O)cc1 15307484 PGDSGUAUQSECHG-QFIPXVFZSA-N 488.613 3.930 0 50 JHAA CCCOc1ccc(/C=c2/sc3n(c2=O)[C@H](c2cccs2)C(C(=O)OCC)=C(C)N=3)cc1 16700108 GBJLVLCBVMOTNG-CKNGIZQFSA-N 468.600 3.649 0 50 JHAA CS(=O)(=O)Nc1cc(CNCc2ccccc2C(F)(F)F)cc(C(=O)N2CCCCC2)c1 55244951 MSZITDCZKPEBDN-UHFFFAOYSA-N 469.529 3.993 0 50 JHAA C[C@@H](c1nccs1)N1C(=O)c2cccc(N3CCN(Cc4ccc(F)cc4)CC3)c2C1=O 67561387 BGIYKYWEFDUDRM-INIZCTEOSA-N 450.539 3.962 0 50 JHAA C[C@@H]1CCC[C@@H](C)N1S(=O)(=O)c1ccsc1C(=O)NC[C@H](c1cccs1)N1CCOCC1 230087185 WFRDTKNFHQGANC-KZNAEPCWSA-N 497.708 3.565 0 50 JHAA CSCC[C@@H](NC(=O)CC[C@H]1N=C(O)N(c2ccccc2)C1=O)c1nc2ccccc2[nH]1 252479738 BLYGUSPBRCQDGS-RTBURBONSA-N 451.552 3.583 0 50 JHAA O=C(NCc1ncc(C(F)(F)F)cc1Cl)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 263640076 WKBZUDCNASCRKI-UHFFFAOYSA-N 497.326 3.623 0 50 JHAA CC(=O)c1c(O)c(C)c(O)c2c1OC1=Cc3c(c(C)nn3-c3nc4ccccc4[nH]3)C(=O)[C@@]12C 825115685 MIEUGRSSEPUTDW-VWLOTQADSA-N 456.458 3.867 0 50 JHAA biogenic Cc1nn(C)c(C)c1-c1cc(C(=O)Nc2nc(-c3ccc4c(c3)OCCCO4)cs2)n[nH]1 952962613 FMVZWHFMHRYBGE-UHFFFAOYSA-N 450.524 3.964 0 50 JHAA O=C(N[C@@H]1CCS(=O)(=O)C1)c1c(NC(=O)[C@H]2C[C@@H]2c2ccc(Cl)cc2)sc2c1CCCC2 1775977813 XGVYFZOJNUIEKX-NXHRZFHOSA-N 493.050 3.939 0 50 JHAA Cc1cc(=O)c(O)c(C2(CC(=O)NC3CCN(Cc4ccccc4)CC3)CCSCC2)o1 1776111528 CREXARBBDPANCH-UHFFFAOYSA-N 456.608 3.590 0 50 JHAA COc1ccc([C@@H]2[C@@H](C(=O)NCc3ccc(C)n(C)c3=O)CCC(=O)N2c2ccc(C)cc2)cc1 1875309419 PXLNAQSXIZZJPQ-AZGAKELHSA-N 473.573 3.811 0 50 JHAA O=C(Cn1nnn(C2CC2)c1=O)N1N=C2/C(=C\c3ccc(F)cc3)CCC[C@@H]2[C@H]1c1ccc(F)cc1 1875333673 GSBREECVLPBZCU-QEERNANQSA-N 490.514 3.876 0 50 JHAA COc1cc(C(=O)Nc2sc3c(c2C(=O)N2CCOCC2)CC[C@@H](C)C3)cc(OC)c1OC 955198 LGRYTKLPEXDQLF-CQSZACIVSA-N 474.579 3.623 0 50 JHAA Cc1ccc(S(=O)(=O)N2C(=O)CC[C@@H]2C(=O)N2CCn3c4c(c5cc(C)ccc53)CCC[C@H]42)cc1 978469 NFVSOHWMWJYZSK-DNQXCXABSA-N 491.613 3.858 0 50 JHAA CCc1c(C)sc(NC(=S)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)c1C(=O)OC 2854103 UGSYILJOOPRVEA-UHFFFAOYSA-N 467.638 3.999 0 50 JHAA COc1ccc(CNC(=O)c2ccc(Cn3c(=O)c4cccn4c4cccnc43)cc2)c(OC)c1 8589085 PFAJBNYXWFQFBW-UHFFFAOYSA-N 468.513 3.645 0 50 JHAA CCC[C@]1(C2CCN(C(=O)Cc3ccc(Cl)cc3)CC2)NC(=O)N(CC[C@H]2CCCN2C)C1=O 11967995 NKKAHKLANYCFRC-ATIYNZHBSA-N 489.060 3.696 0 50 JHAA CC(C)n1cc(C(=O)NCc2ccc(OC(F)(F)F)cc2)c(=O)c(C(=O)NC(C)(C)C)c1 12034718 IXPBVKMSIUICRA-UHFFFAOYSA-N 453.461 3.786 0 50 JHAA Cc1nn(CC(=O)N(Cc2cccc(OC[C@H]3CCOC3)c2)Cc2ccccn2)c(=O)c2ccccc12 12247300 AZUXYNNYSXWWIH-QHCPKHFHSA-N 498.583 3.744 0 50 JHAA Cc1ncsc1CCC(=O)N1CC(=O)N(C2CCCCC2)C[C@H](OCc2ccccc2)C1 14539188 NVJQNICJNKHIIA-JOCHJYFZSA-N 455.624 3.973 0 50 JHAA O=C1CN(Cc2c[nH]nc2-c2ccccc2)C[C@@H](OCc2ccccc2)CN1Cc1cccnc1 14542476 FWUULVKJMHBRRP-AREMUKBSSA-N 467.573 3.902 0 50 JHAA C[C@H]1Cc2ccccc2N1S(=O)(=O)c1cccc(C(=O)N(C)C[C@H]2COc3ccccc3O2)c1 240871432 IKMYFAPHZWVZCI-RXVVDRJESA-N 478.570 3.739 0 50 JHAA CC(=O)c1ccc(N2C(=O)[C@H]3[C@@H](C2=O)[C@H](C(=O)c2ccco2)N2C=Cc4ccccc4[C@@H]32)cc1 248377484 GTULRXCYABIVQD-UARRHKHWSA-N 452.466 3.881 0 50 JHAA CC[C@@]1(c2ccccc2)NC(=O)N(NC(=O)CN2CCc3sccc3[C@H]2c2ccccc2)C1=O 252444068 ZSIJDKSYAXACTN-BVAGGSTKSA-N 474.586 3.584 0 50 JHAA COc1ccc([C@@H](CC(=O)Nc2cc(OC)c(OC)c(OC)c2)c2c(O)cc(C)oc2=O)cc1 253471669 WZGKXWLCISWALH-GOSISDBHSA-N 469.490 3.849 0 50 JHAA O=C(CCc1nc(-c2ccc(Cl)cc2)no1)NS(=O)(=O)c1ccccc1Br 916811209 LVXGITQZVMNCJC-UHFFFAOYSA-N 470.732 3.590 0 50 JHAA CN1CCC(CCC(=O)N2CCc3cc4ccc3[C@H]2c2cccc(c2)OCCCNC(=O)CO4)CC1 952865001 KRMWLWKOUUOFCO-GDLZYMKVSA-N 491.632 3.560 0 50 JHAA N=c1nn[nH]n1-c1cccc(C(=O)NCc2cc(F)ccc2Oc2ccc(F)c(Cl)c2)c1 1176226643 CLQYGJRCYIDXTM-UHFFFAOYSA-N 456.840 3.729 0 50 JHAA CN(c1cccc(CNc2nc(Nc3ccc(O)cc3)ncc2C(F)(F)F)c1)S(C)(=O)=O 1776031981 RNSJIMRLQPNKST-UHFFFAOYSA-N 467.473 3.953 0 50 JHAA Cn1ncc2ccc(NS(=O)(=O)c3c(Br)cc4nc(O)oc4c3Cl)cc21 2325870961 WOYIMPFZNRORGD-UHFFFAOYSA-N 457.693 3.637 0 50 JHAA O=C(O)[C@H](Cc1c[nH]c2cc(F)ccc12)NC(=O)[C@H]1CCOc2ccc(Br)cc21 2325877310 OLSYIPDWLWSNTA-YJBOKZPZSA-N 461.287 3.748 0 50 JHAA C[C@@]1(C(=O)N[C@H](CNC(=O)c2coc(C(F)F)n2)c2ccccc2F)CC(c2ccccc2)=NO1 2325877558 UKQXBZVKXRKDHZ-KOSHJBKYSA-N 486.450 3.922 0 50 JHAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(F)cc3)c(=O)n2[C@@H]1c1ccccc1Cl 1839536 MTTSNMUGRVOTET-JKALPCAWSA-N 456.926 3.591 0 50 JHAA Cc1ccc(C(=O)N/C(=C\c2cccc(Oc3ccccc3)c2)C(=O)N[C@@H]2CCS(=O)(=O)C2)cc1 4502404 AZKDYKXEDCLKDE-BUTHZZEHSA-N 490.581 3.862 0 50 JHAA CCCn1c(=O)c2sccc2n2c(CCCC(=O)N3CCN(c4cccc(C)c4C)CC3)nnc12 8589727 KWRLUBGBOSZWER-UHFFFAOYSA-N 492.649 3.804 0 50 JHAA Cc1ncc2c(c1CNS(=O)(=O)c1cccs1)CCN(C(=O)/C=C/c1ccc(F)cc1F)C2 12022848 WVXJTWCDWMTXPS-FNORWQNLSA-N 489.569 3.806 0 50 JHAA CCN(CC)[C@H]1CCN(C(=O)c2cnn(-c3nccc(-c4cc(C)sc4C)n3)c2COC)C1 12039784 QFBRDGWPKYPICG-SFHVURJKSA-N 468.627 3.710 0 50 JHAA Cc1nn(C)cc1CNC(=O)c1cc(NC(=O)CC2CCCC2)cc2nc([C@H]3CCCO3)n(C)c12 12098539 BTHAHHSLCLQFFF-JOCHJYFZSA-N 478.597 3.916 0 50 JHAA O=C1CC[C@](CCC(=O)N2CCN(C(=O)c3ccco3)CC2)(Cc2ccc(-c3ccccc3)cc2)N1 12332462 YVAXDVBAJLMCRU-LJAQVGFWSA-N 485.584 3.903 0 50 JHAA Cc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)Nc3ccccc3Br)CC2)c1 13746545 BFTXOPNYXZUVHQ-UHFFFAOYSA-N 452.374 3.604 0 50 JHAA CC(C)Cn1cc(C(=O)N2CCCCC2)c(=O)c(C(=O)N2CCN(C/C=C/c3ccccc3)CC2)c1 15003893 TYNNGTOSFIDJDD-FMIVXFBMSA-N 490.648 3.602 0 50 JHAA COC(=O)c1ccc2c(c1)NC(=O)CN2C(=O)C[C@H](NC(=O)c1ccccc1Cl)c1ccccc1 1875334532 SUGKXLSQPLLUKS-FQEVSTJZSA-N 491.931 3.973 0 50 JHAA CCN1CCC[C@@H](n2cc([C@@H](C)NC(=O)[C@H](C)Oc3ccc(-c4ccccc4)cc3)nn2)C1=O 1875360234 BYOGGLWOUGKBSE-YDIMBITNSA-N 461.566 3.773 0 50 JHAA O=C(CSCC(=O)N[C@@H](C(=O)N1CCCC1)c1ccccc1)Nc1cccc(Br)c1 2325877638 WDEGQIQSYQCHKU-OAQYLSRUSA-N 490.423 3.601 0 50 JHAA COc1ccccc1N(CC(=O)N1CCc2ccccc2C1)S(=O)(=O)c1ccc(C)cc1 660572 VIQFELXATIXULK-UHFFFAOYSA-N 450.560 3.784 0 50 JHAA C[C@H](C(=O)Nc1ccc(I)cc1)N1c2cccc3cccc(c23)S1(=O)=O 1059973 GZNQXVCDQVEYRZ-GFCCVEGCSA-N 478.311 3.980 0 50 JHAA O=C(CN(C1CCCCC1)S(=O)(=O)c1ccc(Br)cc1)NCc1ccco1 1164139 CKPXWKFKEYTUPK-UHFFFAOYSA-N 455.374 3.682 0 50 JHAA COc1cccc(OC)c1C(=O)NC(=S)Nc1cc(C(F)(F)F)ccc1N1CCOCC1 2880648 ZYEMORDFTWPKOC-UHFFFAOYSA-N 469.485 3.686 0 50 JHAA COC(=O)C1=C(C)N=c2s/c(=C/c3cccc4ccccc34)c(=O)n2[C@@H]1c1ccc(OC)cc1 8915529 CXTKUEXPFSVUTP-WLGHQHAYSA-N 470.550 3.570 0 50 JHAA COCC(=O)Nc1cc(C(=O)NCCc2cccc(F)c2)c2c(c1)ncn2Cc1ccc(F)cc1 11788514 XYSBBJODUKUCIM-UHFFFAOYSA-N 478.499 3.920 0 50 JHAA COCCNC(=O)c1ccc(OC2CCN(Cc3ccc(F)c(OC)c3)CC2)c(Cl)c1 11816604 SGXAZRFWTIZMRO-UHFFFAOYSA-N 450.938 3.907 0 50 JHAA COc1ccc(-c2n[nH]cc2CN2CCC([C@]3(CCc4ccccc4)NC(=O)NC3=O)CC2)cc1 11911567 XOAHFFPYEINBFD-MHZLTWQESA-N 473.577 3.508 0 50 JHAA COc1ccccc1-c1ccnc(-n2ncc(C(=O)NCc3ccccn3)c2-c2ccco2)n1 12028239 AJBAXKUBUOHOAM-UHFFFAOYSA-N 452.474 3.923 0 50 JHAA Cc1cc(C(=O)N2CCOc3ccc(CN4CCC(Oc5cccnc5)CC4)cc3C2)nc(C)n1 12048504 QUTAHYLTMZPHBX-UHFFFAOYSA-N 473.577 3.567 0 50 JHAA CCc1nc2cc(C(=O)NCCCOc3cccnc3)cc(NC(=O)c3ccccc3OC)c2n1C 12151499 FDZOZRPFGOQGKB-UHFFFAOYSA-N 487.560 3.991 0 50 JHAA CC(C)Cn1cc(C(=O)NC(C)C)c(=O)c(C(=O)N2CCC[C@@H](c3nc4ccccc4[nH]3)C2)c1 12246207 XXJSVXNZRSPWOF-GOSISDBHSA-N 463.582 3.539 0 50 JHAA CC(=O)NCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1 13829344 NVKNRJCOVHAZDK-KRWDZBQOSA-N 499.486 3.950 0 50 JHAA COCCCN1C(=O)N(Cc2ccc(OC)cc2)C(=O)C12CCN(C[C@H]1CC=CCC1)CC2 14751695 XGMACVATOUSSSV-NRFANRHFSA-N 455.599 3.687 0 50 JHAA C[C@H](C(=O)N1CCC([C@]2(CCc3ccccc3)NC(=O)N(CCN(C)C)C2=O)CC1)c1ccccc1 14971736 DSBIXAPRVXOUNI-ZTOMLWHTSA-N 490.648 3.514 0 50 JHAA CC(=O)Nc1ccc(CN(C)Cc2nnc(SCc3ccccn3)n2C[C@H]2CCCO2)cc1 15006881 SGZLWWODEUVPGY-JOCHJYFZSA-N 466.611 3.735 0 50 JHAA Cc1ccc(C(=O)COC(=O)c2ccc(N3C(=O)[C@H]4[C@H]5C=C[C@@H]([C@H]6C[C@H]65)[C@H]4C3=O)cc2)cc1C 239229123 USXADNRLFZSHMY-IJPOMDLSSA-N 455.510 3.901 0 50 JHAA CN1C(=O)CC[C@H]1CNC(=O)N1CCC[C@]2(CCN(Cc3ccc(Cl)c(Cl)c3)C2)C1 1875302475 RWRZDOJBMMJFDK-HTAPYJJXSA-N 453.414 3.612 0 50 JHAA Cc1[nH]nc2ncc(C(=O)NC[C@H]3CC4(CCC4)CN3C(=O)c3cc(O)c4ccoc4c3)cc12 1875360912 NLYWNZJTTZJNOL-QGZVFWFLSA-N 459.506 3.533 0 50 JHAA COc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2)cc1Cl 2872220 GYFWVIIVWICZIS-UHFFFAOYSA-N 458.989 3.714 0 50 JHAA O=C(COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1Cl)Nc1ccc2c(c1)OCO2 2875556 JJHBDDJAFQMYGE-UHFFFAOYSA-N 486.933 3.838 0 50 JHAA Cc1cccc(CNC(=O)c2sc3ncnc(NC[C@H]4COc5ccccc5O4)c3c2C)n1 11913490 QOXNRHBNUSCEFY-KRWDZBQOSA-N 461.547 3.885 0 50 JHAA Cc1c(C(=O)N(CCO)Cc2ccccc2)sc2ncnc(NCCN3CCCCC3)c12 12279769 YGBBTHFUQGVNQO-UHFFFAOYSA-N 453.612 3.532 0 50 JHAA Cc1noc(C)c1CO[C@@H]1CN(Cc2c[nH]nc2-c2ccccc2)CC(=O)N(CC(C)C)C1 14542970 KFWTYRXJHGVSKV-JOCHJYFZSA-N 451.571 3.567 0 50 JHAA COc1cccc(CN2C(=O)N[C@@](C)(C3CCN(C(=O)c4sccc4Cl)CC3)C2=O)c1OC 14889050 VVGLSXBVOVCXAT-QHCPKHFHSA-N 491.997 3.782 0 50 JHAA CN(C)CC(=O)N(C)[C@@H](Cc1ccccc1)C1CCN(C(=O)CSc2ccccc2)CC1 14959995 IIDSGFOAGHMTSC-DEOSSOPVSA-N 453.652 3.649 0 50 JHAA O=C(CCOc1ccccc1)Nc1cnn(CC(=O)N2CCC(Cc3ccc(F)cc3)CC2)c1 14975420 PJJAFEZRTXUBIP-UHFFFAOYSA-N 464.541 3.911 0 50 JHAA C[C@@H](NC(=O)c1cccc(N2CCCC2=O)c1)c1nnc(SCCOc2ccc(F)cc2)n1C 14993528 XODNYEUGFKVWJV-MRXNPFEDSA-N 483.569 3.743 0 50 JHAA COc1cccc(OC[C@@H](O)CNC(=O)CCN2Cc3ccccc3O[C@H](c3ccccc3)C2)c1 14998031 ARNUQRQSDKFAQI-HOFKKMOUSA-N 476.573 3.577 0 50 JHAA O=C(c1ccc2ccccc2n1)N(Cc1ccc(OCCN2CCOCC2)cc1)C[C@H]1CCCO1 20272203 DJBJWQPNMITKFP-RUZDIDTESA-N 475.589 3.767 0 50 JHAA COc1ccc(Cn2cnc3sc4c(c3c2=O)CC[C@H](N2CCN(C3CCCC3)CC2)C4)cc1 20999029 JFJQBIYHXHIEDC-NRFANRHFSA-N 478.662 3.932 0 50 JHAA C[C@H]1CCC[C@@H](C)N1C(=O)CN1Cc2ccccc2C[C@H]1C(=O)NCCc1ccc(F)cc1 239761811 CKOASFLVIVZRQV-DFIYOIEZSA-N 451.586 3.701 0 50 JHAA Cc1nc(NC[C@@H](c2ccc(F)cc2)N2CCOCC2)c2cnn(-c3cccc(F)c3)c2n1 1875335154 UNNPUVCOXZOKQT-QFIPXVFZSA-N 450.493 3.888 0 50 JHAA CCCC(=O)c1cn(CC(=O)N2CCCCNC(=O)C[C@H]3CCCCN3CCC2)c2ccccc12 2100533731 XLOSYOQTOSSSDD-JOCHJYFZSA-N 480.653 3.997 0 50 JHAA COc1ccc(NC(=O)C2=C(C)NC(=S)N[C@@H]2c2ccc(Br)cc2)c(OC)c1 1139389 SLBXEUKKZYJKRT-GOSISDBHSA-N 462.369 3.898 0 50 JHAA O=C(Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1)c1ccc(Cn2cc(Cl)cn2)o1 2761473 XFAYZSZPQXEXAX-UHFFFAOYSA-N 462.959 3.995 0 50 JHAA O=C(Nc1cnn(COc2ccc(Br)cc2)c1)c1cc2ncc(Br)cn2n1 2809031 MHUORCXOIHFKQB-UHFFFAOYSA-N 492.131 3.740 0 50 JHAA COc1ccc(C(=O)Nc2nnc(SCC(=O)NCc3ccc(C)cc3)s2)cc1OC 2835642 QHEVKVZRKIIFJP-UHFFFAOYSA-N 458.565 3.525 0 50 JHAA Cc1ccccc1NC(=O)Cc1nnc(SCC(=O)Nc2ccc(Br)cc2F)n1C 2879634 RLDCFNVITUNDKM-UHFFFAOYSA-N 492.374 3.937 0 50 JHAA C[C@@H](NC(=O)c1ccccc1F)c1nnc(SCC(=O)Nc2nc3ccccc3s2)n1C 2879943 AEMSFMHBJUCDGP-GFCCVEGCSA-N 470.555 3.786 0 50 JHAA O=C1CCN(S(=O)(=O)c2cccc(S(=O)(=O)c3ccc(Cl)cc3)c2)[C@H]2CCCC[C@@H]12 8868071 MEHACQVQVAQTIV-UXHICEINSA-N 467.996 3.695 0 50 JHAA CCn1c(SCC(=O)Nc2cc(C)ccc2OC)nnc1[C@@H](C)NC(=O)Cc1ccc(OC)cc1 9262824 SVKCUIITGYRFIV-QGZVFWFLSA-N 497.621 3.774 0 50 JHAA CCN1C(=O)/C(=C/c2ccc(OCc3ccc(I)cc3)cc2)NC1=S 9295992 YAMJDKNWCIXAJJ-BOPFTXTBSA-N 464.328 3.948 0 50 JHAA O=C1N[C@](c2ccccn2)(C2CCN(Cc3c(F)cccc3Cl)CC2)C(=O)N1C[C@@H]1CCCO1 11912523 OSZLZYASCFSWGR-BVZFJXPGSA-N 486.975 3.712 0 50 JHAA Cc1ccc(C)c(CN2CCC([C@]3(c4ccccn4)NC(=O)N(C[C@@H]4CCCO4)C3=O)CC2)c1 11996353 GTMVPSFAOZNCTJ-WNCULLNHSA-N 462.594 3.537 0 50 JHAA COc1cccc(CN2C(=O)N[C@](C)(C3CCN(C(=O)c4ccccc4Cl)CC3)C2=O)c1OC 14881006 NIAUBLWVYMQESU-RUZDIDTESA-N 485.968 3.720 0 50 JHAA CCCc1cc(C(=O)N2CCC3(CC2)C[C@@H]3C(=O)N2CCN(C/C=C/c3ccccc3)CC2)no1 14954526 SDBNPGOQKPMGAB-JHEAYKPVSA-N 476.621 3.727 0 50 JHAA COc1ccc(-n2c(CNC(=O)c3cccc(Cn4nc(C)cc4C)c3)nnc2SC)cc1 15000526 QMRZMOYHQXVEBU-UHFFFAOYSA-N 462.579 3.789 0 50 JHAA CCCCN(C)S(=O)(=O)c1sc2c(c1C(=O)OC)CCN(Cc1ccc(O)c(Cl)c1)C2 20119520 NCXZJAVBTVFVSP-UHFFFAOYSA-N 487.043 3.873 0 50 JHAA COc1ccc(N2C(=O)C[C@@H](N(Cc3ccco3)C(=S)NCCc3ccccc3)C2=O)cc1 100609004 FFLFCAOLXGQSOH-JOCHJYFZSA-N 463.559 3.540 0 50 JHAA C[C@H](C(=O)NCCN1Cc2ccccc2O[C@@H](c2ccsc2)C1)c1n[nH]c(=O)c2ccccc12 104484979 QFFILLQJYTYKPT-GAJHUEQPSA-N 474.586 3.840 0 50 JHAA CN(C)c1cc[n+](Cc2ccc(OCCOc3ccc(C[n+]4ccc(N(C)C)cc4)cc3)cc2)cc1 223202574 SBSYTSUJNSFXCL-UHFFFAOYSA-N 484.644 3.948 0 50 JHAA COc1cc(Cl)c(C)cc1N1C(=O)[C@@H]2[C@@H]3CCCN3[C@]3(C(=O)Nc4c3ccc(C)c4C)[C@H]2C1=O 248342855 YWKFYZTUKJPRKV-XZCJXEOWSA-N 479.964 3.705 0 50 JHAA COC(=O)C[C@@H](c1ccc(OC)c(O)c1)c1c(O)cc(C)n(CCc2c[nH]c3ccccc23)c1=O 253414076 WKAUZFNQDWAQMS-FQEVSTJZSA-N 476.529 3.996 0 50 JHAA biogenic COc1ccccc1N1CCN(C(=O)[C@H](Cc2cn(C)c3ccccc23)NC(=O)OC(C)(C)C)CC1 253414141 WPDRLYUSCJBCOF-QFIPXVFZSA-N 492.620 3.972 0 50 JHAA Cc1cccc(CCc2nc(-c3ccc(-n4nc(C)cc4C)cn3)nn2[C@@H]2CCS(=O)(=O)C2)c1 1875349223 QRMBONAXDKAUIL-JOCHJYFZSA-N 476.606 3.596 0 50 JHAA CC(C)[C@@H]1CCc2nc(NC(=O)C(=O)N[C@@H](C)c3ccc(N4CCCNC4=O)cc3)sc2C1 2325878922 ALYRDGHUGZNUBN-DOTOQJQBSA-N 469.611 3.640 0 50 JHAA Cn1c(=O)[nH]c(=O)c2c1nc(SCC(=O)c1ccc(Cl)cc1)n2Cc1ccc(Cl)cc1 627146 MAHBIWLLIASOND-UHFFFAOYSA-N 475.357 3.753 0 50 JHAA O=C1C[C@H](c2ccccc2)NCCCCN(C(=O)c2cc(-n3cccn3)ccc2Cl)CCCN1 2356160400 QKFVHGMRTKRDSJ-XMMPIXPASA-N 480.012 3.989 0 50 JHAA COC(=O)c1ccccc1NC(=S)N[C@H](NC(=O)c1ccccc1OC)C(Cl)(Cl)Cl 3106159 LCITXRZQJHQKPY-KRWDZBQOSA-N 490.796 3.895 0 50 JHAA Cc1ccc(S(=O)(=O)[C@H](CNS(=O)(=O)c2cc(F)ccc2F)c2cccs2)cc1 8601934 IHLUHYGBFATNFG-LJQANCHMSA-N 457.545 3.828 0 50 JHAA Cc1cn2c(=O)cc(COC(=O)c3ccc(NC(=O)[C@H](C)Oc4ccccc4)cc3)nc2s1 8607145 DKFGDDIGWJLNRC-INIZCTEOSA-N 463.515 3.827 0 50 JHAA COc1ccc(CCNC(=O)CSc2nnc(NC(=O)/C=C/c3ccccc3)s2)cc1OC 9428660 NOSPBLGRHUMRJV-PKNBQFBNSA-N 484.603 3.658 0 50 JHAA COc1cc(C(=O)N2CCN(C(=O)C(c3ccccc3)c3ccccc3)CC2)cc(OC)c1OC 9891836 DUZHJKRTNLOIOH-UHFFFAOYSA-N 474.557 3.829 0 50 JHAA COc1cccc(NC(=O)CN(C2CCCCC2)S(=O)(=O)c2ccc(OC)c(OC)c2)c1 9892642 AKJMOTLLVIGUTB-UHFFFAOYSA-N 462.568 3.675 0 50 JHAA CC[C@@H](C)C(=O)N1CCc2c(sc(S(=O)(=O)Nc3ccccc3C)c2C(=O)OC)C1 11963569 NAACHMRDLLGNMR-CYBMUJFWSA-N 450.582 3.575 0 50 JHAA CCc1ccccc1-n1c(S)nnc1CSc1nnc(-c2ccn(C)n2)n1C[C@@H]1CCCO1 2793339 SFMFZHNRNFRTGZ-INIZCTEOSA-N 482.639 3.582 0 50 JHAA CC(C)Cn1nc(C(=O)NCc2cccnc2)c2c1CCN(C(=O)c1cc3ccccc3o1)C2 14534662 JXUGYRFICASKLL-UHFFFAOYSA-N 457.534 3.809 0 50 JHAA O=C1c2cccc(N3CCN(C/C=C/c4ccco4)CC3)c2C(=O)N1Cc1ccc2c(c1)OCO2 14883719 UNPMYGABRQDWMW-DUXPYHPUSA-N 471.513 3.640 0 50 JHAA COC(=O)c1ccccc1NC(=O)COc1ccc(S(=O)(=O)Nc2ccccc2C)cc1 16393631 PYYPMFUBFZHBRB-UHFFFAOYSA-N 454.504 3.600 0 50 JHAA C[C@H](NC(=O)c1ccc(-n2cc(NC(=O)C3CCOCC3)cn2)cc1)c1cnn(-c2ccccc2)c1 19608364 PCERHARGABEYOZ-IBGZPJMESA-N 484.560 3.914 0 50 JHAA COc1cc(=O)n2c(c1C(=O)N(C)[C@H](C)c1ccco1)CCN(Cc1cc(F)cc(F)c1)CC2 19742826 CVJGHWCTBWDJLG-MRXNPFEDSA-N 471.504 3.620 0 50 JHAA CCOC(=O)[C@H]1CCCCN1C(=O)COc1ccc(-c2ccc(F)cc2)cc1CN1CCN(C)CC1 19865284 LVXFKGHIGCXUGB-RUZDIDTESA-N 497.611 3.563 0 50 JHAA Cc1ccc2c(c1)C(=O)NCCN(Cc1ccc(Cl)c(Cl)c1)CCCC(=O)NCCO2 1857709115 GIICDFZVHUHIEM-UHFFFAOYSA-N 464.393 3.823 0 50 JHAA CS(=O)(=O)Nc1ccc(S(=O)(=O)N[C@@H](c2ccccc2)c2ccc(Cl)cc2)cc1F 1875327254 RQRDVOQDSIDYLY-FQEVSTJZSA-N 468.959 3.919 0 50 JHAA CCN(CC)S(=O)(=O)c1ccc(OC)c(NC(=O)[C@H](C)Oc2ccc3c(C)cc(=O)oc3c2)c1 8717300 SPQILRTXEOLYJA-INIZCTEOSA-N 488.562 3.547 0 50 JHAA O=C(c1cc(-c2cccs2)cc(-n2cnnn2)c1)N1CCN([C@H]2CCc3ccccc3C2)CC1 11868145 BLBLQDAMLCVJRP-QHCPKHFHSA-N 470.602 3.706 0 50 JHAA COc1cc(CNC(=O)[C@@H]2CCCN(c3nc(C)c4ccc(C)cc4n3)C2)cc(OC)c1OC 12097170 JIMAKDBRVLUILC-LJQANCHMSA-N 464.566 3.805 0 50 JHAA COCCO[C@H]1[C@H](NC(=O)C(C)C)c2ccccc2C12CCN(C(=O)Cc1ccsc1)CC2 15072482 ZDNAKZFAHOPQBA-RPWUZVMVSA-N 470.635 3.710 0 50 JHAA CCOc1ccccc1N1CCN(C(=O)C2CCN(Cc3cc(OC)ccc3OC)CC2)CC1 22241823 HMBAPKIKXNFMNG-UHFFFAOYSA-N 467.610 3.663 0 50 JHAA O=C1[C@@H]2[C@@H](C(=O)N1c1ccc(OS(=O)(=O)c3ccc(Br)cc3)cc1)[C@H]1C=C[C@H]2C1 101227484 PZCLONLQPRLFED-OYUDYFSCSA-N 474.332 3.528 0 50 JHAA CC(=O)[C@@H]1[C@H](C(=O)c2cccnc2)[C@@]2(C(=O)Nc3ccccc32)[C@@H]2C=Cc3cc(F)ccc3N12 226836693 KAEOTRDEZHXOGW-VNAWGFGGSA-N 453.473 3.783 0 50 JHAA COc1ccc([C@@H](CNC(=O)CC[C@H]2NC(=O)c3ccccc3NC2=O)c2c[nH]c3ccccc23)cc1 886025351 IZOQMVDCLMTZBW-ATIYNZHBSA-N 496.567 3.956 0 50 JHAA O=C(N[C@@H]1CCS(=O)(=O)C1)c1c(NC(=O)[C@@H]2C[C@@H]2c2ccc(Cl)cc2)sc2c1CCCC2 1775977808 XGVYFZOJNUIEKX-KBAYOESNSA-N 493.050 3.939 0 50 JHAA Cc1ccc(S(=O)(=O)NC(=O)c2cccc(Cn3ccc(C(F)(F)F)n3)c2)c2ncccc12 2325853347 MLWDSCNUQKFEFW-UHFFFAOYSA-N 474.464 3.926 0 50 JHAA COc1ccc(S(=O)(=O)N(CC(=O)N2CCCCCC2)c2cc(Cl)ccc2OC)cc1OC 879924 KMBTVNDKOILXBI-UHFFFAOYSA-N 497.013 3.964 0 50 JHAA Cc1nc2sc3c(c2c(=O)n1NC(=O)c1nn(C)cc1Br)CC[C@H](C(C)(C)C)C3 2777925 QEOBTAZISMPOGD-NSHDSACASA-N 478.416 3.797 0 50 JHAA Cc1cc(Cl)ccc1N(CC(=O)Nc1ccc(C(N)=O)cc1)S(=O)(=O)c1ccccc1 2991200 WLDFVJCIKOCAJN-UHFFFAOYSA-N 457.939 3.581 0 50 JHAA O=C(CSc1nc(Nc2ccccc2)nc(N2CCOCC2)n1)Nc1nc2ccccc2s1 9186341 KTQWQKUHIMANLS-UHFFFAOYSA-N 479.591 3.792 0 50 JHAA Cn1c(CCNC(=O)[C@H]2CC23CCN(C(=O)c2cccc(Cl)c2F)CC3)nc2ccccc21 11911828 HRMYBBIPJROMQJ-QGZVFWFLSA-N 468.960 3.967 0 50 JHAA COc1cc2c(cc1OC)CN(Cc1cccc(O[C@@H](C)CNC(=O)c3cccnc3)c1)CC2 12097179 PVUNZFDMRILEEA-IBGZPJMESA-N 461.562 3.854 0 50 JHAA O=C1CC[C@](CCC(=O)N2CCC[C@H]2c2nc3cc(F)ccc3[nH]2)(Cc2ccc3c(c2)OCO3)N1 12150923 CHZGWHIYPIDZHT-FNZWTVRRSA-N 478.524 3.766 0 50 JHAA COc1ccccc1Cn1cc(C(=O)NCCC(C)C)c(=O)c(C(=O)N(C)[C@H](C)c2nccs2)c1 12328691 UQWVGFMCOCCCJB-GOSISDBHSA-N 496.633 3.971 0 50 JHAA C[C@H](NC(=O)C1CCN(C(=O)c2ncn3c2CO[C@H](c2ccccc2)C3)CC1)c1ccccc1 169758720 MRBSEWSQWAMPEE-CYFREDJKSA-N 458.562 3.884 0 50 JHAA CN(CCN(C)C(=O)c1csc(-c2ccccn2)n1)C(=O)c1csc(-c2ccccn2)n1 195745921 LDKUFRRURBUDGN-UHFFFAOYSA-N 464.576 3.568 0 50 JHAA CC[C@H](C)[C@H](NC(=O)N1c2ccccc2N=C(O)[C@H]1C(C)C)C(=O)N[C@H](CCSC)C(=O)O 253488059 WEDOAJAGPMLNBD-QNDJGXFYSA-N 478.615 3.566 0 50 JHAA C[C@@H]1Cn2nc(-c3nc(Cc4cccnc4)nn3C[C@@H]3CCCCO3)cc2CN1C(=O)OC(C)(C)C 1875348695 ZIERYTGKZQTHJW-NQIIRXRSSA-N 493.612 3.836 0 50 JHAA Cc1nnc([C@H](NC(=O)Cc2csc(Nc3ccc(Cl)cn3)n2)c2ccccc2)n1C 1875350444 NEBSWKXZTXAYAM-LJQANCHMSA-N 453.959 3.820 0 50 JHAA CCN1CCC[C@H](n2cc([C@@H](C)NC(=O)[C@H](C)Oc3ccc(-c4ccccc4)cc3)nn2)C1=O 1875360232 BYOGGLWOUGKBSE-IMWIBFENSA-N 461.566 3.773 0 50 JHAA CC(=O)Oc1cc(C(=O)N(c2ccccn2)[C@@H](C)c2ccco2)cc(OC(C)=O)c1OC(C)=O 630661 UZKXIIRNBNLCNO-AWEZNQCLSA-N 466.446 3.859 0 50 JHAA COc1cccc(C(=O)COC(=O)c2ccc3c(c2)C(=O)N(c2cccc(C(C)=O)c2)C3=O)c1 991863 ZFAKVXQRBCKKCG-UHFFFAOYSA-N 457.438 3.738 0 50 JHAA COC(=O)c1ccc(NC(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccc(C)cc2)cc1 1143048 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JHAA COc1cccc(C[C@@H](C2CCN(C(=O)c3cc4nc(C)cc(C)n4n3)CC2)N(C)C(=O)C2CC2)c1 12279717 MJDZAVCAFWPXQO-VWLOTQADSA-N 489.620 3.687 0 50 JHAA COc1ccc(Cl)cc1NC(=O)CSc1nnc([C@H](C)NC(=O)c2ccc(F)cc2)n1C 12383988 CGSJAXNPVSACKD-LBPRGKRZSA-N 477.949 3.838 0 50 JHAA Cc1cc2c(=O)n(Cc3ccco3)c(SCC(=O)Nc3ccc4c(c3)OCCO4)nc2s1 12583873 FVFCVZFSTSLKGN-UHFFFAOYSA-N 469.544 3.910 0 50 JHAA COCCn1c(C(=O)OC)c(NC(=O)c2ccco2)c2cc(NCCc3ccccc3)cnc21 14540662 CSQKLYTVGFKBMG-UHFFFAOYSA-N 462.506 3.969 0 50 JHAA COc1cc(=O)n2c(c1C(=O)NCc1cccs1)CCN(Cc1ccccc1C(F)(F)F)CC2 14879567 GOYYAOHNOOCXJK-UHFFFAOYSA-N 491.535 3.926 0 50 JHAA O=C1N[C@@](Cc2ccc(F)cc2)(C2CCN(Cc3ccc(CO)o3)CC2)C(=O)N1C1CCCC1 14881629 VDOAIFPDRTXNMW-SANMLTNESA-N 469.557 3.599 0 50 JHAA O=C(NCc1ccccc1)c1cn(C2CC2)cc(C(=O)NC2CCN(Cc3ccccc3)CC2)c1=O 15003046 DOTDHLKPKXREIY-UHFFFAOYSA-N 484.600 3.508 0 50 JHAA CC[C@@H](C)NS(=O)(=O)c1sc2c(c1C(=O)OC)CCN(C(=O)c1ccc(F)cc1Cl)C2 15072154 AZSTYPCRGDERKG-LLVKDONJSA-N 488.990 3.603 0 50 JHAA CCCSc1ncc(Cl)c(C(=O)Nc2ccc(S(=O)(=O)N3C[C@H](C)O[C@H](C)C3)cc2)n1 17779604 CHNIQWINVIPUAO-OKILXGFUSA-N 485.031 3.682 0 50 JHAA CCCCC(=O)N[C@H](NC(=S)Nc1c(C)n(C)n(-c2ccccc2)c1=O)C(Cl)(Cl)Cl 19911904 ZIKCALFIWGSRSI-QGZVFWFLSA-N 492.860 3.774 0 50 JHAA CCC[C@@]1(C2CCN(C(=O)c3cc(C)nc4ccccc34)CC2)NC(=O)N(C[C@@H]2CCCO2)C1=O 20600611 GAFMGRVMUKECEF-DCFHFQCYSA-N 478.593 3.665 0 50 JHAA O=C1N[C@H](CC(=O)N2CCc3[nH]c4c(Br)cccc4c3C2)C(O)=Nc2ccccc21 252537006 KCXAAEUGYJRSPU-GOSISDBHSA-N 467.323 3.605 0 50 JHAA O=S(=O)(c1ccccc1)[C@H]1[C@@H]2C[C@H]([C@H]1S(=O)(=O)c1ccccc1)[C@@]13C[C@]21[C@H]1C=C[C@H]3C1 257358054 RJVXYGIQOOJQQU-YQTFUFSXSA-N 452.597 3.904 0 50 JHAA CC(C)[C@H](NC(=O)CO/N=C1/C=C2CC[C@@H]3[C@@H]4CC[C@@H](O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1)C(=O)O 257372829 LTZTXAMQQZBEQH-JBAGHDGZSA-N 460.615 3.908 0 50 JHAA O=C(Nc1nc2c(s1)C(=O)C[C@@H](C(=O)NCc1nc(-c3ccccc3)cs1)C2)c1ccncc1 299768015 DZGJUKYKPFKPLC-INIZCTEOSA-N 489.582 3.975 0 50 JHAA CCOC(=O)N1CCC(NC(=O)[C@@H]2CC23CCN(Cc2ccc4cccnc4c2)CC3)CC1 299769028 IEMDROBQDIVWBD-QFIPXVFZSA-N 450.583 3.574 0 50 JHAA N=c1c(S(=O)(=O)c2ccccc2)c2[nH]c3ccccc3nc-2n1CCOC(=O)c1ccc(F)cc1 334158184 WBNKEOQLSFANPZ-UHFFFAOYSA-N 490.516 3.778 0 50 JHAA CCC[C@@H](C(=O)OC)C(=O)N1CCC(CCCCCn2cc(-c3cc(OC)ns3)nn2)CC1 1875337729 DHLGLSAKAMAETL-GOSISDBHSA-N 477.631 3.799 0 50 JHAA CCCc1c(C(=O)N(C)Cc2ccccc2CNC(=O)c2cc(C(C)(C)C)no2)cnn1C 1875343800 VEYDIZQWBDLNPS-UHFFFAOYSA-N 451.571 3.860 0 50 JHAA O=S(=O)(Nc1ccccc1-c1nnc(N2CC3CC2C3)n1C[C@H]1CCCO1)c1cccs1 2325839746 CUJUCNILVIBOKJ-OFLPRAFFSA-N 471.608 3.585 0 50 JHAA COc1cccc2cc(C(=O)C[C@]3(O)C(=O)N(Cc4ccccc4)c4ccccc43)c(=O)oc12 1127997 CCNUXFSTWRLTEQ-HHHXNRCGSA-N 455.466 3.809 0 50 JHAA COC(=O)[C@H](CCSC)NC(=O)c1ccc(CNCc2c[nH]cn2)cc1-c1ccccc1C 3933043 KZCMMZOLCBZLNG-QHCPKHFHSA-N 466.607 3.699 0 50 JHAA CC(C)(C)C(=O)N[C@H](NC(=S)Nc1sc2c(c1C(N)=O)CCCC2)C(Cl)(Cl)Cl 4177582 ISLVGJJXZFNVBV-CYBMUJFWSA-N 485.890 3.871 0 50 JHAA COc1ccccc1NC(=O)c1cc(C(=O)Nc2ccccc2OC)cc(N2C(=O)CCC2=O)c1 8683726 ILSWJQWVPUEEFX-UHFFFAOYSA-N 473.485 3.862 0 50 JHAA COc1ccc([C@H]2N[C@@H](C(=O)O)Cc3c2[nH]c2ccccc32)cc1Cn1nnc2ccccc21 8837255 RLNKKIKRXDRZKK-ZJSXRUAMSA-N 453.502 3.658 0 50 JHAA biogenic CCOc1cc(/C=c2/sc3nc4ccccc4n3c2=O)ccc1OS(=O)(=O)c1ccc(C)cc1 9424759 OUFBKYMFLAASMS-HZHRSRAPSA-N 492.578 3.932 0 50 JHAA COc1ccc(S(=O)(=O)N(CC(=O)N[C@@H](C)c2ccccc2)C2CCCCC2)cc1OC 9892627 LUGUUQHVGSGRLI-SFHVURJKSA-N 460.596 3.905 0 50 JHAA Cc1cc(Cl)ccc1O[C@@H](C)C(=O)N1CCC([C@@]2(Cc3ccccc3F)NC(=O)NC2=O)CC1 11787412 QSJNHDQKKGJLMQ-IVCQMTBJSA-N 487.959 3.614 0 50 JHAA Cc1cc(Cl)ccc1O[C@H](C)C(=O)N1CCC([C@]2(Cc3ccccc3F)NC(=O)NC2=O)CC1 11787413 QSJNHDQKKGJLMQ-CPJLOUKISA-N 487.959 3.614 0 50 JHAA CCOC(=O)[C@@H]1CCCCN1C(=O)c1c(CC2CCCC2)n(Cc2cccnc2)c(C)cc1=O 11790194 XMUYKYVVHZUVHR-QFIPXVFZSA-N 465.594 3.891 0 50 JHAA Cc1cc(C(=O)N2CCC([C@@]3(Cc4ccc(F)cc4)NC(=O)N(CC4CC4)C3=O)CC2)c(C)o1 12157659 KSKRPVHKQPHTOL-AREMUKBSSA-N 467.541 3.831 0 50 JHAA COc1ccccc1-n1c(=O)n(CC(=O)Nc2ccc(C)cc2Cl)c(=O)c2c(C)cc(C)nc21 12447183 HQVXBBPPBBAYHD-UHFFFAOYSA-N 478.936 3.773 0 50 JHAA COc1ccccc1CNC(=O)c1cn(C[C@@H]2CCCO2)cc(C(=O)NC2CCCCCCC2)c1=O 12453208 HXZCUNBYFMYXCO-QFIPXVFZSA-N 495.620 3.809 0 50 JHAA O=C(O)CCCNC(=O)/C(=C\c1ccc(Cl)cc1)NC(=O)c1ccc(Br)cc1 13124919 DRKNZYJLNHTDTL-SFQUDFHCSA-N 465.731 3.854 0 50 JHAA O=C(NCc1nccs1)c1nn(CC2CC2)c2c1CN(Cc1c[nH]nc1-c1ccccc1)CC2 14539561 FABJHOBUMSZWBC-UHFFFAOYSA-N 473.606 3.628 0 50 JHAA CN(C)CCNC(=O)c1ccc(OC2CCN(C(=O)C3CCCCCC3)CC2)c(Cl)c1 14958495 AGUCEFMBVBVZET-UHFFFAOYSA-N 450.023 3.972 0 50 JHAA O=C(c1cc(-c2ccccc2)no1)N1CCC2(CC1)C[C@H]2C(=O)N1CCN(c2ccccc2)CC1 14998447 SQDLYXGZPVECRL-QHCPKHFHSA-N 470.573 3.933 0 50 JHAA Cc1cnc(SCCN2CCOCC2)nc1[C@@H]1CCCN(C(=O)c2ccc3cc[nH]c3c2)C1 19741409 VSVQDBFUULKHNE-OAQYLSRUSA-N 465.623 3.710 0 50 JHAA Nc1nnc(SCC(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)n1-c1ccccc1 19922879 HJEYPMCGSLJHMO-UHFFFAOYSA-N 484.629 3.875 0 50 JHAA COc1ccc([C@@H]2[C@@H]3C(=O)N(c4cccc(C)c4)C(=O)[C@@H]3ON2c2ccccc2)c(C(=O)O)c1OC 136328446 XIPJFVLQFHAEMC-WMTXJRDZSA-N 488.496 3.762 0 50 JHAA Cc1cccc(CNC(=O)C2CCN(C(=O)c3ncn4c3CO[C@H](c3ccccc3)C4)CC2)c1 169758544 OMMSUSXUINYFDK-DEOSSOPVSA-N 458.562 3.632 0 50 JHAA Cc1ccc(CNC(=O)C2CCN(C(=O)c3ncn4c3CO[C@@H](c3ccccc3)C4)CC2)cc1 169758681 RXUCTWKUXUWAJM-XMMPIXPASA-N 458.562 3.632 0 50 JHAA CCOC(=O)c1sc2cccc(F)c2c1S(=O)(=O)N1CCN(c2ccc(C(C)=O)cc2)CC1 263618930 WEZJVERQXJNGAK-UHFFFAOYSA-N 490.578 3.931 0 50 JHAA Brc1cccc(-n2ncc3c(NCc4ccc(Cn5cncn5)cc4)ncnc32)c1 1775997438 IBLLOVDPLOZASA-UHFFFAOYSA-N 461.327 3.830 0 50 JHAA CCOC(=O)[C@@H](C)NC(=O)c1ccc(NC(=O)N2CC[C@](F)(c3cccc(OC)c3)C2)cc1F 1875311448 ZJXJHCFJUBMRRQ-OYLFLEFRSA-N 475.492 3.618 0 50 JHAA O=C(NS(=O)(=O)c1ccc2ncsc2c1)[C@@H]1CCCN1C(=O)c1cc(Cl)ccc1Cl 2325828077 YGZJBYVHFWDTRQ-INIZCTEOSA-N 484.386 3.713 0 50 JHAA CCOC(=O)c1ccc(NC(=O)CCCc2nc(-c3cc(OC)c(OC)c(OC)c3)no2)cc1 8612571 YIWQHKGWWGKSTP-UHFFFAOYSA-N 469.494 3.901 0 50 JHAA COCCCN1C(=O)C[C@](CC(=O)NCc2cc(F)cc(C(F)(F)F)c2)(c2ccccc2C)C1=O 11783261 DLWUQJSFKZTAFE-XMMPIXPASA-N 494.485 3.893 0 50 JHAA COC(=O)[C@@H]1CCCN1C(=O)c1cnn(-c2ncc(C)c(-c3ccc(F)cc3)n2)c1C(C)C 11788888 SFJFOSHNFBVSGU-IBGZPJMESA-N 451.502 3.678 0 50 JHAA CC(C)(C)CC(=O)N1CCC([C@@]2(c3ccccn3)NC(=O)N(CCc3cccs3)C2=O)CC1 11790487 RJJREUIVDLTNBR-VWLOTQADSA-N 468.623 3.808 0 50 JHAA Cc1nc(C(=O)N2CCC([C@]3(Cc4cccc(F)c4)NC(=O)N(CC(C)C)C3=O)CC2)cs1 12097109 DZEFLKMEKTVRCV-DEOSSOPVSA-N 472.586 3.632 0 50 JHAA COCc1c(C(=O)N2CCC(N3CCCCC3)CC2)cnn1-c1ncc2c(n1)-c1ccccc1CC2 12191403 RYWAKFDQBXHQII-UHFFFAOYSA-N 486.620 3.665 0 50 JHAA COCCNc1ncnc2sc(C(=O)NCCN3CCC(c4ccccc4)CC3)c(C)c12 12457320 ZYGCMGXOXXJIGZ-UHFFFAOYSA-N 453.612 3.667 0 50 JHAA CCC[C@]1(C2CCN(C(=O)c3cccc4ccccc34)CC2)NC(=O)N(C[C@@H]2CCCO2)C1=O 14878994 YIHVJTVBFBEZHO-KDYSTLNUSA-N 463.578 3.962 0 50 JHAA CCC[C@@]1(C2CCN(C(=O)[C@H](C)Oc3ccccc3)CC2)NC(=O)N(Cc2ccco2)C1=O 14879290 SJCOKVPLKGWLBP-BVZFJXPGSA-N 453.539 3.576 0 50 JHAA Cc1csc([C@H](C)N(C)C(=O)C[C@@]2(c3ccccc3C)CC(=O)N(Cc3cccnc3)C2=O)n1 14887960 QIPRGWHYKCSCTP-SIBVEZHUSA-N 476.602 3.962 0 50 JHAA COCCCN1C(=O)C[C@](CC(=O)N2CCCC[C@H]2c2cccnc2)(c2ccccc2Cl)C1=O 14888582 UZSMMYLGEYYZEO-BKMJKUGQSA-N 483.996 3.912 0 50 JHAA O=S(=O)(c1cccc2nsnc12)N1CCN(C(c2ccccc2)c2ccccc2)CC1 19792467 LNKNXDCOKTUDLB-UHFFFAOYSA-N 450.589 3.787 0 50 JHAA O=C1[C@@H]2[C@@H]3CCCN3[C@@]3(C(=O)Nc4ccc(F)cc43)[C@H]2C(=O)N1c1cc(Cl)ccc1Cl 138067034 MIZHYXVCKPFOEU-VXCZRNDOSA-N 460.292 3.564 0 50 JHAA CC(C)[C@H]1CC[C@H](C(=O)N[C@@H](Cc2ccccc2)C(=O)N2C[C@@H]3C[C@H](C2)Cn2c3cccc2=O)CC1 252516075 PXSKUBSCMWNIPS-OYHZZYGJSA-N 489.660 3.984 0 50 JHAA biogenic O[C@H](CN=c1nc(-c2ccncc2)[nH]c2ccccc12)COc1ccc(I)cc1 727432706 UMFHRPSDZGBXGR-QGZVFWFLSA-N 498.324 3.570 0 50 JHAA O=C(c1n[nH]c2c1CCCC2)N1CCCOc2cccc(c2)CC[C@H]2CCCCN2C(=O)C1 1857700963 DZXKIJWCSDWGEH-HXUWFJFHSA-N 450.583 3.527 0 50 JHAA NC(=O)[C@H](OC(=O)[C@H]1CCN(c2cc(Cl)ccc2Cl)C1=O)c1cccc(Br)c1 2325843793 PWMBLHMJYBENKE-XJKSGUPXSA-N 486.149 3.879 0 50 JHAA COc1ccccc1N(C[C@H](O)Cn1cnc2ccccc21)S(=O)(=O)c1ccc(C)cc1 895650 DLPZQAKJVGZHLH-LJQANCHMSA-N 451.548 3.610 0 50 JHAA CCN1C(=O)[C@@H]2Cc3c([nH]c4ccccc34)[C@@H](c3cc(OC)c(OC)c(OC)c3)N2C1=S 1229891 MIXRCGVCFFHVIK-LAUBAEHRSA-N 451.548 3.657 0 50 JHAA biogenic CN(Cc1ccc(F)cc1)c1ccc(OCC(=O)N2CCCN(Cc3cccc(F)c3)CC2)nn1 11997652 DACSCXUWSBVZNJ-UHFFFAOYSA-N 481.547 3.505 0 50 JHAA CC(C)N1CCC[C@@H](CNC(=O)c2ccc(OC3CCN(Cc4ccccn4)CC3)cc2)C1 12434669 MGXMZSDQJMTYCI-QFIPXVFZSA-N 450.627 3.975 0 50 JHAA O=C(C1CCN(Cc2c(F)cccc2Cl)CC1)N1CCN(Cc2ccc3c(c2)OCO3)CC1 13943734 YXCPSPNDLFAXBP-UHFFFAOYSA-N 473.976 3.764 0 50 JHAA Cn1cc(CN2C[C@@H](OCc3ccncc3)CN(C(=O)c3ccc(-c4ccccc4)cc3)CC2=O)cn1 14741228 AEWHPMWAHIPPFN-HHHXNRCGSA-N 495.583 3.552 0 50 JHAA COc1cccc(-n2cc(CN[C@@H]3CCc4c(sc5ncn(CC(C)C)c(=O)c45)C3)cn2)c1 14992439 PGRVVHCGMVDVIW-GOSISDBHSA-N 463.607 3.955 0 50 JHAA COC(=O)c1ccccc1NC(=O)CN(c1ccc(OC)cc1OC)S(=O)(=O)c1ccc(C)cc1 15769510 KVKZTIXFHMBDQM-UHFFFAOYSA-N 498.557 3.633 0 50 JHAA CCC(=O)N[C@@H](NC(=S)Nc1ccccc1I)C(Cl)(Cl)Cl 15857043 LNFFPUQZTXDGSR-JTQLQIEISA-N 480.586 3.800 0 50 JHAA O=C(c1cccs1)[C@@H]1[C@@H]2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)[C@H]2[C@H]2c3ccccc3C=CN12 245240291 PUEBTWQVHDKFPR-YCAMKHIRSA-N 484.533 3.918 0 50 JHAA COC(=O)c1c(OCCc2cccs2)cc(=O)n2c1CCN(Cc1cc(C)ccc1C)CC2 299768034 FDNUFNBFVRWJMK-UHFFFAOYSA-N 466.603 3.993 0 50 JHAA Cc1cc(C(=O)N2CCOc3ccc(CN4CCN(C)C[C@@H]4c4ccccc4)cc3C2)nc(C)n1 299774995 JMQVWTXNSUSKKM-AREMUKBSSA-N 471.605 3.617 0 50 JHAA CCN1CCN(C(=O)c2ccc(N3CCC(N[C@@H](C)c4nc5ccccc5[nH]4)CC3)cc2)CC1 299796839 OMLKTKSIYXSOIQ-FQEVSTJZSA-N 460.626 3.660 0 50 JHAA COc1cc(O)c(-c2nc(-c3ccc(O)c(OC)c3)c(-c3oc(C)cc(=O)c3O)[nH]2)c(OC)c1 1848443460 UCIKCWLNQSCTEY-UHFFFAOYSA-N 466.446 3.815 0 50 JHAA COc1ccc2cc1OCCCCN(C(=O)[C@H]1CCC(=O)NC1)CCc1c([nH]c3ccccc13)C2 1857706989 VNRVOBSJLAVARP-FQEVSTJZSA-N 475.589 3.837 0 50 JHAA COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc3c(c2)OCO3)Cc2ccccc2)cc1Cl 1062814 SVBCYNKJKRYEQL-UHFFFAOYSA-N 488.949 3.907 0 50 JHAA NC(=O)C1(N2CCCCC2)CCN(CC(=O)Nc2ccccc2Sc2ccccc2)CC1 1063940 CIWNUMRVLNMGCJ-UHFFFAOYSA-N 452.624 3.582 0 50 JHAA CC1=C(C(=O)OCc2ccccc2)[C@@H](c2cccs2)n2c(s/c(=C\c3ccco3)c2=O)=N1 1160058 XIFSEEAZPUWLPA-CNSVBDKNSA-N 462.552 3.633 0 50 JHAA Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Br)cc3)cc2)n1 1226776 LOPQQMXYHVWKSR-UHFFFAOYSA-N 461.341 3.909 0 50 JHAA CCOc1ccccc1N(CC(=O)Nc1ccc(Br)c(Cl)c1)S(C)(=O)=O 2851104 CLTJIKAHSGMNJU-UHFFFAOYSA-N 461.765 3.906 0 50 JHAA COc1ccc(N(CC(=O)NCCSc2ccccc2)S(=O)(=O)c2ccccc2)cc1OC 2860701 LBKOOCXRYSUXRK-UHFFFAOYSA-N 486.615 3.808 0 50 JHAA COc1cccc(C[C@@]2(C3CCN(Cc4ccc5cccnc5c4)CC3)NC(=O)N(C)C2=O)c1 11790635 YMIUYHGJCORUNQ-MHZLTWQESA-N 458.562 3.619 0 50 JHAA COCCN1C(=O)N(CCc2ccccc2)C2(CCN(Cc3nc4ccccc4s3)CC2)C1=O 14743059 ZCDKJDJTIAKYTF-UHFFFAOYSA-N 478.618 3.784 0 50 JHAA CCOC(=O)c1nn(CCc2scnc2C)c2c1CN(C/C=C/c1ccc(O)c(OC)c1)CC2 14743257 JMAPLYIUPSBALA-AATRIKPKSA-N 482.606 3.853 0 50 JHAA CC(C)n1cc(C(=O)N[C@@H](C)c2ccco2)c(=O)c(C(=O)N2CCN(Cc3cccc(F)c3)CC2)c1 15068016 XEGSJRCBMYIKGF-IBGZPJMESA-N 494.567 3.610 0 50 JHAA O=C(NCCc1ccccc1)[C@@H]1CC12CCN(S(=O)(=O)c1ccccc1C(F)(F)F)CC2 15070804 PICJGICUFKCQNF-IBGZPJMESA-N 466.525 3.855 0 50 JHAA CCOC(=O)C1CCN(C(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccc(Cl)cc2)CC1 16474575 PTSHCWPCYATMRN-UHFFFAOYSA-N 478.998 3.645 0 50 JHAA O[C@@H](COc1cccc2ccccc12)CN1CCN(C[C@@H](O)COc2cccc3ccccc23)CC1 19904796 LKWBMXGQWBQVQD-CLJLJLNGSA-N 486.612 3.790 0 50 JHAA in-vitro CCOC(=O)C1=C(CN2CCN(Cc3ccccc3F)CC2)N(CC)C(=O)N[C@@H]1c1ccccc1 22909924 GVFFMJWHNQICHQ-RUZDIDTESA-N 480.584 3.547 0 50 JHAA COc1ccc([C@@H]2C[C@@H](C(F)(F)F)n3nc(C(=O)N4CCN(C)CC4)c(Cl)c3N2)cc1 33837971 MASVSXSVDFFGEY-GJZGRUSLSA-N 457.884 3.593 0 50 JHAA CC(C)N1C[C@H](NCc2cccc(C(F)(F)F)c2)C[C@H]1C(=O)NCCc1ccc2c(c1)OCO2 39552202 RPIDMHWKNMDMDU-RTWAWAEBSA-N 477.527 3.734 0 50 JHAA CCN(CC)C(=O)N1CCC(C(=O)Nc2ccc(S(=O)(=O)N3CCCc4ccccc43)cc2)CC1 59759619 NLWVCNDIGZGSPS-UHFFFAOYSA-N 498.649 3.940 0 50 JHAA COc1cccc(C(=O)[C@@H]2[C@@H]3C(=O)N(C[C@@H]4CCCO4)C(=O)[C@@H]3[C@@H]3C=C(C)c4cc(C)ccc4N32)c1 137351983 JWFDDJDRUOIUDR-CBEGLIIFSA-N 486.568 3.641 0 50 JHAA Cc1cc(Cl)cc2c1NC(=O)[C@@]21[C@@H]2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@H]2[C@H]2CCCN21 245245698 GEEXJIYBFWBDSH-YDSTWLSQSA-N 456.329 3.733 0 50 JHAA Cn1c(O)nc2ncc(-c3cccc(C(=O)N4CCC(C(=O)N5CCc6ccccc65)CC4)c3)cc21 475230369 IJRUUQWIIZSIAR-UHFFFAOYSA-N 481.556 3.782 0 50 JHAA CSCC[C@H](NC(=O)CC1(c2oc(C)cc(=O)c2O)CCSCC1)c1nc(C2CC2)no1 1776111738 NVIMXCFJSCFUCJ-HNNXBMFYSA-N 479.624 3.680 0 50 JHAA CNC(=O)CC1CCN(S(=O)(=O)c2cc(C(F)(F)F)ccc2N[C@H]2CC[C@H]2C2CC2)CC1 1875342659 BKXOCSXNRVMALB-ROUUACIJSA-N 473.561 3.843 0 50 JHAA Cc1ccc(C(=O)N2CCC(C(=O)Nc3ccccc3O)CC2)cc1N1C(=O)[C@H]2CCCC[C@H]2C1=O 2325850865 KDTOAJGSQMZMKS-OYRHEFFESA-N 489.572 3.871 0 50 JHAA CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O 5706980 OCRUSZPWPXFIFZ-VXKWHMMOSA-N 451.523 3.621 0 50 JHAA in-vitro CCCc1cc(CN(C)C(=O)c2cc(NC(=O)COC)c3c(c2)nc(-c2ccccc2)n3C)n[nH]1 11838808 OBXFZZYDXLJQEP-UHFFFAOYSA-N 474.565 3.773 0 50 JHAA Cc1nc(C)c(C(=O)N2CCC([C@@]3(CCC(C)C)NC(=O)N(Cc4ccccn4)C3=O)CC2)s1 11841235 GXJRQPUTSSOWQP-RUZDIDTESA-N 483.638 3.934 0 50 JHAA CCC[C@]1(C2CCN(C(=O)c3ccc(C(=O)OC)cc3)CC2)NC(=O)N(CCc2cccs2)C1=O 11964580 UIMFOCBBQHQCSF-AREMUKBSSA-N 497.617 3.720 0 50 JHAA COc1ccc(C[C@@]2(CCC(=O)N3CCC([C@H](O)Cc4ccccc4)CC3)CCC(=O)N2)cc1OC 12098723 GJFIVYMUDIBHEI-GIGWZHCTSA-N 494.632 3.518 0 50 JHAA COc1ccc(CN2C[C@@H](OCc3cccnc3)CN(C(=O)CCc3cccs3)CC2=O)cc1 14532210 LAALGESIBVIZPP-HSZRJFAPSA-N 479.602 3.541 0 50 JHAA COc1ccc(OC)c(-c2ccnc(-n3ncc(C(=O)N4CCC(N5CCCCC5)CC4)c3C)n2)c1 14984068 RUAGPMQTNDXPSO-UHFFFAOYSA-N 490.608 3.745 0 50 JHAA CCOc1cc(CN2CCN(C(=O)COc3ccc(Br)cc3)CC2)ccc1OC 19789941 BMCKCYUMZCBZBM-UHFFFAOYSA-N 463.372 3.580 0 50 JHAA COc1ccccc1NS(=O)(=O)c1cc(C(=O)NCc2nc3ccccc3[nH]2)ccc1C 497351146 IKJDCFDDVNKLMA-UHFFFAOYSA-N 450.520 3.611 0 50 JHAA CCOc1cc2c(cc1[C@@H]1C[C@@H]1C(=O)OCC(=O)c1ccc3c(c1)NC(=O)[C@@H](C)O3)O[C@@H](C)C2 730650594 IWLBUWLMCAFWKP-CSHUHZATSA-N 465.502 3.658 0 50 JHAA O=C(NCCN1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O)c1cc2cc(C(F)(F)F)ccc2s1 888090674 NOLBAMYBWSFYLJ-ZBFHGGJFSA-N 461.509 3.931 0 50 JHAA C[C@]1(NC(=O)CC2CC2)CC2(CCN(Cc3c(F)ccc(Cl)c3Cl)CC2)OC[C@@H]1O 1772707994 AQZILGNXOKUMMH-RXVVDRJESA-N 459.389 3.923 0 50 JHAA CS(=O)(=O)c1ccc(N2CC[C@@](F)(c3cccc(C(F)(F)F)c3)C2)c(S(C)(=O)=O)c1 1875309129 SLDBONPXOUOSRG-SFHVURJKSA-N 465.490 3.588 0 50 JHAA CN(Cc1ccccc1OCc1cn(Cc2cccs2)nn1)C(=O)c1csc(C(=O)O)c1 1875327539 YOAXGVNNJAXPKO-UHFFFAOYSA-N 468.560 3.999 0 50 JHAA COc1ccc(C(=O)NCc2nnc(SCC(=O)NCc3ccccc3)n2-c2ccccc2)cc1 1118973 MXGOMDYZTQENHF-UHFFFAOYSA-N 487.585 3.614 0 50 JHAA CCOC(=O)c1c(NC(=O)CSc2nnc(-c3cc(C)nn3C)n2CC)sc(C)c1C 2747728 YBQVMJDPGJAXSN-UHFFFAOYSA-N 462.601 3.593 0 50 JHAA Cn1c(CNC(=O)c2cccc(Cl)c2)nnc1SCC(=O)Nc1cccc(Br)c1 2879999 YVQHOGWCQZBTEU-UHFFFAOYSA-N 494.802 3.892 0 50 JHAA COc1ccc([C@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C/c4cccc(Cl)c4)c(=O)n32)cc1 8834801 ONFQZCUTCIPLCN-IMEWXKHHSA-N 482.989 3.849 0 50 JHAA CCC[C@]1(C2CCN(C(=O)c3csc(C(C)=O)c3)CC2)NC(=O)N(CCc2ccccn2)C1=O 11785469 NCJAEXFFLIDDDI-RUZDIDTESA-N 482.606 3.531 0 50 JHAA CCN(CC)C(=O)c1cn(CCc2ccccn2)cc(C(=O)NC2CCCCCCC2)c1=O 11912506 UIPKHZJFIYRCJS-UHFFFAOYSA-N 452.599 3.811 0 50 JHAA COc1ccc(C[C@]2(CCC(=O)N3CCC[C@@H](OCc4ccccc4)C3)CCC(=O)N2)cc1OC 12202799 SCMFVULJUDNZPV-QDPGVEIFSA-N 480.605 3.883 0 50 JHAA CC1=C(C(=O)Nc2ccccc2)[C@@H](c2ccc(OCC(N)=O)cc2)n2c(nc3ccccc32)N1 12416644 TXRMSIKRADYASI-XMMPIXPASA-N 453.502 3.828 0 50 JHAA O=C(NCCc1c[nH]cn1)[C@@H]1C[C@H](COc2ccc3c(c2)CCC3)CN(Cc2ccccc2)C1 14748541 ACAYFFBYXQMQTA-WIOPSUGQSA-N 458.606 3.774 0 50 JHAA O=C(NCc1ccc2c(c1)OCO2)[C@H]1C[C@@H](C(=O)Nc2ccc(F)cc2)CN(Cc2ccccc2)C1 14748742 PGKGQFPBTSTDRO-FCHUYYIVSA-N 489.547 3.948 0 50 JHAA Cc1ncsc1CCC(=O)N1CCc2c(cnc(C)c2CNC(=O)CCOc2ccccc2)C1 14972546 LXQNMHPSTDNKKM-UHFFFAOYSA-N 478.618 3.758 0 50 JHAA CCOC(=O)[C@@H]1CCCN(C2CCN([C@H]3CCC(=O)N(Cc4ccc(F)cc4F)CC3)CC2)C1 15069228 AZVMLDYPRIKOQK-IRLDBZIGSA-N 477.596 3.585 0 50 JHAA Cc1ccc(C)c(N2CCN(C(=O)CC[C@@H]3CN(Cc4cccnc4)CC[C@@H]3N(C)C)CC2)c1 207529124 TZZVLUXYPPNMPU-FTJBHMTQSA-N 463.670 3.580 0 50 JHAA CC(=O)[C@@H]1[C@H](C(=O)c2ccncc2)[C@@]2(C(=O)Nc3ccccc32)[C@H]2C=Cc3cc(F)ccc3N12 245311987 RJYNYXRVPJSOJH-UDFVPUEDSA-N 453.473 3.783 0 50 JHAA COc1ccc2[nH]c3c(c2c1)CCC[C@H]3NC(=O)C[C@@H]1NC(=O)N(CCc2c[nH]c3ccccc23)C1=O 253400697 FCVUPJQRMNSZSN-RPWUZVMVSA-N 499.571 3.705 0 50 JHAA biogenic CN1C(=O)C[C@@](CC(=O)N2CCC(Oc3cccc(F)c3)CC2)(c2ccccc2Cl)C1=O 299765375 GBESZUBHXJPPMZ-XMMPIXPASA-N 458.917 3.566 0 50 JHAA COc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(C)cc3)C2=O)ccc1O[C@H](C)C(=O)O 2815249 NDYDPTKRGKPIDZ-AXLWCPOOSA-N 470.503 3.531 0 50 JHAA O=C(NCc1ccc2c(c1)OCO2)c1ccc(N2CCC(NCCCOc3cccnc3)CC2)cc1 12035725 GUGJSAAZEMIKEY-UHFFFAOYSA-N 488.588 3.768 0 50 JHAA O=C(c1ccccc1)N1CCC([C@@]2(c3ccccn3)NC(=O)N(CCc3cccs3)C2=O)CC1 12206173 AGQRNNWUEHRPRD-SANMLTNESA-N 474.586 3.685 0 50 JHAA CCCOc1ccc(NC(=O)C[C@@H]2C(=O)N(c3cccc(Cl)c3)C(=S)N2CC(=O)OC)cc1 13940505 CVVCNEHKDWLYLL-LJQANCHMSA-N 489.981 3.633 0 50 JHAA Cc1nn(C)c(C)c1CN(C1CC1)[C@@H]1CCC(=O)N(Cc2cc3c(cc2Cl)OCO3)CC1 14990171 SMOVUYCJDORDBN-LJQANCHMSA-N 458.990 3.965 0 50 JHAA COc1cccc(C[C@H](C2CCN(C(=O)[C@H]3CCCCN3C)CC2)N(C)C(=O)c2ccco2)c1 15002886 ZNKMHQPCPJEGBC-DNQXCXABSA-N 467.610 3.694 0 50 JHAA COC(=O)c1sc2nc(CN3CCOc4ccccc4C3)ccc2c1NC(=O)[C@@H]1CCCO1 64137350 GNWZBPLISBJMMG-IBGZPJMESA-N 467.547 3.595 0 50 JHAA CCCOc1ccc(NS(=O)(=O)c2cc(C(=O)OC)sc2C(=O)OC)cc1OCCC 225534051 HCCJDVSZJVRJLN-UHFFFAOYSA-N 471.553 3.700 0 50 JHAA COc1ccc2cc1Oc1cccc(c1)CO[C@@H]1CCN(C(=O)c3cccnc3)C[C@@H]1NC(=O)CC2 952866011 WIXADVMSJIZMOB-BJKOFHAPSA-N 487.556 3.745 0 50 JHAA CC(C)c1c(NC(=O)C2CCN(c3ccc4nncn4n3)CC2)cnn1-c1ccccc1Cl 1857529874 CVGBYMSJAWAKGZ-UHFFFAOYSA-N 464.961 3.942 0 50 JHAA Cc1cc2c(cc1NC(=O)NCC[C@H]1CN(c3ncnc4n[nH]cc34)c3ccccc31)OCO2 1875288038 LNFCSFZFHZMVSU-HNNXBMFYSA-N 457.494 3.837 0 50 JHAA CC(C)NC(=O)c1ccccc1NC(=O)CN(c1ccc(Cl)c(C(F)(F)F)c1)S(C)(=O)=O 2812448 HUMOMWBSIMGQQC-UHFFFAOYSA-N 491.919 3.902 0 50 JHAA COc1ccc(OC)c(N(CC(=O)N[C@H](C)c2ccccc2)S(=O)(=O)c2ccccc2)c1 2959674 XSOIFTIFFHSYMQ-GOSISDBHSA-N 454.548 3.777 0 50 JHAA CCc1ccc(NC(=O)COc2ccc(N3C[C@H](C(=O)NCCc4ccccc4)CC3=O)cc2)cc1 9234236 QRAJETMSZLZZLK-HSZRJFAPSA-N 485.584 3.978 0 50 JHAA CCOc1ccccc1N1CCN(C(=O)C2CCN(Cc3ccc(OC)cc3OC)CC2)CC1 9849664 SFVGOABHRCOFGY-UHFFFAOYSA-N 467.610 3.663 0 50 JHAA CC(C)CCC(=O)N1CCC([C@@]2(c3cccnc3)NC(=O)N(Cc3ccc(F)cc3)C2=O)CC1 11786046 XPTYIEMXJIUMNF-SANMLTNESA-N 466.557 3.843 0 50 JHAA CCCc1cc(C(=O)N2CCC(n3nccc3NC(=O)[C@H](OC)c3ccccc3)CC2)no1 12073891 LMLFRUYZAWINHT-JOCHJYFZSA-N 451.527 3.627 0 50 JHAA CSCC[C@H](NC(C)=O)C(=O)N1CCOc2ccc([C@H](O)c3c(F)cccc3Cl)cc2C1 12182403 IQTVBVJOZYMOMH-UGKGYDQZSA-N 480.989 3.540 0 50 JHAA COCC(=O)Nc1cc(C(=O)N[C@@H](c2ccco2)C(F)(F)F)c2c(c1)nc(-c1ccncc1)n2C 12242378 TZNWGAFIMMIZKY-FQEVSTJZSA-N 487.438 3.847 0 50 JHAA COCCCn1cnc2sc3c(c2c1=O)CC[C@H](NCC1(c2ccccc2)CCOCC1)C3 14957501 NMOVQXVFJASFJV-FQEVSTJZSA-N 467.635 3.690 0 50 JHAA CCOC(=O)[C@H]1CCCN(C2CCN([C@H]3CCC(=O)N(Cc4ccc(F)cc4F)CC3)CC2)C1 15069230 AZVMLDYPRIKOQK-UNMCSNQZSA-N 477.596 3.585 0 50 JHAA CCn1c(SCC(=O)NCc2ccc(Cl)cc2)nnc1-c1cc(C(F)(F)F)n(C)n1 20214173 QETKPSJMCJZHOI-UHFFFAOYSA-N 458.897 3.779 0 50 JHAA COc1ccc(N2C(=O)[C@H]3[C@@H](c4cc(OC)c(OC)cc4OC)N(c4ccccc4)O[C@H]3C2=O)cc1 230032603 NRTFNFICVDMJJL-ISJGIBHGSA-N 490.512 3.772 0 50 JHAA O=C1[C@@H]2[C@H](C(=O)N1c1ccccc1)[C@H]1C[C@@H]2[C@@H]2[C@@H](c3ccc(O)cc3)c3sc(=O)[nH]c3S[C@H]12 238924277 ROBUBRPOHAZESY-BYXVQRNISA-N 476.579 3.820 0 50 JHAA O=C(C[C@@]1(c2ccccc2)CC(=O)N(Cc2cccs2)C1=O)N1CCC(Oc2cccnc2)CC1 299787275 VZXLQIQEWCOULI-MHZLTWQESA-N 489.597 3.800 0 50 JHAA C[C@@H](NC(=O)c1cc(-c2ccccc2)n2cnc(C(N)=O)c2n1)c1ccccc1Br 1875350105 ATXVAXRHKNHZTN-CYBMUJFWSA-N 464.323 3.749 0 50 JHAA CCN1CCC[C@H](n2cc([C@H](C)NC(=O)[C@H](C)Oc3ccc(-c4ccccc4)cc3)nn2)C1=O 1875360233 BYOGGLWOUGKBSE-JXQFQVJHSA-N 461.566 3.773 0 50 JHAA C[C@H](Oc1ccc(Cl)cc1Cl)C(=O)N1C[C@@H]2C[C@H]1CN2C(=O)c1cn(C)nc1C(C)(C)C 2325829269 DUHGQJCCLOECCS-BPUTZDHNSA-N 479.408 3.917 0 50 JHAA CCOc1ccccc1N(CC(=O)Nc1ccccc1C(=O)O)S(=O)(=O)c1ccc(C)cc1 3765149 ZNRCZNDKXUBPID-UHFFFAOYSA-N 468.531 3.926 0 50 JHAA CCOc1ccc(S(=O)(=O)N(CC(=O)N2CCN(c3ccccc3)CC2)c2ccccc2)cc1 8986641 QAROIRCWODHDOL-UHFFFAOYSA-N 479.602 3.629 0 50 JHAA CCOc1ccc(NC(=O)CSc2nnc([C@H](C)NC(=O)c3ccc(OC)cc3)n2CC)cc1 9262020 XYJFUYCDJIXHGA-INIZCTEOSA-N 483.594 3.927 0 50 JHAA CCC(CC)C(=O)Nc1cccc(C(=O)Nc2ccc(S(=O)(=O)NC[C@H]3CCCO3)cc2)c1 9971379 UJHUFPUSZVGPRQ-OAQYLSRUSA-N 473.595 3.771 0 50 JHAA COC(=O)C1CCN(Cc2ccc3c(c2)CN(C(=O)c2cc(-c4ccccc4)no2)CCO3)CC1 11972967 WLJNTHHFSYOBQG-UHFFFAOYSA-N 475.545 3.761 0 50 JHAA COCCCN1C(=O)C[C@](CC(=O)N(C)Cc2ccc(F)cc2)(c2ccccc2Cl)C1=O 12097159 NMBMZFSWWRVUIA-XMMPIXPASA-N 460.933 3.561 0 50 JHAA CCOC(=O)N1CCN(C(=O)[C@@H]2CC23CCN(Cc2cccc(C(F)(F)F)c2)CC3)CC1 12160577 LEBCFJSZULOHGA-IBGZPJMESA-N 453.505 3.608 0 50 JHAA COc1ccc2nc(N3CCC[C@@H]3C(=O)N3CCC([C@@H](O)c4cccs4)CC3)nc(C)c2c1 12328605 ADGKCPCPGDIIBI-FYYLOGMGSA-N 466.607 3.949 0 50 JHAA COC[C@H]1CCCCN1C(=O)C[C@]1(c2ccc(-c3ccccc3)cc2)CC(=O)N(C2CC2)C1=O 14887720 LTANQYLWQYVOBB-UFHPHHKVSA-N 460.574 3.930 0 50 JHAA CS(=O)(=O)c1ccc(-c2cccc3c2O[C@H](CNC(=O)c2cccc(Cn4cccn4)c2)C3)cc1 15067404 JQBWXWZRKZOWIK-QHCPKHFHSA-N 487.581 3.735 0 50 JHAA CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)Nc2cccc(C(F)(F)F)c2)ccc1OCC(=O)O 16382370 CFVCGCZJZVDRCC-FQEVSTJZSA-N 493.438 3.834 0 50 JHAA CCCC1=C(C(=O)OCC)[C@@H](c2cc(I)c(OCC)c(OC)c2)NC(=O)N1 16448653 QYPFQIFBZZRJOO-MRXNPFEDSA-N 488.322 3.670 0 50 JHAA CN1CCC(Oc2ccc(NC(=O)[C@H]3CCCN3S(=O)(=O)c3ccc(Cl)cc3)cc2)CC1 67621469 PUVOETDPCXFCAK-JOCHJYFZSA-N 478.014 3.605 0 50 JHAA O=C(NC1CCN(Cc2nnn3c2CO[C@@H](c2cccc(F)c2)C3)CC1)c1ccc2[nH]ccc2c1 263615182 BANKWLLIZDNKLS-RUZDIDTESA-N 474.540 3.564 0 50 JHAA Cc1nn(C)cc1CN(C)[C@H](Cc1ccccc1F)C1CCN(Cc2ccc(CO)o2)CC1 299801573 ZHVIQCXWLILOFD-AREMUKBSSA-N 454.590 3.908 0 50 JHAA COc1cccc(-n2cc(CNC(=O)Nc3cccc(NC(=O)c4ccc5c(c4)OCO5)c3)nn2)c1 2325702944 BMRQWEFRIDUFIO-UHFFFAOYSA-N 486.488 3.579 0 50 JHAA COc1ccc(NC(=O)CSc2nnc(Cn3nnc(-c4ccccc4)n3)n2-c2ccccc2)cc1 624180 ZJGSNVARKJSHAN-UHFFFAOYSA-N 498.572 3.709 0 50 JHAA Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Br)cc3F)cc2)n1 945081 CATUFNUQXBMWCT-UHFFFAOYSA-N 465.304 3.740 0 50 JHAA COc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc4ccccc4c3)cc2)nc(OC)n1 945492 YZSYEZNELJTTJC-UHFFFAOYSA-N 464.503 3.700 0 50 JHAA COc1ccc(N2C(=O)[C@@H](CC(=O)Nc3ccc(F)cc3)N(Cc3cccnc3)C2=S)cc1 1108893 PMJHRUVEYWUYIG-OAQYLSRUSA-N 464.522 3.760 0 50 JHAA CCN(CC)S(=O)(=O)c1ccc(NS(=O)(=O)c2ccc(OC)c(Cl)c2Cl)cc1 1118877 CZAYXYJSZOGOKM-UHFFFAOYSA-N 467.396 3.833 0 50 JHAA Cc1ccc(C(=O)OCC(=O)c2ccc(Br)cc2)cc1S(=O)(=O)N1CCCC1 1164248 DTQSLXWOWQCMLF-UHFFFAOYSA-N 466.353 3.582 0 50 JHAA Cc1nn(C)c(Cl)c1CN1CCC([C@]2(Cc3cccc(F)c3)NC(=O)N(CC(C)C)C2=O)CC1 11871501 JVYKTTQBQFELCA-VWLOTQADSA-N 490.023 3.922 0 50 JHAA CCn1c2ccccc2c2nnc(SCC(=O)N[C@H](CSCc3ccccc3)C(=O)OC)nc21 12413785 JPMLGWUIMMQKHJ-GOSISDBHSA-N 495.630 3.683 0 50 JHAA O=C(N[C@H](CCCCNC(=O)c1cccnc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 15721393 CRRQIRUSEYKWPF-XMMPIXPASA-N 473.529 3.974 0 50 JHAA in-vitro O=C1NC(=O)/C(=C\c2ccc(OCc3ccc(Cl)cc3)c(I)c2)N1 16156568 LOARJOQDTDJBOW-RIYZIHGNSA-N 454.651 3.704 0 50 JHAA Cc1ccc(S(=O)(=O)N2CCN(C[C@@H](O)COc3cccc(Oc4ccccc4)c3)CC2)cc1 20406661 BUEQWIMGGCWWTA-JOCHJYFZSA-N 482.602 3.534 0 50 JHAA Cc1ccccc1S(=O)(=O)N1N=C(c2cccc(NS(C)(=O)=O)c2)C[C@H]1c1cccs1 253426968 JUXLOVOFMYJFFJ-IBGZPJMESA-N 475.617 3.968 0 50 JHAA COC(=O)c1cncc(C(=O)N2CCCOc3cccc(c3)CC[C@@H]3CCCCN3CC2)c1 1857702701 HQRWBWQFVZOCHG-QHCPKHFHSA-N 451.567 3.580 0 50 JHAA CCC[C@@H](CNC(=O)c1cnc2snc(C)c2c1)NC(=O)c1cnc2snc(C)c2c1 1875254239 CNHFRWUFBCRSTI-HNNXBMFYSA-N 454.581 3.641 0 50 JHAA C[C@H]1C(=O)Nc2cc(C(=O)N[C@H](C)c3ccccc3NS(=O)(=O)c3cccs3)ccc2N1C 1875345664 FMZCYCYNIIADJJ-CABCVRRESA-N 484.603 3.817 0 50 JHAA CCCN(CC(=O)Nc1cc(Cl)ccc1Cl)CC1=Nc2cccc(F)c2S(=O)(=O)N1 2325851397 YSDHBEUEWLPWAF-UHFFFAOYSA-N 473.357 3.805 0 50 JHAA Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Br)o3)cc2)n1 668154 AJJUHMLYSYBJMW-UHFFFAOYSA-N 451.302 3.502 0 50 JHAA COc1ccc(C)cc1S(=O)(=O)N(CC(=O)Nc1ccc2c(c1)OCO2)c1ccccc1 1079489 JWZQHKSNZBXFQU-UHFFFAOYSA-N 454.504 3.566 0 50 JHAA Cc1c(Cl)cccc1N(CC(=O)Nc1ccc(I)cc1)S(C)(=O)=O 1219822 OSJOWNPKWHLDAF-UHFFFAOYSA-N 478.739 3.658 0 50 JHAA COc1ccc([C@H]2C[C@@H](C(F)(F)F)n3ncc(C(=O)NCc4c(C)nn(C)c4C)c3N2)cc1OC 2755694 SINHAJZXCOMROU-XLIONFOSSA-N 492.502 3.841 0 50 JHAA CCn1ncc(-c2ccnc3c(C(=O)N4CC[C@@H](C(F)(F)F)n5nc(C)cc54)cnn23)c1C 13644737 UQLSAYQKORIIEW-KRWDZBQOSA-N 458.448 3.580 0 50 JHAA CNC(=O)[C@@H]1C[C@@H](NCc2ccc(OCc3ccccc3)cc2)CN1C1Cc2ccccc2C1 23359378 UULSYOONGJEAJD-NAKRPHOHSA-N 455.602 3.712 0 50 JHAA O=C1[C@@H]2[C@@H](C(=O)N1c1ccccc1Cl)[C@H]1C=C[C@@H]2[C@H]2C(=O)N(c3ccccc3Cl)C(=O)[C@H]12 252694874 RCHOPRLASICRFS-DSDXWCFVSA-N 467.308 3.721 0 50 JHAA COc1ccc(NC(=O)C[C@@H](c2cc(OC)c(OC)c(OC)c2)c2c(O)cc(C)oc2=O)cc1 253471550 UZQKKPNTYLJURG-SFHVURJKSA-N 469.490 3.849 0 50 JHAA CN1C(=O)C[C@](CC(=O)N2CCC(Oc3cccc(F)c3)CC2)(c2ccccc2Cl)C1=O 299765373 GBESZUBHXJPPMZ-DEOSSOPVSA-N 458.917 3.566 0 50 JHAA COc1ccc([C@@H](CC(=O)NCc2cccc3[nH]ccc23)c2c(O)n3ccccc3nc2=O)cc1 1776111166 CMCJCPVNJGZOTD-OAQYLSRUSA-N 468.513 3.728 0 50 JHAA O=C1CC[C@@](CCC(=O)N2CCC[C@@H](OCc3ccccc3)C2)(Cc2ccc3c(c2)OCO3)N1 12193593 QZWUVYRNFTZFBF-AJTFRIOCSA-N 464.562 3.595 0 50 JHAA COCCN1C(=O)N(CCc2ccccc2)C(=O)C12CCN(Cc1c[nH]c3ccccc13)CC2 14746684 IROVQTJQXRXXGA-UHFFFAOYSA-N 460.578 3.656 0 50 JHAA COc1ccccc1CCNC(=O)[C@@H]1C[C@H](n2cnnn2)CN1Cc1ccc(-c2ccccc2C)cc1 14977154 HIEAKMOYPHQJLW-BDYUSTAISA-N 496.615 3.832 0 50 JHAA COCc1c(C(=O)N(C)[C@H](C)c2ccon2)cnn1-c1ncc2c(n1)-c1ccccc1CCC2 14990944 JUZQKJPDKGQCOI-MRXNPFEDSA-N 458.522 3.786 0 50 JHAA O=C1CCc2cc(OC[C@H](O)CNC(=O)N[C@@H](c3ccc(F)c(Cl)c3)C(F)(F)F)ccc2N1 1875326380 INQLZWIVKPBTCL-YJYMSZOUSA-N 489.853 3.706 0 50 JHAA CN(Cc1ccccc1)S(=O)(=O)c1ccc(OCC(=O)NCc2ccc(Cl)cc2)cc1 1119884 LPDCQQIEQBOFJJ-UHFFFAOYSA-N 458.967 3.856 0 50 JHAA Cc1cccc(C(=O)NCc2nnc(SCC(=O)Nc3ccc(Br)c(C)c3)n2C)c1 1131112 SMHBGDLZRLIJCU-UHFFFAOYSA-N 488.411 3.855 0 50 JHAA O=C(c1ccc(N2C(=O)[C@@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)cc1)N1CCOCC1 1140119 VWBCBODZBIHRHX-CVQXOBEKSA-N 464.521 3.556 0 50 JHAA O=C(OCc1ccco1)/C(=C\c1ccco1)NC(=O)c1ccccc1I 1163951 BKKDFHRNVOZTDD-GZTJUZNOSA-N 463.227 3.992 0 50 JHAA CC1=C(C(=O)OCCOc2ccccc2)[C@H](c2cc3c(cc2Br)OCO3)CC(=O)N1 9559851 NQFMBRSVEYDXGF-INIZCTEOSA-N 474.307 3.678 0 50 JHAA Cc1cccc(C(=O)N2CCC([C@]3(Cc4ccc(F)cc4)NC(=O)N([C@@H]4CCOC4)C3=O)CC2)c1C 11783129 MLQVKPYRKOMSGQ-LXFBAYGMSA-N 493.579 3.617 0 50 JHAA COCCN1C(=O)C[C@](CC(=O)N(C)Cc2cccc3ccccc23)(c2ccccc2F)C1=O 11788893 KPFWQMDQNNWNAK-HHHXNRCGSA-N 462.521 3.671 0 50 JHAA CC(C)CNC(=O)c1cn(CCc2ccccn2)cc(C(=O)NC2CCCCCCC2)c1=O 11909250 RNVIQQAZCNEAAX-UHFFFAOYSA-N 452.599 3.715 0 50 JHAA CCOC(=O)[C@@]1(Cc2ccccc2F)CCCN(Cc2cn(CC(N)=O)c3ccccc23)C1 11937707 JBMIPQQODOTJJF-AREMUKBSSA-N 451.542 3.654 0 50 JHAA Cc1nn(-c2ccccc2)c(C)c1CC(=O)N1CCOc2ccc(CN3CCCC[C@H]3CO)cc2C1 11970963 QSTUZLZEHVGFNQ-SANMLTNESA-N 488.632 3.800 0 50 JHAA Cc1cnc(-n2ncc(C(=O)N3CCN(c4ccccc4O)CC3)c2C)nc1-c1cccs1 12133678 LWXFFIXRJCHMDN-UHFFFAOYSA-N 460.563 3.676 0 50 JHAA Cc1nc(C(=O)N2CCOc3ccc(CN4CCN(c5ccc(F)cc5)CC4)cc3C2)cs1 12247743 WZWKOQRUJGLVSF-UHFFFAOYSA-N 466.582 3.948 0 50 JHAA O=C(CCC1CCCCC1)N1CCC([C@]2(c3ccccn3)NC(=O)N(C[C@@H]3CCCO3)C2=O)CC1 12247892 QLYPDVSYVWJSGF-WXVAWEFUSA-N 482.625 3.607 0 50 JHAA COc1ccc(CN2C(=O)N(C)C3(CCN(Cc4nc5ccccc5s4)CC3)C2=O)cc1 14543029 OGRSHIRDUQLVCH-UHFFFAOYSA-N 450.564 3.734 0 50 JHAA COCCN1C(=O)N(Cc2cccc(OC)c2)C(=O)C12CCN(Cc1cc3ccccc3[nH]1)CC2 14746257 WASMSOYFNAASGS-UHFFFAOYSA-N 476.577 3.622 0 50 JHAA CCCCN(C)C(=O)[C@H]1CCCN(c2cccc3c2C(=O)N(Cc2nc(C)cs2)C3=O)C1 14985764 XVGQCPNDJZFIPH-KRWDZBQOSA-N 454.596 3.723 0 50 JHAA CCCc1c(C(=O)N2CCN(Cc3ccccc3)CC2)c(=O)cc(C)n1Cc1ccc2c(c1)OCO2 14988109 JYJRPFBYUYMPMM-UHFFFAOYSA-N 487.600 3.844 0 50 JHAA COc1ccc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc4ccccc4c3)C2)c(OC)c1 16475249 HHPYYBMGNBSMPJ-IBGZPJMESA-N 454.548 3.896 0 50 JHAA CCOc1ccccc1CN1CCc2nnc([C@@H](CC(C)C)NC(=O)c3ccco3)n2CC1 20600200 BUACNXXSSFPFFM-HXUWFJFHSA-N 451.571 3.845 0 50 JHAA CC1=C(C(=O)Nc2ccccc2)[C@@H](c2ccc(C)o2)n2c(s/c(=C/c3ccccc3)c2=O)=N1 32624044 MONIZKDGSOVJSD-JDCXBEBJSA-N 455.539 3.775 0 50 JHAA O=C1C[C@H](N2CCN(c3cccc(C(F)(F)F)c3)CC2)C(=O)N1c1cccc(Br)c1 100328073 VGZXYMBNAGPSJG-SFHVURJKSA-N 482.300 3.922 0 50 JHAA O=C1OCC2=C1[C@@H](c1ccc(Cl)cc1)NC(=O)N2CC(=O)N1CCC(Cc2ccccc2)CC1 169757889 LFGLHHQAKLTSOC-XMMPIXPASA-N 479.964 3.699 0 50 JHAA C[C@@H]1CN(C[C@@H]2CCCN2C(=O)[C@H]2CCCN(C(=O)c3ccc(Cl)c(Cl)c3)C2)C[C@@H](C)O1 251701532 OCYTZFAMNMCVNJ-JYBIWHBTSA-N 482.452 3.946 0 50 JHAA Cc1ccc(Cn2ncc3c(C(=O)O[C@H](C)c4nnnn4-c4ccccc4)cc(C)nc32)cc1 1318006054 VNKDCYLWKVHKRH-GOSISDBHSA-N 453.506 3.990 0 50 JHAA COc1ccc(CN(C(=O)[C@@H]2C[C@H]2c2ccc(Cl)cc2)[C@H]2CCS(=O)(=O)C2)cc1OC 1775975848 GVSJDHQSWFPOGM-SLFFLAALSA-N 463.983 3.677 0 50 JHAA O=C(Nc1cccc(CN2C(=O)CNC2=O)c1)c1ccc(-c2nnc(-c3ccccc3)o2)cc1 1875258355 GVPLKXUZYKTEQY-UHFFFAOYSA-N 453.458 3.708 0 50 JHAA C[C@H](CCN=c1ccc2cc(S(=O)(=O)NC3CCSCC3)ccc2[nH]1)P(C)(C)=O 1875342712 DOWUHZJWUIBIPI-OAHLLOKOSA-N 455.586 3.644 0 50 JHAA COc1ccc(-c2oc3c(c2CC(=O)NCC(=O)Nc2nccs2)c(=O)oc2ccccc23)cc1 2049513377 KKHJQGQJUGXHOD-UHFFFAOYSA-N 489.509 3.969 0 50 JHAA O=C(Nc1ccc2ccnc(O)c2c1)c1ccccc1NS(=O)(=O)c1ccc2c(c1)OCCO2 2325868674 GBZVFSNFVMUVRS-UHFFFAOYSA-N 477.498 3.765 0 50 JHAA COC(=O)Cc1c(C)c2ccc(OCC(=O)Nc3ccc(OC)c(Cl)c3)c(C)c2oc1=O 1134854 YDTLYOXTBZEILZ-UHFFFAOYSA-N 459.882 3.805 0 50 JHAA CCOC(=O)c1ccc(NC(=O)[C@H](C)NC(=O)c2ccccc2NC(=O)c2ccccc2)cc1 1176303 YDMOCZLZAHSMME-KRWDZBQOSA-N 459.502 3.873 0 50 JHAA C[C@@H](Oc1ccc(CNC(=O)c2cccnc2Oc2ccc3c(c2)OCO3)c(F)c1)C(=O)O 3986851 CNIGFESSDPOCKS-CYBMUJFWSA-N 454.410 3.524 0 50 JHAA biogenic O=S(=O)(c1ccc(-c2ccccc2)cc1)N1CCN(c2ccc(Nc3ccncc3)nn2)CC1 11698023 HFJDKGSUZXUPOB-UHFFFAOYSA-N 472.574 3.793 0 50 JHAA COc1ccc(C[C@@]2(CCC(=O)N3CCC[C@@H](COc4cccc(OC)c4)C3)CCC(=O)N2)cc1 12158513 LHYUGGOGPNQCIL-DFHRPNOPSA-N 480.605 3.993 0 50 JHAA O=C(Nc1ccc(F)c(F)c1)[C@H]1CC12CCN(C(=O)CN1C[C@@H](c3ccccc3)CC1=O)CC2 12212325 BWTSDKIMHBPRBO-AZUAARDMSA-N 467.516 3.548 0 50 JHAA Cc1nc(CN2C[C@@H](OCc3ccncc3)CN(Cc3c[nH]nc3-c3ccccc3)CC2=O)cs1 14537986 URXIJCDNRKXXFG-DEOSSOPVSA-N 488.617 3.666 0 50 JHAA Cn1c(SCCN2CCCCC2)nnc1C1CCN(Cc2ccc3c(c2)OCCO3)CC1 14978329 PMJVGJYEVVPGKZ-UHFFFAOYSA-N 457.644 3.544 0 50 JHAA COc1ccc(C2(C(=O)N3CCC(=O)N(CCOc4ccc(F)cc4)CC3)CCCC2)cc1 14998833 AETJDANILAIKMP-UHFFFAOYSA-N 454.542 3.786 0 50 JHAA CCNC(=O)c1cn(CCc2ccccc2)cc(C(=O)N2CCOc3ccc(Cl)cc3C2)c1=O 15004175 WLEDSSRZWVSMSP-UHFFFAOYSA-N 479.964 3.529 0 50 JHAA COc1ccc(/C=C(/NC(=O)c2ccco2)C(=O)NCCc2c[nH]c3ccccc23)cc1OC 16115808 BTNPOLWCKRNLEO-KGENOOAVSA-N 459.502 3.908 0 50 JHAA biogenic CCOC(=O)COc1cc(Cl)c([C@@H]2NC(=O)NC(C)=C2C(=O)Nc2ccccc2)cc1OCC 16448459 NZIKQCWLGRLHDK-QFIPXVFZSA-N 487.940 3.947 0 50 JHAA Cn1ccnc1C(=O)[C@@H]1CCCN(C(=O)CN2Cc3ccccc3O[C@H](c3ccsc3)C2)C1 39364793 LWMHGYJJGOIYJC-KNQAVFIVSA-N 464.591 3.539 0 50 JHAA COc1cc(CN2CCN(Cc3c(OC)ccc4ccccc34)C[C@H]2CCO)cc(OC)c1 39380681 RHMXUWVKIMHISP-JOCHJYFZSA-N 450.579 3.934 0 50 JHAA COc1ccc([C@@H]2Cn3cnc(C(=O)N4CCC(C(=O)Nc5ccccc5OC)CC4)c3CO2)cc1 169758773 YKQLESJUSHBMNG-DEOSSOPVSA-N 490.560 3.663 0 50 JHAA O=C(COC(=O)[C@H](Cc1ccccc1)N1C(=O)[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@H]34)[C@H]2C1=O)c1ccc(Cl)cc1 239433174 XHRQGGIIPBOCPF-LTZOZSNBSA-N 489.955 3.730 0 50 JHAA COC(=O)COc1ccc([C@@H]2C3=C(CN(C(C)=O)C3=O)Nc3cccc4c3c2cn4C(C)C)cc1 263585688 LJEWETJWJZMAJJ-DEOSSOPVSA-N 473.529 3.974 0 50 JHAA biogenic Cc1nc(N2CCC[C@H](C(=O)N[C@H]3CCCc4ccccc43)C2)nc2cc(S(C)(=O)=O)ccc12 299755596 GABHXIQOCFKKHU-CVDCTZTESA-N 478.618 3.752 0 50 JHAA COc1ccc(CC(=O)NCC(C)(C)Cn2cc(COc3cc(F)cc(F)c3)nn2)c(F)c1 1875320309 OQDOOQMYKPRXOH-UHFFFAOYSA-N 462.472 3.668 0 50 JHAA Cc1cccc(CCc2nc(-c3ccc(-n4nc(C)cc4C)cn3)nn2[C@H]2CCS(=O)(=O)C2)c1 1875349224 QRMBONAXDKAUIL-QFIPXVFZSA-N 476.606 3.596 0 50 JHAA O=C(Nc1ccc(F)cc1)[C@@H]1CSCN1C(=O)Cc1cccc(OCc2cccnc2)c1 2325824062 NULRHLISWFWAQA-QFIPXVFZSA-N 451.523 3.882 0 50 JHAA Cc1ccc(CN(CC(=O)N2CCN(c3ccccc3)CC2)S(=O)(=O)c2ccc(C)cc2)cc1 681150 PWTJBLFZJVYALE-UHFFFAOYSA-N 477.630 3.843 0 50 JHAA Cc1sc2ncnc(N3CCN(S(=O)(=O)c4ccc(Br)cc4)CC3)c2c1C 947685 UAOQDQCSKLQGLH-UHFFFAOYSA-N 467.414 3.582 0 50 JHAA O=C(COc1ccc(S(=O)(=O)NCc2ccccc2)cc1Cl)Nc1ccc2c(c1)OCO2 1118503 YVKMKJIGEZXRBN-UHFFFAOYSA-N 474.922 3.565 0 50 JHAA CC1=C(C(=O)Nc2ccccc2)[C@H](c2ccccc2)n2c(s/c(=C/c3ccc4c(c3)OCO4)c2=O)=N1 6237830 BOOYDGTXVAMSTK-XXMKCSCWSA-N 495.560 3.603 0 50 JHAA Cc1nc2cc(NC(=O)C(C)C)cc(C(=O)N(C)Cc3cnn(C)c3)c2n1Cc1ccccc1 11785171 QXZGCJMRWITSFS-UHFFFAOYSA-N 458.566 3.993 0 50 JHAA CC(C)CCn1cc(C(=O)NC(C)(C)C)c(=O)c(C(=O)N2CCC([C@H](C)N3CCCC3)CC2)c1 12038473 ANRQEUVDBHGEFE-FQEVSTJZSA-N 472.674 3.759 0 50 JHAA COc1cc(-c2cccnc2)cc2c1OCCN(S(=O)(=O)C[C@]13CC[C@H](CC1=O)C3(C)C)C2 12078947 AIEMUTPANJQVSJ-CJFMBICVSA-N 470.591 3.677 0 50 JHAA O=C1CC[C@@](CCC(=O)N2CCC[C@@H](C(=O)c3cccnc3)C2)(Cc2ccc(Cl)cc2)N1 12201933 SYZQIDLEMRNDIS-CJFMBICVSA-N 453.970 3.828 0 50 JHAA Cc1oc(-c2ccccc2NC(=O)[C@@H]2CCCO2)nc1CNC(=O)c1ccc(-n2cccn2)cc1 12333278 KPILHZHCVHHKAL-QHCPKHFHSA-N 471.517 3.883 0 50 JHAA CCOC(=O)COc1ccc(S(=O)(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1 16285695 FOPPYHVOYMIWET-UHFFFAOYSA-N 494.613 3.724 0 50 JHAA COc1ccccc1-c1ccnc(-n2ncc(C(=O)N3CCN(Cc4ccccc4)CC3)c2C)n1 19837792 FQFXIRGWIKMIQQ-UHFFFAOYSA-N 468.561 3.604 0 50 JHAA O[C@@H](COc1c(F)cc(Br)cc1F)CN1CCN(c2cccc(Cl)c2)CC1 20109679 HKTSMXZCGDFBOM-MRXNPFEDSA-N 461.734 3.943 0 50 JHAA O=C(c1cccc(N2CCNC2=O)c1)N(Cc1cccc(OC[C@@H]2CCOC2)c1)Cc1ccccn1 20138291 GUGSURNNMCGMNY-JOCHJYFZSA-N 486.572 3.869 0 50 JHAA O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)N1CCN(c2cc(-n3ccnc3)ncn2)CC1 67601745 KSOCHGQZKIKXCK-UHFFFAOYSA-N 451.840 3.689 0 50 JHAA CC[C@@H]1Oc2cc([C@@H](C)NCC(=O)Nc3ccc4nc(C(F)(F)F)[nH]c4c3)ccc2NC1=O 2325851186 RHZXPGIPVJYYJZ-DIFFPNOSSA-N 461.444 3.981 0 50 JHAA CC(C)c1nc(C(=O)N[C@H](Cc2cccc(Br)c2)C(=O)O)nn1-c1cccc(F)c1 2325877508 SKDBGJNLGGOPFB-QGZVFWFLSA-N 475.318 3.718 0 50 JHAA Cc1cc(NS(=O)(=O)c2ccc(NC(=O)[C@H](C)Oc3cccc(C)c3C)cc2)nc(C)n1 1125523 ZRXDAIGLNKNDIN-KRWDZBQOSA-N 454.552 3.917 0 50 JHAA COc1nccnc1NS(=O)(=O)c1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1 1154683 VEZZFLVSAYKANK-UHFFFAOYSA-N 453.307 3.845 0 50 JHAA Cn1c(CCNC(=O)c2ccc(Cl)c(Cl)c2)nnc1SCC(=O)Nc1ccccc1 2868832 XVMKLVYEASBOIX-UHFFFAOYSA-N 464.378 3.825 0 50 JHAA CC1=C(C(=O)OC(C)C)[C@@H](c2ccc(Cl)cc2)n2c(s/c(=C/c3ccsc3)c2=O)=N1 8399130 DHLOIFMVFGWCJE-RPXHZFJKSA-N 458.992 3.902 0 50 JHAA Cc1ccc2c(CC(=O)NC[C@H]3CCC4(CCN(Cc5ccccc5)CC4)O3)cc(=O)oc2c1 12055859 ZNETWMXJRQNFFL-HSZRJFAPSA-N 460.574 3.974 0 50 JHAA COC(=O)c1cc(CNC(=O)c2ccc(N3CCOCC3)cc2)cc(NC(=O)C2CCCCC2)c1 12158804 NABDTYVAICNTEV-UHFFFAOYSA-N 479.577 3.759 0 50 JHAA CCOC(=O)[C@H]1CCCN(C(=O)c2c(Cc3ccccc3C)n(Cc3ccccn3)c(C)cc2=O)C1 12183481 LIRHRZAQHLVNLN-QHCPKHFHSA-N 487.600 3.915 0 50 JHAA COc1ccc(CN2C[C@@H](OCc3cccnc3)CN(C(=O)[C@@H]3C[C@H]3c3ccccc3)CC2=O)cc1 14531522 LZRDWIVDAZFTLT-KWXIBIRDSA-N 485.584 3.650 0 50 JHAA O=C(NC[C@H]1CCCO1)[C@H]1C[C@@H](C(=O)Nc2ccc3c(c2)CCC3)CN(CCc2ccccc2)C1 14538885 WNOWUDSIVACLEP-ZWEKWIFMSA-N 475.633 3.590 0 50 JHAA CNS(=O)(=O)c1cc(NCc2cccc(OC)c2)cc(C(=O)Nc2ccc3c(c2)CCC3)c1 14745869 HVCNADYGYIPJDN-UHFFFAOYSA-N 465.575 3.956 0 50 JHAA CN(C)CC(=O)N(C)[C@H](Cc1ccccc1)C1CCN(C(=O)CSc2ccccc2)CC1 14959999 IIDSGFOAGHMTSC-XMMPIXPASA-N 453.652 3.649 0 50 JHAA Cc1ccc(CNC(=O)C2CCN(C(=O)c3ncn4c3CO[C@H](c3ccc(F)cc3)C4)CC2)cc1 169758570 VWMOKEIBAWYNPX-DEOSSOPVSA-N 476.552 3.771 0 50 JHAA O=C(c1ccco1)c1coc2ccc(OCC(=O)N(c3ccccc3)[C@@H]3CCS(=O)(=O)C3)cc12 170622188 TWZABUUICIVZMK-GOSISDBHSA-N 479.510 3.856 0 50 JHAA C[C@@H]1CN(C[C@H]2CCCN2C(=O)c2nc(-c3cccs3)n(-c3ccc(F)cc3)n2)C[C@@H](C)O1 227613701 CQSJGFJXTDQKOE-MBOZVWFJSA-N 469.586 3.849 0 50 JHAA O=C1[C@H]2[C@@H](c3cccnc3)N(c3ccc(Br)cc3)O[C@H]2C(=O)N1c1ccccc1 238924318 RYSRMNZBRQVREE-XUVXKRRUSA-N 450.292 3.895 0 50 JHAA COc1ccc(Br)cc1S(=O)(=O)NN(C)c1ncc(C(F)(F)F)cc1Cl 263640046 UWUHCRFNBLMAHT-UHFFFAOYSA-N 474.686 3.855 0 50 JHAA CCc1ccc(N(C(C)=O)c2nc(COC(=O)c3nc(S(C)(=O)=O)n4ccccc34)cs2)cc1 920643744 QUKAVIWRGWYGLS-UHFFFAOYSA-N 498.586 3.798 0 50 JHAA Cc1cc(C)nc(N2CCC(C(=O)NC[C@@H](CN3Cc4ccccc4C3=O)c3ccccc3)CC2)n1 1775942404 JEECRIZGJITSNJ-VWLOTQADSA-N 483.616 3.866 0 50 JHAA O=C(NC[C@H](NC(=O)[C@@]1(c2ccccc2)CCOC1)c1ccccc1)c1cccc2[nH]ncc12 1875361621 XBOAAWVXYZXCLO-IGKIAQTJSA-N 454.530 3.509 0 50 JHAA CNC(=O)C[C@H](CC(C)C)NC(=O)[C@@H](CCC1CCCCC1)NC(=O)c1ccc2[nH]c(O)cc2c1 2325870176 MCESBDABBCGZLL-JTHBVZDNSA-N 484.641 3.999 0 50 JHAA O=C(N[C@H](c1ccccc1)c1ccc(Br)cc1F)[C@H]1Nc2ccccc2S(=O)(=O)N1 2325876969 GDTPSJQYZLYKNH-UXHICEINSA-N 490.354 3.524 0 50 JHAA COc1ccc([C@H]2C[C@@H](C(F)(F)F)n3ncc(C(=O)NCc4cnn(C)c4C)c3N2)cc1OC 647354 WIWBELMDGHDKRU-APWZRJJASA-N 478.475 3.533 0 50 JHAA COc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCC(Cc4ccccc4)CC3)CC2)cc1 784018 DHABJMXMAKCABZ-UHFFFAOYSA-N 456.608 3.577 0 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COc1ccc([C@@]2(CC(=O)N[C@@H](C)c3nc(C)cs3)CC(=O)N(C3CCCC3)C2=O)cc1 11974054 MOLQKNDVIVJNQV-UPCLLVRISA-N 455.580 3.667 0 50 JHAA Cc1cc(Cl)ccc1OCC(=O)N1CCC([C@]2(C)NC(=O)N(C3Cc4ccccc4C3)C2=O)CC1 12055978 CLABDZQSYMUFEX-MHZLTWQESA-N 496.007 3.744 0 50 JHAA CN(Cc1ccc(F)cc1)c1ccc(OCC(=O)N2CCN(c3nc4ccccc4s3)CC2)nn1 12150574 WLDGUCPVFSQDCP-UHFFFAOYSA-N 492.580 3.589 0 50 JHAA CN1CCC[C@H]1CCNC(=O)[C@@H]1C[C@H](COc2cccc(F)c2)CN(Cc2ccc(O)cc2)C1 14732852 OHMAVIDXMASJOA-ZDXQCDESSA-N 469.601 3.649 0 50 JHAA CCc1ccc(CNc2cc(C(=O)NCc3cn4ccccc4n3)cc(S(=O)(=O)NC(C)C)c2)o1 14747166 VLNJZMWOFOWVJF-UHFFFAOYSA-N 495.605 3.719 0 50 JHAA CC(C)(CN[C@H]1CCc2c(sc3ncn(CC4CCCCC4)c(=O)c23)C1)N1CCOCC1 20325073 AFBBPXVZINLMIM-IBGZPJMESA-N 458.672 3.596 0 50 JHAA CSc1ccc(S(=O)(=O)Nc2ccc(OC3CCN(C)CC3)cc2)cc1C(=O)N1CCCC1 65362737 LWORWNHQRBZWFG-UHFFFAOYSA-N 489.663 3.918 0 50 JHAA COc1ccc(-c2nn3c(nc2=O)-c2cc(Br)ccc2NC32CCOCC2)cc1 170620104 RSKXEIXSIDQUCE-UHFFFAOYSA-N 455.312 3.632 0 50 JHAA CC(C)OC(=O)c1ccc(NC(=O)[C@H](Cc2ccccc2)N2C(=O)[C@@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1 239173813 OSNKZCQBNGQVSR-KVFBUXGHSA-N 472.541 3.609 0 50 JHAA O=C1CC[C@H](c2ccccc2)CCNC(=O)CN(C(=O)c2cc3ccccc3s2)CCCN1 1875240369 BPXFTHDPCHDYIM-FQEVSTJZSA-N 463.603 3.934 0 50 JHAA O=C(Cc1ccc(-n2cccc2)cc1)N[C@@H]1CCN(C(=O)Cc2ccc(-n3cccc3)cc2)C1 2325817104 GURJFDAUGFBCEB-XMMPIXPASA-N 452.558 3.770 0 50 JHAA O=C(N[C@]1(C(=O)O)CCC[C@H]2C[C@@H]21)c1ccc(NS(=O)(=O)c2ccc(Br)s2)cc1 2325851566 CEJNOCUHTQQPKN-PTAUBWNISA-N 499.408 3.685 0 50 JHAA COC(=O)c1c(C(=O)OC)c2cc(-c3ccc(OC)c(OC)c3)ncn2c1C(=O)c1ccccc1 632510 NEMVRRYIGJMVIM-UHFFFAOYSA-N 474.469 3.823 0 50 JHAA CCOC(=O)c1ccc(NC(=O)CSc2nnc(COc3cc(C)ccc3C)n2C)cc1 1066658 LHZLEGPMWNCGJN-UHFFFAOYSA-N 454.552 3.918 0 50 JHAA COc1ccc(N(CC(=O)Nc2cccc(C(C)=O)c2)S(=O)(=O)c2ccccc2)cc1OC 1142711 DEXPBMVWLDJABN-UHFFFAOYSA-N 468.531 3.740 0 50 JHAA CCc1ccc(NC(=O)CSc2nc3ccc(NC(=O)CSc4nnnn4C)cc3s2)cc1 2843658 ZEMHCINHNJXZHE-UHFFFAOYSA-N 499.647 3.844 0 50 JHAA CC(C)Oc1ccc(CNC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc4c(ccn4C)c3)C2)cc1 8609588 OXNYKTOLIKQGOX-OAQYLSRUSA-N 469.607 3.683 0 50 JHAA Cc1ncc2c(c1CNC(=O)/C=C/c1cccs1)CCN(C(=O)c1ccc3c(c1)OCCO3)C2 11785551 YNNBDIIRZJKRGR-FNORWQNLSA-N 475.570 3.751 0 50 JHAA Cc1ncc2c(c1CNC(=O)c1ccsc1)CCN(C(=O)c1cccc(N3CCCC3=O)c1)C2 11790964 MYYLSZYKQSBVGB-UHFFFAOYSA-N 474.586 3.707 0 50 JHAA Cc1ccccc1N1CCN(C(=O)C[C@]2(c3ccccc3C)CC(=O)N(Cc3ccncc3)C2=O)CC1 11910258 WWGHBFMHAOQVCP-SSEXGKCCSA-N 496.611 3.634 0 50 JHAA CN(C)CC(=O)N(C)[C@@H](Cc1ccccc1)C1CCN(C(=O)Cc2c[nH]c3ccccc23)CC1 12097560 WOJQTQSFAJDZMT-SANMLTNESA-N 460.622 3.580 0 50 JHAA O=C(Nc1nc2ccccc2n1CCN1CCOCC1)c1ccnn1COc1ccccc1Cl 13959990 VYHKVVCAJBKXOZ-UHFFFAOYSA-N 480.956 3.507 0 50 JHAA COC(=O)c1c(NC(C)=O)c2cc(N[C@@H](C)CC(C)(C)O)cnc2n1CCc1ccc(OC)cc1 14542434 FZAYQPGCBBWHLT-INIZCTEOSA-N 482.581 3.994 0 50 JHAA Cc1ccc(CNC(=O)c2cn(CCc3ccccn3)cc(C(=O)NCc3ccc(C)o3)c2=O)cc1 14984164 JWZZDVWOZDQRSR-UHFFFAOYSA-N 484.556 3.556 0 50 JHAA O=C(NCc1ccccc1F)c1ccc(N2CCC(N3CCN(c4ccccn4)CC3)CC2)cc1 15004681 TVYSLSXTSMEBFX-UHFFFAOYSA-N 473.596 3.942 0 50 JHAA COc1ccc(Br)cc1CN1CCN(C(=O)COc2ccc(Cl)cc2)CC1 19889263 DGDYMVZLCDDEFM-UHFFFAOYSA-N 453.764 3.834 0 50 JHAA COC(=O)c1c(NC(=S)NNS(=O)(=O)c2ccc(C(C)(C)C)cc2)sc2c1CCCC2 20468239 JRLLTMTUFAHJFS-UHFFFAOYSA-N 481.665 3.891 0 50 JHAA CCOc1ccc(/C=c2/sc3n(c2=O)[C@@H](c2ccc(OC)cc2)C(C(=O)OC(C)C)=C(C)N=3)cc1 33939284 SIQXIWOPTWILHT-NLZIUFDSSA-N 492.597 3.594 0 50 JHAA C[C@H](NC(=O)[C@@H]1C[C@H]2CCCC[C@H]2N1S(=O)(=O)c1ccc2c(c1)OCCO2)c1ccccc1 253370894 XQAUIZGXPYMWKS-GWWHBBDRSA-N 470.591 3.657 0 50 JHAA COC(=O)c1c(OC[C@H]2CCCCO2)cc(=O)n2c1CCN(C/C(C)=C/c1ccccc1)CC2 299767523 HGLUVDSJIINGBR-QMZMWQIVSA-N 466.578 3.544 0 50 JHAA CC[C@H](C)CC(=O)Nc1nc2c(s1)C(=O)C[C@@H](C(=O)NCc1nnc(-c3ccccc3)o1)C2 299801783 YADVLIWNLIRXKY-ZFWWWQNUSA-N 467.551 3.629 0 50 JHAA NC(=O)c1ccc(S(=O)(=O)NC(=O)c2sc(-c3ccccc3)nc2-c2ccccc2)s1 2325862034 GVPDCRRZTOZUKS-UHFFFAOYSA-N 469.569 3.756 0 50 JHAA Cc1cc(NS(=O)(=O)c2ccc(NC(=O)COc3ccc(Br)c(C)c3)cc2)no1 674587 XZBSNOZGASNAOR-UHFFFAOYSA-N 480.340 3.872 0 50 JHAA COc1ccc(/C=C/C(=O)N2CCCN(C(=O)/C=C/c3ccc(OC)c(OC)c3)CC2)cc1OC 695638 GFLWCURCIHTDQF-QHKWOANTSA-N 480.561 3.509 0 50 JHAA COc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)NC[C@H]4CCCO4)c(Cl)c3n2)cc1OC 709077 LNYGDRHZCVXRGH-GFCCVEGCSA-N 484.862 3.995 0 50 JHAA O=C(CN(c1cc(C(F)(F)F)ccc1Cl)S(=O)(=O)c1ccccc1)NC[C@H]1CCCO1 1107033 ZNTIOWFDJSSXKI-OAHLLOKOSA-N 476.904 3.849 0 50 JHAA CCc1cc(C(=O)NCc2c(C)ncc3c2CCN(C(=O)CCC2CCCCC2)C3)n(C)n1 12242746 RFRMLSYGSPBTJT-UHFFFAOYSA-N 451.615 3.861 0 50 JHAA CCn1c(C(=O)OC)c(NC(=O)[C@@H]2CCOC2)c2cc(N[C@@H]3CCc4ccc(OC)cc4C3)cnc21 14541682 YTUNWJKDBJAEFA-IEBWSBKVSA-N 492.576 3.796 0 50 JHAA Cn1nc(C(=O)NCc2ccc(F)cc2)c2c1CC[C@H](NC1CCN(Cc3ccccc3)CC1)C2 14753821 ARUDGTWDJIUVPU-DEOSSOPVSA-N 475.612 3.601 0 50 JHAA COC(=O)c1c(S(=O)(=O)NC2CCCC2)sc2c1CCN(Cc1cc(F)c(F)c(F)c1)C2 14994554 DXWYMFZPJWLLIT-UHFFFAOYSA-N 488.553 3.731 0 50 JHAA O=C1c2cccc(N3CCN(Cc4cccs4)CC3)c2C(=O)N1C[C@@H]1COc2ccccc2O1 15000149 MEORLVQJCHSDFF-GOSISDBHSA-N 475.570 3.506 0 50 JHAA CCOC(=O)C1CCN(C(=O)CN(c2ccc(Cl)cc2C)S(=O)(=O)c2ccc(C)cc2)CC1 16214142 DUTLRNGYSXJEQF-UHFFFAOYSA-N 493.025 3.954 0 50 JHAA CCOC(=O)C1CCN(C(=O)CN(c2cccc(Cl)c2Cl)S(=O)(=O)c2ccccc2)CC1 16214203 IXHPRWPLQFHIIA-UHFFFAOYSA-N 499.416 3.990 0 50 JHAA COc1cccc(NC(=O)C[C@H](c2cc(OC)c3c(c2)OCO3)c2c(O)cc(C)oc2=O)c1 253471419 RJLWRXHGGUWPOL-QGZVFWFLSA-N 453.447 3.560 0 50 JHAA COC(=O)c1c(OC2CCCC2)cc(=O)n2c1CCN(Cc1cccn1-c1ccc(Cl)cn1)CC2 299776842 MKFFEDKCUODZJX-UHFFFAOYSA-N 496.995 3.854 0 50 JHAA CC(C)c1ncc(Br)c(N2CC[C@@H](NC(=O)c3[nH]c4ccccc4c3Cl)[C@@H](O)C2)n1 1875330076 LTYATVPOFGKYQR-CVEARBPZSA-N 492.805 3.867 0 50 JHAA CC(=O)N1CCc2c(sc3c2c(=O)n(-c2ccccc2)c(=O)n3Cc2ccccc2Cl)C1 2693122 MJPUEVTYAUOPLD-UHFFFAOYSA-N 465.962 3.820 0 50 JHAA COc1ccc(CCNC(=O)[C@@H](C)Sc2nnc(-c3cc(Cl)ccc3O)n2C)cc1OC 2862698 WOTDNYOCVIDUGB-CYBMUJFWSA-N 476.986 3.698 0 50 JHAA CCOC(=O)c1ccccc1NC(=O)c1ccc(N(C)S(=O)(=O)c2ccc(OC)cc2)cc1 2877638 LAQCPSRTIMUGIJ-UHFFFAOYSA-N 468.531 3.949 0 50 JHAA COCc1ccc(C(=O)NCc2c(C)ncc3c2CCN(C(=O)Cc2c(F)ccc(F)c2F)C3)o1 11785973 RWMACEOEROWITI-UHFFFAOYSA-N 487.478 3.604 0 50 JHAA COc1ccc(CN(C[C@H]2CCCO2)C(=O)c2ccccc2OC)cc1OCC1(C)COC1 11910299 VGULOZOIKNJUAL-HXUWFJFHSA-N 455.551 3.941 0 50 JHAA C[C@@H](NC(=O)c1cn(C2CC2)cc(C(=O)NCC2CCCCC2)c1=O)c1nc2ccccc2[nH]1 12246274 VAYISTPWGBUDKK-MRXNPFEDSA-N 461.566 3.861 0 50 JHAA COc1cccc(C[C@@H](C2CCN(C(=O)/C=C/c3ccccn3)CC2)N(C)C(=O)C2CCOCC2)c1 14886397 FOHWRWQFYSCHDJ-NRXURXQESA-N 491.632 3.838 0 50 JHAA COc1cc(CN2CCC3(CC2)c2ccccc2[C@@H](NC(=O)CSC)[C@@H]3OC)cc2c1OCO2 14989409 RJRZTSRUBDNDKS-NOZRDPDXSA-N 484.618 3.507 0 50 JHAA O=C(Nc1ccc(Br)cn1)[C@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O 16225373 GRRSBARESNCXIK-SFHVURJKSA-N 450.292 3.690 0 50 JHAA COCC(=O)Nc1cnn(-c2ccc(C(=O)NCC3(c4ccc(OC)cc4)CCCC3)cc2)c1 19300228 IMJBWKFJLGPPGQ-UHFFFAOYSA-N 462.550 3.708 0 50 JHAA O=C(NCc1cnc(O)c2ccccc12)c1cc(S(=O)(=O)Nc2cccc(F)c2)ccc1F 1875279520 RKWXOZBZOYFEMH-UHFFFAOYSA-N 469.469 3.949 0 50 JHAA O=C(N[C@H](CNC(=O)[C@@H]1CCCc2n[nH]cc21)c1ccc2ccccc2c1)c1cncc(F)c1 1875361645 XPRIVCWMFMGQEX-ZJSXRUAMSA-N 457.509 3.804 0 50 JHAA C[C@@H](Sc1nc(CC(=O)Nc2nnc(C34CC5CC(CC(C5)C3)C4)s2)cs1)C(N)=O 2325852742 QVGNDRAMTRNPBU-WJONBZRJSA-N 463.654 3.610 0 50 JHAA COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc3c(c2)OCO3)c2cc(C)cc(C)c2)cc1OC 656717 WBUHPEUSKHGDBK-UHFFFAOYSA-N 498.557 3.883 0 50 JHAA COC(=O)c1ccc(NC(=O)CN(c2cc(Cl)c(Cl)cc2Cl)S(C)(=O)=O)cc1 1110658 AGWSIYQNFWJXMW-UHFFFAOYSA-N 465.742 3.838 0 50 JHAA COc1ccc(NC(=O)CN(Cc2ccc(C)cc2)S(=O)(=O)c2ccccc2)cc1OC 1174980 DLQXROONRATMBN-UHFFFAOYSA-N 454.548 3.842 0 50 JHAA Cc1ccc(C(=O)Nc2cc(-c3nn(C)c(=O)c4ccccc34)ccc2N2CCOCC2)cc1 2225863 WVRZEHKPJUJPPP-UHFFFAOYSA-N 454.530 3.998 0 50 JHAA CCSc1nnc(NC(=O)CSc2nnc3c4cc(Br)ccc4n(C)c3n2)s1 2745935 CIPVXOZSCDEQNA-UHFFFAOYSA-N 496.441 3.973 0 50 JHAA O=C(COc1ccccc1)N[C@@H]1c2ccccc2C2(CCN(Cc3ccc(O)cc3)CC2)[C@H]1O 12100267 VZEIPSFGRSHRAH-SXOMAYOGSA-N 458.558 3.537 0 50 JHAA Cc1ccccc1Cc1c(C(=O)NCCCn2ccnc2)c(=O)cc(C)n1Cc1ccncc1 12218242 ODNGENIKTSDFTE-UHFFFAOYSA-N 455.562 3.516 0 50 JHAA COc1cc(CN2C(=O)CC[C@@H]3CN(C4Cc5ccccc5C4)CC[C@@H]32)cc(OC)c1OC 12245977 FUSIELFBDYLIRC-GGAORHGYSA-N 450.579 3.693 0 50 JHAA O=C(NCc1ccccc1)c1cn(C2CC2)cc(C(=O)N2CCOc3ccc(Cl)cc3C2)c1=O 14986090 XNLPOTFCHNLDLA-UHFFFAOYSA-N 477.948 3.801 0 50 JHAA COc1ccccc1Cn1cc(C(=O)NCc2ccc(C)o2)c(=O)c(C(=O)N2CCCC[C@@H]2C)c1 14991035 NVVCXQCOHKVUMU-SFHVURJKSA-N 477.561 3.751 0 50 JHAA CCn1c(-c2cccc(OC)c2)nc2cc(NC(C)=O)cc(C(=O)N(C)Cc3cc(C)[nH]n3)c21 19113863 XKJSSRDMMWMYCS-UHFFFAOYSA-N 460.538 3.994 0 50 JHAA COc1ccc(CN2CCc3c(C(=O)N(C)[C@@H](C)c4ccco4)c(OC)cc(=O)n3CC2)cc1C 20455486 ZFSPAOVXFUXDGC-IBGZPJMESA-N 479.577 3.658 0 50 JHAA CCOC(=O)c1cnn(-c2cc(=O)n(C)c3ccccc23)c1CNCCc1c[nH]c2ccccc12 55341407 JFVQRWWBCMUDOF-UHFFFAOYSA-N 469.545 3.715 0 50 JHAA COC(=O)c1ccc([C@@H]2[C@H]3C(=O)N(c4ccc(OC)cc4)C(=O)[C@@H]3ON2c2ccccc2)cc1 169620957 TVMHIMKEVYLVGY-DNVJHFABSA-N 458.470 3.533 0 50 JHAA Cc1ccc(C(=O)CN(C(=O)c2ccc(Cl)cc2)N2C(=O)[C@H]3[C@H]4C=C[C@@H]([C@H]5C[C@H]54)[C@H]3C2=O)cc1 239229172 UVBJHFDFVYTVDW-PYSZQBSGSA-N 474.944 3.942 0 50 JHAA COc1cc(/C=C2/SC(=O)N(CCNC(=O)[C@H]3C[C@H]4CC[C@H]3C4)C2=O)ccc1OC(F)F 253417734 NCEHNXBJEAMMCD-QTLXBAEESA-N 466.506 3.885 0 50 JHAA CCCC[C@H](OC(=O)c1cccc(S(=O)(=O)N2CCCC[C@H]2C)c1)C(=O)Nc1cc(C)on1 923760783 NAMYRUPDGAKBEC-UZLBHIALSA-N 477.583 3.900 0 50 JHAA COc1cc(SC)c(OC)cc1CN1CCCNC(=O)CC[C@@H](c2ccccc2)CCNC(=O)C1 1875242058 LQXUCRWQUSRTQF-OAQYLSRUSA-N 499.677 3.818 0 50 JHAA O=C(CN1CCN(C(=O)c2cccc(O)c2)CC1)NC[C@@H](c1ccccc1)c1c[nH]c2ccccc12 1875325337 LVFFXKIIMCWYIV-VWLOTQADSA-N 482.584 3.580 0 50 JHAA Cc1ccc(C(=O)N2CCC(C(=O)Nc3ccccc3O)CC2)cc1N1C(=O)[C@H]2CCCC[C@@H]2C1=O 2325850866 KDTOAJGSQMZMKS-SFTDATJTSA-N 489.572 3.871 0 50 JHAA COc1ccc(CC(=O)N[C@@H](C)c2nnc(SCC(=O)Nc3ccc(F)c(Cl)c3)n2C)cc1 2867125 IPVXEIPZAMULSW-ZDUSSCGKSA-N 491.976 3.767 0 50 JHAA CCc1ccc(NC(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)cc1 8595953 QTDKOBZDDZWBOS-RUZDIDTESA-N 491.613 3.686 0 50 JHAA COc1ccc(NC(=O)CSc2nc(N)c(C(=O)Nc3ccc(N(C)C)cc3)s2)cc1 8681158 MNLBDDFCHMJAKZ-UHFFFAOYSA-N 457.581 3.783 0 50 JHAA CCOC(=O)N1CCN(C(=O)c2ccc(N3CCC(NC[C@H](C)c4ccccc4)CC3)cc2)CC1 12162503 ZJAVKDCCBLIXRB-QFIPXVFZSA-N 478.637 3.963 0 50 JHAA Cc1cc(=O)c(C(=O)NC2CCN(Cc3ccccc3)CC2)c(C)n1C[C@H]1COc2ccccc2O1 12191257 BTZMJCMHPKRMDH-DEOSSOPVSA-N 487.600 3.700 0 50 JHAA O=C(NCc1cccnc1)c1cc2cc(C3(O)CCN(Cc4ccc5c(c4)OCO5)CC3)ccc2o1 14981815 DTRJCKYALOMKKB-UHFFFAOYSA-N 485.540 3.970 0 50 JHAA CCC[C@]1(C2CCN(C(=O)CCc3cccs3)CC2)NC(=O)N(CCc2ccccn2)C1=O 14984037 VOXLAWQSLGQIPH-RUZDIDTESA-N 468.623 3.648 0 50 JHAA O=C(c1cc(-c2ccccc2)no1)N1CCC2(CC1)C[C@@H]2C(=O)N1CCN(c2ccccc2)CC1 14998450 SQDLYXGZPVECRL-HSZRJFAPSA-N 470.573 3.933 0 50 JHAA Cc1ccc(S(=O)(=O)Oc2ccc(Br)cc2/C=C2\SC(=N)NC2=O)cc1 15223125 IXRDZAHYANGRJR-DHDCSXOGSA-N 453.339 3.664 0 50 JHAA CCOC(=O)C1CCN(C(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccccc3C)c2)CC1 16448797 XTUASNCPKGTXOX-UHFFFAOYSA-N 464.971 3.865 0 50 JHAA COc1ccc(-c2ccc(C(=O)N3CCN(C(=O)c4ccco4)CC3)c(N3CCSCC3)n2)cc1 20138592 FPHAPVHDUMEFTC-UHFFFAOYSA-N 492.601 3.502 0 50 JHAA C[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)N[C@@H]1C(=O)N(C)c2ccccc2-c2ccccc21 22056928 QSHGISMANBKLQL-OWJWWREXSA-N 463.484 3.513 0 50 JHAA in-vitro COCC(=O)Nc1cc(C(=O)NC[C@@H]2C[C@H]3C=C[C@H]2C32CC2)c2c(c1)nc(-c1ccncc1)n2C 104397755 SJVLCVNNEMFWIR-WAOWUJCRSA-N 471.561 3.552 0 50 JHAA C[C@@H]1C(=O)Nc2cc(C(=O)N[C@@H](Cc3ccc(F)cc3)[C@H]3COc4ccccc4O3)ccc2N1C 1875334309 JBSIRMQVDRPDOE-YFLQWDEBSA-N 475.520 3.784 0 50 JHAA O=C1CC[C@@H](N2Cc3cc(NC(=O)N4CC[C@@H](C(F)(F)F)c5ccccc54)ccc3C2=O)C(=O)N1 2325901497 IOGJBYYOSBIOMO-IEBWSBKVSA-N 486.450 3.536 0 50 JHAA Cc1cc(N(CC(=O)Nc2ccccc2C(=O)NCC(C)C)S(C)(=O)=O)ccc1Br 1063071 SJARNKURFVTELV-UHFFFAOYSA-N 496.427 3.548 0 50 JHAA O=C(NC(=S)Nc1ccc(N2CCN(C(=O)c3ccccc3)CC2)cc1)c1cccs1 2826538 MBXIITSIAZATMT-UHFFFAOYSA-N 450.589 3.837 0 50 JHAA COCCN1C(=O)N[C@@](Cc2ccccc2Cl)(C2CCN(C(=O)c3ccccc3C)CC2)C1=O 11872556 RZRQCEOCYCSKIW-SANMLTNESA-N 483.996 3.680 0 50 JHAA COC(=O)c1c(S(=O)(=O)Nc2ccccc2C)sc2c1CCN(C(=O)[C@H]1C[C@@H]3C=C[C@H]1C3)C2 12148980 CHURDUDLRRLZOI-RYRKJORJSA-N 486.615 3.741 0 50 JHAA O=C([C@H]1C[C@@H]2C=C[C@H]1C2)N1CCC([C@@]2(c3ccccn3)NC(=O)N(CCc3cccs3)C2=O)CC1 12213110 DOUXQTABLVQOSK-GGWUPGGRSA-N 490.629 3.584 0 50 JHAA COc1ccc(C[C@@]2(CCC(=O)N[C@H](CCn3ccnc3)c3ccccc3)CCC(=O)N2)cc1 12246315 UENLQARLROXBIU-SHQCIBLASA-N 460.578 3.811 0 50 JHAA COc1ccccc1[C@@H]1CCCN1C1CCN(c2ccc(C(=O)NCCN3CCOCC3)cc2)CC1 19217883 GXWLXNFSEKPBKR-MHZLTWQESA-N 492.664 3.563 0 50 JHAA O=C(Nc1ccc(C23C[C@H]4C[C@@H](CC(O)(C4)C2)C3)cc1)c1ccc(S(=O)(=O)N2CCOCC2)cc1 100739326 OCGHVYYWJMZMEB-KDGKYOGISA-N 496.629 3.543 0 50 JHAA Cc1ccsc1C(=O)N1CCC([C@@]2(Cc3ccccc3)NC(=O)N(CCN3CCCC3)C2=O)CC1 299757165 NJGMFLQRGSFILX-HHHXNRCGSA-N 494.661 3.538 0 50 JHAA CC(C)(CNC(=O)c1cnn(-c2nccc(-c3ccccc3F)n2)c1-c1ccco1)N1CCOCC1 299772843 AYRWNTNMIORLEM-UHFFFAOYSA-N 490.539 3.569 0 50 JHAA COc1ccc([C@@H]2[C@H](C(=O)NCc3ccc(C)n(C)c3=O)CCC(=O)N2c2ccc(C)cc2)cc1 1875309418 PXLNAQSXIZZJPQ-AOYPEHQESA-N 473.573 3.811 0 50 JHAA O=C(CN1CC[C@@H](OCCCc2ccccc2)C1)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1 1875312644 HQLJVZIPUIAHOY-RUZDIDTESA-N 499.677 3.914 0 50 JHAA C[C@@H]1C[C@H](c2ccccc2)CN1C(=O)[C@H]1[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C(=O)N(Cc5ccccc5)C(=O)[C@H]43)[C@H]12 1875329424 VGJPZUVNEXRZBZ-NGWWTSINSA-N 466.581 3.870 0 50 JHAA COC(=O)c1cc(NS(=O)(=O)c2ccc(Oc3ccc(F)cc3)c(Br)c2)nn1C 2325819053 PNEHLSVZDHYJLN-UHFFFAOYSA-N 484.303 3.701 0 50 JHAA CCn1c(SCC(=O)Nc2ccc(OC)cc2)nnc1[C@H](C)NC(=O)c1ccccc1C 1130796 VEWBXKXNWPJQEG-INIZCTEOSA-N 453.568 3.837 0 50 JHAA COCCn1c(-c2ccccn2)nc2cc(NC(C)=O)cc(C(=O)NCCc3ccccc3F)c21 11784670 FNVPVHBAPMLPFZ-UHFFFAOYSA-N 475.524 3.815 0 50 JHAA CC[C@@H](C)CC(=O)N1CCC([C@@]2(c3cccnc3)NC(=O)N(CCc3cccs3)C2=O)CC1 11786949 DTLALNNWVSQTIH-CJAUYULYSA-N 468.623 3.808 0 50 JHAA COCc1ccc(C(=O)NCc2c(C)ncc3c2CCN(C(=O)c2cc4ccccc4[nH]2)C3)o1 11839541 HCTJKUGGAUUTHH-UHFFFAOYSA-N 458.518 3.739 0 50 JHAA Cc1c(CN2CCC([C@]3(CC(C)C)NC(=O)N(CCc4cccs4)C3=O)CC2)cnn1C 11909200 WENITRRBCSNFRO-DEOSSOPVSA-N 457.644 3.581 0 50 JHAA CN(Cc1ccsc1)C(=O)C[C@@]1(c2ccccc2)CC(=O)N(CCCOc2cccnc2)C1=O 12056587 XQWURYUNDIOLEN-SANMLTNESA-N 477.586 3.658 0 50 JHAA COC(=O)c1cc(CNC(=O)Cc2ccccc2F)cc(NS(=O)(=O)c2ccccc2Cl)c1 12246635 MAFXIHZOMTVIEB-UHFFFAOYSA-N 490.940 3.925 0 50 JHAA COC(=O)c1cc(CNC(=O)Cc2cccc(F)c2)cc(NS(=O)(=O)c2ccccc2Cl)c1 12246696 BFIXGGXBTULJFG-UHFFFAOYSA-N 490.940 3.925 0 50 JHAA CCC(CC)C(=O)N1CCc2c(sc(S(=O)(=O)Nc3ccc(F)c(F)c3)c2C(=O)OC)C1 12281377 BQHHVBQXQVROGF-UHFFFAOYSA-N 486.562 3.935 0 50 JHAA O=C(O)CCCCCC[C@H]1C(=O)N(Cc2ccccc2)C(=O)N1NC[C@@H](O)C1CCCCC1 13884901 YZJVWSKJHGEIBL-FCHUYYIVSA-N 459.587 3.690 0 50 JHAA in-vitro CSC[C@H](C)N1CCC2(CC1)C(=O)N(Cc1cccnc1)C(=O)N2CCc1ccccc1 14732863 LPGRYCICSJWPGU-FQEVSTJZSA-N 452.624 3.675 0 50 JHAA CN(C(=O)c1cccs1)[C@@H](Cc1ccccc1F)C1CCN(C(=O)c2cc[n+]([O-])cc2)CC1 14952319 MFDKHEWNPJSNJZ-QFIPXVFZSA-N 467.566 3.756 0 50 JHAA CCOC(=O)[C@H]1CCCN(Cc2cc3cc4c(cc3n(CCN3CCCCC3)c2=O)CCC4)C1 14995913 RGDULXORSRNKGS-QHCPKHFHSA-N 465.638 3.751 0 50 JHAA CCOC(=O)[C@H](C)Sc1ncnc2c1sc1nc(N3CCOCC3)c3c(c12)CC(C)(C)OC3 20130205 IRJIADLDKMNDIU-ZDUSSCGKSA-N 488.635 3.971 0 50 JHAA COc1ccc([C@H]2CC(c3ccccc3)=NN2C(=O)CSC(=S)N2CCOCC2)cc1 38226589 RDLPTRMHFAMGCB-OAQYLSRUSA-N 455.605 3.723 0 50 JHAA COc1ccc(N2C(=O)NC(=O)[C@]3(Cc4cccc(F)c4N4C[C@H](C)C[C@@H](C)[C@@H]43)C2=O)cc1 248134830 MHYIXUUGVOGOGQ-MYLOEWHJSA-N 451.498 3.511 0 50 JHAA Cc1c(C(=O)NC[C@@H]2C[C@H]3C=C[C@H]2C32CC2)sc2ncnc(N3CCC(N4CCOCC4)CC3)c12 257371892 GRNGXZYRMOVXAR-QKNQBKEWSA-N 493.677 3.633 0 50 JHAA COc1ccc(C[C@@H]2c3cc(O)c(OC)cc3CCN2C(=O)c2cc(C)cc(C(N)=O)c2)cc1O 1875360980 OLYTUWZXFUAEIF-OAQYLSRUSA-N 476.529 3.505 0 50 JHAA COc1cc(OC)cc(N2CC[C@@H](NC(=O)C3CCN(Cc4ccc(Cl)s4)CC3)C2=O)c1 2325842847 KNDXTMHKNJVQAZ-HXUWFJFHSA-N 478.014 3.552 0 50 JHAA O=C(Oc1ccc(S(=O)(=O)c2ccc(OC(=O)c3cccnc3)cc2)cc1)c1cccnc1 1190141 BPIHSYHHGHQMBP-UHFFFAOYSA-N 460.467 3.748 0 50 JHAA O=C1Nc2c(S(=O)(=O)Oc3ccccc3)cc(S(=O)(=O)Oc3ccccc3)c3cccc1c23 2953022 ARONUFKYFBIWKS-UHFFFAOYSA-N 481.507 3.941 0 50 JHAA COC(=O)C1CCN(Cc2ccc3c(c2)CN(C(=O)Cc2ccc(Cl)cc2)CCO3)CC1 11789006 VMXDUPFYIAGSTR-UHFFFAOYSA-N 456.970 3.689 0 50 JHAA O=C(c1ccc(F)c(F)c1)N1CCC([C@]2(c3cccnc3)NC(=O)N(Cc3ccsc3)C2=O)CC1 14882415 RDBYMOWUUYSJLE-RUZDIDTESA-N 496.539 3.921 0 50 JHAA CC(C)NC(=O)c1cn(CC2CCCCC2)cc(C(=O)N(C)Cc2nnc(-c3ccccc3)o2)c1=O 14962284 BMGYFBITOFJSID-UHFFFAOYSA-N 491.592 3.889 0 50 JHAA Cc1ncc2c(c1CNC(=O)Cc1cccs1)CCN(C(=O)c1ccc(N3CCCC3=O)cc1)C2 14995565 AUURKXKMCAUWQJ-UHFFFAOYSA-N 488.613 3.636 0 50 JHAA C[C@H]1CCCCN1C(=O)[C@@H]1CCCN(c2cccc3c2C(=O)N(Cc2nccs2)C3=O)C1 14995975 FEUDJZCPLPQPGK-DLBZAZTESA-N 452.580 3.557 0 50 JHAA COC(=O)c1sc2nc(CN3CCN(C)CC3)ccc2c1NC(=O)c1cccc(C)c1C 19635634 ZHOMBGBBMCXGLG-UHFFFAOYSA-N 452.580 3.699 0 50 JHAA COC(=O)c1sc(NC(=O)c2cc3cc(Br)ccc3oc2=N)c(C(=O)OC)c1C 20295122 VRWSKTZMCYJCEE-UHFFFAOYSA-N 479.308 3.870 0 50 JHAA COc1ccc(CNC(=O)c2c(OC)cc(=O)n3c2CCN(Cc2ccccc2Cl)CC3)cc1 23129204 WTSOFMLKPUTRDL-UHFFFAOYSA-N 481.980 3.507 0 50 JHAA COc1ccc(-c2cc(N3CCCN(C(=O)C4CCN(C(=O)c5ccccc5)CC4)CC3)[nH]n2)cc1 169753089 JFALUYKNWHJNSF-UHFFFAOYSA-N 487.604 3.676 0 50 JHAA O=C(O)CCCNC(=S)Nc1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21 514250852 IPVZNIANELKKNG-UHFFFAOYSA-N 492.509 3.817 0 50 JHAA COc1ccc(C(=O)N2CCC[C@@H](C(=O)NC[C@@H](CO)c3ccc(F)cc3)C2)c2ccccc12 1875309486 YZVCNTNDMSXTHD-UXHICEINSA-N 464.537 3.732 0 50 JHAA Cc1ccc(S(=O)(=O)N(C)C)cc1C(=O)Nc1ccc(F)c(-c2cn(C[C@@H]3[C@H]4CCC[C@H]43)nn2)c1 1875338139 OLDUKRPSWFVACD-NGRWLJPCSA-N 497.596 3.941 0 50 JHAA CC(C)(C)[C@H](NC(=O)CSc1ncnc2c1oc1ccccc12)c1nc(-c2nc[nH]n2)no1 1875351003 HZFNXPPXGNHXOM-MRXNPFEDSA-N 464.511 3.540 0 50 JHAA CC(C)[C@H]1CCc2nc(NC(=O)C(=O)N[C@H](C)c3ccc(N4CCCNC4=O)cc3)sc2C1 2325878925 ALYRDGHUGZNUBN-WBVHZDCISA-N 469.611 3.640 0 50 JHAA O=C1CC[C@@](CCC(=O)N2CCN(c3ncc4ccccc4n3)CC2)(Cc2ccc(Cl)cc2)N1 11870981 XIWKQNXQVPTTJV-AREMUKBSSA-N 477.996 3.604 0 50 JHAA O=C(NCc1nc2ccc(Cl)cc2[nH]1)c1cn(C2CCCCC2)cc(C(=O)NC2CC2)c1=O 12240466 ZRTDPNAPOIAHCH-UHFFFAOYSA-N 467.957 3.705 0 50 JHAA COC(=O)c1cccc(-c2cc(Cl)c3c(c2)C[C@@H](CNC(=O)CSc2ncccn2)O3)c1 12245820 LFDBNVQJMUADAZ-SFHVURJKSA-N 469.950 3.796 0 50 JHAA COC(=O)c1ccc(N2CCN(C)CC2)c(NC(=O)c2cc(Cl)cc(Cl)c2OC)c1 12855559 WMRCSXCSPJGEBQ-UHFFFAOYSA-N 452.338 3.793 0 50 JHAA C[C@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(NS(=O)(=O)c3ccc(Br)cc3)cc2)C1 13949171 IQMDSNDHBSSGSH-GASCZTMLSA-N 487.441 3.917 0 50 JHAA CN(Cc1cnn(-c2ccc(F)cc2)c1)C1CCN(c2ccc(C(=O)N3CCOCC3)cc2)CC1 14889621 BPLFPJHHCQNUKM-UHFFFAOYSA-N 477.584 3.585 0 50 JHAA COc1cc(CN(C(=O)c2cc3ncccn3n2)C2CCCC2)cc(OC)c1OC[C@@H]1CCCO1 14968624 UDHXRJQTYLJVIS-FQEVSTJZSA-N 480.565 3.889 0 50 JHAA C[C@H](NC(=O)c1cccc(N2CCCC2=O)c1)c1nnc(SCCOc2ccc(F)cc2)n1C 14993530 XODNYEUGFKVWJV-INIZCTEOSA-N 483.569 3.743 0 50 JHAA C[C@@H](NC(=O)c1ccc(-n2cc(NC(=O)C3CCOCC3)cn2)cc1)c1cnn(-c2ccccc2)c1 19608362 PCERHARGABEYOZ-LJQANCHMSA-N 484.560 3.914 0 50 JHAA Cn1nc(C(F)(F)F)c2cc(C(=O)Nc3ccc(OCCN4CCOCC4)cc3)sc21 20616984 DQXUAGSCBJGHBN-UHFFFAOYSA-N 454.474 3.617 0 50 JHAA O=C(CN(CCc1ccccc1)S(=O)(=O)c1ccc(Cl)cc1)NCCc1ccccc1 22135398 YRXKKKARXKAFQD-UHFFFAOYSA-N 456.995 3.932 0 50 JHAA CCOC(=O)c1ccc(N2C(=O)[C@H]3[C@@H]4C[C@@H]([C@@H]5Sc6[nH]c(=O)sc6[C@H](c6ccccc6O)[C@H]45)[C@H]3C2=O)cc1 241738533 QYHXPBBRMBSVRE-ICFCFMMHSA-N 548.642 3.997 0 50 JHAA COCCCN(C[C@@H]1CCCN2CCCC[C@@H]12)C(=O)C[C@H]1NC(=O)N(c2ccc(C(C)C)cc2)C1=O 409415256 YJOKVJLOOWRJQW-CAOCKLPOSA-N 498.668 3.755 0 50 JHAA CNC(=O)[C@@H]1CN(C(=O)c2cc(-c3ccc4c(c3)OCCO4)nc3ccccc23)c2ccccc2O1 728222364 VLSBVZZHMNADRC-SANMLTNESA-N 481.508 3.827 0 50 JHAA O=C(N[C@@H]1CCS(=O)(=O)C1)c1c(NC(=O)[C@H]2C[C@H]2c2ccc(Cl)cc2)sc2c1CCCC2 1775977811 XGVYFZOJNUIEKX-NJAFHUGGSA-N 493.050 3.939 0 50 JHAA O=C(N[C@@H]1CN(Cc2ccccc2)C[C@H]1c1ccc(F)cc1)N1CCS(=O)(=O)c2ccccc2C1 1875309195 XJBUSEOKQDPEKV-LOSJGSFVSA-N 493.604 3.793 0 50 JHAA CC(C)[C@H]1CCc2nc(NC(=O)C(=O)N[C@@H](C)c3ccc(N4CCCNC4=O)cc3)sc2C1 2325878924 ALYRDGHUGZNUBN-RDJZCZTQSA-N 469.611 3.640 0 50 JHAA O=C(CN(Cc1ccc(Cl)cc1)S(=O)(=O)c1ccccc1)Nc1ccc2c(c1)OCO2 1161193 XMKRDBWWRFMXFN-UHFFFAOYSA-N 458.923 3.898 0 50 JHAA COC(=O)c1cccc(NC(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccccc2)c1C 2852373 SIGFNXJAJNKFSX-UHFFFAOYSA-N 456.495 3.755 0 50 JHAA O=C1CCCN1C[C@H](CN1CCCCC1)Sc1nc2ccccc2c(=O)n1-c1ccccc1 9438758 UXODTBJUKFXMKN-NRFANRHFSA-N 462.619 3.955 0 50 JHAA CCC[C@]1(C2CCN(C(=O)[C@H]3C[C@@H]4C=C[C@H]3C4)CC2)NC(=O)N(CCc2cccs2)C1=O 11872707 KDJIGCXUFNZSFN-KPEVFZTJSA-N 455.624 3.832 0 50 JHAA O=C(Cc1cscn1)N1CCOc2ccc(CN3CCC(Oc4cccnc4)CC3)cc2C1 12191608 BKMAWYHIJITVQI-UHFFFAOYSA-N 464.591 3.545 0 50 JHAA COCCN1C(=O)N(C2Cc3ccccc3C2)C(=O)C12CCN(Cc1c[nH]c3ccccc13)CC2 14746351 QSQGPEPIPHTRIS-UHFFFAOYSA-N 472.589 3.581 0 50 JHAA COCCn1c(C(=O)OC)c(NC(=O)CCc2ccccc2)c2cc(NC3CCOCC3)cnc21 14749865 YVBHMRPHXAICJE-UHFFFAOYSA-N 480.565 3.632 0 50 JHAA CCOC(=O)[C@H]1CCCN(C(=O)c2cc(-c3cccc4ccsc34)cc(-n3cnnn3)c2)C1 14957910 NBPDCRNFTIEKNI-KRWDZBQOSA-N 461.547 3.959 0 50 JHAA CCOC(=O)[C@@H]1CCCCN1Cc1cccc(OC2CCN(C(=O)c3ccccn3)CC2)c1 14995129 OIHVCWBYZXZKSY-DEOSSOPVSA-N 451.567 3.683 0 50 JHAA CCCc1cc(C(=O)NCc2nc(-c3cccc(NC(=O)C4CCOCC4)c3)oc2C)n(C)n1 15068312 HDZAVZQEEZXSCN-UHFFFAOYSA-N 465.554 3.631 0 50 JHAA CCOC(=O)c1ccc(N2C(=O)[C@H](CC(=O)Nc3ccc(OCC)cc3)N(C3CC3)C2=S)cc1 15307557 RBYNPPGSXCXWGP-NRFANRHFSA-N 481.574 3.755 0 50 JHAA COc1ccc(C(=O)CN(C(=O)c2ccc(Cl)cc2)N2C(=O)[C@@H]3CCCC[C@H]3C2=O)cc1 18244919 SMEWVVFDGMACTD-WOJBJXKFSA-N 454.910 3.764 0 50 JHAA Cc1nc(N2CCC(C(=O)N3CCCN(C4Cc5ccccc5C4)CC3)CC2)nc2ccc(F)cc12 19113120 NSZCVYFZLDMFBX-UHFFFAOYSA-N 487.623 3.995 0 50 JHAA CCN(CC)C(=O)CN(c1ccccc1)S(=O)(=O)c1cc(Br)ccc1OC 22298737 OAHUWJBWDLCSOQ-UHFFFAOYSA-N 455.374 3.521 0 50 JHAA COC(=O)c1ccc(CN[C@H]2C[C@@H](C(=O)NCc3cccnc3)N(Cc3ccc(Cl)cc3)C2)cc1 32533088 RGIZMWPPNOUUMD-DQEYMECFSA-N 493.007 3.571 0 50 JHAA COc1cc2c(cc1OC)[C@H](c1ccccc1)N(C(=O)CCN1C(=O)[C@@H]3CCCC[C@H]3C1=O)CC2 247981311 XOSNVWHDJXXTFT-YPCDYVTLSA-N 476.573 3.743 0 50 JHAA Cn1c([C@H](Cc2ccccc2)NC(=O)CC[C@@H]2NC(=O)c3ccccc3NC2=O)nc2ccccc21 253413698 VMCWJYLBBBYQKX-GOTSBHOMSA-N 481.556 3.504 0 50 JHAA biogenic Cn1c([C@H](Cc2ccccc2)NC(=O)CC[C@H]2NC(=O)c3ccccc3NC2=O)nc2ccccc21 253413699 VMCWJYLBBBYQKX-PKTZIBPZSA-N 481.556 3.504 0 50 JHAA biogenic COC(=O)c1cc(O)cc(C(=O)N2CCCOc3cccc(c3)CC[C@H]3CCCCN3CC2)c1 1857701069 LNTAQSPKSQPISQ-HSZRJFAPSA-N 466.578 3.891 0 50 JHAA CNC(=O)c1ccc(S(=O)(=O)N2CCCCN3CCCC[C@H]3CCc3cccc(c3)OCC2)cc1 1857705252 ZNPCTEBUBXUMPG-DEOSSOPVSA-N 499.677 3.697 0 50 JHAA CCCOc1cc2c(cc1OCCC)CCN(C(=O)c1cc(C)c3c(O)nc(O)nc3n1)CC2 1875334335 KIPRXKJVVYTSGC-UHFFFAOYSA-N 466.538 3.563 0 50 JHAA O=C(NCc1ccc(CCNC(=O)c2nsc3ccccc23)cc1)c1ccn2nccc2c1 2325840031 MFPVRHZXDZLHCB-UHFFFAOYSA-N 455.543 3.847 0 50 JHAA COc1cc([C@H]2CC(=O)N(c3cccc(Br)c3)C3=C2C(=O)OC3)cc(OC)c1OC 1427650 PUAOAAXIBXQJAW-OAHLLOKOSA-N 474.307 3.806 0 50 JHAA CC(=O)Oc1ccc2c(c1)Oc1cc(OC(C)=O)ccc1C21OC(=O)c2cc(C(=O)O)ccc21 4536021 WPUZGNPQMIWOHE-UHFFFAOYSA-N 460.394 3.803 0 50 JHAA in-vitro COCC(=O)Nc1cc(C(=O)N(C)Cc2ccc3nccnc3c2)c2c(c1)nc(C1CCC1)n2C 11784842 YJDLYQDULHBWKH-UHFFFAOYSA-N 472.549 3.641 0 50 JHAA CCC[C@@]1(C2CCN(C(=O)c3cc4ccccc4o3)CC2)NC(=O)N(CC[C@H]2CCCN2C)C1=O 11967137 QKUXFFRHAFBHTJ-ZBLYBZFDSA-N 480.609 3.860 0 50 JHAA Cc1ncc2c(c1CNC(=O)/C=C/c1ccccc1)CCN(C(=O)[C@@H]1CC(=O)OC13CCCCC3)C2 12156555 FMODUNNIXLJDTI-VSFTXHECSA-N 487.600 3.870 0 50 JHAA Cc1ccccc1C[C@H](C1CCN(C(=O)CCc2scnc2C)CC1)N(C)C(=O)Cn1cccn1 12166398 PAAINIPPWAAOEJ-XMMPIXPASA-N 493.677 3.898 0 50 JHAA COc1ccc(C(=O)NCCCOc2ccc(CN3CCN(c4ccccn4)CC3)cc2)cc1OC 12206812 DLFSMUPAPGQPST-UHFFFAOYSA-N 490.604 3.620 0 50 JHAA COCCn1c(C)cc(=O)c(C(=O)N2CCN(c3ccc(F)cc3)CC2)c1CC1CCCC1 12247067 IAMBRWXENCFAGS-UHFFFAOYSA-N 455.574 3.637 0 50 JHAA CNC(=O)c1cn(C2CCCCC2)cc(C(=O)NC[C@H](c2ccccc2)N2CCCCC2)c1=O 12455019 PULVBWDPEFAGLM-XMMPIXPASA-N 464.610 3.670 0 50 JHAA COc1ccc(CCn2nc(C(=O)N(C)C)c3c2CCN(Cc2c[nH]c4ccccc24)C3)cc1 14748062 KUUFODHFIPRLJR-UHFFFAOYSA-N 457.578 3.876 0 50 JHAA CC[C@@H](C)n1cc(C(=O)NCc2ccc(-n3cccn3)cc2)c(=O)c(C(=O)N2CCCCCC2)c1 14992169 GMNMCSMWQKLNOE-HXUWFJFHSA-N 475.593 3.951 0 50 JHAA COc1cc(CN(C(=O)c2cccnc2)[C@H]2CCCCNC2=O)ccc1OCCc1scnc1C 15069662 WGAYFDOYDXQZLD-NRFANRHFSA-N 494.617 3.788 0 50 JHAA CCN(CC)C(=O)[C@@H]1CCCN(Cc2ccc3c(c2)CN(Cc2cccc(O)c2)CCO3)C1 55108238 XAINMFHFEMQEPU-HSZRJFAPSA-N 451.611 3.867 0 50 JHAA CC(C)OC(=O)c1ccc(NC(=O)[C@H](Cc2ccccc2)N2C(=O)[C@H]3[C@H]4C=C[C@H]([C@H]3C2=O)[C@@H]2C[C@@H]42)cc1 239231249 VFEYMKOGCTVGEW-JGWBXBOGSA-N 498.579 3.855 0 50 JHAA COc1ccc(N2C(=O)[C@@H]3ON(c4ccc(Br)cc4)[C@H](c4cccnc4)[C@H]3C2=O)cc1 239611814 FFBHEJYHCCZFAR-NJDAHSKKSA-N 480.318 3.904 0 50 JHAA Cc1nc(N2CCC[C@@H](C(=O)N[C@H]3CCCc4ccccc43)C2)nc2cc(S(C)(=O)=O)ccc12 299755603 GABHXIQOCFKKHU-XXBNENTESA-N 478.618 3.752 0 50 JHAA COc1ccc(CN2C(=O)N[C@H](CCC(=O)N[C@@H]3CCCc4c3[nH]c3ccccc43)C2=O)cc1 409415086 STCGTVFTRJJXPB-FGZHOGPDSA-N 460.534 3.571 0 50 JHAA CN(C(=O)OCc1ccccc1)[C@@H]1CCN(c2nnc(COc3ccc(Cl)cc3)n2C)C1 1875333765 KOWALCXAYCGISL-LJQANCHMSA-N 455.946 3.895 0 50 JHAA CC(C)[C@H](C(=O)N1CC[C@H](n2cnc3ccccc3c2=O)C1)n1cnc2cc(F)c(F)cc21 2325829820 SWHAEDQDELSACJ-OYHNWAKOSA-N 451.477 3.695 0 50 JHAA COC(=O)c1ccc(NC(=O)CN(Cc2ccc(C)cc2)S(=O)(=O)c2ccc(C)cc2)cc1 642161 JYYNELLKJWGOCF-UHFFFAOYSA-N 466.559 3.920 0 50 JHAA CCOC(=O)C1CCN(C(=O)CN(c2cccc(C)c2C)S(=O)(=O)c2ccc(C)cc2)CC1 784440 SUPZRJBYVHDUAB-UHFFFAOYSA-N 472.607 3.609 0 50 JHAA COc1ccc(Cc2nnc(SCC(=O)Nc3ccc(I)cc3)n2C)cc1 1143008 MDXLEHOFZCYYIB-UHFFFAOYSA-N 494.358 3.750 0 50 JHAA COc1ccc(/C=C/C(=O)NC(=S)Nc2ccc(I)cc2)cc1OC 1232390 IZTJDDKKIIZATK-ONNFQVAWSA-N 468.316 3.835 0 50 JHAA CCn1c(SCC(=O)Nc2c(F)cc(F)cc2Br)nnc1-c1cnccn1 2386903 GCKOEKYSMPTNIW-UHFFFAOYSA-N 455.288 3.527 0 50 JHAA COC(=O)c1ccccc1NC(=O)CSc1nc2sc(C)cc2c(=O)n1Cc1ccco1 2875777 AFDWTICPEGKODO-UHFFFAOYSA-N 469.544 3.925 0 50 JHAA CC[C@@H](C)[C@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)OCC(=O)c1ccc(Br)cc1 3465203 GXSSOZLFLKQNMP-QRWLVFNGSA-N 482.396 3.877 0 50 JHAA CCOc1ccc([C@H](CC(=O)O)NC(=O)c2ccc(OC)c(Br)c2)cc1OC 8868847 CKJCIQBSKQEUPI-HNNXBMFYSA-N 452.301 3.811 0 50 JHAA COC(=O)C1=C(C)N=c2s/c(=C/c3ccc(C(C)C)cc3)c(=O)n2[C@H]1c1ccc(OC)cc1 9334967 AJHKJYHMPAXUSK-YJADQXIJSA-N 462.571 3.540 0 50 JHAA COc1ccccc1[C@@H]1CN(CCNC(=O)c2ccc(N3CCOCC3)cc2)Cc2ccccc2O1 11786205 BEIPSMWFSRGCHX-NDEPHWFRSA-N 487.600 3.898 0 50 JHAA Cc1c(C(=O)N2CCC(c3ccccc3)CC2)sc2ncnc(NC[C@H]3CCS(=O)(=O)C3)c12 12031778 SCJDGKQGTIOZRN-QGZVFWFLSA-N 484.647 3.866 0 50 JHAA CN(C)CCN1C(=O)N[C@](CCc2ccccc2)(C2CCN(C(=O)C3(C)CCCCC3)CC2)C1=O 12164341 NLUKZLGFHOXIIL-MUUNZHRXSA-N 482.669 3.680 0 50 JHAA Cc1nc(C(=O)N2CCC([C@@H](Cc3ccccc3C)N(C)C(=O)Cn3cccn3)CC2)cs1 14882538 MTPHVWPSNCQGOM-HSZRJFAPSA-N 465.623 3.579 0 50 JHAA CCOc1ccccc1N1CCN(C(=O)c2c(CC3CCCC3)n(CCOC)c(C)cc2=O)CC1 14887501 UIGQNCVBCDGMLA-UHFFFAOYSA-N 481.637 3.897 0 50 JHAA COCCn1cc(C(=O)NCCc2cccc(Cl)c2)c(=O)c(C(=O)N(C)C2CCCCC2)c1 14887880 ZRRXTRYWTKZNGA-UHFFFAOYSA-N 474.001 3.525 0 50 JHAA CCOc1ccc2nc(N3CCC[C@H](C(=O)N4CCN(C(=O)c5cccs5)CC4)C3)nc(C)c2c1 15008168 DFXOISAZZJZCFQ-IBGZPJMESA-N 493.633 3.599 0 50 JHAA COc1ccc(-c2cc(C(F)(F)F)c3c(N)c(C(=O)N4CCN(C)CC4)sc3n2)cc1OC 16399798 CVFQKIBGFUYNDW-UHFFFAOYSA-N 480.512 3.969 0 50 JHAA O=C1C[C@@H](N(Cc2ccco2)C(=S)NCCc2ccccc2)C(=O)N1c1ccc(F)cc1 100607189 LIELUIGEIUXYLY-OAQYLSRUSA-N 451.523 3.670 0 50 JHAA COc1ccccc1N1CCN(C(=O)c2cc(=O)c(OCc3ccc(Cl)cc3)c[nH]2)CC1 218160529 PBDTYOGMRRTXLI-UHFFFAOYSA-N 453.926 3.578 0 50 JHAA CC(=O)N[C@H]1[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H](COCc2ccccc2)O[C@H]1O 238738229 BMOPHWKYXVHVMF-FYYQJAJYSA-N 491.584 3.596 0 50 JHAA CN1C(=O)NC(=O)[C@]2(Cc3cc(C(F)(F)F)ccc3N3CC[C@@H](c4ccccc4)C[C@H]32)C1=O 248030811 KYCSAEHQZZKMBY-BIFSNJIPSA-N 457.452 3.709 0 50 JHAA COC(=O)C[C@@H](c1ccccc1OCCc1ccc2c(c1)CCO2)c1c(O)ncc(C(=O)OC)c1O 253623984 XSTKNYWQNOYDPS-IBGZPJMESA-N 493.512 3.531 0 50 JHAA biogenic O=C(NC1CCN(Cc2nnn3c2CO[C@@H](c2ccccc2F)C3)CC1)c1ccc2[nH]ccc2c1 263615947 GETMRIREVDJPER-RUZDIDTESA-N 474.540 3.564 0 50 JHAA O=C(C[C@@]1(c2ccccc2)CC(=O)N(CCCOc2cccnc2)C1=O)N1CCc2sccc2C1 299757935 IMOCBYMNDKUKAI-MHZLTWQESA-N 489.597 3.584 0 50 JHAA COc1ccc(CCN2C[C@H](C(=O)N[C@@H]3CCCc4c3[nH]c3ccccc43)CC2=O)cc1OC 409415242 XVJNORQHUYGBAZ-XMSQKQJNSA-N 461.562 3.770 0 50 JHAA CCN(CC)CCN(Cc1ccccc1)C(=O)[C@@H](C)n1cc(-c2cccc(CC(=O)O)c2)nn1 1875355281 GBPHZJOCNSQIRP-HXUWFJFHSA-N 463.582 3.504 0 50 JHAA COc1cc(-c2nc3cc4c(cc3[nH]2)n(C)c(=O)n4C)cc(Br)c1OC(F)F 2325824277 XBROKZFPBCDVSM-UHFFFAOYSA-N 453.243 3.793 0 50 JHAA CCN(CC)S(=O)(=O)c1ccc(NC(=O)COc2ccc(Br)c(C)c2)cc1 674585 DXHIJOBLQJUTIC-UHFFFAOYSA-N 455.374 3.806 0 50 JHAA COC(OC)C12c3ccccc3C(c3ccccc31)[C@@H]1C(=O)N(CCc3ccccc3)C(=O)[C@@H]12 712665 HWNAFGOHPZGKRI-UTNLWQBASA-N 453.538 3.894 0 50 JHAA O=C(CN(Cc1ccccc1)S(=O)(=O)c1cc(Cl)ccc1Cl)NCc1cccnc1 921622 DETNGDNYJFXUIF-UHFFFAOYSA-N 464.374 3.896 0 50 JHAA O=C(NCc1ccc2c(c1)OCO2)C1CCC(Cn2c(=S)[nH]c3ccccc3c2=O)CC1 1114362 JGHXNEWKPCGSIS-UHFFFAOYSA-N 451.548 3.911 0 50 JHAA CCCNS(=O)(=O)c1ccc(OCC(=O)Nc2ccc(OCc3ccccc3)cc2)cc1 2857254 GPVHFYOINMRXKQ-UHFFFAOYSA-N 454.548 3.971 0 50 JHAA O=C(CN(C(=O)c1ccc(Cl)cc1)N1C(=O)CCC1=O)c1ccc(OC(=O)c2ccco2)cc1 2870569 IYBDPKONFNRIFS-UHFFFAOYSA-N 480.860 3.541 0 50 JHAA COc1ccc(CNC(=O)CN(c2ccc(Br)cc2)S(=O)(=O)c2ccccc2)cc1 3170641 BQLDSKVNCQVMNC-UHFFFAOYSA-N 489.391 3.969 0 50 JHAA O=C(c1ccccc1)c1ccc2nc(N3CCN(c4ccc(F)cc4)CC3)c3nncn3c2c1 8594184 DYLGAUDNEOKCCN-UHFFFAOYSA-N 452.493 3.974 0 50 JHAA aggregator CCOC(=O)c1sc(NC(=O)[C@@H](CC)OC(=O)[C@@H](CC(C)C)NC(=O)c2ccccc2)nc1C 8672686 NDSDAZLQEHREEM-QZTJIDSGSA-N 489.594 3.733 0 50 JHAA aggregator CCOC(=O)N1CCN(C(=O)c2ccc(N3CCC(NCc4cc(F)cc(F)c4)CC3)cc2)CC1 11791449 YTPQMDPEOYQIGS-UHFFFAOYSA-N 486.563 3.638 0 50 JHAA CCC[C@]1(C2CCN(C(=O)Cc3c(F)cccc3Cl)CC2)NC(=O)N(C[C@@H]2CCCO2)C1=O 11841077 WKPVFPQFUVJNKT-BXKMTCNYSA-N 479.980 3.530 0 50 JHAA COCC(=O)Nc1cc(C(=O)N(C)Cc2cnc3ccccn23)c2c(c1)ncn2CCc1ccccc1 11912124 HJFDNYZKKHCXDZ-UHFFFAOYSA-N 496.571 3.784 0 50 JHAA COc1ccc(NC(=O)COC(=O)[C@@H](CSCc2ccccc2)NC(=O)c2ccccc2)cc1 12420960 NDIMZWNPIQVJAA-HSZRJFAPSA-N 478.570 3.909 0 50 JHAA CN1CCC[C@H](CNC(=O)c2cc(NCc3ccsc3)cc(S(=O)(=O)NC(C)(C)C)c2)C1 14532763 ODOLHGJMLPIWFV-QGZVFWFLSA-N 478.684 3.509 0 50 JHAA O=C(NC[C@H]1OCCc2ccccc21)c1cn(C2CC2)cc(C(=O)NC2CCCCCC2)c1=O 14975025 VQGGWYFUNRFNTL-XMMPIXPASA-N 463.578 3.680 0 50 JHAA CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccs3)c(=O)n2[C@@H]1c1ccc(SC)cc1 16711788 ZWWCESCVUXVNGD-XYSGSMRZSA-N 456.614 3.582 0 50 JHAA COc1cccc(CNc2ncnc3sc(C(=O)N4CCC(N5CCOCC5)CC4)c(C)c23)c1 19787132 SVURRWGKTMEWHK-UHFFFAOYSA-N 481.622 3.557 0 50 JHAA COc1ccccc1NC(=O)C1CCN(C(=O)c2ncn3c2CO[C@@H](c2ccc(F)cc2)C3)CC1 169758819 FGFNZRPOOXGMGK-HSZRJFAPSA-N 478.524 3.793 0 50 JHAA COc1ccc(OC)c(N2C(=O)[C@H]3[C@@H](C2=O)[C@H](C(=O)c2ccco2)N2C=Cc4ccccc4[C@@H]32)c1 247894983 CSJAVUDXEOWLEA-UARRHKHWSA-N 470.481 3.695 0 50 JHAA NC(=O)c1cc2c(nc1O)CCC[C@H]2NC(=O)c1cc(-c2ccc3c(c2)OCCO3)nc2ccccc12 875711921 FQZIPSVRJLRJKF-OAQYLSRUSA-N 496.523 3.680 0 50 JHAA C[C@@H](NC(=O)CN1C(=O)N[C@](C)(c2cccnc2Cl)C1=O)c1ccc(Cl)cc1Cl 1307320781 YYGHPGBMNFXAHN-GIGQVBGESA-N 455.729 3.686 0 50 JHAA O=C1N(Cc2ccccc2)C(=O)C23CN(Cc4ccccc4)CC12CN(Cc1ccccc1)C3 1776007378 OZCFMVWSTRYNGS-UHFFFAOYSA-N 451.570 3.560 0 50 JHAA CC(=O)c1cnc(N2CCCC(=O)N3CCCC[C@H]3CCc3cccc(c3)OCC2)nc1C 1857688857 PFGMCKWZYURNLI-QFIPXVFZSA-N 450.583 3.981 0 50 JHAA O=C([C@@H](Cc1ccccc1)N1Cc2ccccc2C1=O)N1CCC[C@H](c2nnc3ccccn23)C1 1875308887 GDYUNSCBHUCITB-LADGPHEKSA-N 465.557 3.703 0 50 JHAA NC(=O)CSc1nc2sc3c(c2c(=O)n1-c1ccc(Br)cc1)CCCC3 634702 ZJGMMBRFDABZEA-UHFFFAOYSA-N 450.383 3.666 0 50 JHAA O=C(Cn1cnc2ccc(Br)cc2c1=O)c1ccc(I)cc1 639146 MDPOFVXNDRKZRF-UHFFFAOYSA-N 469.076 3.647 0 50 JHAA Cc1cc2c(=O)n(NC(=O)Cn3nc(C(F)F)c(Br)c3C3CC3)c(C)nc2s1 2786835 TVPHBGGOHCIGHF-UHFFFAOYSA-N 472.315 3.619 0 50 JHAA CCOc1cc(C(=O)Nc2ccccc2N2CCN(C(C)=O)CC2)cc(OCC)c1OCC 8832539 DLKRTBIXXWNTGN-UHFFFAOYSA-N 455.555 3.804 0 50 JHAA COC(=O)C1=CN(C[C@@H]2CCCO2)C=C(C(=O)OC)C1c1ccc(OCc2ccccc2)c(OC)c1 8955450 PYOCOPGRBAXANQ-NRFANRHFSA-N 493.556 3.966 0 50 JHAA O=C(Nc1cnn(-c2ccc(C(=O)N3CCC([C@H](O)c4cccs4)CC3)cc2)c1)C1CCOCC1 11813907 BMPFOTGSEZZXIF-DEOSSOPVSA-N 494.617 3.885 0 50 JHAA Cc1nonc1CN(C)C(=O)[C@H]1CC(=O)c2sc(NC(=O)CCC3CCCCC3)nc2C1 11909979 SULSOKBFLPHOMI-OAHLLOKOSA-N 459.572 3.537 0 50 JHAA CC[C@@]1(C2CCN(Cc3sccc3C)CC2)NC(=O)N(C[C@@H]2COc3ccccc3O2)C1=O 11971057 ODYQXRBUXWXPIV-CLOONOSVSA-N 469.607 3.809 0 50 JHAA CN(C[C@H]1Cc2ccccc2O1)C(=O)c1ccc(-n2cc(NC(=O)c3cccnc3)cn2)cc1 12035411 QRFUWDRVSQEKGO-HSZRJFAPSA-N 453.502 3.595 0 50 JHAA CCOC(=O)N1CCC(N[C@@H]2CCc3c(sc4ncn(CCc5cccc(F)c5)c(=O)c34)C2)CC1 12157382 TWLDEKXVSUYALX-HXUWFJFHSA-N 498.624 3.908 0 50 JHAA Cc1ccc2c(CC(=O)N3CCc4c(cnc(C)c4CNC(=O)c4ccsc4)C3)cc(=O)oc2c1 12163550 QOQRKEGAPLBIFB-UHFFFAOYSA-N 487.581 3.924 0 50 JHAA CC(C)CN1C(=O)N(C2Cc3ccccc3C2)C(=O)C12CCN([C@@H](C)CCn1cccn1)CC2 14733419 ONJFDYCYHHDHHX-NRFANRHFSA-N 463.626 3.584 0 50 JHAA COc1ccc(NC(=O)CSc2nnc(-c3ccc4c(c3)OCO4)n2C[C@@H]2CCCO2)cc1 20249314 BAKLWDKLMKEFNS-SFHVURJKSA-N 468.535 3.592 0 50 JHAA COc1ccccc1NC(=O)C1CCN(C(=O)c2ncn3c2CO[C@H](c2ccc(F)cc2)C3)CC1 169758820 FGFNZRPOOXGMGK-QHCPKHFHSA-N 478.524 3.793 0 50 JHAA COC(=O)CC[C@@H]1CN(Cc2cccc(OCc3ccccc3)c2)CC[C@@H]1N1CCOCC1 209089092 NWJCMBAZIWWDAF-RSXGOPAZSA-N 452.595 3.742 0 50 JHAA O=C(CCCCCN1C(=O)[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@@H]34)[C@H]2C1=O)OCC(=O)c1ccc(Cl)cc1 239433135 XGJFWKHFKGYKQH-HAGYDGCBSA-N 455.938 3.679 0 50 JHAA C[C@H]1[C@H](C)CCC[C@H]1N(Cc1ccc2c(c1)OCO2)S(=O)(=O)c1ccc(S(C)(=O)=O)cc1 241942346 ULUXDLBHMUHQSG-LLGFUMIMSA-N 479.620 3.834 0 50 JHAA CC(C)CCON1C(=O)[C@H]2[C@@H](C1=O)[C@@H]1O[C@H]2[C@H]2[C@H]1[C@@]1(Cl)C[C@@]2(Cl)C(Cl)=C1Cl 254843929 CREZJRTXHZUNDH-WZNPOWHESA-N 455.165 3.640 0 50 JHAA O=C(Cc1ccc(N2CCC(NCc3c[nH]nc3-c3ccc(F)cc3)CC2)cc1)N1CCC(O)CC1 299758862 DRGJLMYGZMVNTD-UHFFFAOYSA-N 491.611 3.500 0 50 JHAA CC(F)(F)c1ccccc1S(=O)(=O)NS(=O)(=O)c1c(Cl)cccc1Br 1875335501 PQXYGFLSDAEVHR-UHFFFAOYSA-N 474.732 3.881 0 50 JHAA CNC(=O)c1cc(Nc2nnc(-c3ccc(C)c(S(=O)(=O)NC)c3)c3ccccc23)ccc1OC 1261287 ACCKLPSYJCUIPR-UHFFFAOYSA-N 491.573 3.625 0 50 JHAA COc1ccc(CNC(=O)CCc2ccc(S(=O)(=O)N[C@H](C)c3ccccc3)cc2)cc1 2854697 NYUQAFDNMWXLBL-LJQANCHMSA-N 452.576 3.984 0 50 JHAA CCOC(=O)c1cc(Cc2ccccc2)sc1NC(=S)Nc1cnn(CC)c1C(N)=O 2855567 GIXYCHLSGBDXAC-UHFFFAOYSA-N 457.581 3.640 0 50 JHAA COc1ccc(CNC(=O)CCCn2nc(C)c3c(C)n(-c4ccc(C)cc4)nc3c2=O)cc1OC 8593557 XHXLRWDNXFTRBY-UHFFFAOYSA-N 489.576 3.621 0 50 JHAA CC(=O)Nc1cc(C(=O)N2CCN(c3ccccc3)C[C@H]2C)cc2ncn(CCc3ccccn3)c12 11791194 JFBSCYBBMGKFER-HXUWFJFHSA-N 482.588 3.983 0 50 JHAA CCC[C@]1(C2CCN(C(=O)Cc3c(F)cccc3Cl)CC2)NC(=O)N(C[C@H]2CCCO2)C1=O 11841081 WKPVFPQFUVJNKT-MZNJEOGPSA-N 479.980 3.530 0 50 JHAA COCCN1C(=O)N[C@@](Cc2cccc(OC)c2)(C2CCN(CCCc3ccccc3)CC2)C1=O 11910845 FOPISDFAAWJGOC-NDEPHWFRSA-N 479.621 3.520 0 50 JHAA COC(=O)c1cc(CNC(=O)c2cc3nc(C)cc(C)n3n2)cc(NC(=O)c2ccccc2Cl)c1 12079558 SJEAVACPPXQVQA-UHFFFAOYSA-N 491.935 3.968 0 50 JHAA CCN(CC)CCN(CC)C(=O)c1cnn(-c2ncc(C)c(-c3cccs3)n2)c1COC 12130609 AZXFMTVYIOMIMX-UHFFFAOYSA-N 456.616 3.650 0 50 JHAA CC[C@H](C)CC(=O)N1CCC([C@]2(c3ccccn3)NC(=O)N(CCc3cccs3)C2=O)CC1 12456834 QZEXQDCOUPOOMG-AVRWGWEMSA-N 468.623 3.808 0 50 JHAA COc1ccc([C@@H]2C[C@H](C(F)(F)F)n3nc(C(=O)N4CCOCC4)c(Cl)c3N2)cc1OC 12850522 FRQHBSPOCKQCTL-SWLSCSKDSA-N 474.867 3.686 0 50 JHAA COCCN1C(=O)N(Cc2cccc(OC)c2)C(=O)C12CCN(Cc1nc3ccccc3s1)CC2 14534766 SPESYVVBOWOUDR-UHFFFAOYSA-N 494.617 3.750 0 50 JHAA Cc1ccc([C@H](C)CCN2CCc3c(c(C(=O)N[C@@H](C)c4ccccc4)nn3CCO)C2)o1 14537427 TYVDSMLCWJRTCC-QUCCMNQESA-N 450.583 3.820 0 50 JHAA CCOC(=O)c1ccc(NC(=O)c2ccc(S(=O)(=O)N(C)Cc3ccccc3)cc2)cc1 16400682 RSQWUIAPBKRLSQ-UHFFFAOYSA-N 452.532 3.936 0 50 JHAA CCOC(=O)c1c(NC(=O)CN2CCN(C)CC2)sc(Br)c1-c1ccccc1 21475667 QQIHKOKIDCHCOB-UHFFFAOYSA-N 466.401 3.540 0 50 JHAA O=C(NCCCNc1nc(Nc2cccc(CN3CCOCC3)c2)ncc1C1CC1)C1CCC1 95641943 UKBGBACORPRCGG-UHFFFAOYSA-N 464.614 3.648 0 50 JHAA in-vitro CCN(CCCn1c(-c2cc3ccccc3o2)nnc1N1CC(C)(C)OC(C)(C)C1)S(C)(=O)=O 1313799195 OWPRDGUXAZMJOL-UHFFFAOYSA-N 489.642 3.757 0 50 JHAA Cc1nc2c3ccccc3nn2c(C)c1CCC(=O)NC[C@@H]1CC(=O)N(Cc2ccccc2)C1 1875351984 OWXRMQCUPUPCKO-NRFANRHFSA-N 455.562 3.597 0 50 JHAA Cc1ccc(CO[C@H](C)C(=O)N2CC(F)(CNC(=O)C3(c4cccc(F)c4C)CC3)C2)cc1 2325826830 NLXKIMNQKXMRFX-LJQANCHMSA-N 456.533 3.746 0 50 JHAA CCc1nnc(NC(=O)[C@@H](C)[C@@H](C)N=c2[nH]c(C(F)(F)F)nc3ccc(OC)cc23)s1 2325862567 ZGDFJXLVIXCSCJ-VHSXEESVSA-N 454.478 3.568 0 50 JHAA Cc1cc(S(=O)(=O)N[C@@H](CO)Cc2c[nH]c3ccccc23)ccc1-c1cc[nH]c2nccc1-2 2325898464 DMDQRLCTSPIVTO-GOSISDBHSA-N 460.559 3.853 0 50 JHAA COc1cc([C@@H]2NC(=S)NC(C)=C2C(=O)Nc2ccc(Br)cc2)cc(OC)c1OC 728813 KCPIFRWMFZXHHL-SFHVURJKSA-N 492.395 3.906 0 50 JHAA CCC(=O)Nc1ccc(Cl)c(NC(=S)NC(=O)c2cc(OC)c(OC)c(OC)c2)c1 2880839 MOOFUXLDKORITI-UHFFFAOYSA-N 451.932 3.841 0 50 JHAA COc1ccc(N(CC(=O)N[C@@H](C)c2ccccc2)S(=O)(=O)c2ccccc2)cc1OC 2966053 CAPCFLYHJIYCGP-SFHVURJKSA-N 454.548 3.777 0 50 JHAA COc1ccc(S(=O)(=O)NCCc2csc3nc(-c4ccc(Cl)cc4)nn23)cc1C 8601515 MLIASHVMEKRJHG-UHFFFAOYSA-N 462.984 3.949 0 50 JHAA Cn1c(=O)c2c(nc3n2[C@@H](c2ccccc2)C(c2ccc(-c4ccccc4)cc2)=NN3)n(C)c1=O 8846612 JZACQLAOZAGUND-QFIPXVFZSA-N 462.513 3.520 0 50 JHAA CC(=O)Nc1cc(C(=O)N2CCN(C(=O)c3ccco3)CC2)c2c(c1)nc(C)n2Cc1ccccc1 11784477 NYULNYAAWIYPQK-UHFFFAOYSA-N 485.544 3.543 0 50 JHAA COc1cccc(C(=O)N(Cc2ccc(OC)c(OCC3(C)COC3)c2)C[C@H]2CCCO2)c1 12098754 DUOMZJFZXYLFGJ-JOCHJYFZSA-N 455.551 3.941 0 50 JHAA CC(C)C[C@@H](NC(=O)/C(=C\c1ccc(F)cc1)NC(=O)c1ccc(Br)cc1)C(=O)O 12382141 WMBPJKWVAABOCZ-TVNWYLLRSA-N 477.330 3.975 0 50 JHAA CCOc1ccccc1-n1cc2c(c1-c1ccc(Br)cc1)c(=O)n(C)c(=O)n2C 12412530 XEFDXCVEQZDLTD-UHFFFAOYSA-N 454.324 3.856 0 50 JHAA Cc1ccc(OCc2c(C(=O)N(C)Cc3ccccc3)c(=O)cc(C)n2CCN2CCOCC2)cc1 14961360 YCWODSPUYBHWDJ-UHFFFAOYSA-N 489.616 3.649 0 50 JHAA COC[C@H](C)NC(=O)[C@@H]1CCCN(c2cccc3c2C(=O)N(C2CCCCCCC2)C3=O)C1 14972161 NVWPYWOPPCRDLO-RBUKOAKNSA-N 455.599 3.763 0 50 JHAA COc1ccc(OC)c(CC(=O)NCc2nc(-c3cccc(NS(=O)(=O)C(C)C)c3)oc2C)c1 14995984 FOWXAPNPLBAWMN-UHFFFAOYSA-N 487.578 3.676 0 50 JHAA O=C(CN(c1ccccc1Cl)S(=O)(=O)c1ccccc1)N1CCN(Cc2ccccc2)CC1 19800315 DEHWDKBELNKJKP-UHFFFAOYSA-N 484.021 3.880 0 50 JHAA CC(C)(C)OC(=O)N1CC[C@@H](COc2nc(N3CCCC3)ccc2I)C1 39961333 NUJZKSAADNTCNA-CQSZACIVSA-N 473.355 3.922 0 50 JHAA in-vitro Cc1cccc(N2CCN(Cc3cccc(OCCCNC(=O)[C@H]4CCCO4)c3)CC2)c1C 55168117 IJQRCBXYXIZACU-AREMUKBSSA-N 451.611 3.690 0 50 JHAA CCCON1C(=O)[C@H]2[C@@H](C1=O)[C@@H]1O[C@H]2[C@H]2[C@@H]1[C@@]1(Cl)C(Cl)=C(Cl)[C@@]2(Cl)C1(Cl)Cl 239309405 HOQSMYYAJPKPGS-YSLFSOKJSA-N 496.001 3.788 0 50 JHAA CC(C)CCON1C(=O)[C@H]2[C@@H](C1=O)[C@@H]1O[C@H]2[C@H]2[C@@H]1[C@@]1(Cl)C[C@@]2(Cl)C(Cl)=C1Cl 254843927 CREZJRTXHZUNDH-RCQJOUAESA-N 455.165 3.640 0 50 JHAA COc1ccc([C@@H](CC(=O)N[C@@H]2CCc3ccccc3NC2=O)c2cc3c(cc2O)OCO3)cc1 824654561 NGIAZJMNMQPBHR-DENIHFKCSA-N 474.513 3.721 0 50 JHAA biogenic Cn1ncc2c(N3CCN(C(=O)C45C[C@H]6C[C@@H](C4)CC(c4ccccc4)(C6)C5)CC3)ncnc21 1875257112 KOHMMGVWLKMQOB-YDXVBCDDSA-N 456.594 3.550 0 50 JHAA O=C(CSc1n[nH]c(COc2ccc(Br)cc2)n1)NCc1cnn(-c2ccccc2)c1 1875257346 NQEPUKJNILJBTL-UHFFFAOYSA-N 499.394 3.740 0 50 JHAA COC(=O)c1ccccc1NC(=O)C(=O)NCc1csc(-c2ccc(C(F)(F)F)cc2)n1 1875322837 JZRAPHHOWHAGKP-UHFFFAOYSA-N 463.437 3.870 0 50 JHAA CC[C@H]1CN(C(=O)OCc2ccccc2)[C@@H](CC)CN1C(=O)NC1CCN(c2cc(C)[nH]n2)CC1 1875326032 YIWXYSKFQHLWIQ-GOTSBHOMSA-N 482.629 3.908 0 50 JHAA C[C@]12CSC[C@H]1CN(C(=O)C1CCN(S(=O)(=O)c3c(Cl)cccc3Cl)CC1)C2 1875333638 FPKCJKNXTOMTKY-KUHUBIRLSA-N 463.452 3.606 0 50 JHAA NC(=O)[C@H](CC(=O)N[C@@H](CO)c1ccc(Br)cc1)c1ccc(Cl)cc1Cl 2325850353 VPJGGXQQCAOILQ-ZBFHGGJFSA-N 460.155 3.565 0 50 JHAA CCOC(=O)c1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)cc1 980811 DPYFUQJOFRKMSJ-UHFFFAOYSA-N 450.944 3.556 0 50 JHAA COc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c(Cl)c3)cc2)nc(OC)n1 1153847 VPIONJSRGMSZPQ-UHFFFAOYSA-N 483.333 3.854 0 50 JHAA COc1c(F)c(F)c(C(=O)Nc2ccc(N3CCN(C(C)=O)CC3)c(Cl)c2)c(F)c1F 2880726 CCIVRSGDIQFNNT-UHFFFAOYSA-N 459.827 3.826 0 50 JHAA COC(=O)c1ccc(C)c(NC(=O)CN(c2ccc(Cl)c(C(F)(F)F)c2)S(C)(=O)=O)c1 2988987 FYUKGIAKSFEPHS-UHFFFAOYSA-N 478.876 3.859 0 50 JHAA CCOc1ccc(-n2c(SCC(=O)NC[C@@H]3CCCO3)nc3c([nH]c4ccccc43)c2=O)cc1 8673493 YCHBILZYWIRXCP-SFHVURJKSA-N 478.574 3.653 0 50 JHAA CCn1c(-c2cccnc2)nc2cc(NC(=O)COC)cc(C(=O)N3CCOc4ccccc4C3)c21 11783716 SXTMDAJDQRXTAB-UHFFFAOYSA-N 485.544 3.738 0 50 JHAA CCC[C@@]1(C2CCN(C(=O)[C@H]3C[C@@H]4C=C[C@H]3C4)CC2)NC(=O)N(CCc2cccs2)C1=O 11872706 KDJIGCXUFNZSFN-DTOBJMFKSA-N 455.624 3.832 0 50 JHAA COCCO[C@H]1[C@H](NC(=O)C(C)C)c2ccccc2C12CCN(C(=O)c1cc(C(C)C)nn1C)CC2 11977127 PDQQVJSVPINPFC-RPBOFIJWSA-N 496.652 3.576 0 50 JHAA O=C(NCc1ccc(C(F)(F)F)cc1F)c1cn(Cc2ccccc2)cc(C(=O)NC2CC2)c1=O 12038550 PLBDIEWVXLFCJW-UHFFFAOYSA-N 487.453 3.877 0 50 JHAA Cc1cc(=O)c(C(=O)NCC[C@@H]2CCCN2C)c(CCc2ccccc2)n1Cc1ccncc1 12097361 LUTZIFNFNPRNEH-DEOSSOPVSA-N 458.606 3.599 0 50 JHAA CC[C@H](C)C(=O)N1CCc2c(sc(S(=O)(=O)Nc3cccc(C)c3)c2C(=O)OC)C1 12151606 LOHZTFLZWNBKMN-AWEZNQCLSA-N 450.582 3.575 0 50 JHAA CCc1cc(C(=O)NCc2cc(NC(=O)c3cccc(C(F)(F)F)c3)cc(C(=O)OC)c2)n(C)n1 12164008 FMTXDFGORBMMSX-UHFFFAOYSA-N 488.466 3.970 0 50 JHAA CSc1ccccc1C(=O)N1CCc2c(c(C(=O)NCc3ccccn3)nn2CC2CC2)C1 14533307 BNCNTLQZVNRFOM-UHFFFAOYSA-N 461.591 3.539 0 50 JHAA Cc1ccc(N2CCN(C(=O)c3cn(C(C)C)cc(C(=O)N[C@H](C)c4ccco4)c3=O)CC2)cc1 14981766 OEQDBFSFGZLGBI-HXUWFJFHSA-N 476.577 3.784 0 50 JHAA Cc1nonc1CNC(=O)[C@@H]1C[C@@H](Sc2ccc(F)cc2)CN1Cc1cc(F)ccc1F 19113230 VUTRQMCJYGMXQN-NQIIRXRSSA-N 462.497 3.847 0 50 JHAA O=C(c1ccco1)N1CCC(Oc2cccc(CN3CCN(Cc4cccnc4)CC3)c2)CC1 20388107 SOBUOSUDMMUKLR-UHFFFAOYSA-N 460.578 3.676 0 50 JHAA CC(C)(C)OC(=O)N1CCN(c2ccc(C(F)(F)F)cc2Br)C[C@H]1C(=O)O 169725671 BSVUJOUBQJYKHZ-ZDUSSCGKSA-N 453.255 3.978 0 50 JHAA CCOc1cccc(CNC(=O)C2CCN(C(=O)c3ncn4c3CO[C@@H](c3ccccc3)C4)CC2)c1 169759027 KRWQKSDHGUZGND-RUZDIDTESA-N 488.588 3.722 0 50 JHAA COc1ccc(Br)cc1S(=O)(=O)N1CCN(c2cccc(Cl)c2C)CC1 225540786 LCBGYSUFPVEVJP-UHFFFAOYSA-N 459.793 3.930 0 50 JHAA CCN1CCC(N(C)C(=O)[C@@H]2C[C@@H]3CCCC[C@H]3N2S(=O)(=O)c2c(C)cc(OC)cc2C)CC1 241515621 OGODXZJNAPQEJJ-ZTCOLXNVSA-N 491.698 3.577 0 50 JHAA COc1ccc2[nH]c3c(c2c1)CCC[C@@H]3NC(=O)C[C@H]1NC(=O)N(CCc2c[nH]c3ccccc23)C1=O 409413830 FCVUPJQRMNSZSN-BJKOFHAPSA-N 499.571 3.705 0 50 JHAA CCOC(=O)[C@@]1(C)c2[nH]c3ccccc3c2CCN1C(=O)Nc1cc(OC)c(OC)cc1C(=O)OC 951726563 BQOUJKVSQDJDIG-AREMUKBSSA-N 495.532 3.840 0 50 JHAA CCOc1ccc(S(=O)(=O)N2CCN(c3ncnc4ccsc34)CC2)c2ccccc12 1875328416 QPXUNKMIWDZJGT-UHFFFAOYSA-N 454.577 3.754 0 50 JHAA O=C([C@@H]1[C@H]2[C@H]1[C@H]1C=C[C@H]2[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]21)N1CCC(c2ccccc2)CC1 1875329203 JWJUQJBLHDGFHR-HRJAVNCJSA-N 466.581 3.872 0 50 JHAA CS(=O)(=O)c1nc(C(=O)NC2(Cc3ccc(Cl)cc3Cl)CCC2)c2ccccn12 2325820390 RZENDGROUXNAFZ-UHFFFAOYSA-N 452.363 3.940 0 50 JHAA CC(C)(c1ccncc1)[C@H](C(=O)Nc1ccccc1)N(C(=O)c1ccsc1)[C@@H]1CNC(=O)OC1 2325850562 BKNZQUYJCUBOAI-RTWAWAEBSA-N 478.574 3.679 0 50 JHAA CCOC(=O)C1CCN(C(=O)c2ccc(CN(c3ccc(C)c(C)c3)S(C)(=O)=O)cc2)CC1 784261 NRKCUBAFGXVQHG-UHFFFAOYSA-N 472.607 3.685 0 50 JHAA O=C(CN(Cc1ccccc1)S(=O)(=O)c1ccc(Cl)cc1)Nc1ccc2c(c1)OCO2 813088 QRZITGCXVKXLFS-UHFFFAOYSA-N 458.923 3.898 0 50 JHAA CCOC(=O)c1c(NC(=O)c2cc(S(=O)(=O)N3CCCC3)ccc2OC)sc(C)c1C 1123329 ZGVJWCONJKHMJO-UHFFFAOYSA-N 466.581 3.587 0 50 JHAA COC(=O)c1ccc(NC(=O)/C(=C\c2ccccc2)NC(=O)c2ccc(NC(C)=O)cc2)cc1 1175785 UGANDKKXOCCKBC-XQNSMLJCSA-N 457.486 3.841 0 50 JHAA COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)Nc2cccc(OC)c2)cc1 1202030 QROQMAGETBPXCB-UHFFFAOYSA-N 454.548 3.576 0 50 JHAA COC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3Cl)c(=O)n2[C@H]1c1ccccc1Cl 2196836 QJVFVJXLUPHTIR-XGHXRCDJSA-N 459.354 3.715 0 50 JHAA CCOC(=O)C[C@H](NC(=O)c1cc2cc(Br)ccc2oc1=O)c1ccc(OC)cc1 3624420 BHUXERBAJWROFT-SFHVURJKSA-N 474.307 3.988 0 50 JHAA O=C(/C=C/c1ccccc1Cl)Nc1sc2c(c1C(=O)N[C@H]1CCS(=O)(=O)C1)CCCC2 6015717 KORRNMJHBULBKW-FEAKQIBJSA-N 479.023 3.849 0 50 JHAA COc1cccc(CN2C(=O)N[C@](C)(C3CCN(Cc4cc(F)cc(F)c4)CC3)C2=O)c1OC 11782476 DSKCIUQQKBMUKT-RUZDIDTESA-N 473.520 3.705 0 50 JHAA Cc1ccccc1[C@]1(CC(=O)N(C)Cc2n[nH]c3c2CCCC3)CC(=O)N(Cc2ccccc2)C1=O 12055357 VIJQBRKUEAETPC-LJAQVGFWSA-N 484.600 3.843 0 50 JHAA COc1cccc(CN2CCC([C@@]3(Cc4ccc(F)cc4)NC(=O)N(CCCN(C)C)C3=O)CC2)c1 12127239 VPQVGTCWFQVONN-MUUNZHRXSA-N 496.627 3.531 0 50 JHAA CC1(C)C[C@H](N2C(=O)c3cccc(N4CCC(C(=O)NCc5ccsc5)CC4)c3C2=O)CCO1 12246884 ZUWBRBFXHCQZLV-LJQANCHMSA-N 481.618 3.835 0 50 JHAA CCn1nc(C(=O)NCc2ccncc2)c2c1CC[C@H](NCc1cccc(C(F)(F)F)c1)C2 14530517 PIOLVYBMVLGAFE-IBGZPJMESA-N 457.500 3.894 0 50 JHAA CCc1ccc(CN2CCC3(CC2)C(=O)N(Cc2ccc(OC)cc2)C(=O)N3CCCOC)o1 14741377 TYGFHQAWBSIIDL-UHFFFAOYSA-N 469.582 3.686 0 50 JHAA COc1ccc(CCN2C(=O)N(C)C(=O)C23CCN(C[C@H](C)Cc2ccc4c(c2)OCO4)CC3)cc1 14744517 INKDCMHBPQRPRE-HXUWFJFHSA-N 493.604 3.574 0 50 JHAA CCOc1cc(/C=C2\SC(=N)NC2=O)cc(Cl)c1OS(=O)(=O)c1ccc(NC(C)=O)cc1 16213680 BAGAEMHTDSYVCL-YVLHZVERSA-N 495.966 3.603 0 50 JHAA Cc1ccc(NC(=O)CSc2nnc(-c3ccc4c(c3)OCO4)n2C[C@H]2CCCO2)cc1 20367749 POGSYJDOHKWZOG-GOSISDBHSA-N 452.536 3.892 0 50 JHAA Cn1nccc1CN(CCc1ccc(F)cc1)S(=O)(=O)c1ccc(Br)cc1 20614286 FPUODDYJSUXTGX-UHFFFAOYSA-N 452.349 3.755 0 50 JHAA Cc1ccc([C@H]2Cn3cnc(C(=O)N4CCC(C(=O)NCc5ccc(F)cc5F)CC4)c3CO2)cc1 169758924 FLCRHSRMJIFWEZ-XMMPIXPASA-N 494.542 3.910 0 50 JHAA Cc1cccc(N2C[C@H](C(=O)Oc3cccc(N4C(=O)[C@@H]5CC=C[C@@H](C)[C@H]5C4=O)c3)CC2=O)c1 239038570 DLUITBVSGBNKDB-HGEDTPFNSA-N 458.514 3.655 0 50 JHAA Cc1ccc2c(c1)[C@H]1CN(C)CC[C@H]1N2C(=O)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O 239338793 LGFPJEZXHKNMDN-FYYLOGMGSA-N 472.566 3.820 0 50 JHAA CC(C)c1ccc(N2C(=O)[C@@H](CCC(=O)N[C@@H](c3ccccc3)c3nccn3C)N=C2O)cc1 252508040 XAYANRUIKXOJOL-GGAORHGYSA-N 459.550 3.859 0 50 JHAA CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1cc(I)ccc1F 623287 IFDUGEZVEZAHBR-UHFFFAOYSA-N 473.282 3.791 0 50 JHAA COc1ccc(C(=O)N[C@@H](NC(=S)Nc2ccc(C(=O)O)cc2)C(Cl)(Cl)Cl)cc1 1452582 DVDVPVMUMHQOJL-INIZCTEOSA-N 476.769 3.806 0 50 JHAA CCOc1ccccc1-c1cc(C(=O)N2CCN(S(C)(=O)=O)CC2)c2cc(Cl)ccc2n1 2868132 WFIMXHGIOGRMQF-UHFFFAOYSA-N 473.982 3.671 0 50 JHAA CCN(CC)CCCNC(=O)[C@@H]1c2cc(OC)c(OC)cc2C(=O)N(C)[C@H]1c1cccs1 4760127 VJLGUUXDMMFQHN-YADHBBJMSA-N 459.612 3.524 0 50 JHAA COCC(=O)Nc1cc(C(=O)N[C@H](C)Cc2ccccn2)c2c(c1)ncn2Cc1ccc(F)cc1 11783629 UMDWECKZYPQVEH-QGZVFWFLSA-N 475.524 3.565 0 50 JHAA O=C(c1cccc(F)c1)N1CC[C@H]2[C@H](CCCN2C(=O)[C@@H]2CCCN(c3ccccn3)C2)C1 11868380 BOAOGXBPNMDWHQ-XPNTWCBSSA-N 450.558 3.590 0 50 JHAA COc1ccc(OC)c(-c2cc(Cl)c3c(c2)C[C@H](CNC(=O)[C@@H](NC(C)=O)C(C)C)O3)c1 12099746 RGDITDGLTVFVJO-GCJKJVERSA-N 460.958 3.605 0 50 JHAA CCc1c(C(=O)N2CCN(c3cccc(OC)c3)CC2)c(=O)cc(C)n1Cc1ccccc1OC 12243537 ILXWAFZHCHCLTM-UHFFFAOYSA-N 475.589 3.747 0 50 JHAA O=C(Nc1nc2c(s1)C(=O)C[C@H](C(=O)NCc1cccc(-n3cccn3)c1)C2)c1ccsc1 12244503 DKNFJCHMVAHACG-MRXNPFEDSA-N 477.571 3.704 0 50 JHAA CCN1C(=O)N(CCCc2cccnc2)C(=O)C12CCN(Cc1cn(C)c3ccccc13)CC2 14535979 GGSOGVCPLRKSBG-UHFFFAOYSA-N 459.594 3.825 0 50 JHAA Cc1cccc(CN2CCN(C(=O)c3cn(C(C)C)cc(C(=O)NCc4ccccc4)c3=O)CC2)c1 14879027 WOKPSWPWBHEJOW-UHFFFAOYSA-N 486.616 3.626 0 50 JHAA COC(=O)c1ccc(N2CCN(C)CC2)c(NC(=O)COc2ccc(Cl)cc2Cl)c1 16189147 SUDITZFAHFLRNZ-UHFFFAOYSA-N 452.338 3.549 0 50 JHAA O=C(NCCc1nnc2n1CCN(Cc1cccc(Oc3ccccc3)c1)CC2)c1ccoc1 19836037 SAMDAVCKAIVPBC-UHFFFAOYSA-N 457.534 3.694 0 50 JHAA CC(C)CN1C[C@H](NCc2ccc(C(F)(F)F)cc2)C[C@H]1C(=O)NCCc1ccc2c(c1)OCO2 32587018 GZTXJZVLSVZOAM-YADHBBJMSA-N 491.554 3.982 0 50 JHAA COc1ccc(NC(=O)C2CCN(C(=O)c3ncn4c3CO[C@@H](c3ccc(F)cc3)C4)CC2)cc1 169758821 DIUMDHXWVVMGJZ-HSZRJFAPSA-N 478.524 3.793 0 50 JHAA COC(=O)[C@]1(Cc2ccccc2)N[C@@H](c2ccccc2Cl)[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]21 221541629 WZYPLTWIFQOBHL-QUIZSENMSA-N 488.971 3.940 0 50 JHAA Nn1c(SCC(=O)N2N=C3/C(=C\c4ccco4)CCC[C@@H]3[C@@H]2c2ccco2)nnc1C1CC1 229481900 RNUAWCPAESZRIV-QMVNPGOWSA-N 464.551 3.971 0 50 JHAA COc1cccc(C[C@@H](C2CCN(C(=O)[C@H]3C[C@@H]4C=C[C@H]3C4)CC2)N(C)C(=O)C2CCOCC2)c1 299766357 ISMOODNMQAEZBK-PSAFMIEJSA-N 480.649 3.942 0 50 JHAA COCCN(C[C@@H]1CCCN2CCCC[C@H]12)C(=O)c1cn(Cc2ccncc2)c(=O)c2ccccc12 409414449 QVSZFBHAJGQMEE-WNCULLNHSA-N 488.632 3.798 0 50 JHAA biogenic O=C(OCC(=O)N(Cc1ccccc1)C1CC1)c1ccc(CS(=O)(=O)c2ccccc2)o1 918953397 GQWIRHSLYZNRKC-UHFFFAOYSA-N 453.516 3.602 0 50 JHAA O=C(C1CCC1)N1CC[C@]23C(=O)N(Cc4cn(nn4)CCCOc4cccc(c4)[C@H]12)c1ccccc13 952862744 DEYVTBGCAQJXOW-LBNVMWSVSA-N 483.572 3.619 0 50 JHAA C[C@H](Sc1ccnc2cc(Cl)ccc12)C(=O)OCC(=O)Nc1ccc2c(c1)C(=O)N(C)C2=O 1875350915 FFEKCTVOASTLDS-LBPRGKRZSA-N 483.933 3.777 0 50 JHAA Cc1cnc(Cl)c(C(=O)N2CC3(CCN(C(=O)c4cn(C)cc4C(F)(F)F)CC3)C2)c1 1875383154 JDMJHEDVJCJQAK-UHFFFAOYSA-N 454.880 3.779 0 50 JHAA O=C(OCc1nc2ccc(Cl)nc2[nH]1)c1ccc(=O)n(-c2cccc(Br)c2)c1 2325870520 AXCRSAXFWZYYEE-UHFFFAOYSA-N 459.687 3.882 0 50 JHAA COc1cc(C(=O)N2CCCCNC(=O)C[C@H](c3ccccc3)NCCC2)nc2ccccc12 2356160289 LFZPUOVOTVQMCB-HSZRJFAPSA-N 460.578 3.707 0 50 JHAA O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)c1ccc(I)cc1 1051602 HBEIAUPMPCHSDQ-UHFFFAOYSA-N 485.328 3.801 0 50 JHAA CCOC(=O)c1ccc(N2C(=O)c3ccc(C(=O)Nc4cccc(C(=O)OC)c4)cc3C2=O)cc1 1161817 RYRMXSLWJFNURI-UHFFFAOYSA-N 472.453 3.703 0 50 JHAA COc1cccc(-c2cc(C(=O)Nc3ccc(S(=O)(=O)NC(C)=O)cc3)c3ccccc3n2)c1 1200765 VEKFARYKXIPSBY-UHFFFAOYSA-N 475.526 3.988 0 50 JHAA COC(=O)C1=CN(Cc2ccc(F)cc2)C=C(C(=O)OC)C1c1cc(Cl)c(O)c(OC)c1 1459545 OXWIQIPCYITHAH-UHFFFAOYSA-N 461.873 3.907 0 50 JHAA COc1ccc(OC)c2c(C)cc(N3CCN(S(=O)(=O)c4ccc(Cl)cc4)CC3)nc12 6174537 GKTFZAQEIQCCIK-UHFFFAOYSA-N 461.971 3.725 0 50 JHAA CCC[C@]1(C2CCN(C(=O)C3(c4ccccc4)CC3)CC2)NC(=O)N(CC[C@H]2CCCN2C)C1=O 11839230 STDDTSLHSAMXSD-QDPGVEIFSA-N 480.653 3.532 0 50 JHAA O=C1N[C@@](c2ccccn2)(C2CCN(Cc3cc4ccccc4o3)CC2)C(=O)N1C[C@@H]1CCCO1 11908923 UJELKBPKBOOXNV-KDYSTLNUSA-N 474.561 3.666 0 50 JHAA CC(C)C[C@H](C(=O)NC[C@H]1CCCO1)N1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O 12382126 QEEXORCNAYWYDC-DPPKYJBGSA-N 472.585 3.589 0 50 JHAA COc1ccc(CCN2C(=O)N[C@@](C)(C3CCN(Cc4nc5ccccc5nc4C)CC3)C2=O)cc1 19774190 QEWZCKOFHGUFEP-NDEPHWFRSA-N 487.604 3.712 0 50 JHAA O=C(NCC(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1)c1ccc(Br)o1 20639110 XHSZXTFTFPCDNG-UHFFFAOYSA-N 482.378 3.706 0 50 JHAA N=CNc1ccc2[nH]c3c(c2c1)C[C@@]1(O)[C@H]2Cc4ccc(O)c5c4[C@@]1(CCN2CC1CC1)[C@H]3O5 98052512 UTXXVTOPOJEIOK-NVSKSXHLSA-N 456.546 3.592 0 50 JHAA in-vitro O=C(NC1CCCCCC1)C1CCN(C(=O)c2ncn3c2CO[C@@H](c2ccccc2)C3)CC1 169758671 LKIQRTXOTYZFRS-HSZRJFAPSA-N 450.583 3.846 0 50 JHAA O=C(CN1C(=O)[C@H]2C[C@@H](c3ccccc3)CC[C@H]2C1=O)Nc1ccc(I)cc1 222415707 BLEJTJDLEJNQDY-IPELMVKDSA-N 488.325 3.799 0 50 JHAA CNS(=O)(=O)c1ccc(Br)c(C(=O)Nc2nc3c(C)ccc(C)c3s2)c1 1318242764 NORBDHIFFHOVRY-UHFFFAOYSA-N 454.371 3.836 0 50 JHAA O=C(c1cccc(-n2cc(Br)cn2)c1)N1CCCC[C@@H]1c1nc(-c2ncccn2)no1 1875257001 XIZIDAXXGCUGHV-QGZVFWFLSA-N 480.326 3.842 0 50 JHAA Cc1c(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccccc2)c(=O)n(-c2ccccc2)n1C 754369 KTDPLYAVINTGMU-UHFFFAOYSA-N 486.557 3.972 0 50 JHAA NC(=O)c1c(NC(=O)[C@@H](Cc2ccccc2)N2C(=O)c3ccccc3C2=O)sc2c1CCCC2 956400 RIRMULHCUJVCEY-LJQANCHMSA-N 473.554 3.572 0 50 JHAA COc1ccc([C@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C\c4sccc4C)c(=O)n32)cc1 1165546 NCPNKRYFXRHLOO-JCAJYURWSA-N 468.600 3.565 0 50 JHAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(Br)c3)c(=O)n2[C@@H]1c1ccc(C)cc1 2058995 ILSGLXKWCPTPAM-CNSVBDKNSA-N 497.414 3.869 0 50 JHAA CCOC(=O)C[C@@H](NC(=O)CCCCCN1C(=O)c2ccccc2C1=O)c1ccc(C)cc1 8867240 KSKFCDWMPQAYOA-JOCHJYFZSA-N 450.535 3.962 0 50 JHAA COc1cccc(CN2C(=O)N[C@@](C)(C3CCN(C(=O)/C=C/c4cccc(F)c4)CC3)C2=O)c1OC 11814391 LSIPNXRLSFKKDW-GHUXWVSLSA-N 495.551 3.605 0 50 JHAA COc1ccc(C(=O)Nc2nc3c(s2)C(=O)C[C@@H](C(=O)NCCCc2ccccc2)C3)cc1 11839109 IQXRYTFXEHOSRX-SFHVURJKSA-N 463.559 3.898 0 50 JHAA COc1ccc(C(=O)NCc2nc(-c3ccccc3NC(=O)[C@H]3CCCO3)oc2C)cc1OC 12160174 FEKIXHFVIDXADS-OAQYLSRUSA-N 465.506 3.715 0 50 JHAA CC(C)C(=O)N1CCN(c2ccc(NC(=O)COc3ccc(Br)cc3)cc2)CC1 12381861 JUGHCFBBTKIAPD-UHFFFAOYSA-N 460.372 3.771 0 50 JHAA O=C(NCCCN1CCOCC1)[C@@H]1C[C@H](COc2ccc3c(c2)CCC3)CN(Cc2ccccc2)C1 14750078 QRIHGAOTNGFYJB-LBNVMWSVSA-N 491.676 3.531 0 50 JHAA COc1ccc(CN(Cc2cccnc2)C(=O)Cc2c(C)noc2C)cc1OC[C@H]1CCOC1 14887300 XJOQTVPPAUCQDC-QFIPXVFZSA-N 465.550 3.882 0 50 JHAA COc1cccc(OC[C@H]2CCCN(C(=O)CC[C@]3(Cc4ccccc4)CCC(=O)N3)C2)c1 15000054 PKSICHFLBAZVAW-CUNXSJBXSA-N 450.579 3.984 0 50 JHAA O=C(c1cc2nc(-c3ccccc3)cc(C(F)(F)F)n2n1)N1CCN(Cc2ccco2)CC1 54975094 REPMLRKNLMCHJI-UHFFFAOYSA-N 455.440 3.966 0 50 JHAA Cc1ccc(C(=O)[C@H](C)OC(=O)c2cccc(N3C(=O)[C@H]4[C@H]5C=C[C@@H]([C@H]6C[C@H]65)[C@H]4C3=O)c2)cc1 239073216 GTEXEEMYKBKWRB-DLYLSIRJSA-N 455.510 3.981 0 50 JHAA COc1ccc(N2C(=O)[C@H](CCC(=O)NCCc3c[nH]c4ccc(Cl)cc34)N=C2O)cc1 252490822 LCFHZPOJUVNMDK-FQEVSTJZSA-N 454.914 3.598 0 50 JHAA COC(=O)c1cn(C[C@H](c2ccc(N(C)C)cc2)c2c[nH]c3ccccc23)cc2c(=O)[nH]nc1-2 263587901 MOXOHSAYDSEVDK-HXUWFJFHSA-N 455.518 3.842 0 50 JHAA COc1ccccc1N1CCN(CC(=O)N2c3cc4c(cc3C(C)=CC2(C)C)OCCO4)CC1 334160647 JHTZTFLOZOKDEG-UHFFFAOYSA-N 463.578 3.817 0 50 JHAA O=C(COC(=O)[C@@H]1C[C@H]1c1ccc2ccccc2c1)NC(=O)Nc1ccc2c(c1)OCCCO2 731269694 LLUWMJKWIOGNPW-LEWJYISDSA-N 460.486 3.996 0 50 JHAA O=C(c1cccc2c1OCCO2)N1CCCOc2cccc(c2)CC[C@@H]2CCCCN2C(=O)C1 1857671479 SUZHUKVTDORIED-NRFANRHFSA-N 464.562 3.696 0 50 JHAA CCOC(=O)c1c(NC(=S)N[C@H](NC(C)=O)C(Cl)(Cl)Cl)sc2c1CCCC2 725097 VZDUOPGEXKFTGZ-AWEZNQCLSA-N 472.847 3.922 0 50 JHAA COc1ccc(NC(=O)CN(c2cc(OC)ccc2OC)S(=O)(=O)c2ccccc2)cc1 817009 HJTHJWNYIXUDBD-UHFFFAOYSA-N 456.520 3.546 0 50 JHAA Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccco2)Cc2c(F)cccc2Cl)cc1 1160992 SCKWZQBVFJDKHM-UHFFFAOYSA-N 450.919 3.888 0 50 JHAA O=C1c2ccc(Oc3ccc4c(c3)C(=O)N(c3nccs3)C4=O)cc2C(=O)N1c1nccs1 2474054 XUMHQDBRNNPOCB-UHFFFAOYSA-N 474.479 3.993 0 50 JHAA COCCN1C(=O)c2oc3ccc(F)cc3c(=O)c2[C@H]1c1cc(Br)c(O)c(OC)c1 2851025 HITDETKBXZLMCP-QGZVFWFLSA-N 478.270 3.600 0 50 JHAA Cc1cc(I)cc(C)c1NC(=O)CN1C(=O)COc2ccc(Cl)cc21 2873113 LFJOPAQGDGXHDD-UHFFFAOYSA-N 470.694 3.926 0 50 JHAA O=C(Nc1ccccc1C(=O)N[C@@H](Cc1ccccc1)C(=O)NCCCn1ccnc1)c1ccccc1 6446609 CTXLGUVDOXLXRA-SANMLTNESA-N 495.583 3.683 0 50 JHAA biogenic CC(C)CC[C@]1(C2CCN(C(=O)c3cc(C(C)C)on3)CC2)NC(=O)N(Cc2ccccn2)C1=O 11785479 ZJRIAXQHTPLYMO-AREMUKBSSA-N 481.597 3.972 0 50 JHAA CN(C(=O)c1ccn(C)n1)[C@H](Cc1ccccc1)C1CCN(C(=O)c2ccc3nccnc3c2)CC1 12245067 WAQLYRVRXYRPGX-AREMUKBSSA-N 482.588 3.599 0 50 JHAA O=C(NC1CCCCC1)c1cn(C2CC2)cc(C(=O)N[C@@H](c2ccccn2)C(F)(F)F)c1=O 12457110 OKILQIYDQAYTEH-FQEVSTJZSA-N 462.472 3.674 0 50 JHAA COC(=O)c1cc(CNC(=O)CCc2ccc3c(c2)OCO3)cc(NC(=O)c2ccccc2OC)c1 14883307 KABYVOWJURJTND-UHFFFAOYSA-N 490.512 3.712 0 50 JHAA Cc1ccccc1C[C@@H](C1CCN(C(=O)[C@H](C)Oc2ccccc2)CC1)N(C)C(=O)Cn1cccn1 14958764 QZACCVZZNBMXRH-HOFKKMOUSA-N 488.632 3.967 0 50 JHAA Cc1noc(C)c1S(=O)(=O)NCc1nc(NCc2ccccc2F)c2cccc(C)c2n1 14990378 IXXFJEISKIFMHR-UHFFFAOYSA-N 455.515 3.773 0 50 JHAA CCN1C(=O)C[C@@](CC(=O)N2CCC(Oc3cccnc3)CC2)(c2cccc(C(F)(F)F)c2)C1=O 15006796 IOXILEFKLNTLPS-DEOSSOPVSA-N 489.494 3.577 0 50 JHAA CSc1ccc(C[C@@]2(CCC(=O)NCc3nc(-c4ccccc4)no3)CCC(=O)N2)cc1 15072430 LXMFKLKHPXXFCI-XMMPIXPASA-N 450.564 3.746 0 50 JHAA O=C(CNS(=O)(=O)c1ccc(Cl)cc1)N1CCN(C(c2ccccc2)c2ccccc2)CC1 20030444 XJZDXYNWCMYWEF-UHFFFAOYSA-N 484.021 3.552 0 50 JHAA O=C(O)COc1ccccc1[C@H]1CC(=O)Oc2cc(O)c3c(=O)cc(-c4ccc(O)cc4)oc3c21 217879674 AWKNYIJWCKENRK-MRXNPFEDSA-N 474.421 3.776 0 50 JHAA biogenic O=C(COC(=O)[C@H](Cc1ccccc1)N1C(=O)[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@@H]34)[C@H]2C1=O)c1ccc(Br)cc1 239302491 FITCIPJZJXFNSV-RYAQRBBLSA-N 534.406 3.839 0 50 JHAA COc1cc2c(cc1OC)CN(C(=O)OC(C)(C)C)[C@H](C(=O)Nc1nnc([C@@H]3CCCO3)s1)C2 888090573 JLUWGCFMRZSEFT-HOTGVXAUSA-N 490.582 3.707 0 50 JHAA O=C(Cc1csc(NC(=O)c2ccccc2F)n1)NS(=O)(=O)c1ccc(C(F)(F)F)cc1 916812604 DBDQFNLNWGXYIX-UHFFFAOYSA-N 487.456 3.601 0 50 JHAA O=C(Nc1cccc(-c2n[nH]c3c2CCCC3)c1)C1CCN(C2=NS(=O)(=O)c3ccccc32)CC1 918583923 MRDUKRMZABTYNE-UHFFFAOYSA-N 489.601 3.755 0 50 JHAA Cc1nc(-c2cc(NC(=O)c3ccc(=O)n(-c4ccccc4F)n3)cc(C(F)(F)F)c2)n[nH]1 1276884723 YJRBLENEXWNAJV-UHFFFAOYSA-N 458.375 3.736 0 50 JHAA CCOc1ccc(-c2nn(-c3ccccc3)cc2[C@@H]2C[C@H]2C(=O)NCCN2CCOCC2)cc1F 1775965213 MZRFLHGHJDLHFV-FGZHOGPDSA-N 478.568 3.629 0 50 JHAA O=C(NCC[C@@H]1CN(c2ncnc3n[nH]cc23)c2ccccc21)C1(c2ccc(F)cc2)CCOCC1 1875288189 QSXKDFQFSUDVLV-GOSISDBHSA-N 486.551 3.982 0 50 JHAA CC(F)(F)c1ccc(Cn2cc(CCCCNC(=O)C34CCC(C(=O)O)(CC3)CC4)nn2)nc1 1875324661 HXILAKJKYVWYCW-UHFFFAOYSA-N 475.540 3.697 0 50 JHAA Cc1c[nH]c2ncc(C(=O)N[C@H]3[C@@H](CNc4cc(=O)n5ccccc5n4)CCC34CCC4)cc12 1875360856 MMAIWQALRNQBHS-HXOBKFHXSA-N 456.550 3.670 0 50 JHAA COc1ccc(CC(=O)N[C@H](C)c2nnc(SCC(=O)Nc3nc4ccccc4s3)n2C)cc1 2881441 QEQFCULEKMKUTI-CQSZACIVSA-N 496.618 3.584 0 50 JHAA CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(Cl)cc3)c(=O)n2[C@H]1c1ccc(C)cc1 8425293 IBIJHXRIGMYJFM-YMFQVDJJSA-N 452.963 3.760 0 50 JHAA O=C1C[C@@H](C(=O)N2CCC3(CC2)C[C@@H]3C(=O)Nc2ccc(-n3cccn3)cc2)C2(CCCCC2)O1 12029381 ZQPPOMKWKIZMMZ-FCHUYYIVSA-N 476.577 3.706 0 50 JHAA CNC(=O)c1cn(CCC(C)C)cc(C(=O)N2CCC[C@]3(CCCN(Cc4ccccc4)C3)C2)c1=O 12041956 IXBUJYQQUVIUNE-LJAQVGFWSA-N 492.664 3.772 0 50 JHAA C[C@H](NC(=O)CCc1ccccc1)c1nnc2n1CCN(Cc1ccc3ncccc3c1)CC2 12149061 WSEHDGGDAIRQAN-FQEVSTJZSA-N 454.578 3.695 0 50 JHAA CC[C@@]1(C2CCN(C(=O)c3cccc(C)c3C)CC2)NC(=O)N(Cc2ccc3c(c2)OCO3)C1=O 12212782 IJWLBJUUHUCJFD-MHZLTWQESA-N 477.561 3.785 0 50 JHAA Cc1oc(-c2cccc(NC(=O)c3ccccn3)c2)nc1CNC(=O)C[C@@H]1NC(=O)c2ccccc21 12218045 GDTSFYXFVYNMII-QFIPXVFZSA-N 481.512 3.788 0 50 JHAA CC(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3cc(Br)ccc3Cl)cc2)CC1 12379429 AGWFKZOEMVWYGS-UHFFFAOYSA-N 495.830 3.898 0 50 JHAA CC(C)(C)OC(=O)N[C@@H](CCCCNC(=O)OCc1ccccc1Br)C(=O)O 15721346 IBYVEZVZHJKJOU-HNNXBMFYSA-N 459.337 3.824 0 50 JHAA in-vitro Cc1ccc(S(=O)(=O)NC2=C([n+]3ccccc3)C(=O)c3c(ccc4ccccc34)C2=O)cc1 38909077 MULKYBVMBISNAE-UHFFFAOYSA-O 455.515 3.662 0 50 JHAA CN(C[C@@H]1CCCN2CCCC[C@H]12)C(=O)CN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@@H]12 253412202 QERPGEQSBGGWBZ-CNPGNWEMSA-N 472.589 3.524 0 50 JHAA biogenic CC1=C(C(=O)OCc2ccccc2)[C@@H](c2cccs2)n2c(sc(=Cc3ccco3)c2=O)=N1 254735227 XIFSEEAZPUWLPA-OAQYLSRUSA-N 462.552 3.633 0 50 JHAA Cc1cc(=O)c(C(=O)N2CCN(C(=O)c3ccco3)CC2)c(CC2CCCC2)n1Cc1cccnc1 299778732 QIYVJYOSIXHPLY-UHFFFAOYSA-N 488.588 3.524 0 50 JHAA O=C(Cc1cn2ccsc2n1)N1CCCOc2cccc(c2)CC[C@@H]2CCCCN2C(=O)C1 1857705159 VMMYCVULMAWAGA-NRFANRHFSA-N 466.607 3.563 0 50 JHAA O=C(N[C@@H]1COc2c(F)cc(F)cc2C1)c1cc(Br)nn1-c1ncccc1Cl 1875280761 NHRQXPRYBKIHCM-NSHDSACASA-N 469.673 3.695 0 50 JHAA CN(CCOC1(C)CCCC1)c1cncc(C(=O)N2C[C@H](n3cccn3)Cc3ccccc32)n1 1875360502 BSHDGWSJNVDDTN-OAQYLSRUSA-N 460.582 3.903 0 50 JHAA O=C(O)c1cc(NS(=O)(=O)c2cc3c(Br)cccc3s2)cc2c1OCCO2 2325841039 ARJVKUNEFAWXBC-UHFFFAOYSA-N 470.322 3.934 0 50 JHAA COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)N3CCC(Cc4ccccc4)CC3)C2)cc1 814079 CNLLNBQGTCIFKL-QFIPXVFZSA-N 456.608 3.577 0 50 JHAA COc1ccc(NC(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccc(C)cc2)cc1OC 1018481 VQEHRDSYLZWKPI-UHFFFAOYSA-N 454.548 3.842 0 50 JHAA CCn1c(SCC(=O)Nc2ccc(C(=O)OC)cc2)nc2sc3c(c2c1=O)CCCC3 2403471 ASKPVJCNRGLOJW-UHFFFAOYSA-N 457.577 3.874 0 50 JHAA COc1ccc(N(CC(=O)N[C@H](C)c2ccccc2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1 2914834 JEAMDNZXOGZFSZ-GOSISDBHSA-N 484.574 3.785 0 50 JHAA Cc1ccccc1NC(=O)[C@@H]1C(=O)C[C@](C)(O)[C@@H](C(=O)Nc2ccccc2C)[C@H]1c1cn(C)nc1C 8455280 RPURMIQNMRGKHW-FQJHJXCSSA-N 488.588 3.663 0 50 JHAA CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc(Br)c3)c(=O)n2[C@@H]1c1ccccc1 8809401 GMKXELOTMOSRHD-ITICKHJUSA-N 483.387 3.561 0 50 JHAA CCOc1ccc(N2C(=O)NC(=O)C(CCc3ccncc3)(CCc3ccncc3)C2=O)cc1 9335000 OONSREPKIDZNAW-UHFFFAOYSA-N 458.518 3.710 0 50 JHAA COc1ccccc1[C@@]1(CC(=O)N2CCC[C@@H]2c2nccs2)CC(=O)N(C2CCCC2)C1=O 11839180 WLRSFUBRHGHVRV-KBMIEXCESA-N 467.591 3.845 0 50 JHAA COCCn1c(-c2ccccn2)nc2cc(NC(C)=O)cc(C(=O)NCCc3ccc(F)cc3)c21 11881823 FLBRXEMGKAWCGE-UHFFFAOYSA-N 475.524 3.815 0 50 JHAA O=C(Nc1nc2c(s1)C(=O)C[C@@H](C(=O)NCc1cccc(-n3cccn3)c1)C2)c1ccsc1 12244502 DKNFJCHMVAHACG-INIZCTEOSA-N 477.571 3.704 0 50 JHAA COCCN1C(=O)N(Cc2cccc(OC)c2)C(=O)C12CCN(Cc1ccc(OC)c(C)c1C)CC2 14532976 AAZCWQIHKYZQDL-UHFFFAOYSA-N 495.620 3.766 0 50 JHAA COCCn1c(C(=O)OC)c(NC(=O)CCc2ccccc2)c2cc(NC3CCN(C)CC3)cnc21 14539368 LYDYIUZMZMBLKO-UHFFFAOYSA-N 493.608 3.547 0 50 JHAA O=C(c1cc2ccccc2cn1)N1CC(=O)N(C2CCCCC2)C[C@@H](OCc2ccccn2)C1 14541576 HCHJPYBMRBFLEQ-DEOSSOPVSA-N 458.562 3.832 0 50 JHAA CCOc1ccc2nc(N3CCC[C@@H](C(=O)N4CCCN(C(=O)c5ccco5)CC4)C3)nc(C)c2c1 14993300 ADVUKHIVDRLMSG-HXUWFJFHSA-N 491.592 3.521 0 50 JHAA CCOC(=O)[C@H](C)[C@@H]1c2cc(Br)ccc2OC(=O)[C@@H]1C(=O)NCc1ccccc1 16286491 YVVFLOCXHXSUQX-ZNOIYHFQSA-N 460.324 3.584 0 50 JHAA COC(=O)C1=C(C)N=c2s/c(=C/c3cccc(Cl)c3)c(=O)n2[C@@H]1c1ccc(SC)cc1 16711738 MWNRFYZXNPBGIT-VOMPUTFMSA-N 471.003 3.784 0 50 JHAA Cc1cc(=O)c(C(=O)NCC2(N3CCOCC3)CCCCCC2)c(Cc2ccccc2F)n1C 20201816 UAFIOKHLHBRXIY-UHFFFAOYSA-N 469.601 3.579 0 50 JHAA C[C@@H]1CN(S(=O)(=O)c2cc(C(=O)N3CCC[C@H]3C3CCCC3)ccc2Cl)C[C@@H](C)O1 227035159 PEZCIMABWVNCDE-QINHECLXSA-N 455.020 3.933 0 50 JHAA O=C(CN1C(=O)N[C@@]2(CCCCc3ccccc32)C1=O)Nc1ccc2c(c1)OC1(CCCC1)O2 756934065 MUIJDVZMKDOUET-AREMUKBSSA-N 461.518 3.840 0 50 JHAA O=C1CN(S(=O)(=O)Cc2ccccc2)CCCOc2cccc(c2)CC[C@@H]2CCCCN12 1857705434 HRMXVCCRTUDTKE-QHCPKHFHSA-N 456.608 3.615 0 50 JHAA Cn1cncc1CNC(=O)N1CCN(Cc2ccc(-c3ccc(Br)cc3)s2)CC1 1875328440 RVAKIRGUMGVEEG-UHFFFAOYSA-N 474.428 3.939 0 50 JHAA Cc1c(C(=O)N2CCC[C@H](NC(=O)COc3ccnc(C(F)(F)F)c3)C2)cnn1C1CCCC1 2325828373 FQDYLRNSVIBQAN-INIZCTEOSA-N 479.503 3.520 0 50 JHAA Cn1ncc(NC(=O)C(=O)N[C@H]2CCc3ccc(Br)cc32)c1Cc1ccccc1 2325840942 YZWGVUMLQVJOLO-SFHVURJKSA-N 453.340 3.516 0 50 JHAA Cc1ccc(C[C@@H](CO)NC(=O)Cc2csc(NC(=O)c3ccc(Br)o3)n2)cc1C 2325860367 FREBGTJBWXHBQI-HNNXBMFYSA-N 492.395 3.630 0 50 JHAA CCc1c(NC(=O)C[C@H](C(N)=O)c2ccc(Cl)cc2Cl)c(=O)n(-c2ccccc2)n1C 2325860714 QMFDSQDCMAPGMM-INIZCTEOSA-N 461.349 3.643 0 50 JHAA C[C@H](Oc1ccc(C(C)(C)C)cc1)C(=O)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1 1129142 ZNCIPZFCLWPFIX-INIZCTEOSA-N 454.552 3.981 0 50 JHAA COc1ccc(C(=O)NC(=S)Nc2ccc(I)cc2F)cc1OC 2881611 BQWIVGRGOGHEKD-UHFFFAOYSA-N 460.268 3.574 0 50 JHAA COC(=O)c1ccc([C@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2CCCN(C)C)cc1 2890307 SPXMIDWMLXRFSI-FQEVSTJZSA-N 454.910 3.730 0 50 JHAA CCOc1ccc(N([C@H](C)C(=O)NCCSc2ccc(Cl)cc2)S(C)(=O)=O)cc1 2980504 SMNHDMUMYYOVOG-OAHLLOKOSA-N 457.017 3.802 0 50 JHAA O=C1c2cccc3cccc(c23)C(=O)N1CCOCCN1C(=O)c2cccc3cccc(c23)C1=O 8834327 ZUCRULWRTJIXQB-UHFFFAOYSA-N 464.477 3.902 0 50 JHAA COc1cc(=O)n2c(c1C(=O)N(C)[C@@H](C)c1ccco1)CCN(C(=O)c1cc(C)ccc1C)CC2 11872218 AQEZMWHJGGYWCN-IBGZPJMESA-N 477.561 3.598 0 50 JHAA COc1ccc([C@]2(CC(=O)N3CCC(Oc4ccc(Cl)cc4)CC3)CC(=O)N(C3CC3)C2=O)cc1 12056458 YOJXEWRLATVHCO-MHZLTWQESA-N 496.991 3.968 0 50 JHAA CCOc1ccc(CCNS(=O)(=O)c2ccc3c(c2)CCCN3C(=O)OC)cc1OCC 12412205 MOLGVJLKRQNAMP-UHFFFAOYSA-N 462.568 3.524 0 50 JHAA COc1cccc(OC)c1CN1CCC2(CC1)C(=O)N(Cc1ccccn1)C(=O)N2CC(C)C 14531242 QVICFTKCDGTRTP-UHFFFAOYSA-N 466.582 3.554 0 50 JHAA COCC(=O)Nc1cc(C(=O)N[C@@H](C)Cc2cccnc2)c2c(c1)ncn2CCc1ccccc1 14881819 HIYVEXDAKDXZCU-IBGZPJMESA-N 471.561 3.620 0 50 JHAA COc1ccc(CCNC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc4ccccc4c3)C2)cc1 16488280 FFBZCARWGWSDCI-QFIPXVFZSA-N 452.576 3.608 0 50 JHAA CCOc1ccc(/C=c2/sc3n(c2=O)[C@@H](c2cccs2)C(C(=O)OCC(C)C)=C(C)N=3)cc1 16700450 WGNYWBFIDBFUFB-IMEWXKHHSA-N 482.627 3.895 0 50 JHAA COC(=O)CCC/C=C\C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1/C=C/[C@@H](O)COc1cccc(C(F)(F)F)c1 27563772 ORBXLQUSZNREPS-OWEKAKITSA-N 472.500 3.649 0 50 JHAA in-vitro O=S(=O)(c1cnn(-c2ncc(C(F)(F)F)cc2Cl)c1)N1CCC(C(F)(F)F)CC1 263639906 NYXPJBQVUJWBRV-UHFFFAOYSA-N 462.803 3.903 0 50 JHAA Cc1nn(C)cc1CN(C)[C@@H](Cc1ccccc1)C1CCN(C(=O)Cc2cn3ccsc3n2)CC1 299768038 HLAHJKOCTMZFGL-VWLOTQADSA-N 490.677 3.962 0 50 JHAA Cc1nc(-c2cccc(C(F)(F)F)c2)[nH]c1C(=O)Nc1cccc([C@]2(C)NC(=O)NC2=O)c1 1441373058 PDOBGLCIDPYKFG-NRFANRHFSA-N 457.412 3.711 0 50 JHAA O=C(c1n[nH]c2c1CCCC2)N1CCCC(=O)N2CCCC[C@@H]2CCc2cccc(c2)OCC1 1857706567 LJPAWUZCWXGQTM-OAQYLSRUSA-N 464.610 3.917 0 50 JHAA CN([C@@H](c1ccccc1)c1ccccc1Br)S(=O)(=O)c1cccc(S(N)(=O)=O)c1 1875307447 ZBTNNSZWERQIOB-FQEVSTJZSA-N 495.420 3.507 0 50 JHAA COc1cc(CN2CCNC(=O)c3c(C)cccc32)cc(CN2CCNC(=O)c3c(C)cccc32)c1 2325759421 RHAQPTYPWHTFOS-UHFFFAOYSA-N 484.600 3.812 0 50 JHAA COc1ccc2cc(C(=O)N3CCN(C(=O)c4cnc(S)n4C)C[C@@H]3c3ccccc3)n(C)c2c1 2325876913 FAMCVSZFBOCZDH-HSZRJFAPSA-N 489.601 3.549 0 50 JHAA CCOC(=O)c1ccc(N2C=C(C(=O)OC)C(c3cccc(OCC)c3)C(C(=O)OC)=C2)cc1 1140665 BZRIQTJKKYFDPD-UHFFFAOYSA-N 465.502 3.980 0 50 JHAA COc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(C(C)=O)c2)Cc2ccccc2)cc1 1162696 VQJLLIQIQPRLTD-UHFFFAOYSA-N 452.532 3.727 0 50 JHAA O=C(Nn1c(S)nc2ccccc2c1=O)c1cc(Br)c(Br)s1 2788970 OOHDYFGMPCFKTI-UHFFFAOYSA-N 461.160 3.656 0 50 JHAA O=C(O)[C@@H](C(=O)Oc1ccccc1)[C@@H](C(=O)Nc1ccc(Cl)cc1)C(=O)Oc1ccccc1 3109889 VWCJRAYBGYWONK-PMACEKPBSA-N 467.861 3.807 0 50 JHAA O=C1NCCCC[C@@H]1N(Cc1ccc(OC2Cc3ccccc3C2)cc1)C(=O)c1ccccn1 11910163 IHFZJHDARHIGNR-SANMLTNESA-N 455.558 3.939 0 50 JHAA O=C1NC(=O)[C@@](CCCc2ccccc2)(C2CCN(Cc3cc4c(cc3Cl)OCO4)CC2)N1 11910654 SXWCJJCHLJADBX-RUZDIDTESA-N 469.969 3.882 0 50 JHAA O=C([C@H]1Cc2ccccc2O1)N1CCOc2ccc(CN3CCN(c4ccccc4)CC3)cc2C1 12164776 QMUXEMBJPIXPMD-MUUNZHRXSA-N 469.585 3.734 0 50 JHAA COCCN1C(=O)C[C@@](CC(=O)N2CCCC[C@@H]2c2ccccn2)(c2ccccc2Cl)C1=O 12453185 SHXCKXBFNXYRRD-BWKNWUBXSA-N 469.969 3.522 0 50 JHAA COCCN1C(=O)N(CCc2ccccc2)C(=O)C12CCN(Cc1cc3ccccc3[nH]1)CC2 14741932 RHGJBXKIQRATQU-UHFFFAOYSA-N 460.578 3.656 0 50 JHAA COc1ccc(CN2CC(=O)N(Cc3ccc(OC)cc3)C[C@@H](OCc3cccnc3)C2)cc1 14743566 RTXVQTMHQWHDGK-SANMLTNESA-N 461.562 3.529 0 50 JHAA COc1cccc(/C=c2/sc3n(c2=O)[C@H](c2cccs2)C(C(=O)OCC(C)C)=C(C)N=3)c1 16700408 AYDWPZGTZIOFPJ-PRWBYUBPSA-N 468.600 3.505 0 50 JHAA c1ccc(Cn2c(SCCN3CCOCC3)nnc2C2CCN(Cc3ccncc3)CC2)cc1 20149567 RYXJGRNWXGEKML-UHFFFAOYSA-N 478.666 3.525 0 50 JHAA COc1ccccc1N1C(=O)[C@@H]2[C@H](C)N[C@]3(C(=O)N(C/C=C\c4ccccc4)c4ccccc43)[C@H]2C1=O 247955907 MBDBZKCQRBCWCM-HOGWATPTSA-N 493.563 3.748 0 50 JHAA Cc1cccc(NS(=O)(=O)c2ccc(C(=O)N3CCNC(=O)[C@H]3c3ccccc3F)cc2)c1C 1875334846 HWSUOGPUCAQSGY-HSZRJFAPSA-N 481.549 3.557 0 50 JHAA Cc1cc(NS(=O)(=O)c2ccc(NC(=O)[C@@H](C)Oc3cccc(C)c3C)cc2)nc(C)n1 1125526 ZRXDAIGLNKNDIN-QGZVFWFLSA-N 454.552 3.917 0 50 JHAA CC[C@@H]1SC2=NC(C)=C(C(=O)OC)[C@H](c3ccc(I)cc3)N2C1=O 2695573 FAESPTGSOMKBTA-JSGCOSHPSA-N 456.305 3.503 0 50 JHAA COc1ccccc1CCNC(=O)c1cn(C2CC2)cc(C(=O)NC2CCCCCC2)c1=O 12135704 UZWZDXBQEANOEA-UHFFFAOYSA-N 451.567 3.617 0 50 JHAA Cc1ccc(CNC(=O)c2cn(CCc3ccccn3)cc(C(=O)N3CCC(C)CC3)c2=O)cc1 12244483 SBISPMLJDKRTFE-UHFFFAOYSA-N 472.589 3.597 0 50 JHAA COc1cccc(CN2C[C@@H](OCc3c(C)noc3C)CN(C/C=C/c3ccco3)CC2=O)c1 14538720 UUIRJORDZGZNEI-LUAJHVPRSA-N 465.550 3.836 0 50 JHAA Cc1cc(-c2cc3c(n(Cc4cccnc4)c2=O)CCN(C(=O)c2ccncc2)C3)ccc1F 14732549 FNWHIMMHKZRLRO-UHFFFAOYSA-N 454.505 4.000 0 50 JHAA C[C@@H](O)CN(CC(=O)N(C)C(C)(C)Cc1ccccc1)CC(=O)N(C)C(C)(C)Cc1ccccc1 71770956 ZQLUWDAENKBANH-HSZRJFAPSA-N 481.681 3.629 0 50 JHAA COc1ccc([C@H]2C[C@@H](C(F)(F)F)n3nc(C(=O)NCCCn4ccnc4)cc3N2)cc1OC 101297068 DMRAFMLFNLCGNI-BEFAXECRSA-N 478.475 3.577 0 50 JHAA CC(C)(C)OC(=O)N1CCC([C@H](F)c2nc(Cn3nccn3)nn2-c2ccnc3cccnc23)CC1 1875346895 DFMXHXACEWRGLG-FQEVSTJZSA-N 493.547 3.508 0 50 JHAA CN(C)c1c(F)cc(-c2nc([C@@H]3CCS(=O)(=O)C3)n(C[C@@H]3CCCC3(F)F)n2)cc1F 1875348369 OOAORPHFDWGPGM-OCCSQVGLSA-N 460.497 3.627 0 50 JHAA Cn1c(=O)c2c(nc(OCc3ccc(Cl)cc3Cl)n2Cc2ccc(F)cc2)n(C)c1=O 1110594 LZQGEZNOSOANRO-UHFFFAOYSA-N 463.296 3.507 0 50 JHAA COc1ccc(N(CC(=O)Nc2ccc(F)c(F)c2)S(=O)(=O)c2ccccc2)c(OC)c1 2853518 YPFNUGQIIKXUHR-UHFFFAOYSA-N 462.474 3.816 0 50 JHAA COC(=O)C1=C(C)N=c2s/c(=C\c3ccc(Cl)cc3Cl)c(=O)n2[C@@H]1c1ccc(OC)cc1 2901231 XMVOFPROBIQRRU-JZVSFUAJSA-N 489.380 3.724 0 50 JHAA COc1ccccc1N(CC(=O)N1CCN(c2ccccc2)CC1)S(=O)(=O)c1ccc(C)cc1 9600874 FBUGFMMNAPVTGX-UHFFFAOYSA-N 479.602 3.548 0 50 JHAA CCOc1cc(CN2CCC([C@@]3(C)NC(=O)N(Cc4ccsc4)C3=O)CC2)ccc1OC 11970700 YGXVTPKBXUWTPA-XMMPIXPASA-N 457.596 3.878 0 50 JHAA Cc1ccccc1[C@]1(CC(=O)N(C)CCc2ccccc2)CC(=O)N(Cc2cccnc2)C1=O 12133786 UKZFHPJJQMCUND-NDEPHWFRSA-N 455.558 3.678 0 50 JHAA Cc1ccsc1C(=O)N1CCc2c(c(C(=O)N(C)Cc3cscn3)nn2CC2CC2)C1 14536809 VUNXSXICKKCUIA-UHFFFAOYSA-N 455.609 3.590 0 50 JHAA CC(C)Cc1cc(C(=O)N2CCc3c(cc(-c4ccncc4)c(=O)n3CCN3CCCCC3)C2)[nH]n1 14754695 NARCZIDWQIQHST-UHFFFAOYSA-N 488.636 3.516 0 50 JHAA COc1cccc(C[C@H](C2CCN(C(=O)c3sc(C)nc3C)CC2)N(C)C(=O)c2ccn(C)n2)c1 15067046 XWHKQTIJLAJXBY-HSZRJFAPSA-N 495.649 3.738 0 50 JHAA CC(C)N1C[C@H](NCc2ccccc2C(F)(F)F)C[C@H]1C(=O)NCCc1ccc2c(c1)OCO2 32540651 DAUPVDYSTWTXNK-CTNGQTDRSA-N 477.527 3.734 0 50 JHAA CCCOC(=O)c1ccc(NC(=O)[C@H](Cc2ccccc2)N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@@H]45)[C@H]3C2=O)cc1 239235852 WWACTHJAZSHDFP-ADSPCUKESA-N 498.579 3.856 0 50 JHAA CCOc1ccccc1N1C(=O)[C@@H]2ON(c3ccccc3)[C@H](c3ccccc3C(=O)O)[C@H]2C1=O 245311328 NMPBEPIWKKUHAG-DNVJHFABSA-N 458.470 3.835 0 50 JHAA O=C(Nc1ccccc1)[C@@H]1[C@@H]2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@H]2[C@@H]2c3ccccc3C=NN12 247706563 FLIVQCAFHQDNDM-LUKWVAJMSA-N 470.916 3.857 0 50 JHAA Cc1ccc2c(c1)[C@]1(C(=O)N2)[C@@H]2C(=O)N(c3cc(Cl)ccc3Cl)C(=O)[C@H]2[C@@H]2CCCN21 252517200 BWYQYIZSZDPTBN-YRAONVGVSA-N 456.329 3.733 0 50 JHAA Cc1c(Cl)ccc2c1NC(=O)[C@@]21[C@@H]2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@H]2[C@@H]2CCCN21 253389831 OIRQYYWGWGDPGU-ORQYLMBXSA-N 456.329 3.733 0 50 JHAA COc1ccc2c(c1OC)C(=O)N1c3ccccc3C(=O)N(CCCC(=O)NCCCOC(C)C)[C@@H]21 253412241 QHRJJUZJDANPOZ-RUZDIDTESA-N 495.576 3.530 0 50 JHAA biogenic COc1ccc(-c2ccc(C(=O)N3CCC4(CC3)C[C@H]4C(=O)N(C)Cc3nonc3C)o2)cc1 299785512 SYNHJLLSTUAASC-IBGZPJMESA-N 464.522 3.548 0 50 JHAA C[C@@]1(c2cccc3ccccc23)NC(=O)N(C[C@H](O)COc2cc(F)cc(Br)c2)C1=O 1875289977 CSKMROYKYBQVBO-SBUREZEXSA-N 487.325 3.948 0 50 JHAA Cc1ccc(-n2cc(CO[C@H]3CCCN(C(=O)CC45C[C@H]6C[C@@H](CC(O)(C6)C4)C5)C3)nn2)cc1 1875342814 ILQMVRHKMDMUDH-DKIQHXDVSA-N 464.610 3.805 0 50 JHAA COc1ccc(N(C[C@@H](O)Cn2cnc3ccccc32)S(=O)(=O)c2ccc(C)cc2)cc1 895646 AEKPRUXMCRHOKR-FQEVSTJZSA-N 451.548 3.610 0 50 JHAA COc1ccccc1N(CC(=O)Nc1ccccc1C(=O)N[C@H](C)c1ccccc1)S(C)(=O)=O 1145624 OZZGQYFMUFUHGX-GOSISDBHSA-N 481.574 3.591 0 50 JHAA COc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)cc3Cl)cc2)ncn1 1160009 LKXUJMFRFSNIBB-UHFFFAOYSA-N 453.307 3.845 0 50 JHAA COc1cccc(/C=C2\SC(=O)N(CCC(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)C2=O)c1 1216374 HHKYJPMYXDUDJS-HKWRFOASSA-N 492.557 3.558 0 50 JHAA COc1ccc([C@H]2C[C@@H](C(F)(F)F)n3nc(C(=O)N4CCC5(CC4)OCCO5)cc3N2)cc1OC 2887945 QTRKZRBRYMOKAS-BEFAXECRSA-N 496.486 3.540 0 50 JHAA CSCC[C@@H]1N[C@]2(C(=O)N(Cc3ccccc3)c3ccccc32)[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]12 4127538 ASANFQYZKSHHKR-CFRBSIFHSA-N 497.620 3.959 0 50 JHAA CCN(CC)c1ccc([C@@H]2[C@H](C(=O)OCC(C)C)C(=O)C[C@@](C)(O)[C@@H]2C(=O)OCC(C)C)cc1 8438579 LLYCKJVJWFLVCN-CHQSNSNVSA-N 475.626 3.971 0 50 JHAA O=C(COc1ccc(N2C[C@@H](C(=O)NCCc3ccccc3)CC2=O)cc1)Nc1ccc(F)cc1 9233626 HFDAHAVIQYBECL-FQEVSTJZSA-N 475.520 3.555 0 50 JHAA COc1ccc(S(=O)(=O)N2N=C(c3ccc(NS(C)(=O)=O)cc3)C[C@H]2c2ccccc2C)cc1 9380785 JZCHVMQGFBHRLD-DEOSSOPVSA-N 499.614 3.915 0 50 JHAA COc1ccc(OC)c(-c2ccnc(-n3ncc(C(=O)N(C)CCc4ccccn4)c3C3CC3)n2)c1 12038580 HKNWGFICJUHRLK-UHFFFAOYSA-N 484.560 3.934 0 50 JHAA Cc1nc(C(=O)NC[C@@H]2CCC3(CCN(Cc4cc5c(cc4Cl)OCO5)CC3)O2)cs1 12099562 CFVVEXHXVAEIHI-INIZCTEOSA-N 463.987 3.777 0 50 JHAA CCN1C(=O)N(CCCc2cccnc2)C(=O)C12CCN([C@H](C)CCc1ccc(O)cc1)CC2 14532152 XXXZJKABALQTPZ-OAQYLSRUSA-N 464.610 3.860 0 50 JHAA CCOc1ccccc1CN1CCc2nnc([C@@H](CC(C)C)NC(=O)c3ccc(COC)o3)n2CC1 14966568 VWOOMKOIUFUFAO-JOCHJYFZSA-N 495.624 3.992 0 50 JHAA CCCCNC(=O)c1cn(C2CCCCC2)cc(C(=O)N2CCN(Cc3cccs3)CC2)c1=O 14974240 DZMUOOBDUBQYKD-UHFFFAOYSA-N 484.666 3.903 0 50 JHAA Cc1cc(OC(=O)[C@H](Cc2ccccc2)N2C(=O)[C@H]3[C@H]4C=C[C@@H]([C@H]5C[C@H]54)[C@H]3C2=O)cc2oc(=O)ccc12 239433491 XTQVWDUZNAMOQA-AUWVMFMUSA-N 495.531 3.671 0 50 JHAA biogenic C[C@@H]1Oc2ccccc2O[C@H]1C(=O)Nc1ccc(NC(=O)[C@H]2CCCO2)cc1C(F)(F)F 242324331 ZAEOPNZRVHNLKL-GESALYCCSA-N 450.413 3.990 0 50 JHAA COc1ccc([C@H](O)Cn2ccn3nc(-c4cccc(Br)c4)cc3c2=O)cc1OC 263619120 WZHOCXAYXLOPTF-LJQANCHMSA-N 470.323 3.676 0 50 JHAA Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3cnc4c(cnn4[C@H](C)C4CC4)c3)cc2)nc(C)n1 1875258301 VBLAPOBAZKDXRR-OAHLLOKOSA-N 491.577 3.862 0 50 JHAA CC[C@@H](C)C[C@H](NC(=O)c1ccc(NS(=O)(=O)c2ccc(Br)s2)cc1)C(=O)O 2325852139 UQAUULKHVRXYQG-RISCZKNCSA-N 489.413 3.931 0 50 JHAA COc1ccc(N(CC(=O)Nc2ccccc2F)S(=O)(=O)c2ccc(C)cc2)cc1OC 869492 PIQPCYDHKBDVLL-UHFFFAOYSA-N 458.511 3.985 0 50 JHAA COc1ccccc1NC(=O)C1=C(C)Nc2ncnn2[C@@H]1c1cc(Br)c(O)c(OC)c1 940469 RWKYNPGLHQSBME-GOSISDBHSA-N 486.326 3.691 0 50 JHAA CC(C)c1ccc(N(CC(=O)Nc2ccc(I)cc2)S(C)(=O)=O)cc1 1219473 KWIDVQZNKYICAW-UHFFFAOYSA-N 472.348 3.819 0 50 JHAA CCCN(CC1CC1)C(=O)[C@@H]1CCCN(c2cccc3c2C(=O)N(Cc2ccncc2)C3=O)C1 11910732 AWZWAWUBQNNESR-OAQYLSRUSA-N 460.578 3.743 0 50 JHAA C[C@H](NC(=O)c1cccnc1)c1nnc2n1CCN(CC(c1ccccc1)c1ccccc1)CC2 12209537 VIJSBQORKMQLKX-NRFANRHFSA-N 466.589 3.854 0 50 JHAA O=C(Cc1ccc(F)cc1)NCCc1nnc2n1CCN(Cc1cccc3ccccc13)CC2 14883048 MDZXUUXNFSSHOX-UHFFFAOYSA-N 457.553 3.530 0 50 JHAA CC(C)CN(C)C(=O)c1cn(C(C)C)cc(C(=O)NCc2ccccc2OC(F)(F)F)c1=O 14987488 FQWASYCKLBZSFB-UHFFFAOYSA-N 467.488 3.986 0 50 JHAA O=C(c1cn(C2CCN(Cc3ccc(-c4cccc(Cl)c4)o3)CC2)nn1)N1CCOCC1 14987571 IFSTYKLGBWBDJZ-UHFFFAOYSA-N 455.946 3.501 0 50 JHAA O=C(NCC1CCCCC1)c1cn(C2CC2)cc(C(=O)N2CCN(Cc3cccc(F)c3)CC2)c1=O 23128523 ZBJGLNVJWKNTQM-UHFFFAOYSA-N 494.611 3.590 0 50 JHAA CCOc1ccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2CCCN2CCOCC2)cc1OCC 24147909 XEQKUVJJGWHGED-RUZDIDTESA-N 492.572 3.858 0 50 JHAA Cc1cc(C)n(CCN2C(=O)c3cccc(N4CCN(Cc5ccccc5Cl)CC4)c3C2=O)n1 55326644 JSLXORWDTWYSEU-UHFFFAOYSA-N 477.996 3.772 0 50 JHAA CS(=O)(=O)Nc1ccccc1C1=NN(S(=O)(=O)c2ccc(F)cc2)[C@H](c2cccs2)C1 225518583 SGPKLGFSXDJRHK-IBGZPJMESA-N 479.580 3.799 0 50 JHAA C[C@H]1[C@H](C)CCC[C@H]1NC(=O)c1cccc(S(=O)(=O)N2CCN(c3ccccc3)CC2)c1 241231078 KRTUUZUIVXUORP-JXALWOEJSA-N 455.624 3.752 0 50 JHAA Cc1cccc2c1NC(=O)[C@@]21[C@@H]2C(=O)N(c3ccc(Cl)cc3Cl)C(=O)[C@H]2[C@H]2CCCN21 248340555 UWFRZUWQZYUDEX-YDSTWLSQSA-N 456.329 3.733 0 50 JHAA COc1cc(/C=C2/SC(=O)N(CCNC(=O)[C@@H]3C[C@H]4CC[C@H]3C4)C2=O)ccc1OC(F)F 253417737 NCEHNXBJEAMMCD-URJXSRHUSA-N 466.506 3.885 0 50 JHAA CCN(Cc1ccccc1)C(=O)[C@@H]1CCCN(c2cccc3c2C(=O)N(CC(C)(C)OC)C3=O)C1 299769536 XXUNSUYWWLXOIK-OAQYLSRUSA-N 477.605 3.973 0 50 JHAA CC1(C(=O)N2CCC([C@]3(Cc4ccc(F)cc4)NC(=O)N([C@H]4CCOC4)C3=O)CC2)CCCCC1 299769706 PJJHBHBUIJBHKG-CUNXSJBXSA-N 485.600 3.657 0 50 JHAA O=C1N[C@H](C2CCC2)CNC(=O)[C@@H](c2ccccc2)CCCC=CCNS(=O)(=O)c2cccc1c2 1875369688 AZMRPGWQPVCZAK-RPBOFIJWSA-N 495.645 3.504 0 50 JHAA C[C@@]1(C(=O)N[C@@H](CNC(=O)c2coc(C(F)F)n2)c2ccccc2F)CC(c2ccccc2)=NO1 2325877560 UKQXBZVKXRKDHZ-UUOWRZLLSA-N 486.450 3.922 0 50 JHAA CCOC(=O)c1c(-c2ccc(F)cc2)csc1NC(=O)CN1C(=O)c2ccccc2C1=O 711208 NLXAOKJHVXJVBC-UHFFFAOYSA-N 452.463 3.966 0 50 JHAA O=C(Nc1ccc2c(c1)OCO2)C1CCN(S(=O)(=O)c2cc(Cl)ccc2Cl)CC1 1134212 UUNSYSFGLLQBBO-UHFFFAOYSA-N 457.335 3.762 0 50 JHAA Cc1cccc(NC(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccc3c(c2)OCCO3)c1 1155353 AESHAPBFVQWBII-UHFFFAOYSA-N 456.495 3.739 0 50 JHAA CC(=O)Nc1nonc1-c1nc2ccccc2n1Cc1cc2c(cc1Br)OCO2 8775706 FVXVAYUUXKWGDC-UHFFFAOYSA-N 456.256 3.584 0 50 JHAA Cc1cccc(C(=O)N2CCC([C@]3(CCc4ccccc4)NC(=O)N(CCN(C)C)C3=O)CC2)c1C 12038122 BTKOJBNOCDVLKD-LJAQVGFWSA-N 490.648 3.641 0 50 JHAA Cc1ccc(CCC(=O)N2CCC3(CC2)C[C@@H]3C(=O)Nc2cccc(N3CCNC3=O)c2)cc1 12159616 JBCLERJFFMNQSU-HSZRJFAPSA-N 460.578 3.725 0 50 JHAA Cc1cc(S(=O)(=O)N2CCCC2)ccc1OCC(=O)N1CCC(Cc2ccccc2)CC1 16425710 SSTFDNNUWSFGOB-UHFFFAOYSA-N 456.608 3.640 0 50 JHAA COC(=O)C[C@H](c1cccc(O)c1)c1c(O)c(C(C)=O)cc([C@@H]2OCc3cnc(C)c(O)c32)c1O 263586003 OWMVPTMESZCOFP-DWXRJYCRSA-N 479.485 3.730 0 50 JHAA biogenic CCn1ccc(C(=O)NC[C@]2(c3ccccc3)C[C@@H](NC(=O)c3cc(F)ccc3Cl)C2)n1 1875326474 DKHQYOSVWKAQPZ-OWWJJEGGSA-N 454.933 3.956 0 50 JHAA Cc1ccccc1-c1nnc(SCC(=O)Nc2c(F)cc(F)cc2Br)n1N 1049714 CHKZUPVATOFSCT-UHFFFAOYSA-N 454.300 3.739 0 50 JHAA CCOC(=O)C1=C(N)N2C(=O)[C@H](C)SC2=C(C(=O)OCC)[C@H]1c1ccc(Cl)cc1Cl 1076516 ZNCVVZOMUWLFFN-ZANVPECISA-N 471.362 3.563 0 50 JHAA COc1ccc(NC(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccc(C)cc2)cc1OC 1186042 MQPVGZYEFGQMQY-UHFFFAOYSA-N 458.511 3.985 0 50 JHAA Cc1ccc(C(=O)Nc2nnc(CCS(=O)(=O)c3ccc(Br)cc3)s2)cc1 1194355 BYBLILIZRZBFCM-UHFFFAOYSA-N 466.382 3.878 0 50 JHAA CCOC(=O)CNS(=O)(=O)c1cc(-c2nnc(Nc3cccc(O)c3)c3ccccc23)ccc1C 2296180 SNHBDICPEUWKFO-UHFFFAOYSA-N 492.557 3.896 0 50 JHAA COC(=O)C1=C(C)N=c2s/c(=C/C=C/c3ccccc3)c(=O)n2[C@@H]1c1ccccc1Cl 8441250 IAIVHMVCRMFHIS-ZIVGQQILSA-N 450.947 3.727 0 50 JHAA COC(=O)c1cc(CNC(=O)c2ccc(N3CCN(C)CC3)cc2)cc(NC(=O)C2CCCCC2)c1 12209111 ASJCNJNYNQAKIL-UHFFFAOYSA-N 492.620 3.674 0 50 JHAA O=C1CN(C(=O)c2c(F)cccc2Cl)C[C@H](OCc2ccccc2)CN1Cc1cccnc1 14531110 OLSFSSVCIBMFSI-HXUWFJFHSA-N 467.928 3.944 0 50 JHAA COCCCN1C(=O)N(Cc2ccccc2)C(=O)C12CCN(Cc1ccc(OC)cc1)CC2 14540377 LZBDCNMAUYQZAX-UHFFFAOYSA-N 451.567 3.531 0 50 JHAA CC(C)NS(=O)(=O)c1cc(NC[C@H]2CC=CCC2)cc(C(=O)NCc2cn3ccccc3n2)c1 14743138 SDXLYWGLUSIOIQ-IBGZPJMESA-N 481.622 3.719 0 50 JHAA COc1ccc(C[C@]2(CCC(=O)N(C)CCc3ccc(OC)c(OC)c3)CCC(=O)N2)c(F)c1 14882035 WRAUKSPXMSOWCF-AREMUKBSSA-N 472.557 3.524 0 50 JHAA CC(C)CC[C@@]1(C2CCN(C(=O)CCc3ccco3)CC2)NC(=O)N(Cc2ccccn2)C1=O 14888213 NFMDNNXCJJXWDT-SANMLTNESA-N 466.582 3.773 0 50 JHAA COC(=O)c1c(OCCc2cccs2)cc(=O)n2c1CCN(Cc1ccc(OC)c(C)c1)CC2 19739644 SNUJQLBFQOGLFC-UHFFFAOYSA-N 482.602 3.693 0 50 JHAA Cc1c(-c2ccnc(N3CCN(Cc4ccccc4)CC3)n2)cnc2nc(-c3ccccc3)nn12 54202043 VLVDQUQTLWKCFB-UHFFFAOYSA-N 462.561 3.879 0 50 JHAA COc1ccccc1[C@H]1C=C(c2ccc(Br)cc2)Nc2nc(N3C(=O)CCC3=O)nn21 100758271 JWLQLRULXYBVJP-QGZVFWFLSA-N 480.322 3.759 0 50 JHAA COC(=O)c1ccc([C@@H]2[C@H]3C(=O)N(c4ccc(OC)cc4)C(=O)[C@H]3ON2c2ccccc2C)cc1 238923557 OUYUPEFSEAUGIP-SMIHKQSGSA-N 472.497 3.841 0 50 JHAA CC(=O)c1c(O)c(C)c(O)c2c1OC1=Cc3c(c(C)nn3-c3ccc(C(=O)O)cc3)C(=O)[C@@]12C 828558834 AKUILIKFHHXNNL-VWLOTQADSA-N 460.442 3.689 0 50 JHAA biogenic COc1ccc2cc1Oc1cccc(c1)CO[C@H]1CCN(C(=O)c3ccncc3)C[C@H]1NC(=O)CC2 1615703168 HVWFOGNALVQUSL-RPWUZVMVSA-N 487.556 3.745 0 50 JHAA O=C(Nc1ccccc1NS(=O)(=O)c1ccccc1)c1ccc(=O)n(Cc2ccccc2)c1 2325826042 MUQMDBHOOOPDRN-UHFFFAOYSA-N 459.527 3.950 0 50 JHAA COC(=O)c1cccc(NC(=O)/C(=C\c2ccc3c(c2)OCO3)NC(=O)c2ccccc2OC)c1 1190720 IBHRNYCNZQLDIV-UDWIEESQSA-N 474.469 3.620 0 50 JHAA Cc1cc2c(cc1CC(=O)c1sccc1S(=O)(=O)Nc1onc(C)c1Cl)OCO2 1481831 PHWXUGHIIBDVKD-UHFFFAOYSA-N 454.913 3.961 0 50 JHAA world CCCNC(=O)c1nn(CC)cc1NC(=O)[C@@H](C)n1nc(C(F)(F)F)c(Br)c1C 2793464 BPZUWERHPPTZNX-SNVBAGLBSA-N 479.301 3.529 0 50 JHAA COc1ccc(C(=O)NCCc2nnc(SCC(=O)Nc3cccc(C(F)(F)F)c3)n2C)cc1 2867141 AGIMRJDYQHFBSK-UHFFFAOYSA-N 493.511 3.546 0 50 JHAA COc1ccccc1[C@]1(CC(=O)N2CCC[C@@H]2c2nccs2)CC(=O)N(C2CCCC2)C1=O 11839181 WLRSFUBRHGHVRV-CLOONOSVSA-N 467.591 3.845 0 50 JHAA O=C(c1csc(-c2cccs2)n1)N1CCC2(CC1)C[C@@H]2C(=O)N1CCN(c2ccccn2)CC1 12217781 PKGXKQRVFCCBBL-GOSISDBHSA-N 493.658 3.858 0 50 JHAA Cc1ncc2c(c1CNC(=O)c1cccs1)CCN(C(=O)CCc1ccc3c(c1)OCO3)C2 12242869 VIXBEWVUPHIAOB-UHFFFAOYSA-N 463.559 3.628 0 50 JHAA Cc1ccc(S(=O)(=O)N(CC(=O)N2CCN(c3ccccc3)CC2)c2ccccc2C)cc1 15188218 FWPKKMKGQDAOFG-UHFFFAOYSA-N 463.603 3.848 0 50 JHAA O=C(Nc1nc2c(s1)C(=O)C[C@H](C(=O)N1CCN(Cc3ccccc3)CC1)C2)c1cccs1 20167996 QRQXXERYXZKDIL-QGZVFWFLSA-N 480.615 3.546 0 50 JHAA CO[C@@H]1COCC[C@@H]1N[C@H]1CC[C@@](C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)(C(C)C)C1 59201373 MTMDXAIUENDNDL-DXKRWKNPSA-N 469.548 3.574 0 50 JHAA CCOc1ccccc1N1C(=O)[C@H]2[C@H](C1=O)[C@@]1(Cl)C(Cl)=C(Cl)[C@@]2(Cl)C1(OC)OC 227088388 RBTVGLQQVOCCFB-GWIYSAMLSA-N 481.159 3.852 0 50 JHAA Cc1ccc(N2C(=O)[C@@H]3[C@H]4c5ccccc5C=NN4[C@@H](C(=O)c4ccc(F)cc4)[C@@H]3C2=O)cc1 239310114 ICZYIQCAMFQCRZ-OLKYXYMISA-N 453.473 3.896 0 50 JHAA COc1ccc([C@H](C)NC(=O)C2CCN(c3nccn4nc5c(c34)CCCC5)CC2)cc1OC 263618185 RRTIDSHDXBATOP-KRWDZBQOSA-N 463.582 3.719 0 50 JHAA CCOC(=O)C[C@H](NC(=O)CSc1nnc2c3ccccc3n(C)c2n1)c1ccc(C)cc1 670417528 UKSCJGGPEKWEHD-SFHVURJKSA-N 463.563 3.728 0 50 JHAA CC(C)[C@H](CN(C)Cc1ccccc1)NC(=O)N1CCN(Cc2cnn(C(C)(C)C)c2)CC1 1875334058 WOMJUSLLHZCMIQ-DEOSSOPVSA-N 454.663 3.622 0 50 JHAA CCOC(=O)[C@H]1c2ccc(O)cc2CCN1C(=O)c1csc(=Nc2cc(F)cc(F)c2)[nH]1 2325861906 CIHPRWPNLMCSAD-LJQANCHMSA-N 459.474 3.595 0 50 JHAA NC(=O)C1CCN(c2oc(-c3ccccc3F)nc2S(=O)(=O)c2ccc(Cl)cc2)CC1 1052972 FVSVOOZKLBNNSI-UHFFFAOYSA-N 463.918 3.669 0 50 JHAA NS(=O)(=O)c1ccc(CNC(=O)c2cc(-c3ccccn3)nc3ccc(Cl)cc23)cc1 1074152 GXOHYVMGAJUGMV-UHFFFAOYSA-N 452.923 3.528 0 50 JHAA CC[C@@H](C)NC(=O)c1ccccc1NC(=O)CN(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O 1119229 DDQXYPXGADVTER-CYBMUJFWSA-N 472.394 3.926 0 50 JHAA COc1ccc(OC)c(S(=O)(=O)N2CCC(C(=O)Nc3ccccc3C(F)(F)F)CC2)c1 2865965 KSWJEMLXDVIKJQ-UHFFFAOYSA-N 472.485 3.762 0 50 JHAA CCOC(=O)[C@@H](NC(=O)/C(=C\c1ccc(Br)cc1)NC(=O)c1ccccc1)C(C)C 8926158 JOLIISVIYXLUMH-SSUIOBEFSA-N 473.367 3.924 0 50 JHAA CCC[C@@]1(C2CCN(C(=O)c3ccccc3OC)CC2)NC(=O)N(CCc2cccs2)C1=O 11966822 QHPJHTBCRUIONG-VWLOTQADSA-N 469.607 3.942 0 50 JHAA COc1cc(CN(C(=O)C2CC2)[C@H]2CCCCNC2=O)cc(OC)c1OCCc1ccsc1 12212242 UFTWBWZQHRIQKQ-FQEVSTJZSA-N 472.607 3.794 0 50 JHAA COc1ccc(CCN2C(=O)N[C@](C)(C3CCN(C(=O)Cc4c[nH]c5ccccc45)CC3)C2=O)cc1 12218039 DYJNNBKDQVHVCF-MUUNZHRXSA-N 488.588 3.511 0 50 JHAA O=C(NCc1cccs1)[C@H]1C[C@@H](C(=O)Nc2ccc(F)cc2)CN(Cc2ccc(O)cc2)C1 14538120 IIWIFBBXKHJBHM-RBUKOAKNSA-N 467.566 3.986 0 50 JHAA O=C(c1ccccc1F)N1CCC([C@@]2(c3ccccn3)NC(=O)N(CCc3cccs3)C2=O)CC1 15006682 BTHCLCCTIMNHIP-SANMLTNESA-N 492.576 3.824 0 50 JHAA COC(=O)Cn1c(=O)c(CN2CCN([C@@H]3CCc4ccccc4C3)CC2)cc2ccc(Cl)cc21 19867857 TUNAJLDKMDNTRF-XMMPIXPASA-N 480.008 3.503 0 50 JHAA COc1ccc(NC(=O)C2CCN(C(=O)c3ncn4c3CO[C@H](c3ccccc3)C4)CC2)cc1OC 169758964 PDQILXSGIJOVMN-DEOSSOPVSA-N 490.560 3.663 0 50 JHAA O=C1CN(C(=O)[C@H]2C[C@@H]2c2ccccc2)C[C@@H](OCc2ccncc2)CN1CCc1ccccc1 208369854 YGUBQUDOXHWEPW-VJGNERBWSA-N 469.585 3.684 0 50 JHAA Cc1ccc(N2C(=O)[C@H]3[C@@H](C2=O)[C@H](C(=O)c2ccc(F)cc2)N2N=Cc4ccccc4[C@@H]32)cc1 239310115 ICZYIQCAMFQCRZ-UARRHKHWSA-N 453.473 3.896 0 50 JHAA Cc1ccc(Cl)cc1N1C(=O)[C@@H]2[C@@H]3CCCN3[C@]3(C(=O)Nc4ccc(Cl)cc43)[C@H]2C1=O 247878224 PTYYGYVGYINSFO-YIKPNSEUSA-N 456.329 3.733 0 50 JHAA COc1ccc2c(c1OC)C(=O)N1c3ccccc3C(=O)N(CCCCCC(=O)Nc3cc[nH]n3)[C@H]21 253399718 DGBHKJRLFJQLOY-DEOSSOPVSA-N 489.532 3.741 0 50 JHAA biogenic OCc1ccc(CN2CCOc3ccc(CN4CCN(c5ccc(F)cc5)CC4)cc3C2)o1 299785214 JVMWDGDAORCFPY-UHFFFAOYSA-N 451.542 3.628 0 50 JHAA O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]12)N[C@H](Cc1ccccc1)c1nc2ccccc2[nH]1 334161148 VAMBEHZAPYHZGG-BESBDSHLSA-N 463.607 3.689 0 50 JHAA O=C([C@@H]1CC(=O)N(c2ccc3c(c2)CCC3)C1)N1CCC[C@@H](c2nnc3ccc(C(F)(F)F)cn23)C1 914451937 IWVKXYZPIVWEIU-RTBURBONSA-N 497.521 3.996 0 50 JHAA CCOC(=O)[C@H](CC1CCCCC1)NC(=O)C[C@@H](NC(=O)OC(C)(C)C)C1CCOCC1 1875306264 YOAVWYVUWMFORP-UXHICEINSA-N 454.608 3.715 0 50 JHAA Cc1ncccc1-n1nc(COC(C)C)nc1[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H]1[C@H]1CCOC1 1875346858 CNYHYGYDFGNCOO-SLFFLAALSA-N 471.602 3.883 0 50 JHAA COC(=O)c1ccc(NC(=O)CN(Cc2ccc(Cl)cc2)S(=O)(=O)c2ccccc2)cc1 685986 DSGLUDYSDKFYCO-UHFFFAOYSA-N 472.950 3.956 0 50 JHAA O=C(c1cnn2c1N[C@H](c1ccc(Br)cc1)C[C@@H]2C(F)(F)F)N1CCOCC1 714873 ZNCOIWUQWPBCLS-LSDHHAIUSA-N 459.266 3.778 0 50 JHAA Cc1ccc(N([C@H](C)C(=O)Nc2ccccc2C(=O)NCc2ccco2)S(C)(=O)=O)cc1C 2879018 OFCFWTDJGOPTNB-GOSISDBHSA-N 469.563 3.620 0 50 JHAA Cc1cc(C)n(CCNC(=O)c2c(CCc3ccccc3)n(Cc3ccccn3)c(C)cc2=O)n1 12151929 BFVUGWZBEDQIDT-UHFFFAOYSA-N 469.589 3.629 0 50 JHAA COc1ccc(S(=O)(=O)N(CC(=O)NCCSc2ccccc2)c2ccccc2)cc1 14186027 XSDBEPWFAGGRKB-UHFFFAOYSA-N 456.589 3.799 0 50 JHAA COc1ccc(CN2C[C@H](OCc3cccnc3)CN(C(=O)c3ccc(F)cc3Cl)CC2=O)cc1 14744199 ZJGYWYPPYCUHOW-QFIPXVFZSA-N 497.954 3.953 0 50 JHAA CC1(C)C[C@@H](C(=O)NCc2nnc(SCc3ccncc3)n2Cc2ccccc2)CCO1 14882530 MMFXSUQDUGXLRU-FQEVSTJZSA-N 451.596 3.835 0 50 JHAA CC(=O)c1ccccc1-c1ccc2c(c1)C[C@@H](CNC(=O)c1nn(C)c(=O)c3ccccc13)O2 14995971 BFUIHSIOJFPTPH-IBGZPJMESA-N 453.498 3.537 0 50 JHAA CCOC(=O)[C@@H]1CC[C@@H]2[C@H]3CC[C@@]4(O)C[C@@H](OC(C)=O)CC[C@]4(COC(C)=O)[C@@H]3CC[C@]12C 33726207 ULFFFHDXZQRTMT-VYQFYIDXSA-N 464.599 3.798 0 50 JHAA CCN(CC)C(=O)[C@@H]1CCCN([C@@H]2CCC(=O)N(Cc3cc4c(cc3Cl)OCO4)CC2)C1 39413187 VQGJWSVKQKWFJU-IEBWSBKVSA-N 464.006 3.530 0 50 JHAA COc1ccc(S(=O)(=O)N(CC(=O)N[C@@H]2C[C@H]3CC[C@H]2C3)c2cc(C)cc(C)c2)cc1OC 101239014 CGNHZYZQHFVSNY-CNNODRBYSA-N 472.607 3.821 0 50 JHAA O=C1[C@@H]2[C@H](C(=O)N1c1ccc(F)cc1)[C@H]1C[C@@H]2[C@@H]2[C@H](c3ccccc3O)c3sc(=O)[nH]c3S[C@H]12 238881698 BBNFSWHWBFQHPY-IYIKMHAFSA-N 494.569 3.959 0 50 JHAA O=C1[C@H]2[C@H]3C=C[C@@H]([C@H]4C[C@H]43)[C@H]2C(=O)N1CN(C(=O)C(F)(F)F)c1cccc(C(F)(F)F)c1 239174304 PSVROQUSGWSVJL-WGGGBPLMSA-N 458.358 3.611 0 50 JHAA COc1ccc([C@@H]2CC(c3ccc4ccccc4c3)=NN2C(=O)CN(C)[C@H]2CCS(=O)(=O)C2)cc1 247989082 LDLPELBKACXMLQ-OZXSUGGESA-N 491.613 3.645 0 50 JHAA O=C(CN1Cc2ccccc2O[C@H](c2ccccc2)C1)N1CCC(N2CCSCC2)CC1 299757113 MTFHKTVKRPSFMS-VWLOTQADSA-N 451.636 3.662 0 50 JHAA COc1cccc(-c2nc(-c3cn(CC(=O)O)c4ncccc34)[nH]c2-c2oc(C)cc(=O)c2O)c1 1857526749 WCMFAIVEMDUTTH-UHFFFAOYSA-N 472.457 3.821 0 50 JHAA Cc1ccc(C(=O)N2CCCC(=O)N3CCCC[C@H]3CCc3cccc(c3)OCC2)c(O)n1 1857703547 MPPIFMZUXJKUCS-NRFANRHFSA-N 451.567 3.724 0 50 JHAA Cc1[nH]nc2ncc(C(=O)NC[C@@H]3CC4(CCC4)CN3C(=O)c3cc(O)c4ccoc4c3)cc12 1875360910 NLYWNZJTTZJNOL-KRWDZBQOSA-N 459.506 3.533 0 50 JHAA O=C(CC[C@@H]1CCCN(C(=O)c2cccc(N3CCCC3=O)c2)C1)NCc1ccccc1F 11718823 FYENVBRJUCXQQT-IBGZPJMESA-N 451.542 3.901 0 50 JHAA Cc1ccccc1[C@]1(CC(=O)N(CC2CCC2)C[C@@H]2CCCO2)CC(=O)N(Cc2cccnc2)C1=O 11912440 YUYNAZKVDRBUCH-OUTSHDOLSA-N 489.616 3.785 0 50 JHAA CC(C)CC[C@]1(C2CCN(C(=O)c3sccc3Cl)CC2)NC(=O)N(CCN(C)C)C1=O 11966709 QPZOFEPXKTYOGR-JOCHJYFZSA-N 469.051 3.542 0 50 JHAA COC(=O)c1cc(CNC(=O)c2ccc3c(c2)c2ccccc2n3C)cc(NC(=O)Cn2cccn2)c1 12039326 XWQUEQQOLIVDHE-UHFFFAOYSA-N 495.539 3.883 0 50 JHAA CN(C[C@H]1Cc2ccccc2O1)C(=O)C[C@]1(c2ccc(-c3ccccc3)cc2)CC(=O)N(C)C1=O 12054033 CJSSOVZONAJQSQ-FUFSCUOVSA-N 468.553 3.832 0 50 JHAA O=C(NCC1(c2ccccc2)CCOCC1)[C@@H]1CC12CCN(C(=O)COc1ccccc1)CC2 12149619 ZZBADUNWLZUCDW-DEOSSOPVSA-N 462.590 3.559 0 50 JHAA CC(C)CCNC(=O)c1cn(C2CCCC2)cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c1=O 12150302 IRVAMJUKZUUXKP-UHFFFAOYSA-N 482.600 3.841 0 50 JHAA CC1CCN(C(=O)c2cn(C(C)C)cc(C(=O)NCc3nc4ccc(Cl)cc4[nH]3)c2=O)CC1 12242481 RKRLTDYUZDSZJE-UHFFFAOYSA-N 469.973 3.761 0 50 JHAA COc1ccc([C@@H]2CNC(=O)C2)cc1OCCCN1CCC(C(=O)c2ccc(F)cc2)CC1 13883416 JDYWZVJXSMADHP-NRFANRHFSA-N 454.542 3.802 0 50 JHAA in-man COc1ccc(CNc2cc(C(=O)N(C)Cc3nccs3)cc(S(=O)(=O)N(C)C)c2)cc1C 14541143 QLIRVWLBZXUONE-UHFFFAOYSA-N 488.635 3.595 0 50 JHAA O=C(NC[C@H]1COc2ccccc2O1)c1ccc(NC(=O)c2ccc(Br)o2)cc1 16286398 POZUWQSAPIFLEM-HNNXBMFYSA-N 457.280 3.864 0 50 JHAA CCOC(=O)N1CCN(C(=O)CN(c2ccc(C(C)C)cc2)S(=O)(=O)c2ccc(C)cc2)CC1 16294323 DWPBUOZGPHJHHN-UHFFFAOYSA-N 487.622 3.614 0 50 JHAA Cc1cc(=O)c(O)c([C@@H](CC(=O)N2CCc3c([nH]c4ccccc34)C2)c2ccc(C(=O)O)cc2)o1 217888596 HVMQDLFASONLLW-FQEVSTJZSA-N 472.497 3.940 0 50 JHAA biogenic COc1ccc2cc(-c3oc4cc(C)oc(=O)c4c3CC(=O)NCC(=O)N=c3cc[nH]cc3)ccc2c1 1857526666 RGIMRQYJMAQZSK-UHFFFAOYSA-N 497.507 3.638 0 50 JHAA COc1ccc(C(=O)N2CCCOc3cccc(c3)CC[C@@H]3CCCCN3CC2)cc1OCCN 1857705480 JGGABLFBZWHGST-DEOSSOPVSA-N 481.637 3.745 0 50 JHAA Cc1nc2nc(C)c(CCC(=O)Nc3cc(-c4ccccc4C)nn3Cc3ccccc3)c(=O)n2[nH]1 1875252520 FKNLAVJKLGHVNF-UHFFFAOYSA-N 481.560 3.826 0 50 JHAA CCOC(=O)[C@@H]1c2ccc(O)cc2CCN1C(=O)c1csc(=Nc2cc(F)cc(F)c2)[nH]1 2325861905 CIHPRWPNLMCSAD-IBGZPJMESA-N 459.474 3.595 0 50 JHAA CS(=O)(=O)N(CC(=O)Nc1cccc(C(F)(F)F)c1)c1cccc(Br)c1 786687 PMOJPDQHHYICCD-UHFFFAOYSA-N 451.264 3.873 0 50 JHAA COc1ccc(Cl)cc1N1C[C@@H](C(=O)Nc2ccc(I)cc2)CC1=O 1072251 IYPZXGSGMJBAFZ-NSHDSACASA-N 470.694 3.945 0 50 JHAA CCOC(=O)c1ccc(NC(=O)c2ccc(N(C)S(=O)(=O)c3ccc(OC)cc3)cc2)cc1 1110751 IYNTXOHYZGRNNK-UHFFFAOYSA-N 468.531 3.949 0 50 JHAA NC(=O)c1ccc(NC(=O)CSc2nnc(-c3ccncc3)n2-c2ccc(Cl)cc2)cc1 1132441 HQMOOCXTGHEACJ-UHFFFAOYSA-N 464.938 3.812 0 50 JHAA O=C(NC(=S)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)C12CC3CC(CC(C3)C1)C2 9046896 LTQJHHYUKOTBRR-UHFFFAOYSA-N 476.649 3.973 0 50 JHAA COCC(=O)Nc1cc(C(=O)N(C)Cc2ccc3nsnc3c2)c2c(c1)nc(C1CCC1)n2C 11782440 PVUUJYPMEOPPBQ-UHFFFAOYSA-N 478.578 3.703 0 50 JHAA COc1ccc(CN(C[C@@H]2CCCO2)C(=O)c2ccccc2OC)cc1OCC1(C)COC1 11910298 VGULOZOIKNJUAL-FQEVSTJZSA-N 455.551 3.941 0 50 JHAA Cc1ncc2c(c1CNC(=O)CSc1ncccn1)CCN(C(=O)Cc1cccc3ccccc13)C2 12156626 YYBZIRRCRNASKE-UHFFFAOYSA-N 497.624 3.869 0 50 JHAA CN(C)CCNC(=O)[C@@H]1C[C@H](COc2cccc(C(F)(F)F)c2)CN(Cc2ccccc2)C1 14532348 YZHYKEAAJWVLDF-LEWJYISDSA-N 463.544 3.900 0 50 JHAA Cc1ccc(-c2cc(C(=O)N3CCOc4ccccc4C3)cc(S(=O)(=O)N3CCOCC3)c2)s1 14534837 VXCVCRQKTYFSFT-UHFFFAOYSA-N 498.626 3.779 0 50 JHAA O=C(NC1CCN(Cc2ccccc2)CC1)c1cn(C2CCCC2)cc(C(=O)N2CCCCC2)c1=O 14878629 RBFMKGNSBPLXDH-UHFFFAOYSA-N 490.648 3.984 0 50 JHAA Cc1cc(C)cc(NC(=O)[C@@H]2CC23CCN(C(=O)Cn2nc(C)c4ccccc4c2=O)CC3)c1 15005588 SNXCTMMUMDPYBQ-QHCPKHFHSA-N 458.562 3.589 0 50 JHAA CC(C)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N1[C@H](C(=O)O)COC1(C)C 15722365 BUYLKVIICSUHDX-GOTSBHOMSA-N 480.561 3.988 0 50 JHAA O=C(O)CCN1C(=O)[C@@H]2[C@H](C1=O)[C@H]1C[C@@H]2[C@H]2[C@H]1Sc1c(sc(=O)n1-c1ccccc1)[C@H]2c1ccccc1 238950806 ZQDILCLXKJGWQQ-MGYFQLOVSA-N 532.643 3.847 0 50 JHAA CSc1nnnn1-c1cccc(NC(=O)c2cccc(NC(=O)[C@@H]3Cc4ccccc4O3)c2)c1 410264522 HFBMFXLTXMMKIG-NRFANRHFSA-N 472.530 3.579 0 50 JHAA Cn1ccnc1[C@H](NC(=O)c1cnc2sc(Cc3ccccc3)cn2c1=O)c1ccc(F)cc1 1875255516 NFCIVQLUCRRTGT-OAQYLSRUSA-N 473.533 3.739 0 50 JHAA O=C1CC[C@H](N2Cc3cc(NC(=O)N4CC[C@H](C(F)(F)F)c5ccccc54)ccc3C2=O)C(=O)N1 2325901496 IOGJBYYOSBIOMO-HKUYNNGSSA-N 486.450 3.536 0 50 JHAA COc1ccc(OC)c(NC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccc(F)cc2)c1 843070 DRRKTWYEMYXLSC-UHFFFAOYSA-N 458.511 3.985 0 50 JHAA O=C(NC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O)OCc1ccccc1 2583974 CDAHZCMBWKGJEC-HSZRJFAPSA-N 460.486 3.905 0 50 JHAA biogenic,in-vitro O=C(O)c1cccc(NC(=S)NC(=O)c2cc(I)ccc2Cl)c1 2999131 YVZSHWLRBUDLMC-UHFFFAOYSA-N 460.680 3.770 0 50 JHAA Cn1c(SCC(=O)Nc2nc3ccccc3s2)ncc(C(=O)Nc2ccc(F)cc2)c1=O 8601420 WGEOIFBLYCFRJS-UHFFFAOYSA-N 469.523 3.512 0 50 JHAA Cc1csc(CN2C(=O)c3cccc(N4CCC[C@@H](C(=O)N5CCC[C@H](C)C5)C4)c3C2=O)n1 12151653 CPOWLVUFAQJCGX-FUHWJXTLSA-N 466.607 3.723 0 50 JHAA COC(=O)c1cn([C@H]2C[C@@H](C(=O)Nc3cccc(SC)c3)N(Cc3cccc(Cl)c3)C2)nn1 12161497 MJSJKEBBOOJWPK-RXVVDRJESA-N 485.997 3.894 0 50 JHAA O=C1c2cccc(N3CCC[C@H](C(=O)N4CCC[C@H]4CO)C3)c2C(=O)N1C1CCCCCCC1 12191175 OZUCYTRMACHQSX-FPOVZHCZSA-N 467.610 3.595 0 50 JHAA COc1cc(CN2C[C@H](Sc3nc4ccccc4[nH]3)C[C@H]2C(=O)NC(C)C)cc2c1OCO2 12244307 KLGMHYZEXAPWNO-APWZRJJASA-N 468.579 3.560 0 50 JHAA COc1ccccc1[C@@H]([C@@H](O)C(=O)c1c[nH]c2ccccc12)N1CCN(c2ccccn2)CC1 15017760 JYXMDXDJCVFHGL-AHKZPQOWSA-N 456.546 3.679 0 50 JHAA COc1ccc(Cl)cc1N(CC(=O)NC[C@H](O)c1ccccc1)S(=O)(=O)c1ccc(C)cc1 22279076 YNSKQAACSQTYHD-QFIPXVFZSA-N 488.993 3.702 0 50 JHAA CC[C@@H](C(C)C)[C@H](O)[C@@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3COC(=O)[C@H]4C[C@H](O)[C@H](O)C[C@]4(C)[C@H]3CC[C@@]21C 72108980 HJIKODJJEORHMZ-DNVPGCTHSA-N 494.713 3.780 0 50 JHAA in-vitro CCOC(=O)N[C@H](C(=O)c1ccc(C)cc1)N(Cc1ccc(Cl)cc1)[C@H]1CCS(=O)(=O)C1 252548789 QLCLOQAMBKPECF-UNMCSNQZSA-N 478.998 3.593 0 50 JHAA 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CCOC(=O)C1=C(C)[C@H]2[C@@H]3C(=O)N(c4ccc(OCC)cc4)C(=O)[C@@H]3[C@@]1(C)[C@H]1C(=O)N(c3ccc(OCC)cc3)C(=O)[C@H]21 239159545 MHVMSWYLOIBQDP-JWQONMSDSA-N 586.641 3.925 0 50 JHAA CCc1cccc2c1NC(=O)[C@@]21[C@@H]2C(=O)N(c3cc(C)c(Cl)cc3OC)C(=O)[C@H]2[C@H]2CCCN21 245246438 LVJWWMCVUALAEJ-IDPPLZKOSA-N 479.964 3.651 0 50 JHAA O=C1N[C@H](CCC(=O)N2CCC(O)(c3cccc(C(F)(F)F)c3)CC2)C(O)=Nc2ccccc21 253394647 GKJWBJCFSCZXOB-LJQANCHMSA-N 475.467 3.696 0 50 JHAA CCS(=O)(=O)Nc1ccccc1-c1nc(CNC(=O)c2cc(-c3ccccc3F)n[nH]2)c(C)o1 11841129 GBYFJQCLBBRDTM-UHFFFAOYSA-N 483.525 3.871 0 50 JHAA O=C(c1cccc(F)c1)N1CC[C@H]2[C@H](CCCN2C(=O)[C@H]2CCCN(c3ccccn3)C2)C1 11868382 BOAOGXBPNMDWHQ-GIWBLDEGSA-N 450.558 3.590 0 50 JHAA Cc1cc(C)c(C(=O)N2CCC([C@@]3(CCC(C)C)NC(=O)N(Cc4ccccn4)C3=O)CC2)[nH]1 11912920 NMKFFQOHDZUTTC-AREMUKBSSA-N 465.598 3.806 0 50 JHAA COC(=O)c1c(NC(=O)[C@H]2CCCO2)c2cc(NC3CCOCC3)cnc2n1Cc1ccccc1 14534051 PTYMIOJQLGFYDZ-OAQYLSRUSA-N 478.549 3.580 0 50 JHAA 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Cc1ccc(N([C@H](C)C(=O)Nc2ccc(I)cc2)S(C)(=O)=O)cc1C 1049524 BVMOHLDWHUTXLR-CQSZACIVSA-N 472.348 3.701 0 50 JHAA COc1ccc(S(=O)(=O)CCc2nnc(NC(=O)c3ccc(Br)cc3)s2)cc1 1178448 QLRQHTNERQZCOR-UHFFFAOYSA-N 482.381 3.578 0 50 JHAA Cc1cccc(Cn2nc(C)cc2NC(=O)Cn2nc(C)c(I)c2C)c1 1431354 JOKHMUBYCBSVHX-UHFFFAOYSA-N 463.323 3.605 0 50 JHAA COC(=O)c1ccccc1NC(=O)CN(Cc1ccccc1)S(=O)(=O)c1cc(C)ccc1OC 2870357 HVTQETBWMWPUHT-UHFFFAOYSA-N 482.558 3.620 0 50 JHAA C[C@H]1CCc2sc3c(c2C1)c1ncnn1c(=O)n3CC(=O)c1ccc(Br)cc1 2886964 KNSYNTCNLBNGDR-NSHDSACASA-N 457.353 3.876 0 50 JHAA COc1cc(OC)c([C@H]2Oc3nc(SC)nnc3-c3ccccc3N2C(C)=O)cc1OC 6577841 CXCDTNFEMFAALJ-OAQYLSRUSA-N 454.508 3.730 0 50 JHAA Cc1ncc2c(c1CNC(=O)c1cccs1)CCN(C(=O)[C@@H]1CC(=O)OC13CCCCC3)C2 12122223 WNWINGYITNHANU-FQEVSTJZSA-N 467.591 3.532 0 50 JHAA CCOC(=O)[C@H]1CCCN(C(=O)c2cnn(-c3nccc(-c4cc(C)sc4C)n3)c2C)C1 12127122 PWTZYABLYCDCLW-KRWDZBQOSA-N 453.568 3.731 0 50 JHAA Nc1cc(=O)nc(SCC(=O)Nc2nc(-c3ccccc3)cs2)n1CCc1ccccc1 12376351 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467.566 3.583 0 50 JHAA CCCc1c(C(=O)N2CCN(c3ccc(F)cc3)CC2)c(=O)cc(C)n1Cc1ccc2c(c1)OCO2 14985427 QDSALMIXJCDVHG-UHFFFAOYSA-N 491.563 3.988 0 50 JHAA CNC(=O)c1cn(CCCc2ccccc2)cc(C(=O)N[C@H](C)c2ccc(Cl)cc2)c1=O 14988935 FHODLQJZQLGIDV-QGZVFWFLSA-N 451.954 3.985 0 50 JHAA CCCOc1c(OC)cccc1[C@H]1C(C(=O)OCC)=C(C)N=c2s/c(=C/c3cccs3)c(=O)n21 22298720 NTMNDTDZWKADQX-CURYZJDOSA-N 498.626 3.657 0 50 JHAA C[C@H]1CN(C(=O)c2ccc(CN/C=C3/C(=O)N(c4ccccn4)C(=O)c4ccccc43)cc2)C[C@@H](C)O1 920394108 GIKLXIWMBUINBI-RNOJPELNSA-N 496.567 3.649 0 50 JHAA CC[C@@H](C)n1cnc(S(=O)(=O)N2CCC(C(=O)Nc3ccccc3Br)CC2)c1 2325850576 BQIWCYYQXHMLMP-CQSZACIVSA-N 469.405 3.656 0 50 JHAA COC(=O)c1cc(S(=O)(=O)N[C@@H](c2cncc(Br)c2)C2CC2)sc1Cl 2325861885 BLCWAZDCELGQHC-CYBMUJFWSA-N 465.778 3.775 0 50 JHAA CCOc1c(OC)cc(Cl)cc1[C@H]1NC(=O)NC(C)=C1C(=O)Nc1ccccc1C(=O)OC 1127008 BZLJDPHAWNUKGN-LJQANCHMSA-N 473.913 3.801 0 50 JHAA CN(C)c1ccc(C2OCC3(CCC4(COC(c5ccc(N(C)C)cc5)OC4)C3=O)CO2)cc1 1215079 IKMDPIGLLOGBCI-UHFFFAOYSA-N 466.578 3.945 0 50 JHAA CCOc1cc(C(=O)Nc2cc(C(=O)OC)ccc2N2CCN(C)CC2)cc(OCC)c1OCC 9289098 FMKVALWPCDRLMW-UHFFFAOYSA-N 485.581 3.673 0 50 JHAA COc1ccc(C[C@]2(CCC(=O)N3CCC[C@@H](C(=O)Cc4ccccc4)C3)CCC(=O)N2)cc1OC 11787293 YCLPRWFERUFUHI-RNWIMVQKSA-N 492.616 3.726 0 50 JHAA CCOc1ccccc1N1CCN(C(=O)c2cn(CC(C)C)cc(C(=O)NCCC(C)C)c2=O)CC1 12035197 HIWVUSGFFIHJPY-UHFFFAOYSA-N 496.652 3.641 0 50 JHAA CC(C)Cn1nc(C(=O)NC2CCCC2)c2c1CCN(C(=O)c1cc(-c3ccccc3)n[nH]1)C2 14531236 FYZNGESETHYDFP-UHFFFAOYSA-N 460.582 3.800 0 50 JHAA O=C(NC1CCCCCCC1)c1cn(Cc2ccccn2)cc(C(=O)N2CCCCC2)c1=O 14984192 KLMAXXFYAMNGTO-UHFFFAOYSA-N 450.583 3.760 0 50 JHAA CC(=O)N[C@H](C(=O)NC[C@@H]1Cc2cc(-c3cccc(OC(F)(F)F)c3)ccc2O1)C(C)C 14987056 ICTSYGMVNVTPHL-FPOVZHCZSA-N 450.457 3.833 0 50 JHAA CCOC(=O)C1CCN(CN2C(=O)[C@@]3(S[C@@H](C)C(=O)N3c3ccc(F)cc3)c3ccccc32)CC1 15228604 UNLBRMAXOCJMAJ-QLXKLKPCSA-N 497.592 3.726 0 50 JHAA Cc1ccc(-n2nc3c(N4CCC(C(=O)NCCc5ccco5)CC4)nnc(C)c3c2C)cc1 15942912 KNRYYBKMXAHODT-UHFFFAOYSA-N 458.566 3.909 0 50 JHAA COc1cc2c(cc1OC)CC(=O)N(CCC(=O)Nc1cccc(OC(F)(F)F)c1)C=C2 252487960 IFVNTUXTVRGMJK-UHFFFAOYSA-N 450.413 3.987 0 50 JHAA O=C(NCCS(=O)(=O)c1ncc(C(F)(F)F)cc1Cl)c1cccc(C(F)(F)F)c1 263639633 BBSJHOYTVBQNDP-UHFFFAOYSA-N 460.783 3.976 0 50 JHAA C[C@H](NC(=O)c1ccccc1NC(=O)c1ccccc1N(C)S(C)(=O)=O)c1ccccc1 682121 IOFFHYXXICEZMT-KRWDZBQOSA-N 451.548 3.826 0 50 JHAA Cn1c(=O)c2c(nc(OC(c3ccccc3)c3ccccc3)n2Cc2ccccc2F)n(C)c1=O 1070706 MUWRIHOMFRKCEB-UHFFFAOYSA-N 470.504 3.790 0 50 JHAA O=C(CN(CCc1ccccc1)S(=O)(=O)c1cc(Cl)ccc1Cl)NCc1cccnc1 1161100 BNNPTKXMBRRJKM-UHFFFAOYSA-N 478.401 3.938 0 50 JHAA COC(=O)c1cc(NC(=O)CN(c2cccc(OC)c2)S(=O)(=O)c2ccccc2)ccc1Cl 2857159 OOWFUNUMAYJALI-UHFFFAOYSA-N 488.949 3.969 0 50 JHAA COc1ccc(S(=O)(=O)N2N=C(c3cccc(NS(C)(=O)=O)c3)C[C@@H]2c2ccccc2)cc1 9380968 SKOQMNHDRPGXAQ-HSZRJFAPSA-N 485.587 3.607 0 50 JHAA COc1cccc(-n2cc(CN3C(=O)CC[C@@H]3CCNCc3cc4c(cc3Cl)OCO4)cn2)c1 11871664 PXHNWJHNTCRRGA-LJQANCHMSA-N 482.968 3.934 0 50 JHAA COCCN1C(=O)C[C@@](CC(=O)N2CCC[C@@H](c3ccccc3)CC2)(c2cccc(OC)c2)C1=O 12131103 GEVNXBGAOBLFSF-DFHRPNOPSA-N 478.589 3.525 0 50 JHAA O=C(c1cc2nccc(-c3ccc4ccccc4c3)n2n1)N1CCN(C(=O)c2ccco2)CC1 13644523 OQSPNGYDOCHVLU-UHFFFAOYSA-N 451.486 3.741 0 50 JHAA COCCn1c(C(=O)OC)c(NC(=O)CC(C)C)c2cc(N[C@H](C)CCn3cccn3)cnc21 14531048 QWYBWOAKHMEKJF-QGZVFWFLSA-N 470.574 3.541 0 50 JHAA COc1cccc(CO[C@@H]2CN(Cc3ccccn3)C(=O)CN(C(=O)c3ccc4cc[nH]c4c3)C2)c1 14536132 KXDMNTWPUSZWAI-RUZDIDTESA-N 484.556 3.642 0 50 JHAA COc1cccc(CN2C(=O)N(CCC(C)C)C3(CCN(Cc4ccccn4)CC3)C2=O)c1 14740702 CHJJXMKMXJYKHD-UHFFFAOYSA-N 450.583 3.935 0 50 JHAA COC(=O)c1c(S(=O)(=O)Nc2ccc(F)c(F)c2)sc2c1CCN(C(=O)C1CCCC1)C2 15072556 STRBRMPFAFPODS-UHFFFAOYSA-N 484.546 3.689 0 50 JHAA C[C@@H]1CCc2c(sc(NC(=O)CN3CCN(Cc4cccc5ccccc45)CC3)c2C(N)=O)C1 20568842 FWJBLGOCKSKIIN-GOSISDBHSA-N 476.646 3.881 0 50 JHAA COc1cccc(-c2cc(C(=O)NC[C@H]3C[C@H]4C=C[C@H]3C43CC3)cc(-n3cnnn3)c2)c1OC 104317650 BZMOOUUJSHMIOD-WOIUINJBSA-N 457.534 3.679 0 50 JHAA COc1ccc(N2C(=O)[C@@H]3ON([C@@H]4SC(=S)N(C)C4(C)C)[C@@H](c4ccccc4)[C@H]3C2=O)cc1 239433371 XOYSPRJATMPPTQ-VQQMMKBISA-N 483.615 3.610 0 50 JHAA COc1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@H](c4cc(OC)c(OC)cc4OC)[C@H]3C2=O)cc1 245311333 NRTFNFICVDMJJL-UBFVSLLYSA-N 490.512 3.772 0 50 JHAA C[C@@H]1[C@H](NC(=O)c2cc(S(=O)(=O)Nc3cccc(F)c3)ccc2F)CC(=O)N1Cc1ccccc1 1875279415 BRNPMBQVWUNSOT-WAIKUNEKSA-N 499.539 3.685 0 50 JHAA O=C(N[C@@H]1CCCc2cn(C3CCCC3)nc21)C(=O)N[C@@H]1CCCc2cn(C3CCCC3)nc21 2325816864 HLUGGGFKPMDNCJ-FGZHOGPDSA-N 464.614 3.997 0 50 JHAA Clc1ccc2c(c1)C(N1CCN(Cc3nc(-c4nc[nH]n4)no3)CC1)=Nc1ccccc1O2 2325901672 SLYUIKLVPUXVAE-UHFFFAOYSA-N 462.901 3.510 0 50 JHAA COc1ccc(-n2c3c(c(=O)[nH]c2=O)C(C(F)(F)F)(C(F)(F)F)N=C(CC(C)C)N3)cc1 8682841 BMUXUMXLIIOZMM-UHFFFAOYSA-N 464.366 3.724 0 50 JHAA O=C([C@@H]1Cc2ccccc2O1)N1CCOc2ccc(CN3CCN(c4ccccc4)CC3)cc2C1 12164769 QMUXEMBJPIXPMD-NDEPHWFRSA-N 469.585 3.734 0 50 JHAA COCc1c(C(=O)NCc2cn3ccccc3n2)c(=O)cc(C)n1CCc1ccccc1Cl 12241422 ZWXAKXURVGHKAI-UHFFFAOYSA-N 464.953 3.777 0 50 JHAA CCc1nc2cc(N)cc(C(=O)NC[C@@H](c3ccc(F)cc3)N3CCCC3)c2n1CCCOC 12246171 NJCICYMQHGQECV-QHCPKHFHSA-N 467.589 3.923 0 50 JHAA O=C1CC[C@](CCC(=O)N2CCN(Cc3cccc(F)c3)C(=O)C2)(Cc2cccc3ccccc23)N1 14998635 AJRMPYOCQBTJJH-LJAQVGFWSA-N 487.575 3.821 0 50 JHAA CCOc1cccc(CNC(=O)c2ccc(Cn3ccn4nc5c(c4c3=O)CCCC5)cc2)c1 169775247 DSRMOSVEARXGCC-UHFFFAOYSA-N 456.546 3.752 0 50 JHAA O=C(CN1C(=O)[C@@H]2[C@H]3C[C@H](c4ccccc4)[C@@H](C3)[C@H]2C1=O)OCC(=O)c1ccc(Br)cc1 239439246 ZQIUMJLZKOEGSC-GXRBAXLWSA-N 496.357 3.600 0 50 JHAA CC(C)C[C@H](C(=O)Nc1nc(CN2CCC(C)CC2)cs1)N1C(=O)[C@@H]2CC=CC[C@H]2C1=O 248265983 OELDJCGYYNBXMI-VAMGGRTRSA-N 458.628 3.679 0 50 JHAA O=C(NC1CCN(Cc2ccccc2)CC1)C1CCN(c2nccn3nc4c(c23)CCCC4)CC1 263619346 YGSAAKWHBOYAKD-UHFFFAOYSA-N 472.637 3.605 0 50 JHAA CN(Cc1nc2ccc(C(F)(F)F)cc2[nH]1)S(=O)(=O)c1ccc2c(c1)CCCC(=O)N2 1309774149 QABHHSDYZGMLJD-UHFFFAOYSA-N 452.458 3.677 0 50 JHAA COc1cccc(NC(=O)CSc2ccccc2C(=O)N[C@@H]2CCC[C@H]3CN(C(C)=O)C[C@H]32)c1 1875325631 QZMZNAYLEAKCSG-CDNPAEQRSA-N 481.618 3.803 0 50 JHAA Cc1cnc2nc(NC(=O)[C@@H](CCS(C)(=O)=O)Cc3cccc(Br)c3)sc2c1 1875354172 BYGDGTYLMSOWIU-AWEZNQCLSA-N 482.425 3.994 0 50 JHAA COc1cc([C@H]2NC(=O)N(C)C(C)=C2C(=O)OCc2ccccc2)cc(Br)c1O 831856 FVYOXCKERZQTJN-GOSISDBHSA-N 461.312 3.877 0 50 JHAA Cc1ccc(S(=O)(=O)CCc2nnc(NC(=O)c3ccc(Br)cc3)s2)cc1 866157 NEFOYRTTZSHBJB-UHFFFAOYSA-N 466.382 3.878 0 50 JHAA COc1cc([C@H]2NC(=O)NC(C)=C2C(=O)Nc2ccc(Br)cc2)cc(OC)c1OC 1194807 SKMZKUBYEORATO-GOSISDBHSA-N 476.327 3.742 0 50 JHAA CC(=O)c1ccc(F)c(-c2cc(C)cc3c2O[C@@H](CNC(=O)C2CCN(C(C)=O)CC2)C3)c1 12127074 DGPZJYOWEJYJFB-OAQYLSRUSA-N 452.526 3.682 0 50 JHAA CCNC(=O)C[C@H]1C(=O)N(c2ccc(F)cc2)C(=S)N1CCN1CCC(Cc2ccccc2)CC1 13879924 KDHFOQDIKSDQMN-DEOSSOPVSA-N 496.652 3.609 0 50 JHAA O=C(CCCc1cccs1)N1CC(=O)N(Cc2ccccc2)C[C@@H](OCc2ccccn2)C1 14533397 HZQWNFTZPTWQRV-HSZRJFAPSA-N 463.603 3.922 0 50 JHAA Cn1nc(C(=O)N2CCc3ccccc3C2)c2c1CC[C@H](NCc1cc(-c3ccccc3)on1)C2 14741314 FLIFYBRNNFHMBL-QFIPXVFZSA-N 467.573 3.921 0 50 JHAA COc1cccc(C(=O)N(Cc2cc3ccc(OC)cc3nc2N2CCOCC2)C[C@H]2CCCO2)c1 14998486 GHXJFKWDEPLURX-RUZDIDTESA-N 491.588 3.910 0 50 JHAA Cc1ccc(-c2ccnc(-n3ncc(C(=O)N4CCN([C@@H]5CCc6ccccc6C5)CC4)c3C)n2)o1 15007803 GSKGRUSNUHBMSO-HSZRJFAPSA-N 482.588 3.854 0 50 JHAA O=C(CN1N=N[C@H]2C(=O)N(c3ccc(Cl)cc3Cl)C(=O)[C@@H]21)Nc1ccc(Br)cc1 18162350 YAWWLNOZRJCGST-HZPDHXFCSA-N 497.136 3.688 0 50 JHAA Cc1ccccc1-c1nc(S(=O)(=O)c2ccc(Cl)cc2)c(NCCN2CCOCC2)o1 20418569 IPBRVYOVATUEHJ-UHFFFAOYSA-N 461.971 3.880 0 50 JHAA Cc1cccc(N2C[C@H](C(=O)Oc3cccc(N4C(=O)[C@@H]5[C@H]6C=C[C@@H]([C@@H]7C[C@H]67)[C@H]5C4=O)c3)CC2=O)c1 239025586 BVACNIVVTQYJHI-VEXUQQMDSA-N 482.536 3.511 0 50 JHAA Cn1ncc2c(O)nc(CN3CCCCN4CCCC[C@@H]4CCc4cccc(c4)OCC3)nc21 1857696973 HEKTYCVIKHYZNG-OAQYLSRUSA-N 464.614 3.531 0 50 JHAA Cc1cc(Br)cc(C)c1OCC(=O)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1 955056 HCBHPBMOOSVXMK-UHFFFAOYSA-N 491.367 3.674 0 50 JHAA O=S(=O)(Nc1cccnc1)c1ccc(-c2ccc(S(=O)(=O)Nc3cccnc3)cc2)cc1 1136591 QBVMMMZLNUOXAO-UHFFFAOYSA-N 466.544 3.745 0 50 JHAA CC(=O)Oc1cc(OC(C)=O)cc(N2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@@H]3C2=O)c1 1139461 CGQLMODIELVUCP-HDLCADABSA-N 467.477 3.934 0 50 JHAA COc1ccc(NC(=O)CN(c2cc(C(F)(F)F)ccc2Cl)S(C)(=O)=O)c(OC)c1 1151271 XSIXESOCHCAGHV-UHFFFAOYSA-N 466.865 3.781 0 50 JHAA Cc1cc(C)c(S(=O)(=O)N2CCCCC2)cc1N(C)S(=O)(=O)c1ccc(Cl)cc1 4165536 JDPCFACGVBISGE-UHFFFAOYSA-N 457.017 3.957 0 50 JHAA FC(F)(F)COc1nc(N2CCCCC2)nc(N2CCN(C34CC5CC(CC(C5)C3)C4)CC2)n1 8989690 DAWRDXTUUUIJPG-UHFFFAOYSA-N 480.579 3.894 0 50 JHAA O=C(CCC1CCN(C(=O)Cc2ccccc2F)CC1)N[C@@H]1CCN(Cc2ccccc2)C1 11879952 SVEDSWRJFBAVQJ-XMMPIXPASA-N 451.586 3.778 0 50 JHAA COC(=O)c1c(S(=O)(=O)N2CCCCC2)sc2c1CCN(C(=O)c1ccccc1Cl)C2 12056874 HOKMZKMBWMNZGP-UHFFFAOYSA-N 483.011 3.561 0 50 JHAA CN(Cc1ccc(OC[C@H]2CCCN(C(=O)c3[nH]nc4c3CCCC4)C2)cc1)Cc1ccon1 12151222 SPSFYUYRFPGGSZ-FQEVSTJZSA-N 463.582 3.840 0 50 JHAA COc1ccc(CCN2C(=O)N(C(C)C)C(=O)C23CCN(Cc2nc4ccccc4n2C)CC3)cc1 14754192 QGSRTURPWPCWSZ-UHFFFAOYSA-N 489.620 3.832 0 50 JHAA COCCNc1nc(Oc2cccc3[nH]c(=O)c(N)nc23)cc(-c2ccc(C(F)(F)F)cc2)n1 40953512 TUMYQRZCVIQKOQ-UHFFFAOYSA-N 472.427 3.832 0 50 JHAA in-vitro COc1cccc(C(=O)N2CC[C@H]3[C@@H](CCCN3C(=O)c3cn4cc(Cl)ccc4n3)C2)c1 43619541 WHJDWTVXSRAYNA-UWJYYQICSA-N 452.942 3.763 0 50 JHAA CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1cc(C(=O)c2ccc(F)cc2)ccn1)C1CCCCC1 143617494 UGFVRQRAWJKTLV-WDNCENIBSA-N 494.611 3.788 0 50 JHAA O=C(NCc1ccco1)C1CCN(C(=O)c2ncn3c2CO[C@H](c2ccc(Cl)cc2)C3)CC1 169758656 HSNQQJDFFBAAAI-NRFANRHFSA-N 468.941 3.570 0 50 JHAA O=C(CCN1C(=O)[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@H]34)[C@H]2C1=O)OCC(=O)c1ccc(-c2ccccc2)cc1 239287426 CTNAAOQXKLYFPS-SMUBTKMISA-N 455.510 3.523 0 50 JHAA C[C@@H]1CCCC[C@@H]1NC(=O)NC(=O)CSc1nnc(-c2ccc(F)cc2)n1C[C@H]1CCCO1 252444143 CRFFHMKBGAHLBI-LZQZEXGQSA-N 475.590 3.760 0 50 JHAA CC1=C[C@@H]2[C@@H]3C(=O)N(C[C@@H]4CCCO4)C(=O)[C@H]3[C@H](C(=O)c3ccc(Cl)cc3)N2c2ccccc21 253387454 FFZPMNKNCANKIU-GPDNFFQDSA-N 476.960 3.977 0 50 JHAA COCCCN(C[C@H]1CCCN2CCCC[C@@H]12)C(=O)CCCc1nc(O)c2ccccc2n1 409413631 DBCIGBARQCZUPZ-OFNKIYASSA-N 454.615 3.788 0 50 JHAA biogenic O=C1N2Cc3cn(nn3)CCCOc3cccc(c3)[C@@H]3N(Cc4ccccn4)CC[C@]13c1ccccc12 952868209 FJULJUPCBMMHBW-LMSSTIIKSA-N 492.583 3.887 0 50 JHAA COC(=O)[C@H]1CCC[C@H]1NC(=O)c1ccccc1Cn1cc(-c2cccc(SC)c2)nn1 1875336838 NWHWQGAEKLYZIK-LEWJYISDSA-N 450.564 3.787 0 50 JHAA CN(C)C[C@@H](C(=O)N1CCCC[C@H](Cn2cc(-c3cccc(F)c3C(=O)O)nn2)C1)c1ccccc1 1875355572 MZQQCPMVJLEBQE-SIKLNZKXSA-N 493.583 3.757 0 50 JHAA O=C1N[C@@H](Cc2c[nH]c3ccc(Br)cc23)C(=O)N1c1ccc(Cn2ccnc2)cc1 2325872720 KVDCAVVHSVPSBM-FQEVSTJZSA-N 464.323 3.843 0 50 JHAA COc1ccc(Cc2nc(=O)c3c(C)nc([C@@H](CCCc4ccccc4)[C@@H](C)O)n3[nH]2)cc1OC 596596 MYTWFJKBZGMYCS-NQIIRXRSSA-N 476.577 3.821 0 50 JHAA in-vivo O=C(c1ccc(I)cc1)N1N=C(c2ccccc2)C[C@]1(O)C(F)(F)F 1211890 RVELXLQHEAILOV-INIZCTEOSA-N 460.193 3.792 0 50 JHAA CC(=O)Nc1ccc(S(=O)(=O)NCC2CCC(C(=O)NCCC3=CCCCC3)CC2)cc1 8680517 RERJFIWUSXASHD-UHFFFAOYSA-N 461.628 3.736 0 50 JHAA COc1ccccc1[C@H]1CN(CCNC(=O)c2ccc(N3CCOCC3)cc2)Cc2ccccc2O1 11786206 BEIPSMWFSRGCHX-MUUNZHRXSA-N 487.600 3.898 0 50 JHAA COCCO[C@H]1[C@H](NC(=O)C(C)C)c2ccccc2C12CCN(C(=O)c1cc(CC(C)C)on1)CC2 11868268 RRPNAKREEMSLLN-RPBOFIJWSA-N 497.636 3.906 0 50 JHAA COCCO[C@H]1[C@H](NC(=O)C(C)C)c2ccccc2C12CCN(C(=O)c1ccsc1)CC2 11909017 XMLFPTFJZPNBBZ-YADHBBJMSA-N 456.608 3.781 0 50 JHAA COC(=O)c1c(S(=O)(=O)Nc2cccc(C)c2)sc2c1CCN(C(=O)CCC(F)(F)F)C2 11909778 LDKKLRUTVKFQKE-UHFFFAOYSA-N 490.525 3.871 0 50 JHAA Cc1cc2c(C)nc(N3CCC(N4CCCN(C(=O)c5ccco5)CC4)CC3)nc2cc1F 12039240 AHNBQEKUNGAPQT-UHFFFAOYSA-N 451.546 3.796 0 50 JHAA COc1ccc(C(=O)NCCc2nnc3n2CCN(Cc2ccccc2-c2ccco2)CC3)cc1 12218710 PYMSFWQYCKECNM-UHFFFAOYSA-N 471.561 3.578 0 50 JHAA Cc1ccc(C(=O)NC(=O)OCCN2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)cc1 12447616 ZXZQIOUBMKFKTA-UHFFFAOYSA-N 470.879 3.751 0 50 JHAA Cc1nc(CNc2cc(C(=O)Nc3cccc(F)c3)cc(S(=O)(=O)NC(C)(C)C)c2)c[nH]1 14543064 UDKISJHOMDUHQC-UHFFFAOYSA-N 459.547 3.798 0 50 JHAA Cn1nc(C(=O)NCc2cccs2)c2c1CC[C@H](N1CCOc3ccc(Cl)cc3C1)C2 14754457 OVOZTYSARRFHRI-KRWDZBQOSA-N 456.999 3.817 0 50 JHAA Cc1cc(=O)c(C(=O)NC[C@H]2C[C@@H]3C=C[C@H]2C3)c(CC2CCCC2)n1CCCN1CCCC1=O 14961559 VGIJJMNKKREEOD-XPWALMASSA-N 465.638 3.844 0 50 JHAA O=C1CC[C@](CCC(=O)N2CCC[C@@H](C(=O)c3ccccc3)C2)(Cc2ccc3c(c2)OCO3)N1 14984410 HJEAIIRSJCPYTA-ZBLYBZFDSA-N 462.546 3.508 0 50 JHAA CCOC(=O)C1CCN(C2CCN([C@H]3CCC(=O)N(Cc4cccc(Cl)c4)CC3)CC2)CC1 14997353 CNXLOMLAGSCTAA-QHCPKHFHSA-N 476.061 3.961 0 50 JHAA CCc1c(C(=O)N2CCN([C@@H]3CCc4ccccc4C3)CC2)c(=O)cc(C)n1CCN1CCCCC1 20910785 BJFLAAKWXRBBRY-AREMUKBSSA-N 490.692 3.520 0 50 JHAA O=C(OC[C@H]1O[C@H](OC(=O)c2ccccc2)[C@@H](F)[C@@H]1OC(=O)c1ccccc1)c1ccccc1 22009816 JOAHVPNLVYCSAN-UXGLMHHASA-N 464.445 3.989 0 50 JHAA in-vitro COc1ccc(Cl)cc1NC(=O)[C@H](Cc1ccccc1)N1C(=O)[C@H]2[C@H]3C=C[C@H]([C@H]2C1=O)[C@@H]1C[C@@H]31 239046971 GAPYKQIMVZAMDX-OEXHBKKASA-N 476.960 3.952 0 50 JHAA COC(=O)C[C@@H](c1ccccc1OCCc1ccc(OC)cc1)c1c(O)ncc(C(=O)OC)c1O 253623866 RMRXJHUKMQQUJS-IBGZPJMESA-N 481.501 3.605 0 50 JHAA biogenic Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc3c(c2)OCO3)Cc2ccccc2F)cc1 638305 BSFLZGKHSQXUEQ-UHFFFAOYSA-N 456.495 3.692 0 50 JHAA COc1ccc(OC)c(NC(=O)CN(Cc2ccc(C)cc2)S(=O)(=O)c2ccccc2)c1 683445 YGISWGSHWQNYPH-UHFFFAOYSA-N 454.548 3.842 0 50 JHAA CCCS(=O)(=O)c1c(S(=O)(=O)CCC)c2ccccn2c1C(=O)c1ccc(OC)cc1 706032 INLLPLRZNWQTAE-UHFFFAOYSA-N 463.577 3.546 0 50 JHAA COc1ccc(Cl)cc1NC(=O)C1CCN(C(=O)c2cc(OC)c(OC)c(OC)c2)CC1 783949 NDDDKIXJGYJQLC-UHFFFAOYSA-N 462.930 3.865 0 50 JHAA CSc1nnc2c(n1)O[C@@H](c1ccc(I)o1)N(C(C)=O)c1ccccc1-2 1169087 HPZOPGYOONAXLP-INIZCTEOSA-N 480.287 3.902 0 50 JHAA COc1ccc(C(=O)N[C@H](NC(=S)Nc2ccc(C(=O)O)cc2)C(Cl)(Cl)Cl)cc1 1452581 DVDVPVMUMHQOJL-MRXNPFEDSA-N 476.769 3.806 0 50 JHAA O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)/C(=C/c1ccccc1)NC(=O)c1ccco1 2841261 RKDVLIPUSKTLDE-CYVLTUHYSA-N 494.554 3.947 0 50 JHAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCC)c(OC)c3)c(=O)n2[C@@H]1c1ccc(C)cc1 2914215 KIBSYPOKAKSVNN-DLBLZJNESA-N 492.597 3.514 0 50 JHAA CCCCN(Cc1ccccc1)C(=O)c1cn(CCC(C)C)cc(C(=O)NCCOC)c1=O 11870400 UYWGPERHJQTGBF-UHFFFAOYSA-N 455.599 3.713 0 50 JHAA O=C(C[C@@]1(c2cccc(F)c2)CC(=O)N(Cc2cccnc2)C1=O)N1CC[C@H](c2ccc(F)cc2)C1 12152399 HCMMIDGMLHIRGH-KMRXNPHXSA-N 489.522 3.963 0 50 JHAA CN(Cc1cscn1)C(=O)c1nn(CC2CC2)c2c1CN(C(=O)c1c(F)ccc(F)c1F)CC2 14533478 VYSSHTRRSJUEDS-UHFFFAOYSA-N 489.523 3.638 0 50 JHAA COc1ccc(CCN2C(=O)N(CC(C)C)C(=O)C23CCN(Cc2ccccn2)CC3)cc1 14537216 SSJVSIWKMVVLOW-UHFFFAOYSA-N 450.583 3.588 0 50 JHAA O=C1NC(=O)/C(=C/c2ccc(OC(=O)c3ccccc3I)cc2)S1 16449419 HRZHCXIBSVJJKI-ZROIWOOFSA-N 451.241 3.834 0 50 JHAA O=C(Nc1ccccc1C(=O)NCc1cccnc1)c1ccccc1I 16475252 BUOFCFCAEKTYHI-UHFFFAOYSA-N 457.271 3.869 0 50 JHAA Cc1ccc(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)N[C@@H](C)c2ccc(-c3ccccc3)cc2)cc1 1875337426 UKCWIDBBTCZCDE-QXWFJRNPSA-N 464.587 3.663 0 50 JHAA CCOC(=O)c1cc(N2CC[C@H](NC(=O)CC3C4CC5CC(C4)CC3C5)[C@H](C)C2)nc(C)n1 1875338091 NMEQYGQGDDZYJQ-WHCOBINOSA-N 454.615 3.755 0 50 JHAA O=C1COC[C@H](C[C@@H]2CN(CC(=O)N3c4ccccc4CCc4ccccc43)c3ccccc32)N1 1875347840 XTWOHOJPSOUYQW-PKTZIBPZSA-N 467.569 3.959 0 50 JHAA Cc1cccc([C@@H](O)CN(Cc2ccccc2)C(=O)N[C@@H]2CCCN(c3cc(C)nn3C)C2)c1 2325830014 XRNMQUISUYQMIM-RPBOFIJWSA-N 461.610 3.951 0 50 JHAA O=C1CC[C@H](N2Cc3cc(NC(=O)N4CCc5ccccc5[C@@H]4c4ccccc4)ccc3C2=O)C(=O)N1 2325896575 AFOKTYSRNVMXSP-AHWVRZQESA-N 494.551 3.627 0 50 JHAA COC(=O)c1ccccc1NC(=S)NC(=O)c1cc(I)ccc1Cl 1183473 NLPWPYDCHCRSSP-UHFFFAOYSA-N 474.707 3.858 0 50 JHAA COC(=O)c1cc(=O)n(Cc2ccc3c(c2)OCO3)/c(=N/c2cccc(C(F)(F)F)c2)s1 1425556 WCYYRSIYVPTZFJ-QQTULTPQSA-N 464.421 3.725 0 50 JHAA Cc1cc(C)c(S(=O)(=O)N2CCCN(S(=O)(=O)c3c(C)cc(C)cc3C)CC2)c(C)c1 2470657 IIUVMBPDUMDLEU-UHFFFAOYSA-N 464.653 3.622 0 50 JHAA CCn1c(SCC(=O)Nc2cc(C)ccc2OC)nnc1[C@H](C)NC(=O)Cc1ccc(OC)cc1 9262826 SVKCUIITGYRFIV-KRWDZBQOSA-N 497.621 3.774 0 50 JHAA COCCCN1C(=O)C[C@](CC(=O)N2CC[C@H](c3ccc(F)cc3)C2)(c2ccccc2Cl)C1=O 11788659 MRKKEFBMRYFDOA-AFMDSPMNSA-N 486.971 3.919 0 50 JHAA C[C@@H](CNS(=O)(=O)c1ccc(F)c(F)c1)Oc1cccc(CN(C)Cc2ccoc2)c1 11980995 CBDATMOMFLVPHW-INIZCTEOSA-N 450.507 3.936 0 50 JHAA CN(Cc1nccn1C)[C@H]1CCc2c(sc3ncn(Cc4ccccc4Cl)c(=O)c23)C1 12241579 JGSNTBLNUJMZLN-INIZCTEOSA-N 453.999 3.883 0 50 JHAA CCCCN(C)C(=O)c1cn(CCc2ccccn2)cc(C(=O)NCc2ccc(C)cc2)c1=O 12726871 LVUPYIKTJTUJEF-UHFFFAOYSA-N 460.578 3.597 0 50 JHAA O=C(NC[C@@H]1COCCO1)c1cc2cc(C3(O)CCN(Cc4ccc(Cl)cc4)CC3)ccc2o1 14971117 DJZJUGDWCQRHLG-JOCHJYFZSA-N 484.980 3.715 0 50 JHAA COc1cccc(-n2c(CNC(=O)c3n[nH]c4c3CCC4)nnc2SCCc2ccccc2)c1 15008034 HWOGUUGAOJZDNP-UHFFFAOYSA-N 474.590 3.753 0 50 JHAA COc1cc([C@@H](CC(=O)NCCc2c[nH]c3ccccc23)c2c(O)cc(C)oc2=O)cc2c1OCO2 253471327 PPBIIDWHESATCD-LJQANCHMSA-N 490.512 3.753 0 50 JHAA COc1ccc(C(=O)NCCc2nnc(SC[C@@H]3CCCO3)n2-c2ccccc2F)cc1 299792492 FQDXCIUFUZUXIG-SFHVURJKSA-N 456.543 3.659 0 50 JHAA COc1ccc(-c2nc(-c3ccc(N4CCC(O)CC4)cc3)nn2CC(C)(C)CO)cc1C 1875347904 VVAMEDMOCHCINU-UHFFFAOYSA-N 450.583 3.909 0 50 JHAA O=C(NN1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C1=O)c1cccc(Br)c1 840292 PGCFICJPZHCOPY-UJKMTWAASA-N 473.326 3.986 0 50 JHAA COc1ccccc1CNC(=O)CCC(=O)Nc1nc(-c2cc3ccccc3oc2=O)cs1 1129795 GVVRYPKSLDJFAW-UHFFFAOYSA-N 463.515 3.960 0 50 JHAA CCOC(=O)c1ccc(NC(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccccc2)cc1 1182750 WAGZWODOLPBIOG-UHFFFAOYSA-N 452.532 3.693 0 50 JHAA COc1ccc2c(c1)c1c(c(=O)n(-c3ccc(OC)c(OC)c3)c(=O)n1Cc1ccc(F)cc1)n2C 8592074 PAVWEUKHMVLXEQ-UHFFFAOYSA-N 489.503 3.857 0 50 JHAA CCn1c(-c2cccc(OC)c2)nc2cc(NC(C)=O)cc(C(=O)NCCn3nc(C)cc3C)c21 11789823 CPFJNAAYBRNHTB-UHFFFAOYSA-N 474.565 3.934 0 50 JHAA Cc1ccc(CN(C)C(=O)C[C@]2(c3ccccc3)CC(=O)N(CCCOc3cccnc3)C2=O)cc1 11841093 UUESJGOKHAGZAK-GDLZYMKVSA-N 485.584 3.905 0 50 JHAA O=C(Nc1cnn(-c2ccc(C(=O)N3CCC[C@@H](OCc4ccccn4)C3)cc2)c1)c1ccoc1 11973720 NDIYPOUZRYMQPY-XMMPIXPASA-N 471.517 3.934 0 50 JHAA COc1ccc(C(=O)Nc2nc3c(s2)C(=O)C[C@@H](C(=O)NCc2cccc(F)c2F)C3)cc1 12098774 OCPHZMZMWKQMCK-AWEZNQCLSA-N 471.485 3.744 0 50 JHAA CN(Cc1ccc(F)cc1)C(=O)C[C@@]1(c2cccc(F)c2)CC(=O)N(Cc2cccnc2)C1=O 12149390 TZMWYHYNIVENGH-SANMLTNESA-N 463.484 3.605 0 50 JHAA COc1ccc(OC)c(-c2ccnc(-n3ncc(C(=O)N[C@H](C)CCCC(C)(C)O)c3C)n2)c1 12185134 CMQXVXSYEASSIE-MRXNPFEDSA-N 467.570 3.714 0 50 JHAA COC(=O)c1c(S(=O)(=O)Nc2cccc(F)c2)sc2c1CCN(C(=O)c1cccc(C)c1)C2 12197330 MQZBEMYWZYFFGW-UHFFFAOYSA-N 488.562 3.982 0 50 JHAA COc1ccc(CCNC(=O)[C@H](C)Oc2ccccc2C(=O)NCCOc2ccccc2)cc1OC 12380683 AGVGLGBNYIHBFH-FQEVSTJZSA-N 492.572 3.639 0 50 JHAA CCOc1nc(NC(=O)NS(=O)(=O)Oc2ccc(Cl)cc2Cl)nc(-c2ccccc2)n1 12412538 FPUWGUGVMUXKON-UHFFFAOYSA-N 484.321 3.689 0 50 JHAA CCn1nc(C)c(CNC(=O)c2cc(NC(=O)C3CCCCC3)cc3ncn(CCOC)c23)c1C 12456966 DZKZEBMZQINNKV-UHFFFAOYSA-N 480.613 3.965 0 50 JHAA COC(=O)c1ccccc1-c1cc(C)cc2c1O[C@H](CNC(=O)Cc1cn3ccsc3n1)C2 14990189 YULWBAJMNSXIOS-SFHVURJKSA-N 461.543 3.820 0 50 JHAA CCCOc1ccc(N2C(=O)C[C@H](N(CCc3ccc(OC)c(OC)c3)C(=O)CC)C2=O)cc1 18143906 XGVNMAWIMPKWPI-NRFANRHFSA-N 468.550 3.606 0 50 JHAA COc1ccc(C)cc1N(CC(=O)N1CCN(Cc2ccccc2)CC1)S(=O)(=O)c1ccccc1 19925575 CKKMVEVQFLVPHD-UHFFFAOYSA-N 493.629 3.543 0 50 JHAA COC(=O)c1ccc(CN2CC[C@H](N3CCN([C@@H]4CCc5ccccc5C4)CC3)CCC2=O)cc1 19938884 TVZFFLROFCOLCE-KAYWLYCHSA-N 475.633 3.529 0 50 JHAA COc1ccc(C2=NC(C(F)(F)F)(C(F)(F)F)c3c(n(-c4ccccc4)c(=O)[nH]c3=O)N2)cc1 20406686 AJAMRQPZIQDIBW-UHFFFAOYSA-N 484.356 3.727 0 50 JHAA Cc1cc(=O)c(C2=Nc3c(C(=O)Nc4ccccc4)cnn3[C@@H](c3ccc(O)cc3)C2)c(O)o1 198414721 LOJJOKUWKKQPED-HXUWFJFHSA-N 456.458 3.922 0 50 JHAA O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1c1ccc(Cc2ccc(N3C(=O)[C@@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)cc2)cc1 239339158 LTSYMGSWVPHCEO-ILVSMCGLSA-N 490.559 3.900 0 50 JHAA COc1cccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@@H](c4ccc(OC)c(OC)c4OC)[C@H]3C2=O)c1 245310676 JREKFDACKUMLND-OTNCWRBYSA-N 490.512 3.772 0 50 JHAA CN1C(=O)NC(=O)[C@]2(Cc3cc(C(F)(F)F)ccc3N3CC[C@H](c4ccccc4)C[C@H]32)C1=O 248030821 KYCSAEHQZZKMBY-IGCHPXFFSA-N 457.452 3.709 0 50 JHAA CC(C)(C)NC(=O)c1cncn1C1CCN(c2ccc(-c3nnc(C(F)(F)F)o3)cn2)CC1 575623808 HWSHOMMVLGBIDN-UHFFFAOYSA-N 463.464 3.717 0 50 JHAA in-vitro CC1(C)CN(C(=O)NCc2nc([C@@H]3CCCO3)n[nH]2)C[C@@H](c2cccc(C(F)(F)F)c2)O1 1478883585 RWDOXMFKWQXJNE-HOTGVXAUSA-N 453.465 3.737 0 50 JHAA COc1cc(OC)cc(C(=O)N[C@H](C(=O)N2CCC3(CC2)OCCc2ccsc23)C(C)C)c1 1875334096 XSQDTTCZZLDRQD-NRFANRHFSA-N 472.607 3.610 0 50 JHAA O=C(c1cnc(Cc2ccc(F)cc2)s1)N1C[C@@H]2C[C@H]1CN2C(=O)[C@@H](O)c1ccc(Cl)cc1 2325829405 JDOMNDJPOQXDFQ-IPJJNNNSSA-N 485.968 3.685 0 50 JHAA COc1cc(/C=C2\N=C(c3ccccc3F)OC2=O)cc(I)c1OC 995614 FGZJCMMKRJKUJU-ZSOIEALJSA-N 453.207 3.792 0 50 JHAA CC1=C(C(=O)OCc2ccccc2)[C@H](c2cccs2)n2c(s/c(=C\c3ccco3)c2=O)=N1 1160060 XIFSEEAZPUWLPA-FNGUVFISSA-N 462.552 3.633 0 50 JHAA CCOC(=O)C(CCC(C(=O)OCC)(C(=O)OCC)c1ccccc1)(C(=O)OCC)c1ccccc1 4706021 PTODRVFOEBGTRE-UHFFFAOYSA-N 498.572 3.895 0 50 JHAA O=C(CCc1cccs1)N1CCOc2ccc(CN3CCN(c4ccccn4)CC3)cc2C1 11868766 ROKSSJBDCBKQKQ-UHFFFAOYSA-N 462.619 3.819 0 50 JHAA CCN(CC)S(=O)(=O)c1sc2c(c1C(=O)OC)CCN(C(=O)C13CC4CC(CC(C4)C1)C3)C2 12150411 GQYHMYCNPQZJRI-UHFFFAOYSA-N 494.679 3.666 0 50 JHAA COC(=O)c1cc(C2CC2)nc2c1c(=O)n(Cc1cccc(Cl)c1)c(=O)n2-c1ccccc1OC 12371806 CJDJRZNCWWNFDR-UHFFFAOYSA-N 491.931 3.922 0 50 JHAA O=C(c1cscn1)N1CCc2c(cc(-c3cccc(F)c3)c(=O)n2CCN2CCCCC2)C1 14538706 KBIVPPURSKURAW-UHFFFAOYSA-N 466.582 3.795 0 50 JHAA CC1=C(CCN2CCC3(CC2)C(=O)N(CC(N)=O)C(=O)N3CCc2ccccc2)C(C)(C)CCC1 14749176 SGDRQHMPSSDDNU-UHFFFAOYSA-N 480.653 3.730 0 50 JHAA O=C1CC[C@@H](CN(Cc2ccncc2)C(=O)CCN2Cc3ccccc3O[C@H](c3ccccc3)C2)N1 15004753 OMRPRUFTLSVHTA-BDYUSTAISA-N 484.600 3.715 0 50 JHAA COc1ccc(OC)c(CNC(=O)CCC(=O)N2Cc3cccc(OC)c3Oc3ncccc32)c1 15936553 VJLAGQBCFNCQEM-UHFFFAOYSA-N 477.517 3.843 0 50 JHAA Cc1ccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@@H]5CC[C@@H](C)C[C@H]5C4=O)cc3)CC2=O)cc1 239259364 ZCCFFTOJSXUOFS-DPZOUVDISA-N 460.530 3.879 0 50 JHAA O=C(NCCc1ccccn1)c1sc(N2C[C@@H]3C[C@@H](C2)c2cccc(=O)n2C3)nc1-c1ccccc1 888088919 XORKFDJIRYOPAU-FPOVZHCZSA-N 497.624 3.963 0 50 JHAA O=C(CN1CCN(C(=O)c2cccc(F)c2)CC1)N1Cc2ccccc2[C@@H](c2ccccc2)C1 1351175038 KEDMITHIAIWLRY-AREMUKBSSA-N 457.549 3.758 0 50 JHAA O=C(NC[C@@H]1CCCN(C(=O)NCCN2CCCc3ccccc32)C1)Nc1cccc(F)c1 1477727422 WQMFJEVSBCANCU-IBGZPJMESA-N 453.562 3.822 0 50 JHAA COc1cc2cc(c1OC)-c1cncc(c1)C(=O)N[C@H](CC(C)C)C(=O)NCCN(CC=C(C)C)C2 1772714225 GQCCPFKWJCKSCD-XMMPIXPASA-N 494.636 3.808 0 50 JHAA O=C1CC[C@]2(C(=O)NCC[C@@H]3CN(c4ncnc5n[nH]cc45)c4ccccc43)Sc3ccccc3N12 1875288382 ZICPKIRQJLYZKL-AKJBCIBTSA-N 497.584 3.724 0 50 JHAA Cc1nc(CN2C[C@@H](F)C[C@H]2CNC(=O)Nc2ccc(C)c(C(=O)c3ccccc3)c2)no1 1875309142 TVDBNKQWOOAUBW-ICSRJNTNSA-N 451.502 3.652 0 50 JHAA CCOC(=O)c1c(NC(=S)NC(=O)c2c(Cl)cnn2C)sc2c1CC[C@H](CC)C2 651221 JQCPZLZJOMPHKD-JTQLQIEISA-N 455.005 3.953 0 50 JHAA O=C(Nc1ccc(C(=O)N2CCOCC2)cc1)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@@H](c1ccco1)N2 919253 XYRBQJXYTUSPLM-QFBILLFUSA-N 489.454 3.861 0 50 JHAA CSc1cccc(NC(=O)COc2ccc(S(=O)(=O)NCCc3ccccc3)cc2)c1 1141853 KHZFHPKQLGDOKK-UHFFFAOYSA-N 456.589 3.947 0 50 JHAA NC(=O)c1ccc(NC(=O)CN(Cc2ccc(Cl)cc2Cl)S(=O)(=O)c2ccccc2)cc1 1154842 IBWIFJIGJVXHNR-UHFFFAOYSA-N 492.384 3.922 0 50 JHAA COCC(=O)Nc1cc(C(=O)NC2(c3ccccc3)CC2)c2c(c1)nc(-c1ccncc1)n2C 11789796 YQRQNJNJIOEZNB-UHFFFAOYSA-N 455.518 3.639 0 50 JHAA C[C@H](Cc1ccccn1)NC1CCN(c2ccc(C(=O)NCc3ccc4c(c3)OCO4)cc2)CC1 11882296 AGOANAQXTXPVSP-HXUWFJFHSA-N 472.589 3.930 0 50 JHAA Cc1csc(CN2C(=O)c3cccc(N4CCC[C@H](C(=O)N5CCC[C@H](C)C5)C4)c3C2=O)n1 12151655 CPOWLVUFAQJCGX-WMZOPIPTSA-N 466.607 3.723 0 50 JHAA COCCN1C(=O)N(Cc2cccc(OC)c2)C(=O)C12CCN(CCCc1ccccc1)CC2 14538615 AKGJFDVOOHROFD-UHFFFAOYSA-N 465.594 3.573 0 50 JHAA CC(C)Cn1cc(C(=O)N[C@H](c2ccccn2)C(F)(F)F)c(=O)c(C(=O)N2CCCCC2)c1 14985913 VORLVYGJENESLW-HXUWFJFHSA-N 464.488 3.559 0 50 JHAA COc1cc(CN2CCN(C/C=C/c3ccccc3)CC2)cc(I)c1O 23281527 XTMVOZBERHQEEO-VMPITWQZSA-N 464.347 3.836 0 50 JHAA O=C1C[C@@H](N2CCC(O)(c3ccc(Br)cc3)CC2)C(=O)N1c1ccc(Cl)cc1 96243621 MTTYCBNKKGILGD-GOSISDBHSA-N 463.759 3.718 0 50 JHAA O=C1[C@@H]2[C@@H]3CCCN3[C@]3(C(=O)Nc4ccc(Br)cc43)[C@@H]2C(=O)N1c1ccccc1Cl 229894928 JCNKXIRUUSCPLN-SUWCGCSTSA-N 486.753 3.534 0 50 JHAA CCOc1ccc(N2C[C@H](C(=O)Oc3cccc(N4C(=O)[C@@H]5CC=C(C)C[C@H]5C4=O)c3)CC2=O)cc1 239275049 BCXFVSZMSFHTDE-DQMJNTIXSA-N 488.540 3.890 0 50 JHAA COc1ccc2occ([C@H]3CC(=O)Oc4c(C(C)=O)c(O)c5c(C)cc(=O)oc5c43)c(=O)c2c1 253410168 MXHHPQLJDFGYCT-CYBMUJFWSA-N 462.410 3.566 0 50 JHAA biogenic O=C(c1ccc[n+]([O-])c1)N1CCOc2ccc(CN3CCC(OCc4ccccc4)CC3)cc2C1 299755042 ALIYFUMEJFILAZ-UHFFFAOYSA-N 473.573 3.536 0 50 JHAA COc1ccccc1CCC(=O)NCCc1nnc(SC[C@@H]2CCCO2)n1-c1ccccc1F 299774352 GTGHRGNUGMDXSC-IBGZPJMESA-N 484.597 3.978 0 50 JHAA CCCCSCCCNC(=O)[C@H]1CC[C@H](CNS(=O)(=O)c2ccc(NC(C)=O)cc2)CC1 1775953553 IRNGVYXSYNUIIW-MXVIHJGJSA-N 483.700 3.769 0 50 JHAA COc1ccc([C@@H](CC(=O)NCCc2nnc3ccccn23)c2ccc3cccnc3c2O)cc1 1776111526 CQZNKNCHUXGAOA-JOCHJYFZSA-N 467.529 3.873 0 50 JHAA O=C1CN(S(=O)(=O)c2ccc(F)cc2)CCCOc2cccc(c2)CC[C@H]2CCCCN12 1857701773 VWRHOBKKWIVBHM-OAQYLSRUSA-N 460.571 3.613 0 50 JHAA COC(=O)c1cncc(C(=O)N2CCCCN3CCCC[C@H]3CCc3cccc(c3)OCC2)c1 1857704557 XGYSXLCGAUBDCS-DEOSSOPVSA-N 465.594 3.970 0 50 JHAA CN1CCCN(S(=O)(=O)c2cccc(NC(=O)N[C@@H]3CC[C@H](c4ccccc4F)C3)c2)CC1 1875326531 KMLHMHVQYNCOMT-AZUAARDMSA-N 474.602 3.610 0 50 JHAA O=C(Cn1nnn(C2CC2)c1=O)N1N=C2/C(=C\c3ccc(F)cc3)CCC[C@H]2[C@@H]1c1ccc(F)cc1 1875333672 GSBREECVLPBZCU-MXPADJETSA-N 490.514 3.876 0 50 JHAA CCOC(=O)c1cc(S(=O)(=O)Nc2ccc(C)c3cn[nH]c23)cc(Br)c1C 1875336075 REHBDRDORTZCMY-UHFFFAOYSA-N 452.330 3.920 0 50 JHAA COc1ccc(CCNC(=O)c2ccc(N(Cc3ccccc3)S(C)(=O)=O)cc2)cc1OC 839799 HHDNBALGMNNTRW-UHFFFAOYSA-N 468.575 3.643 0 50 JHAA O=C(CN(Cc1ccc(Br)cc1)S(=O)(=O)c1ccc(Cl)cc1)N1CCCC1 1160785 VQHVRORYVKUCMK-UHFFFAOYSA-N 471.804 3.916 0 50 JHAA COc1ccc(C[C@@]2(CCC(=O)N3CCC[C@H](C(=O)Cc4ccccc4)C3)CCC(=O)N2)cc1OC 11787296 YCLPRWFERUFUHI-IADCTJSHSA-N 492.616 3.726 0 50 JHAA Cc1ccccc1[C@]1(CC(=O)N2CCC([C@H](O)c3ccccc3)CC2)CC(=O)N(C2CC2)C1=O 11881906 FQQWJYAIKJLIDG-IAPPQJPRSA-N 460.574 3.516 0 50 JHAA O=C1C[C@](CC(=O)N2CCC[C@@H]2c2nccs2)(c2cccc(F)c2)C(=O)N1Cc1cccnc1 11912756 VGRJUFDXNMTVEW-CJFMBICVSA-N 478.549 3.628 0 50 JHAA CCCc1cc(CN(C)C(=O)C2CCN(c3nc(C)c4cc(OCC)ccc4n3)CC2)n[nH]1 12155388 RNIILVAMMDWYPW-UHFFFAOYSA-N 450.587 3.888 0 50 JHAA O=C(c1cc2nccc(-c3cc(Cl)cc(Cl)c3)n2n1)N1CCN(C(=O)c2ccco2)CC1 13644903 HABKKNCMQPZZLS-UHFFFAOYSA-N 470.316 3.894 0 50 JHAA O=C1C[C@@H](C(=O)N2CCOc3ccc(CN4CCN(c5ccccc5)CC4)cc3C2)c2ccccc2N1 14979430 ZXKAOBXBFLFJQA-AREMUKBSSA-N 496.611 3.856 0 50 JHAA COc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCC(Cc4ccccc4)CC3)CC2)cc1C 16399516 FAAJQOZHXJKYSD-UHFFFAOYSA-N 470.635 3.886 0 50 JHAA O=S(=O)(N[C@H]1CCCC[C@@H]1N1CCN(c2ccccc2F)CC1)c1ccc(Cl)cc1 58085862 FFNDTDNFSMPSTD-UNMCSNQZSA-N 451.995 3.891 0 50 JHAA CCn1/c(=N\C(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)sc2cccc(OC)c21 104309052 UGOFBHMRUXQQQJ-GHVJWSGMSA-N 459.593 3.647 0 50 JHAA CCN(CC)S(=O)(=O)c1ccc(C(=O)O[Sn](CC)(CC)CC)cc1 196006470 YMQIURXOTYAGON-UHFFFAOYSA-M 462.200 3.879 0 50 JHAA CC(C)OC(=O)c1ccc(NC(=O)[C@H](Cc2ccccc2)N2C(=O)[C@H]3[C@H]4C=C[C@@H]([C@H]5C[C@H]54)[C@H]3C2=O)cc1 239231250 VFEYMKOGCTVGEW-ONLUIKCKSA-N 498.579 3.855 0 50 JHAA Cc1cc(Br)c(Cl)cc1NC(=O)[C@H](C)N1C(=O)[C@H]2[C@H]3C=C[C@H]([C@H]2C1=O)[C@@H]1C[C@@H]31 239402534 QTQJEBFRRPZPPX-CEOHHRTMSA-N 463.759 3.791 0 50 JHAA O=C(C[C@@H]1NC(=O)c2ccccc2NC1=O)NCCc1c[nH]c2ccc(OCc3ccccc3)cc12 253414886 YYKPIROMFSWCPG-VWLOTQADSA-N 482.540 3.546 0 50 JHAA biogenic C[C@@H]1CN(c2ccc(NC(=O)c3cc(-c4ccccc4)n4cnc(C(N)=O)c4n3)cc2F)C[C@@H](C)O1 1875350091 AHLBANDYLZIONT-HZPDHXFCSA-N 488.523 3.500 0 50 JHAA CCOc1ccccc1N(CC(=O)Nc1ccc(OC)c(OC)c1)S(=O)(=O)c1ccccc1 857863 JABOADVSWBFKRK-UHFFFAOYSA-N 470.547 3.937 0 50 JHAA COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc3c(c2)OCO3)c2ccc(C)cc2)cc1 916294 JWOJQFOKZHKBMI-UHFFFAOYSA-N 454.504 3.566 0 50 JHAA aggregator CC(=O)c1ccc(NC(=O)[C@H]2Cc3ccccc3CN2S(=O)(=O)c2ccc(F)cc2)cc1 921484 XKQJGPVDFDRSJF-HSZRJFAPSA-N 452.507 3.783 0 50 JHAA Cc1cc(I)cc(C)c1NC(=O)CSc1nnnn1-c1ccccc1 1109579 VSNGQQMYBGYOCU-UHFFFAOYSA-N 465.320 3.615 0 50 JHAA CCCCOc1ccc(/C=c2/sc3nc(-c4ccc(OC)cc4)nn3c2=O)cc1OCC 2533408 AJBRQGWLQFUPTD-RCCKNPSSSA-N 451.548 3.952 0 50 JHAA COc1ccc(NC(=O)c2c(NC(=O)CNCc3ccco3)sc3c2CCC3)c(OC)c1 4664766 BIJQPMOXXWUEKD-UHFFFAOYSA-N 455.536 3.828 0 50 JHAA O=C(Nc1ccc(OC(F)(F)F)cc1)c1ccc2c(c1)C(=O)N(N1C(=O)c3ccccc3C1=O)C2=O 9287719 JTKBMNZASXHJFC-UHFFFAOYSA-N 495.369 3.645 0 50 JHAA COc1ccc(CN2CCN(c3cccc4c3C(=O)N([C@@H](C)c3nccs3)C4=O)CC2)cc1 12244674 IQWKALDVXUDWHQ-KRWDZBQOSA-N 462.575 3.831 0 50 JHAA CCN1C(=O)/C(=C\C=C2/N(CC)c3ccc(S(=O)(=O)C(F)(F)F)cc3N2CC)OC1=S 100327663 RJASAEFNWLFOBS-KAVGSWPWSA-N 475.514 3.535 0 50 JHAA COc1ccc(N2C[C@H](C(=O)Oc3cccc(N4C(=O)[C@H]5C[C@@H](C)CC[C@H]5C4=O)c3)CC2=O)cc1 239173807 OSDOHGCCAJCEIL-QOKUDNMUSA-N 476.529 3.579 0 50 JHAA C[C@]12CC[C@@H]3[C@H](CCC4=C/C(=N\OCC(=O)N5CCC[C@@H]5C(=O)O)CC[C@@]43C)[C@H]1CC[C@@H]2O 257372868 QEYAEUZKMOAMQZ-GMCAADLZSA-N 458.599 3.758 0 50 JHAA O=C1CC[C@@H](CCNCCOc2ccc(F)cc2)N1C[C@H](c1cccnc1)N1CCCCC1 299754955 ABWDWVHLJKBGCT-UKILVPOCSA-N 454.590 3.797 0 50 JHAA Cc1noc(CSc2ccccc2C(=O)Nc2cccc(CN3CCC(C(N)=O)CC3)c2)n1 486045866 PUXBHQWRAVBCPT-UHFFFAOYSA-N 465.579 3.620 0 50 JHAA O=C([C@H]1[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C(=O)N(Cc5ccccc5)C(=O)[C@@H]43)[C@H]12)N1CC[C@H](Cc2ccccc2)C1 1875329484 YYXYWWNCLFOJAB-AXTVXVGXSA-N 466.581 3.557 0 50 JHAA CC(C)N1C(=O)c2ccc(C(=O)N3CCN(c4ccc(C(F)(F)F)cc4)[C@H](C)C3)cc2S1(=O)=O 1875343449 JFLCECVVPZELKA-OAHLLOKOSA-N 495.523 3.609 0 50 JHAA CO[C@@H](C(=O)N1CCN(C(=O)c2cc(Cl)ccc2F)CC1)c1ccc(Br)cc1 2325828388 FZWSXICTJNOKKW-GOSISDBHSA-N 469.738 3.914 0 50 JHAA C[C@@H](Oc1ccc(Cl)cc1Cl)C(=O)N1C[C@@H]2C[C@H]1CN2C(=O)c1cn(C)nc1C(C)(C)C 2325829270 DUHGQJCCLOECCS-KBMXLJTQSA-N 479.408 3.917 0 50 JHAA CC(C)(C)OC(=O)N1C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C[C@H]1C(=O)O 642571 UPXRTVAIJMUAQR-VFNWGFHPSA-N 452.507 3.988 0 50 JHAA Cc1cc(Cl)ccc1N(CC(=O)Nc1ccc(I)cc1)S(C)(=O)=O 797714 PASNJZYSOGASCD-UHFFFAOYSA-N 478.739 3.658 0 50 JHAA COc1cc(Br)cc2cc(C(=O)N3CCN(c4ccccc4C)CC3)c(=O)oc12 1064227 VMNBWZQXWLVILY-UHFFFAOYSA-N 457.324 3.835 0 50 JHAA COc1ccc(N(CC(=O)Nc2ccccc2C(=O)NCC(C)C)S(=O)(=O)c2ccccc2)cc1 1143984 LCUWHFPEAHARHH-UHFFFAOYSA-N 495.601 3.915 0 50 JHAA Cc1ncc2c(c1CNS(=O)(=O)Cc1ccccc1)CCN(C(=O)c1sccc1Cl)C2 12123104 QVIIKKJBBKLXLK-UHFFFAOYSA-N 476.023 3.923 0 50 JHAA O=C(c1cccc2ccccc12)N1CCC([C@]2(c3ccccn3)NC(=O)N(C[C@H]3CCCO3)C2=O)CC1 12129710 TVGZLKTVUNDFKO-KPURRNSFSA-N 498.583 3.713 0 50 JHAA CN(C)CC(C)(C)CNC(=O)CC[C@H]1CN(Cc2cccc3ccccc23)CC[C@H]1N1CCOCC1 12210943 VIXOYZSVZPJUCW-XTEPFMGCSA-N 494.724 3.847 0 50 JHAA CC(=O)N1CCN(c2ccccc2NC(=S)NC(=O)c2cc(Cl)ccc2Cl)CC1 12379443 RSAISCGIIOYJCP-UHFFFAOYSA-N 451.379 3.789 0 50 JHAA CCN1CCC(N2CC(=O)N(C(C)C)C[C@H](OCc3ccc(OC(F)(F)F)cc3)C2)CC1 14534780 YNTOYRKZPKTAPY-OAQYLSRUSA-N 457.537 3.507 0 50 JHAA O=C(NCc1cccc(F)c1)[C@H]1C[C@@H](C(=O)Nc2ccc(F)cc2)CN(Cc2ccncc2)C1 14743483 SGJIMSRMQWRSPC-LEWJYISDSA-N 464.516 3.753 0 50 JHAA CCOC(=O)C1CCN(c2nc(-c3cc(C)cs3)ccc2C(=O)NCCN(CC)CC)CC1 14881845 SXOTWTMGJPXODG-UHFFFAOYSA-N 472.655 3.970 0 50 JHAA O=C([C@@H]1CCCO1)N1CCN(CCOc2ccc(CN3CCC(Cc4ccccc4)CC3)cc2)CC1 14972551 GECMCXYDCFREGQ-LJAQVGFWSA-N 491.676 3.843 0 50 JHAA COC(=O)c1ccc(CN2CCC(c3nnc(SCCN4CCCCC4)n3C)CC2)cc1 14986759 JAOSPLRKNZCIAX-UHFFFAOYSA-N 457.644 3.559 0 50 JHAA O=C(N[C@@H](Cc1ccccc1)C(=O)O)/C(=C\c1ccccc1)NC(=O)c1ccc(Br)o1 15885101 IGHMGQKJWJNYFR-KJCUYJGMSA-N 483.318 3.625 0 50 JHAA CCOC(=O)c1cc(Cc2ccccc2)sc1NC(=S)N1CCN(c2ncccn2)CC1 16360970 JKFIWMUDFOYNJK-UHFFFAOYSA-N 467.620 3.825 0 50 JHAA COCCNC(=O)[C@@H]1C[C@@H](NCc2cccc(OCc3ccccc3)c2)CN1C1Cc2ccccc2C1 19745031 CAXZXKNNJPSHQY-OFSOJUDTSA-N 499.655 3.728 0 50 JHAA Cc1ccc(N(CC(=O)N2CCN(Cc3ccccc3)CC2)S(=O)(=O)c2ccc(F)cc2)cc1 19800430 QTSOTDXVTNMALI-UHFFFAOYSA-N 481.593 3.674 0 50 JHAA O=C([C@@H]1CC(c2ccc(Cl)c(Cl)c2)=NO1)N1CCN(Cc2ccc3c(c2)OCO3)CC1 19871472 VZGYJDWZJVAAPZ-NRFANRHFSA-N 462.333 3.560 0 50 JHAA CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(SC)cc3)c(=O)n2[C@@H]1c1ccccc1OC 22108001 KLDXTHYCFPMPFH-VOSMRYOYSA-N 480.611 3.529 0 50 JHAA COC(=O)c1sc2nc(CN(C)Cc3nonc3C)ccc2c1NC(=O)CC1CCCC1 64058434 YQZGMVKERYCVRE-UHFFFAOYSA-N 457.556 3.925 0 50 JHAA CS(=O)(=O)c1ccc(-c2ccc(F)cc2)c(C(=O)N2CCN(c3ccc(N)cc3F)CC2)c1 86012924 DAPKZHQMEQRNPY-UHFFFAOYSA-N 471.529 3.580 0 50 JHAA in-vitro O=C(CN1C(=O)N[C@H](c2ccc(Cl)cc2)C2=C1COC2=O)Nc1ccc(C(F)(F)F)cc1 169757915 MHVYOUZFVMWALS-GOSISDBHSA-N 465.815 3.875 0 50 JHAA Cc1ccc(-n2c(-c3cccc(C)c3)nn(CN3CCC[C@@H](CNS(C)(=O)=O)C3)c2=S)cc1 917466728 MYMKXKUJNFPKCH-FQEVSTJZSA-N 485.679 3.906 0 50 JHAA O=C(N[C@H](Cc1ccccc1)C(=O)N[C@H](CO)c1cccc(C(F)(F)F)c1)c1cccs1 1875334429 NSIVTRBPPMCZDT-RTBURBONSA-N 462.493 3.958 0 50 JHAA CCN(CC(=O)Nc1cc(Cl)ccc1C)C(=O)CCn1cc(-c2ccc(NC(C)=O)cc2)nn1 1875340808 STFXCEJHVFJLMV-UHFFFAOYSA-N 482.972 3.743 0 50 JHAA Cc1nc2c3ccccc3nn2c(C)c1CCC(=O)NC[C@H]1CC(=O)N(Cc2ccccc2)C1 1875351985 OWXRMQCUPUPCKO-OAQYLSRUSA-N 455.562 3.597 0 50 JHAA O=C(c1cccc(-n2cccn2)n1)N1CCC[C@@H](n2cc(-c3cncc4ccccc34)nn2)C1 1875361286 RGSBRVMBFYBODU-LJQANCHMSA-N 450.506 3.551 0 50 JHAA CN([C@H](c1ccccc1)c1ccccc1Br)S(=O)(=O)c1ccc(S(C)(=O)=O)nc1 1875374733 ZKLLJZAHHGNEEN-HXUWFJFHSA-N 495.420 3.658 0 50 JHAA O=C(N[C@@]1(C(=O)O)CCCN(Cc2ccccc2)C1)c1cc2scc(Br)c2[nH]1 2325860676 PNWOOCYYZFXTSD-FQEVSTJZSA-N 462.369 3.841 0 50 JHAA COc1ccc([C@@H]2C(C(N)=O)=C(C)N=C3N=C(SCc4ccccc4Cl)NN32)c(OC)c1 646444 DCGUFNRJEYBORL-LJQANCHMSA-N 471.970 3.637 0 50 JHAA COc1ccc(N2C(=O)C[C@H](N(CCc3ccc(OC)c(OC)c3)C(=O)c3ccccc3)C2=O)cc1 718747 VHCZJICGULAPFZ-QHCPKHFHSA-N 488.540 3.729 0 50 JHAA O=C(CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccccc1)Nc1ccc2c(c1)OCCO2 871616 IYCFFSSIECHHDH-UHFFFAOYSA-N 458.923 3.945 0 50 JHAA CCC(=O)N1CCN(c2ccc(NC(=O)c3ccccc3I)cc2)CC1 1110568 AKUVDWJGAIJFJR-UHFFFAOYSA-N 463.319 3.602 0 50 JHAA O=C(NC(=S)Nc1ccc(I)cc1)c1ccc(Cn2cc(Cl)cn2)o1 2797379 GLQSMXQABUVBRC-UHFFFAOYSA-N 486.722 3.909 0 50 JHAA CCOc1ccc(N(CC(=O)NCCOc2ccc(C)cc2)S(=O)(=O)c2ccccc2)cc1 2989312 ZNNARAAQVMYMFT-UHFFFAOYSA-N 468.575 3.784 0 50 JHAA CC[C@H](C)[C@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)OCC(=O)c1ccc(Br)cc1 3465206 GXSSOZLFLKQNMP-YWZLYKJASA-N 482.396 3.877 0 50 JHAA CS(=O)(=O)c1ccc2nc(NC(=O)CCCN3C(=O)c4cccc5cccc(c45)C3=O)sc2c1 4178321 QKGWXMXTSGKZOU-UHFFFAOYSA-N 493.566 3.868 0 50 JHAA CS(=O)(=O)N1CCN(c2ccc(NC(=O)CSc3nc(-c4ccccc4)cs3)cc2)CC1 8399985 OVKUIVDVXXMTEW-UHFFFAOYSA-N 488.660 3.623 0 50 JHAA CC[C@H](C)n1cc(C(=O)NCCc2nc3ccccc3[nH]2)c(=O)c(C(=O)N2CCCCCC2)c1 11789887 BQFRHRIBPAVNST-SFHVURJKSA-N 463.582 3.684 0 50 JHAA CCOC(=O)N1CCC(NC2CCN(c3ccc(NS(=O)(=O)c4ccccc4)cc3)CC2)CC1 11912279 DVJQTOCCMIVHMO-UHFFFAOYSA-N 486.638 3.667 0 50 JHAA Cn1cc(NC(=O)c2cc3nc(-c4ccc(Cl)s4)cc(C(F)(F)F)n3n2)c(C(=O)O)n1 13960158 KTBKCHBKUGAAFB-UHFFFAOYSA-N 470.820 3.814 0 50 JHAA O=C(c1ccccc1-c1ncc[nH]1)N1CC(=O)N(C2CCCCC2)C[C@H](OCc2ccccn2)C1 14531124 ZECACRZOROMGML-JOCHJYFZSA-N 473.577 3.674 0 50 JHAA COc1cccc(N(CC(=O)N2CCN(c3ccccc3F)CC2)S(=O)(=O)c2ccc(C)cc2)c1 16156358 GSYWROMGSDWHBL-UHFFFAOYSA-N 497.592 3.687 0 50 JHAA Cc1csc(SCC(=O)NCc2nc(-c3ccccc3NC(=O)[C@H]3CCCO3)oc2C)n1 20599559 GNHNKHRZXMNIQO-GOSISDBHSA-N 472.592 3.941 0 50 JHAA COC(=O)[C@@H]1C[C@@H](NC(=O)c2[nH]c3ccc(Cl)cc3c2C)CN1Cc1ccc(OC)cc1OC 55325940 PTZMRMQNUVUKOB-UTKZUKDTSA-N 485.968 3.693 0 50 JHAA O=C1N=C(SCc2ccccc2)NN2C1=c1ccccc1=N[C@H]2c1cccc(Br)c1 137250888 ORGVOXJAHGQXCN-OAQYLSRUSA-N 477.387 3.526 0 50 JHAA C[C@@H](CNC(=O)C1CCN(C(=O)c2ncn3c2CO[C@@H](c2ccccc2)C3)CC1)c1ccccc1 169759029 DERFNOQTEUPONI-NBGIEHNGSA-N 472.589 3.927 0 50 JHAA C[C@@H]1CCCCN1S(=O)(=O)c1cccc(C(=O)N[C@H](c2ccc(F)cc2)c2nccn2C)c1 229569784 NWGYVSJYQAYEQX-VGOFRKELSA-N 470.570 3.642 0 50 JHAA Cc1cccc(N2C[C@H](C(=O)Oc3cccc(N4C(=O)[C@@H]5[C@H]6C=C[C@@H]([C@@H]7C[C@@H]67)[C@H]5C4=O)c3)CC2=O)c1 239025587 BVACNIVVTQYJHI-ZFLCLPJZSA-N 482.536 3.511 0 50 JHAA COc1cc(OC)cc(C(=O)Nc2ccc(C(=O)N[C@H]3CCN(c4cccc(C)c4)C3=O)c(O)c2)c1 1875311822 CABMLKSXRSYUPM-QHCPKHFHSA-N 489.528 3.505 0 50 JHAA COC(=O)c1ccc2c(c1)NC(=O)CN2C(=O)C[C@@H](NC(=O)c1ccccc1Cl)c1ccccc1 1875334533 SUGKXLSQPLLUKS-HXUWFJFHSA-N 491.931 3.973 0 50 JHAA COC(C)(C)c1nc(C)c(C(=O)N2CCC[C@@H](NC(=O)COc3ccc(C)c(C)c3)C2)s1 2325828927 VTLBCEGVAJVMML-GOSISDBHSA-N 459.612 3.750 0 50 JHAA COc1ccc(S(=O)(=O)N(CC(=O)N2CCCCCC2)c2cc(C)cc(C)c2)cc1OC 893897 DCUBKDBKJCFJMU-UHFFFAOYSA-N 460.596 3.919 0 50 JHAA O=C(CN(Cc1ccccc1Cl)S(=O)(=O)c1ccc(Cl)cc1)NCc1cccnc1 1164604 BCZZCHFPVWDRSY-UHFFFAOYSA-N 464.374 3.896 0 50 JHAA COC(=O)CN1C(=S)N(c2cccc(C(F)(F)F)c2)C(=O)[C@@H]1CC(=O)Nc1ccc(Cl)cc1 1185446 JDJQIGOHVVJNIV-INIZCTEOSA-N 499.898 3.863 0 50 JHAA Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)/C=C/c3ccc(F)cc3)cc2)n1 2367455 NQZGFTZFWVJWEV-LFYBBSHMSA-N 485.566 3.560 0 50 JHAA CCOC(=O)c1sc(NC(=S)Nc2ccc3c(c2)OCCO3)c(C(=O)OCC)c1C 2855757 DLSYJJBAEGHQAZ-UHFFFAOYSA-N 450.538 3.990 0 50 JHAA CCOc1ccc(CNC(=O)CCc2c(C)nn(-c3ccc(N4CCCCC4)nn3)c2C)cc1 8605665 VUUPOCNBESDDDJ-UHFFFAOYSA-N 462.598 3.917 0 50 JHAA O=C(Cc1cccc(F)c1)Nc1cnn(-c2ccc(C(=O)NCCc3cn4ccsc4n3)cc2)c1 11789923 IBMKQWNXJNTPME-UHFFFAOYSA-N 488.548 3.874 0 50 JHAA CN(C[C@H]1COCCO1)c1nc(-c2cccs2)ccc1C(=O)N1CCC(N2CCCCC2)CC1 11880694 OTZINQXVHWVHGP-NRFANRHFSA-N 484.666 3.752 0 50 JHAA COc1cccc(C(=O)NCCc2nnc(SC[C@@H]3CCCO3)n2-c2ccccc2F)c1OC 12242693 PQNBRKAWZVHHEL-INIZCTEOSA-N 486.569 3.667 0 50 JHAA CCn1c(C(=O)OC)c(NC(=O)[C@H]2CCOC2)c2cc(N[C@@H]3CCc4ccc(OC)cc4C3)cnc21 14541683 YTUNWJKDBJAEFA-PKOBYXMFSA-N 492.576 3.796 0 50 JHAA C[C@@]1(C2CCN(C(=O)c3csc4c3CCCC4)CC2)NC(=O)N(C2Cc3ccccc3C2)C1=O 14880816 ZLBDJZKFHFWWMI-MHZLTWQESA-N 477.630 3.957 0 50 JHAA COc1ccc(/C=C/C(=O)NC[C@H]2Cc3cc(-c4ccc(S(C)(=O)=O)cc4)ccc3O2)cc1OC 14881526 VELFYWGYFXONLJ-QAOXHIRNSA-N 493.581 3.907 0 50 JHAA COc1cccc(N2CCN(C(=O)c3c(C4CC4)n(Cc4ccc(C)o4)c(C)cc3=O)CC2)c1 14969816 GOXCDLPXSZBEKL-UHFFFAOYSA-N 461.562 3.955 0 50 JHAA CCOC(=O)c1c(NC(=O)CSc2nc(Cc3ccccc3)n[nH]2)sc(C(C)=O)c1C 16425405 VJICTLJPBWVMTM-UHFFFAOYSA-N 458.565 3.876 0 50 JHAA COC(=O)c1c(OCc2ccc(F)cc2)cc(=O)n2c1CCN(Cc1ccc(OC)cc1F)CC2 23129637 OOCGJXPBMNAXJE-UHFFFAOYSA-N 484.499 3.559 0 50 JHAA COc1cc(OC)c(NC(=O)N2CCN(c3cc(C)nc(N4CCCCC4)n3)CC2)cc1Cl 65364083 ZZPNFRZFAVUQGO-UHFFFAOYSA-N 474.993 3.800 0 50 JHAA Cc1ccnc(Oc2cccc(C(=O)N3CCN(c4ccc(N5CCC(C)CC5)nn4)CC3)c2)n1 77139380 QAONQYYLDJHWOP-UHFFFAOYSA-N 473.581 3.566 0 50 JHAA O=C(CN1CCN(CCN2C(=O)c3cccc4cccc(c34)C2=O)CC1)c1ccc(Cl)cc1 95011319 AWDCJFHYBSNKEE-UHFFFAOYSA-N 461.949 3.590 0 50 JHAA aggregator C[C@]12CC[C@H](OC(=O)c3cccnc3)C[C@@H]1CC[C@@H]1[C@H]2C[C@@H](O)[C@]2(C)[C@H](C3=CC(=O)OC3)CC[C@@]12O 253498173 HUSLZZQHERKPKL-XSVSNPLNSA-N 495.616 3.835 0 50 JHAA biogenic O=C(c1ccncc1)N1CCc2cc3ccc2[C@H]1c1cccc(c1)OCCCn1cc(nn1)CO3 952861604 FMMXDBCLWXRLRD-AREMUKBSSA-N 467.529 3.823 0 50 JHAA CCOC(=O)c1c(NC(=O)COC(=O)[C@@H]2CCC(C)(C)c3ccccc32)sc(C(N)=O)c1C 2325707906 XRRFAJWCJCOODB-OAHLLOKOSA-N 472.563 3.669 0 50 JHAA COC(=O)C1=C(C)N=c2s/c(=C\c3ccc(Cl)cc3Cl)c(=O)n2[C@H]1c1ccc(OC)cc1 2901233 XMVOFPROBIQRRU-JYWRCUDFSA-N 489.380 3.724 0 50 JHAA CC(C)Cc1nc2cc(NS(=O)(=O)N(C)C)cc(C(=O)N[C@H]3CCCc4ccccc43)c2n1C 11784838 BVKRSWRCZRBBPV-NRFANRHFSA-N 483.638 3.798 0 50 JHAA Cc1nc2ccccn2c1CN(C)C(=O)C[C@]1(c2cccc(C(F)(F)F)c2)CC(=O)N(C2CC2)C1=O 11788058 ZZXWQFPHLCNORM-RUZDIDTESA-N 498.505 3.869 0 50 JHAA Cc1csc(SCC(=O)N2CCc3c(cnc(C)c3CNC(=O)c3ccccc3F)C2)n1 12149802 VQLXFGBCXQNXIJ-UHFFFAOYSA-N 470.595 3.901 0 50 JHAA Cc1cc(C)c2c(=O)n(CC(=O)Nc3cccc(C(F)(F)F)c3)c(=O)n(-c3ccccc3)c2n1 12446355 FPWOCBMNEBACIO-UHFFFAOYSA-N 468.435 3.822 0 50 JHAA CCOc1ccc(Cl)cc1S(=O)(=O)N1CCC(C(=O)Nc2ccc3c(c2)OCCO3)CC1 16474994 HAQIPTSTVUDGOF-UHFFFAOYSA-N 480.970 3.549 0 50 JHAA CC(=O)Nc1cc(C(=O)N2CCN(c3ccccn3)CC2)cc2ncn(Cc3ccc(F)cc3)c12 19112508 KUYHQUXYKXOOIU-UHFFFAOYSA-N 472.524 3.540 0 50 JHAA Cc1cnc(SCCN2CCOCC2)nc1[C@H]1CCCN(Cc2ccc3c(c2)CCO3)C1 20406883 UKCTYVSLTXOJCO-QFIPXVFZSA-N 454.640 3.524 0 50 JHAA COc1cc2c(cc1OC)[C@H](c1ccccc1)N(C(=O)COC(=O)c1nnc(O)c3ccccc13)CC2 745883463 FIZXUUQBDAORQC-SANMLTNESA-N 499.523 3.684 0 50 JHAA CCc1nnc2n1C[C@H](NC(=O)c1cc(NC(=O)c3cc(Cl)cc(Cl)c3)ccc1O)CC2 1875264487 OMWKDFGVRSEIQL-MRXNPFEDSA-N 474.348 3.850 0 50 JHAA CSc1cccc(F)c1C(=O)N1CCC[C@H](OCc2cn(C[C@@H](O)c3ccccc3)nn2)C1 1875338464 YSIHCWJURZQFBA-PZJWPPBQSA-N 470.570 3.694 0 50 JHAA Cc1ccc(C)c(-n2cc(-c3ccc(F)c(C(=O)N(CCC(=O)O)C4CCOCC4)c3)nn2)c1 1875353634 AIXGZOFIWMNHOL-UHFFFAOYSA-N 466.513 3.786 0 50 JHAA C[C@H](C(=O)Nc1ccc(Cl)cn1)n1cc([C@@](C)(O)c2ccccc2Br)nn1 2325776364 DMPBCQFHIAPLHD-ZMZPIMSZSA-N 450.724 3.545 0 50 JHAA CN1CCN(c2nc(C(F)(F)F)ccc2S(=O)(=O)N2CCC[C@@H](C(F)(F)F)C2)CC1(C)C 2325823293 NAUBKEYOMMMXQX-CYBMUJFWSA-N 488.498 3.594 0 50 JHAA C[C@@H]1CCc2c(sc3nc(SCC(=O)N4CCOCC4)n(-c4ccccc4)c(=O)c23)C1 1094052 JCAYBQLKNJMSJM-OAHLLOKOSA-N 455.605 3.523 0 50 JHAA CC(=O)c1cccc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(Br)cc3)C2)c1 2887874 RPWDKHAIAUYSGD-INIZCTEOSA-N 465.369 3.691 0 50 JHAA Cc1ccc(C)c(N2CCN(C(=O)CN3C(=O)CSc4c3c(C)nn4-c3ccccc3)CC2)c1 8605857 VDOITKCDKPWJHI-UHFFFAOYSA-N 475.618 3.585 0 50 JHAA Cc1ncc2c(c1CNC(=O)/C=C/c1cccs1)CCN(C(=O)[C@H]1CC(=O)OC13CCCCC3)C2 12079555 IETSTCGAYMSZMV-NDEDVSTASA-N 493.629 3.932 0 50 JHAA COCC(=O)Nc1cc(C(=O)NCc2cccc(-n3cccn3)c2)cc2nc(-c3ccccc3)n(C)c12 12167530 HOAYGOVQSWITTA-UHFFFAOYSA-N 494.555 3.941 0 50 JHAA Cc1ccc2c(-c3cc4c(n(CC5CC5)c3=O)CCN(C(=O)c3cnsn3)C4)cccc2n1 14532597 CCYQDKIFGFAINN-UHFFFAOYSA-N 457.559 3.832 0 50 JHAA COCCCN1C(=O)N(Cc2ccc(OC)cc2)C(=O)C12CCN(Cc1ccc(C)cc1)CC2 14543361 AUAYIDMFUDEGTN-UHFFFAOYSA-N 465.594 3.839 0 50 JHAA COc1cc(=O)n2c(c1C(=O)NCc1ccco1)CCN(Cc1cnc(-c3ccccc3)s1)CC2 19836517 RYIFAAHBQGTHGS-UHFFFAOYSA-N 490.585 3.562 0 50 JHAA O=C1NC(=O)[C@@](Cc2ccccc2F)(C2CCN(Cc3nc(-c4ccccc4)cs3)CC2)N1 55090059 ZVSHADRIXSBNET-RUZDIDTESA-N 464.566 3.982 0 50 JHAA CCOc1ccccc1CNC(=O)c1ccc(Cn2ccn3nc4c(c3c2=O)CCCC4)cc1 169760227 FYTFACYBXMNKCJ-UHFFFAOYSA-N 456.546 3.752 0 50 JHAA C[C@@H]1c2[nH]c3ccccc3c2[C@H](c2ccccc2Cl)CN1CC(=O)N[C@H]1CCS(=O)(=O)C1 240555646 GWWNXYGEEAYVLR-GJYPPUQNSA-N 472.010 3.633 0 50 JHAA COc1ccc(C(=O)N2CCC[C@@H](C(=O)NC[C@H](CO)c3ccc(F)cc3)C2)c2ccccc12 1875309488 YZVCNTNDMSXTHD-WOJBJXKFSA-N 464.537 3.732 0 50 JHAA O=S(=O)(NCc1nc(-c2ccccc2)n[nH]1)c1cc(Br)cc(C(F)(F)F)c1 1875342446 RKRMEQOFPHMLEO-UHFFFAOYSA-N 461.263 3.732 0 50 JHAA C=CC(=O)Nc1ccc(C(=O)NCC[C@@H]2CN(c3ncnc4n[nH]cc34)c3ccccc32)cc1 1875370868 GTHCKDVYRLAZCQ-QGZVFWFLSA-N 453.506 3.533 0 50 JHAA COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)c1cn(C)nc1-c1cccc(F)c1 2325815441 RATJEGZIZVLRFB-UHFFFAOYSA-N 472.542 3.662 0 50 JHAA O=C(CC[C@@H]1Cc2ccccc2NC1=O)N[C@@H](C(=O)O)c1ccc(Br)c(Cl)c1 2325876776 BBOCRYRFIGQQOE-FZKQIMNGSA-N 465.731 3.936 0 50 JHAA CCOc1ccc(N(CC(=O)Nc2ccccc2C(=O)N[C@@H](C)c2ccccc2)S(C)(=O)=O)cc1 628689 OTWQSLAGJHRVNV-IBGZPJMESA-N 495.601 3.981 0 50 JHAA CC(=O)Nc1ccc(S(=O)(=O)N2CN(c3ccc(C(=O)O)cc3)c3nc4ccccc4nc32)cc1 636182 BZKNSDDAJRDGTE-UHFFFAOYSA-N 489.513 3.591 0 50 JHAA CS(=O)(=O)N(CC(=O)Nc1ccccc1C(F)(F)F)c1cccc(Br)c1 880249 ZLEOQAVCMDVPRD-UHFFFAOYSA-N 451.264 3.873 0 50 JHAA COc1ccc(C)cc1N(CC(=O)NCCc1ccccc1)S(=O)(=O)c1ccc(C)cc1 2072037 JKUAZYZYGGYYKJ-UHFFFAOYSA-N 452.576 3.866 0 50 JHAA C[C@H](c1ccccc1)n1c(S)nnc1CSc1nnc(-c2ccn(C)n2)n1C[C@@H]1CCCO1 2792402 JBNRDNDSFSRLKU-WBVHZDCISA-N 482.639 3.639 0 50 JHAA O=C(CN(c1ccc(Br)cc1)S(=O)(=O)c1ccccc1)NCCOc1ccccc1 2870089 CJEQAPIFOVLWRD-UHFFFAOYSA-N 489.391 3.840 0 50 JHAA CCOC(=O)c1c(NC(=O)c2cc(OC)c(OC)c(OC)c2)sc(C(=O)NC(C)C)c1C 2881666 VQOBHBOSZBFRIS-UHFFFAOYSA-N 464.540 3.650 0 50 JHAA COC(=O)c1ccccc1NC(=O)COc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1 3612538 KLDVVWSKEYDOHE-UHFFFAOYSA-N 474.922 3.945 0 50 JHAA Cc1cccc(N2CCN(C(=O)[C@@H]3CC(=O)c4sc(NC(=O)CC5CCCCC5)nc4C3)CC2)n1 11784420 XPCFLXGKHHJSIO-IBGZPJMESA-N 495.649 3.849 0 50 JHAA CCN(C[C@@H]1CCCO1)C(=O)c1cc(NS(=O)(=O)CC)cc2nc(-c3ccccc3)n(C)c12 11912274 RAOPWKHZDNQTPG-IBGZPJMESA-N 470.595 3.643 0 50 JHAA C[C@@H](Cc1ccc2c(c1)OCO2)CN1CCC([C@@]2(C)NC(=O)N(Cc3ccsc3)C2=O)CC1 12036189 BJZMPVOOSXPYPO-SSOJOUAXSA-N 469.607 3.878 0 50 JHAA O=C(Nc1cnn(-c2ccc(C(=O)N3CCN(c4ccccc4Cl)CC3)cc2)c1)C1CCOCC1 12165964 CTROZRSCSGCZOA-UHFFFAOYSA-N 493.995 3.853 0 50 JHAA Cc1ccc2nc(C)c(C)c(C(=O)N3CCC4(CC3)C[C@H]4C(=O)N(C)Cc3nonc3C)c2c1 12207092 SPBDPJKCLMLCIX-FQEVSTJZSA-N 461.566 3.752 0 50 JHAA CCc1cccc(C)c1NC(=O)Cn1c(=O)c2c(C)cc(C)nc2n(-c2ccccc2OC)c1=O 12413540 ROSVINBBTHOKRT-UHFFFAOYSA-N 472.545 3.682 0 50 JHAA CC1=NN(C(=O)c2ccn(COc3ccc(Br)cc3Cl)n2)[C@](O)(C(F)F)C1 13960097 DSGFIXZCVGELSC-MRXNPFEDSA-N 463.666 3.511 0 50 JHAA Cc1cccc(C(=O)Nc2nc3c(s2)C(=O)C[C@H](C(=O)N2CCOc4ccccc4C2)C3)c1 14990315 MUBMKJHGBYVPDZ-GOSISDBHSA-N 461.543 3.870 0 50 JHAA Cn1c(SCC(=O)NC[C@@H]2CCCO2)nnc1-c1ccc(NC(=O)c2ccccc2Cl)cc1 16192631 FLXJYJSCAGWMPY-KRWDZBQOSA-N 485.997 3.775 0 50 JHAA CCOC(=O)C1CCN(C(=O)CN(c2cccc(C(F)(F)F)c2)S(=O)(=O)c2ccccc2)CC1 16225555 PTCDAHDSLBCRMO-UHFFFAOYSA-N 498.523 3.702 0 50 JHAA COC(=O)c1ccccc1NC(=O)COc1ccc(S(=O)(=O)NC2CCCCC2)cc1Cl 16361487 DXJITWQGBWWONQ-UHFFFAOYSA-N 480.970 3.755 0 50 JHAA CCN(CC)CCNC(=O)C1C(c2ccccc2)C(C(=O)NCCN(CC)CC)C1c1ccccc1 22016465 GINFCNVNMZPBLY-UHFFFAOYSA-N 492.708 3.716 0 50 JHAA C[C@]1(OC(=O)c2ccccc2)C(=O)O[C@H](COC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1 34353051 KOELERLPRQKGLG-VHFRWLAGSA-N 474.465 3.610 0 50 JHAA in-vitro CCOc1ccc([C@H]2CC(=O)Nc3c2c(C)nn3-c2ccc(N3CCCCC3)nn2)cc1OC 65363610 PLGKVWVVPXYFCN-GOSISDBHSA-N 462.554 3.842 0 50 JHAA CCc1cc(C(N)=O)ccc1-n1nc(C(C)C)c2c(-n3cnc(-c4cnn(C)c4)c3)ccnc21 169703510 NVVPMZUGELHVMH-UHFFFAOYSA-N 454.538 3.791 0 50 JHAA Cc1cc(C)cc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@@H]5[C@H]6CC[C@@H](C6)[C@H]5C4=O)cc3)CC2=O)c1 239212620 TUWSTGJBAKVESP-KLCOADPKSA-N 472.541 3.797 0 50 JHAA CCCCN1C(=O)C(=O)N(CC(=O)N2N=C3/C(=C\c4ccco4)CCC[C@@H]3[C@H]2c2ccco2)C1=O 253393755 BDYMSNPNVWMMGB-BYZHCKJZSA-N 478.505 3.587 0 50 JHAA CCOc1ccc(CN([C@H]2CCS(=O)(=O)C2)S(=O)(=O)c2ncsc2-c2ccccc2)cc1 1775977414 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KEYHAXWIEDVVHF-VWLOTQADSA-N 454.954 3.994 0 50 JHAA Cc1cc(C(=O)N(C)[C@@H](Cc2ccccc2)C2CCN(C(=O)CSc3ccccn3)CC2)n(C)n1 12190269 MIVYJRHFZJBIJE-QHCPKHFHSA-N 491.661 3.838 0 50 JHAA O=C(c1cccc(F)c1)N1CCC([C@@]2(c3cccnc3)NC(=O)N(Cc3ccsc3)C2=O)CC1 12191360 BHDFSCHTXQXYJA-VWLOTQADSA-N 478.549 3.782 0 50 JHAA COc1cc(/C=C/CN2CC(=O)N(Cc3ccccc3)C[C@@H](OCc3cccnc3)C2)ccc1O 14530956 MPRXTRDFTMOBKC-ZYJSVEMRSA-N 473.573 3.739 0 50 JHAA COc1cccc(Cn2cnc3sc4c(c3c2=O)CC[C@H](NCC2(O)CCCCC2)C4)c1 15071820 JFBAWDKFPNIZOH-SFHVURJKSA-N 453.608 3.657 0 50 JHAA COc1ccccc1CNC(=O)C1CCN(C(=O)c2ncn3c2CO[C@@H](c2ccc(C)cc2)C3)CC1 169758913 DPAKFEAIBPBRSS-RUZDIDTESA-N 488.588 3.640 0 50 JHAA C[C@@H]1CCC[C@H](N(CC(=O)N(C)[C@H]2CCS(=O)(=O)C2)Cc2c(F)cccc2Cl)[C@@H]1C 248029892 HXLHBOKCJQKMKF-VWXURSGXSA-N 459.027 3.751 0 50 JHAA O=C(NCc1ccccn1)c1sc(N2C[C@@H]3C[C@H](C2)Cn2c3cccc2=O)nc1-c1ccccc1 888088601 HZIQUOSWSVFCGH-QUCCMNQESA-N 483.597 3.921 0 50 JHAA Cc1ccc(C2=NN(C(=O)COC(=O)c3nnc(O)c4ccccc34)[C@@H](c3cccs3)C2)o1 952961848 OTYASCNVNZWALG-QGZVFWFLSA-N 462.487 3.833 0 50 JHAA COc1cc(-c2nc(S(=O)(=O)c3ccc(Cl)cc3)c(N3CCOCC3)o2)cc(OC)c1OC 904492 ZUWITVUSFLJSLM-UHFFFAOYSA-N 494.953 3.690 0 50 JHAA COc1ccc(CNC(=O)COc2ccc(S(=O)(=O)NC3CCCCC3)cc2Cl)cc1 1065588 JHZXXOMPYDPOPI-UHFFFAOYSA-N 466.987 3.655 0 50 JHAA COc1ccc2c(c1)-c1c(ssc1=S)C(C)(C)N2C(=O)CN1CCC(C(N)=O)CC1 1752468 QNVBDQANWDWKTR-UHFFFAOYSA-N 463.650 3.994 0 50 JHAA CCCn1c2ccccc2c2nnc(S[C@@H](CC)C(=O)Nc3nnc(CC(=O)OCC)s3)nc21 2746208 HZOKCBMGPUXPII-HNNXBMFYSA-N 499.622 3.856 0 50 JHAA COc1ccc([C@H]2C[C@H](C(F)(F)F)n3nc(C(=O)N4CCC5(CC4)OCCO5)cc3N2)cc1OC 2888352 QTRKZRBRYMOKAS-DNVCBOLYSA-N 496.486 3.540 0 50 JHAA COc1ccc(S(=O)(=O)NCCSc2ccc(C)cc2)cc1I 3017244 QQKDUBLXLMCZIL-UHFFFAOYSA-N 463.362 3.679 0 50 JHAA Cc1ccccc1[C@]1(CC(=O)N(C)CCc2ccccc2)CC(=O)N(Cc2ccncc2)C1=O 11785705 HWAPSQXGWAZKDJ-NDEPHWFRSA-N 455.558 3.678 0 50 JHAA c1cnc(N2CCN(Cc3ccc4c(c3)CN(Cc3cc5ccccc5o3)CCO4)CC2)nc1 12030389 MAZDYTQQKXDDMK-UHFFFAOYSA-N 455.562 3.940 0 50 JHAA Cc1cc(C(=O)N(C)[C@H](Cc2ccccc2)C2CCN(C(=O)CSc3ccccn3)CC2)n(C)n1 12190270 MIVYJRHFZJBIJE-HSZRJFAPSA-N 491.661 3.838 0 50 JHAA CC1=C(C(=O)Nc2ccc(C)c(C)c2)[C@H](c2cc(Cl)ccc2OCC(=O)O)NC(=S)N1 16312394 FJAABSPVCFJIFI-FQEVSTJZSA-N 459.955 3.852 0 50 JHAA O=C(CSc1nnc(-c2ccc3c(c2)OCO3)n1C[C@@H]1CCCO1)NC1CCCCCC1 20494286 UJIQVOCRWIPDIH-SFHVURJKSA-N 458.584 3.784 0 50 JHAA COc1ccc(Cl)cc1N(CC(=O)NC[C@@H](O)c1ccccc1)S(=O)(=O)c1ccc(C)cc1 22279072 YNSKQAACSQTYHD-JOCHJYFZSA-N 488.993 3.702 0 50 JHAA CN(Cc1ccco1)C(=O)c1nn(C)c2c1C[C@H](N1CCN(C3C4CC5CC(C4)CC3C5)CC1)CC2 23353461 VDRNWKLPPWPURL-KLWATKJZSA-N 491.680 3.585 0 50 JHAA CC(C)c1noc(N2CCC(COc3ccc(-c4ccc(S(C)(=O)=O)cc4)nc3)CC2)n1 68208690 AYJRTVVIBJSSKN-UHFFFAOYSA-N 456.568 3.954 0 50 JHAA investigational COc1cc(/C=C2\NC(=S)N(c3ccc(Cl)cc3)C2=O)cc(I)c1O 100289125 PZHCNZMZPXKKCC-QPEQYQDCSA-N 486.718 3.921 0 50 JHAA O=C(CN(c1ccc(Br)cc1)S(=O)(=O)c1ccccc1)N[C@@H]1C[C@H]2CC[C@H]1C2 101669978 CDZYOBADMRAMNQ-TWOQFEAHSA-N 463.397 3.949 0 50 JHAA Cc1cc(C)cc(N2C[C@H](C(=O)Oc3cccc(N4C(=O)[C@@H]5CC=C[C@@H](C)[C@H]5C4=O)c3)CC2=O)c1 245309451 CZOBSWUTGMTUCH-AMZPDFMZSA-N 472.541 3.964 0 50 JHAA CC1=C[C@@H]2[C@@H]3C(=O)N(C[C@@H]4CCCO4)C(=O)[C@H]3[C@@H](C(=O)c3ccc(C)cc3)N2c2ccc(C)cc21 248146868 HXHIZMRTCSSCLD-KHFNFKJPSA-N 470.569 3.941 0 50 JHAA COc1ccc2c(c1OC)C(=O)N1c3ccccc3C(=O)N(CCCC(=O)NCCCOC(C)C)[C@H]21 253412242 QHRJJUZJDANPOZ-VWLOTQADSA-N 495.576 3.530 0 50 JHAA biogenic COc1cccc(C[C@H](C2CCN(C(=O)Cc3ccn(C)c3)CC2)N(C)C(=O)c2ccco2)c1 299789550 ZIAKFSBSEUMSOC-XMMPIXPASA-N 463.578 3.791 0 50 JHAA CCCCC(=O)N(Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1)[C@H](C(=O)NCCOC)C(C)C 888088661 KMGMGVJUPQAUPM-VWLOTQADSA-N 492.624 3.840 0 50 JHAA CCOC(=O)C[S@](=O)c1sc(C(=O)OCC)c2c1C(=O)C[C@H](c1ccc(OC)cc1)C2 2080318049 XSIDGTSJUAIHQB-YSVRNHBLSA-N 464.561 3.517 0 50 JHAA COc1cc(C2(NS(=O)(=O)c3cc(Cl)cnc3NCC34CCC(C)(CC3)CO4)CC2)ccn1 2325823304 NJAPZRWYWXIHLV-UHFFFAOYSA-N 493.029 3.867 0 50 JHAA COc1ccc(NC(=O)CSc2nnc(Cn3nnc4ccccc43)n2-c2ccccc2)cc1 996166 FMIRKBPPBNPWNN-UHFFFAOYSA-N 471.546 3.800 0 50 JHAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3c(C)[nH]c4ccccc34)c(=O)n2[C@@H]1c1ccccc1 1062511 QHDXKBLEFREZDA-LJJBLSSYSA-N 457.555 3.588 0 50 JHAA COc1ccc(OC)c(-c2c(=O)n(OCc3ccccc3Br)c3ccccc3[n+]2[O-])c1 1132043 BUSGZRKNKZZSLG-UHFFFAOYSA-N 483.318 3.710 0 50 JHAA COc1ccc([C@H]2C[C@H](C(F)(F)F)n3nc(C(=O)NCc4cn(C)nc4C)cc3N2)cc1OC 2755666 OKFUNQZGOAYLBI-DNVCBOLYSA-N 478.475 3.533 0 50 JHAA CCOC(=O)C(C)(Cc1c(C)cc(C)c(CC(C)(C(=O)OCC)C(=O)OCC)c1C)C(=O)OCC 5065213 JXSLTZNWMOZCLQ-UHFFFAOYSA-N 492.609 3.962 0 50 JHAA CCC[C@@]1(C2CCN(C(=O)c3ccc(N4CCCCC4)cc3)CC2)NC(=O)N(C[C@H]2CCCO2)C1=O 12034563 NXRFOGIEKQZWPY-YWEHKCAJSA-N 496.652 3.799 0 50 JHAA CN(C[C@@H]1Cc2ccccc2O1)C(=O)c1ccc(-n2cc(NC(=O)c3cccnc3)cn2)cc1 12035404 QRFUWDRVSQEKGO-QHCPKHFHSA-N 453.502 3.595 0 50 JHAA CC[C@@]1(C2CCN(Cc3cc(OC)ccc3OC)CC2)NC(=O)N(Cc2ccc3c(c2)OCO3)C1=O 12039419 KNBXBRXVPBZLKQ-MHZLTWQESA-N 495.576 3.545 0 50 JHAA COc1cccc(-c2cc3c(c(OC)c2)OCCN(C(=O)Cc2cc(OC)c(OC)c(OC)c2)C3)n1 12152383 BTGOFTDTTUXASY-UHFFFAOYSA-N 494.544 3.755 0 50 JHAA CNS(=O)(=O)c1cc(NCc2ccc(F)c(F)c2)cc(C(=O)Nc2ccc(OC)cc2)c1 14746852 LOKSAOXDAQEVGF-UHFFFAOYSA-N 461.490 3.746 0 50 JHAA CN(CC[C@@H]1CCCCO1)C(=O)C[C@@]1(c2cccc(C(F)(F)F)c2)CC(=O)N(C2CC2)C1=O 14950463 FHLGHMIXKXJZSB-CVDCTZTESA-N 466.500 3.672 0 50 JHAA CC(C)C[C@H](C(=O)NC[C@@H]1CCCO1)N1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O 15837794 QEEXORCNAYWYDC-QWSLOXDPSA-N 472.585 3.589 0 50 JHAA CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccs3)c(=O)n2[C@H]1c1ccc(SC)cc1 16711789 ZWWCESCVUXVNGD-WPNIOXTASA-N 456.614 3.582 0 50 JHAA CC(C)n1cc(C(=O)NC2CCCCCC2)c(=O)c(C(=O)N2CCN(Cc3cccs3)CC2)c1 20451154 JPPMOYSDWHFCEX-UHFFFAOYSA-N 484.666 3.901 0 50 JHAA C[C@H](CCC(=O)O)[C@H]1CC(=O)[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1C[C@@H]3O 40875127 YBGBNHHXOJXFNM-UQCMLMITSA-N 460.611 3.926 0 50 JHAA in-vitro Cc1ccc(C(=O)N[C@H](N2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)C(Cl)(Cl)Cl)cc1 136587900 CYHKENGJIPADSJ-AKCHCHLHSA-N 454.785 3.702 0 50 JHAA CCOc1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@H](c4ccc(C(=O)OC)cc4)[C@H]3C2=O)cc1 245311394 OXQIDEMFQNVDET-WXFUMESZSA-N 472.497 3.923 0 50 JHAA CN(C)S(=O)(=O)c1cccc(COC(=O)[C@@H]2C[C@H]3CCCC[C@H]3N2C(=O)/C=C/c2ccccc2)c1 253369742 HSGYJFSVIWWNDI-KFMAQVHSSA-N 496.629 3.853 0 50 JHAA COc1ccccc1CNC(=O)C[C@H](c1ccc(OC)c(OC)c1OC)c1c(O)cc(C)oc1=O 263586835 YKONQSBRONLIIB-GOSISDBHSA-N 483.517 3.527 0 50 JHAA biogenic O=C(Nc1ccc(C(=O)Nc2nc(N3CCCC3)n[nH]2)c(O)c1)c1ccc(Cl)c(Cl)c1 1875323572 MKIQULWJOCDZKT-UHFFFAOYSA-N 461.309 3.922 0 50 JHAA COCC(COC)n1nc(-c2ccc(SC)cc2)nc1CCc1nc(-c2ccncc2)no1 1875349163 OXMWUBAGDMQRRI-UHFFFAOYSA-N 466.567 3.731 0 50 JHAA O=C(C[C@@H](O)c1ccc(Cl)cc1)NC1CCN(C(=O)C[C@H](O)c2ccc(Cl)cc2)CC1 1875379757 WGQGACTWZSULID-RTWAWAEBSA-N 465.377 3.648 0 50 JHAA CN(C)CCN(C)CCCNc1ccc(S(=O)(=O)NCC2CC(C(F)(F)F)C2)cc1Cl 2325823610 ZNYRCKPHYCPSNB-UHFFFAOYSA-N 485.016 3.502 0 50 JHAA COc1ccc(CCNC(=O)CN(c2ccccc2)S(=O)(=O)c2ccc(C)cc2)cc1OC 2174703 JKFUGGGBTDQVRB-UHFFFAOYSA-N 468.575 3.566 0 50 JHAA Cc1cccc(C)c1NC(=O)Cn1c(=O)n(Cc2ccc3c(c2)OCO3)c(=O)c2oc3ccccc3c21 8589155 OAWCRECEZXIYTQ-UHFFFAOYSA-N 497.507 3.942 0 50 JHAA O=C(C[C@]1(c2cccc(C(F)(F)F)c2)CC(=O)N(C2CC2)C1=O)N(CC1CC1)C[C@H]1CCCO1 12038968 SAPNJQCXFFDTFD-HYBUGGRVSA-N 478.511 3.672 0 50 JHAA CC[C@]1(C2CCN(Cc3ccc(NC(C)=O)s3)CC2)NC(=O)N(CCc2ccc(OC)cc2)C1=O 12199284 KETIEPYTHLYGJA-AREMUKBSSA-N 498.649 3.870 0 50 JHAA O=C1CN(C(=O)c2c(F)cccc2Cl)C[C@@H](OCc2ccccc2)CN1Cc1cccnc1 14531109 OLSFSSVCIBMFSI-FQEVSTJZSA-N 467.928 3.944 0 50 JHAA O=C(Cc1c[nH]c2ccccc12)N1CC(=O)N(C2CCCCC2)C[C@@H](OCc2ccncc2)C1 14531913 LSABQFAVJMJSMY-QHCPKHFHSA-N 460.578 3.694 0 50 JHAA COCCCN1C(=O)N(Cc2ccc(OC)cc2)C(=O)C12CCN(CC1CCCCC1)CC2 14537860 XTDDFWAJZNJMOE-UHFFFAOYSA-N 457.615 3.911 0 50 JHAA Cc1ccc(C[C@@]2(CCC(=O)N3CCN(Cc4cccc(Cl)c4)CC3)CCC(=O)N2)cc1 14963516 QUVZINSPGDNKIS-SANMLTNESA-N 454.014 3.964 0 50 JHAA COC(=O)c1ccc(OC(=O)NCCCCCCNC(=O)Oc2ccc(C(=O)OC)cc2)cc1 16134090 DZCNXIMEDDZPLO-UHFFFAOYSA-N 472.494 3.697 0 50 JHAA COC(=O)c1c(OCCc2ccsc2)cc(=O)n2c1CCN(Cc1cccc3cccnc13)CC2 19745569 SZBOWACXCAQTEI-UHFFFAOYSA-N 489.597 3.924 0 50 JHAA C[C@@H](C(=O)N1CCN(Cc2ccccc2)CC1)N(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O 19798508 VIAKTKMXVRNDPJ-QFIPXVFZSA-N 493.629 3.978 0 50 JHAA COCCNC(=O)[C@@H]1C[C@H](NCc2cccc(OCc3ccccc3)c2)CN1Cc1ccccc1 20271011 NPJYDCWEGGFDMO-XCZPVHLTSA-N 473.617 3.761 0 50 JHAA COC(=O)[C@@H]1C[C@H](NC(=O)Cc2c(C)nn(-c3ccccc3)c2C)CN1Cc1ccccc1Cl 64014987 NHXNDLZXUOQTMP-RDPSFJRHSA-N 480.996 3.617 0 50 JHAA Cc1cc(N2CCN(C(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)CC2)nc(N2CCOCC2)n1 67613290 ISMYHEFRAAWHPC-UHFFFAOYSA-N 484.910 3.648 0 50 JHAA O=C(CN1C(=O)N[C@H](c2ccccc2Cl)C2=C1COC2=O)Nc1cc(F)ccc1Cl 169758069 ZDHKEXCPAPUDHZ-GOSISDBHSA-N 450.253 3.648 0 50 JHAA O=C(CN1C(=O)N[C@H](c2ccccc2Cl)C2=C1COC2=O)Nc1ccc(C(F)(F)F)cc1 169758071 PQHIVOHXRQJLNA-GOSISDBHSA-N 465.815 3.875 0 50 JHAA O=C(NC1CCCC1)C1CCN(C(=O)c2ncn3c2CO[C@H](c2ccc(Cl)cc2)C3)CC1 169758636 GXESODBOCCSWPX-NRFANRHFSA-N 456.974 3.719 0 50 JHAA Cc1ccc2nc3c(cc2c1)CC1(C(=O)N(C)C(=O)N(C)C1=O)[C@@H]1C[C@H](Cc2ccccc2)CCN31 205992390 APDDBZFQGFATJW-RDPSFJRHSA-N 482.584 3.964 0 50 JHAA O=C(C1=CCCCC1)N1CCC([C@@]2(Cc3ccc(F)cc3)NC(=O)N(C[C@@H]3CCCO3)C2=O)CC1 299785693 LGPPSEASOYYPQP-WNCULLNHSA-N 483.584 3.577 0 50 JHAA O=C1CCc2cc(S(=O)(=O)NC(=O)c3cc4ccccc4n3Cc3ccccc3F)ccc2N1 916818918 YMJDRJYZXWQZRA-UHFFFAOYSA-N 477.517 3.832 0 50 JHAA O=C(c1cccc(CS(=O)(=O)C[C@H](O)c2ccccc2C(F)(F)F)c1)N1CCCCC1 920098122 YNPZRZPNRXWGPP-FQEVSTJZSA-N 455.498 3.980 0 50 JHAA COc1c(Br)ccc(F)c1CN[C@H](Cc1ccc(N=S(C)(C)=O)cc1)C(=O)O 2325877151 KLQBPAUVOPMHOI-QGZVFWFLSA-N 473.364 3.741 0 50 JHAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3c[nH]c4ccccc34)c(=O)n2[C@H]1c1ccc(C)cc1 823059 YRSHHMMVRRTOQC-VZIOXZNFSA-N 457.555 3.588 0 50 JHAA CCOc1ccc(NC(=S)N2CCN(c3cc4c(cc3F)c(=O)c(C(=O)O)cn4CC)CC2)cc1 1049589 NDOFRLHJFQJEGS-UHFFFAOYSA-N 498.580 3.776 0 50 JHAA O=C1c2ccccc2C(=O)N1CCc1nc2ccccc2c(=O)n1-c1nc2ccccc2s1 1115166 FJUGUPMGPNXKQQ-UHFFFAOYSA-N 452.495 3.834 0 50 JHAA COc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc(Cl)cc2)C2CCCCC2)cc1OC 1174954 CMWXYOCEMHJUJG-UHFFFAOYSA-N 481.014 3.997 0 50 JHAA CCCC[C@H](CC)CNC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc2c(c1)CCC(=O)N2 9611455 UHVYKTNURGVIEN-CYFREDJKSA-N 485.650 3.794 0 50 JHAA O=C(NCc1ccccc1)c1cn(C2CC2)cc(C(=O)N2CCN(c3ccccc3Cl)CC2)c1=O 11787244 YCJVXLXDGLFKQN-UHFFFAOYSA-N 490.991 3.729 0 50 JHAA Cc1cc(C(=O)N(C)[C@@H](Cc2ccccc2)C2CCN(C(=O)c3c(C)noc3C)CC2)n(C)n1 12449991 FTIXCTVMSLNBQI-QFIPXVFZSA-N 463.582 3.569 0 50 JHAA COC(=O)c1ccccc1NC(=S)N[C@@H](NC(=O)COc1ccccc1)C(Cl)(Cl)Cl 13482493 RBQHYBSCVAKXHE-QGZVFWFLSA-N 490.796 3.651 0 50 JHAA COc1ccc(S(=O)(=O)N(CC(=O)Nc2cccnc2)c2cc(C)cc(C)c2)cc1OC 14165642 NGEWAFIINBPKOA-UHFFFAOYSA-N 455.536 3.550 0 50 JHAA CC(=O)c1cccc(-c2cc3c(n(C)c2=O)CCN(C(=O)c2cccc(-n4cccn4)c2)C3)c1 14534173 KQLQEYPGBRSNRV-UHFFFAOYSA-N 452.514 3.639 0 50 JHAA COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)Nc3cc(OC)ccc3OC)cc2)cc1 16188699 WSQPYXQLUKZIOA-UHFFFAOYSA-N 456.520 3.790 0 50 JHAA COc1ccc(C(=O)COC(=O)[C@@H](C)N2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)cc1 18176578 VSOUUZWNSQCSGE-HSXQVLTLSA-N 495.531 3.702 0 50 JHAA COCCSc1ncc(-c2cccc(OC)c2)c([C@H]2CCCN(C(=O)c3cc(C)[nH]n3)C2)n1 20906516 RYOGYJLKSFCHFZ-SFHVURJKSA-N 467.595 3.942 0 50 JHAA CO[C@H]1O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]2[C@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1 25693948 CGMUHSNJRXPSSA-LUKJHSJDSA-N 490.508 3.923 0 50 JHAA in-vitro CCOC(=O)C1=C(C)[C@H]2[C@@H]3C(=O)N(c4ccc(OCC)cc4)C(=O)[C@@H]3[C@@]1(C)[C@@H]1C(=O)N(c3ccc(OCC)cc3)C(=O)[C@@H]21 239159543 MHVMSWYLOIBQDP-GFCCMJILSA-N 586.641 3.925 0 50 JHAA COc1ccccc1CCC(=O)NCCc1nnc(SC[C@H]2CCCO2)n1-c1ccccc1F 299774357 GTGHRGNUGMDXSC-LJQANCHMSA-N 484.597 3.978 0 50 JHAA CS(=O)(=O)c1ccc(N2CC[C@](F)(c3cccc(C(F)(F)F)c3)C2)c(S(C)(=O)=O)c1 1875309128 SLDBONPXOUOSRG-GOSISDBHSA-N 465.490 3.588 0 50 JHAA Cc1ccc(S(=O)(=O)N[C@@H](C(=O)Oc2cc3oc(=O)cc(C)c3cc2Cl)C(C)C)cc1 627936 VEBAWLNIFOXVDG-OAQYLSRUSA-N 463.939 3.972 0 50 JHAA O=C(NCc1ccco1)c1ccc2c(=O)n(-c3ccccc3)c(=O)n(Cc3cccc(F)c3)c2c1 8830027 WOSHYYPONPISFD-UHFFFAOYSA-N 469.472 3.863 0 50 JHAA O=C(c1ccc(N2CCC(N[C@@H](CCn3ccnc3)c3ccccc3)CC2)cc1)N1CCOCC1 12150919 PXXQJMQKMFNLMF-MHZLTWQESA-N 473.621 3.746 0 50 JHAA Cc1ccc(N2CCN(C(=O)c3cn(C4CC4)cc(C(=O)NC4CCCCC4)c3=O)CC2)cc1 12158046 MKDNKEFMDIRRRX-UHFFFAOYSA-N 462.594 3.517 0 50 JHAA CC(C)NC(=O)c1cn(Cc2ccccc2)cc(C(=O)N2CCN(c3cccc(Cl)c3)CC2)c1=O 12243026 DMLDDJZEKXOJOW-UHFFFAOYSA-N 493.007 3.651 0 50 JHAA CCOc1ccccc1CN1CCC([C@]2(CC)NC(=O)N(Cc3ccc4c(c3)OCO4)C2=O)CC1 12280502 DSCDQKDYCPDFAF-MHZLTWQESA-N 479.577 3.927 0 50 JHAA CCC(CC)CN1CCN(c2cccc3c2C(=O)N(C[C@@H]2COc4ccccc4O2)C3=O)CC1 15003126 STNUVXSDWRYRNV-HXUWFJFHSA-N 463.578 3.681 0 50 JHAA COCCn1cnc2sc3c(c2c1=O)CC[C@H](NCc1ccc(OC(F)(F)F)cc1)C3 20782050 NGDWZVHTSGGSMU-AWEZNQCLSA-N 453.486 3.650 0 50 JHAA O=S(=O)(Nc1ccccc1I)c1ccc(Br)cc1F 161859040 QJQDQTNSXYUROT-UHFFFAOYSA-N 456.074 3.994 0 50 JHAA COC(=O)[C@@H]1NC(c2ccc(F)cc2)(c2ccc(F)cc2)[C@H]2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@H]21 169617969 DLQSIFUJIGGGLC-YPAWHYETSA-N 496.897 3.812 0 50 JHAA COC(=O)c1c(N2CCC([C@@H]3CCCN(C(=O)[C@H]4CCC[C@H]4C)C3)CC2)nnc2c1CCC2 1875336731 LTHWBTZCECTXNQ-RLLQIKCJSA-N 454.615 3.643 0 50 JHAA COC(=O)c1cccnc1NCc1cn(Cc2nc3cc(F)ccc3n2-c2ccccc2)nn1 1875342320 KVDFVXHOIIGUAD-UHFFFAOYSA-N 457.469 3.598 0 50 JHAA Cc1nn(Cc2cn(Cc3cccc(C(=O)NC4CC5(CCC(C(=O)O)CC5)C4)c3)nn2)c(C)c1C 1875353658 BGVQXKKJUXODQH-UHFFFAOYSA-N 490.608 3.650 0 50 JHAA COc1ccc(S(=O)(=O)N(CC(=O)NCc2ccccc2)c2ccc(C)cc2)cc1OC 854481 DPSLEZKSFCCMNH-UHFFFAOYSA-N 454.548 3.524 0 50 JHAA CS(=O)(=O)N(CC(=O)Nc1ccccc1C(F)(F)F)c1ccc(Br)cc1 1099405 ZLWGPEMZYSLSPI-UHFFFAOYSA-N 451.264 3.873 0 50 JHAA Cc1c(Cl)c(C(F)(F)F)nn1CC(=O)Nn1c(C)nc2sc3c(c2c1=O)CC[C@H](C)C3 2779276 NIILOEHUCSXMEU-QMMMGPOBSA-N 473.908 3.839 0 50 JHAA CCOC(=O)c1c(NC(=O)CN(c2ccc(OCC)cc2)S(C)(=O)=O)sc2c1CCCC2 2837131 UFLKVJBIOOPSAD-UHFFFAOYSA-N 480.608 3.607 0 50 JHAA CC(C)[C@H](NC(=O)[C@H]1CCOC1)c1nnc2n1CCN(Cc1cccc(Oc3ccccc3)c1)CC2 11841216 MVKKOXPIMYCRPU-NVQXNPDNSA-N 489.620 3.979 0 50 JHAA CCO[C@H]1[C@H](NC(=O)CC)c2ccccc2C12CCN(Cc1ccc(OCCO)cc1)CC2 11967616 RVMUOKXHTJUTOJ-FTJBHMTQSA-N 452.595 3.578 0 50 JHAA O=C1c2cccc(N3CCN(CC4CCCCC4)CC3)c2C(=O)N1C[C@H]1COc2ccccc2O1 12038719 XBAWCHASNSPGMN-NRFANRHFSA-N 475.589 3.825 0 50 JHAA COc1ccccc1N1CCN(c2nc(CNC(=O)c3cccc(C)n3)nc3ccccc23)CC1 12158641 RUUYOPFPLVXELV-UHFFFAOYSA-N 468.561 3.598 0 50 JHAA CCN(CC)C(=O)[C@@H]1CCCN(Cc2ccc3c(NC(=O)C4CC4)c(C(=O)OC)sc3n2)C1 12191453 ZGQORTKRGSEFQI-MRXNPFEDSA-N 472.611 3.512 0 50 JHAA O=C1CC[C@@](CCC(=O)N2CCC[C@H](OCc3ccccc3)C2)(Cc2ccc3c(c2)OCO3)N1 12193615 QZWUVYRNFTZFBF-WXVAWEFUSA-N 464.562 3.595 0 50 JHAA COc1cccc(CO[C@H]2CN(CCc3ccccc3)C(=O)CN(C(=O)c3ccnc(Cl)c3)C2)c1 14536481 ZJSFEUATGCDLDG-DEOSSOPVSA-N 493.991 3.856 0 50 JHAA COC(=O)c1cccc(-c2cc(Cl)c3c(c2)C[C@H](CNC(=O)CCn2ccc(C)n2)O3)c1 14879244 QMTNQFFSCBITAN-HXUWFJFHSA-N 453.926 3.809 0 50 JHAA CCOC(=O)N1CCN(C(=O)c2ccc(N3CCC(N4CCC[C@@H]4c4nccs4)CC3)cc2)CC1 15000236 AJARUBFNURIKSH-HSZRJFAPSA-N 497.665 3.863 0 50 JHAA CC(=O)N1c2ccc(S(=O)(=O)N3CCC[C@@H](C(=O)Nc4cc(C)cc(C)c4)C3)cc2C[C@H]1C 15943440 ZNOAYIBUHQKWSP-UYAOXDASSA-N 469.607 3.640 0 50 JHAA C=CC(=O)N[C@H](NC(=S)Nc1ccccc1I)C(Cl)(Cl)Cl 19800798 FFXFGIKBIHBRNR-SNVBAGLBSA-N 478.570 3.576 0 50 JHAA CCN(CC)C(=O)c1sc(NC(=S)N2CCN(c3ccc(O)cc3)CC2)c(C(=O)OC)c1C 20568607 NVJHPGIOCSWECR-UHFFFAOYSA-N 490.651 3.550 0 50 JHAA CCC[C@@]1(C2CCN(C(=O)c3cc(C)nc4ccccc34)CC2)NC(=O)N(C[C@H]2CCCO2)C1=O 20600613 GAFMGRVMUKECEF-HRFSGMKKSA-N 478.593 3.665 0 50 JHAA CS(=O)(=O)Nc1ccc(C2=NN(S(=O)(=O)c3cccc(F)c3)[C@H](c3ccccc3F)C2)cc1 170618281 AGSQHOCIUCUBOD-QFIPXVFZSA-N 491.541 3.876 0 50 JHAA O=C(Oc1cccc(N2C(=O)[C@@H]3CCCC[C@H]3C2=O)c1)[C@@H]1CC(=O)N(c2ccc(Cl)cc2)C1 226402691 MKFQZZUNITVXOB-IPHXSNPTSA-N 466.921 3.978 0 50 JHAA COCCCN1C(=O)[C@H]2[C@@H](C1=O)[C@@H]1C=C(C)c3cc(C)ccc3N1[C@H]2C(=O)c1cccs1 245255423 HQHONMSTDOVYEZ-JKLQHZFJSA-N 450.560 3.551 0 50 JHAA CN1C(=O)[C@@H]2[C@H](Cc3ccccc3)N[C@]3(C(=O)N(Cc4ccccc4Cl)c4ccccc43)[C@H]2C1=O 248065169 VZVLDZHHXJSNSA-JTHZHXAOSA-N 485.971 3.528 0 50 JHAA CC(C)ON1C(=O)[C@H]2[C@@H](C1=O)[C@@H]1O[C@H]2[C@H]2[C@@H]1[C@@]1(Cl)C(Cl)=C(Cl)[C@@]2(Cl)C1(Cl)Cl 254446288 ZNFJTRHVTMNMAF-YSLFSOKJSA-N 496.001 3.787 0 50 JHAA COC(=O)COc1ccc([C@@H]2CC(=O)Oc3c2c(C)cc2oc(=O)c4c(c32)CCC4)cc1OC 263584746 ADGBIYZPKWTEMK-KRWDZBQOSA-N 464.470 3.592 0 50 JHAA biogenic COCCCN(C[C@H]1CCCN2CCCC[C@H]12)C(=O)CCCc1nc(O)c2ccccc2n1 409413625 DBCIGBARQCZUPZ-NFBKMPQASA-N 454.615 3.788 0 50 JHAA biogenic CN(C)Cc1cc(-c2noc(Cc3ccc(S(=O)(=O)N4CCCCC4)cc3)n2)ccc1F 2325850272 SBAUDDFCBIAFKW-UHFFFAOYSA-N 458.559 3.703 0 50 JHAA CN(c1ccc(C(=O)N2CCN(c3ccccc3F)CC2)cc1)S(=O)(=O)c1ccccc1 916480 DUSYUKZOYRFIOP-UHFFFAOYSA-N 453.539 3.613 0 50 JHAA Cc1nn(Cn2cc(Cl)cn2)c(C)c1NC(=O)c1ccn(COc2ccc(Cl)cc2)n1 2786677 IZVGPBOCAFXNDD-UHFFFAOYSA-N 460.325 3.994 0 50 JHAA CC(=O)NC1=NN(C(C)=O)[C@]2(S1)C(=O)N(Cc1ccc(Cl)cc1Cl)c1ccccc12 8828121 OXDMPELNJGKIBR-HXUWFJFHSA-N 463.346 3.695 0 50 JHAA CCOC(=O)c1c(NC(=O)[C@H]2CCCN2S(=O)(=O)c2ccccc2)sc2c1CCCC2 9334290 JHHZBUURXSUUBR-QGZVFWFLSA-N 462.593 3.595 0 50 JHAA O=C(Cc1cccc(C(F)(F)F)c1)N1CCC2(CC1)C[C@H]2C(=O)N1CCN(c2ccccn2)CC1 12037178 DIRQCVIOJSVGHK-NRFANRHFSA-N 486.538 3.620 0 50 JHAA CCOc1ccccc1N1CCN(C(=O)c2cn(C3CCCC3)cc(C(=O)NCC(C)C)c2=O)CC1 12097376 AYQASZIIPLXVRH-UHFFFAOYSA-N 494.636 3.710 0 50 JHAA CCC[C@@]1(C2CCN(C(=O)Cc3ccc4ccccc4c3)CC2)NC(=O)N(C[C@H]2CCCO2)C1=O 12161468 ZVPQULHNEAUIQU-YWEHKCAJSA-N 477.605 3.891 0 50 JHAA COc1ccc(C[C@@]2(CCC(=O)N3CCN(C4CCCCC4)C(=O)C3)CCC(=O)N2)c2ccccc12 12453664 JWLXIBOABPFQLK-LJAQVGFWSA-N 491.632 3.823 0 50 JHAA O=C(NCc1nccs1)c1nn(CC2CC2)c2c1CN(C(=O)c1cc3ccccc3o1)CC2 14742058 YQUQRSKMOWKSEA-UHFFFAOYSA-N 461.547 3.624 0 50 JHAA COCCN1C(=O)N[C@@](Cc2cccc(OC)c2)(C2CCN(Cc3cc(C)cc(C)c3)CC2)C1=O 14957060 CCWKWPVAFDPZHT-NDEPHWFRSA-N 479.621 3.704 0 50 JHAA CN(Cc1nc(-c2ccccc2)no1)C1CCN(c2ccc(C(=O)N3CCC[C@@H](CO)C3)cc2)CC1 14969831 XJCRTJDJKLQFAB-OAQYLSRUSA-N 489.620 3.682 0 50 JHAA COc1ccccc1[C@@H]([C@H](O)C(=O)c1c[nH]c2ccccc12)N1CCN(c2ccccn2)CC1 15017762 JYXMDXDJCVFHGL-BDYUSTAISA-N 456.546 3.679 0 50 JHAA Cc1cc(-c2cc(C(=O)N3CCN(S(C)(=O)=O)CC3)c3cc(Cl)ccc3n2)c(C)s1 16392449 WOGIZXWHILBNTI-UHFFFAOYSA-N 464.012 3.951 0 50 JHAA COc1cccc(C(=O)COC(=O)[C@H](C)N2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)c1 18041763 XPMIZQLTCDRIFE-DNTUSOGLSA-N 495.531 3.702 0 50 JHAA COc1ccc([C@@H]2Nn3c(nnc3-c3ccccc3)S[C@H]2C(=O)NC[C@H]2CCCO2)cc1Cl 245311704 QNYHWSZUPKZAQA-LSTHTHJFSA-N 485.997 3.661 0 50 JHAA COC(=O)C[C@@]1(CCNc2ncnc3sc(I)cc23)CC1(F)F 1875341064 DUDWDPLDDDTXHE-ZDUSSCGKSA-N 453.252 3.686 0 50 JHAA Cc1cnn(C2CCN(C(=O)C(=O)N[C@@H](c3cc(Cl)ccc3Cl)[C@H]3CCOC3)CC2)c1 2325820239 IYXSENQIHYOCRR-MGPUTAFESA-N 465.381 3.556 0 50 JHAA CCOC(=O)c1c(NC(=O)COC(=O)CNC(=O)c2ccc(Cl)cc2)sc2c1CC[C@@H](C)C2 1778952 RCGRYCSWLYWROJ-CYBMUJFWSA-N 492.981 3.615 0 50 JHAA CCc1ccccc1NC(=O)[C@@H](OC(=O)c1ccccc1)[C@@H](OC(=O)c1ccccc1)C(=O)O 1782184 FEGRICRXWLLHQI-FCHUYYIVSA-N 461.470 3.723 0 50 JHAA CC1=C(C(=O)OCCOc2ccccc2)[C@H](c2ccccc2I)NC(=O)N1C 2801478 LGOBMNNUIWFUNU-IBGZPJMESA-N 492.313 3.884 0 50 JHAA O=C(CN1C(=O)[C@]2(SCC(=O)N2c2cccc(Cl)c2)c2ccccc21)NCCc1ccccc1 8595343 BNOKFYNGEYLSDO-AREMUKBSSA-N 492.000 3.978 0 50 JHAA CC[C@H](Sc1nc(SC)ns1)C(=O)N[C@H](CSCc1ccccc1)C(=O)OC 9595032 CABIYXNLKYUSDS-KGLIPLIRSA-N 457.668 3.722 0 50 JHAA CCc1ccc(CN2CCC([C@]3(CC)NC(=O)N(C[C@@H]4COc5ccccc5O4)C3=O)CC2)o1 12003559 RJVJVBNBJJWFIO-RLWLMLJZSA-N 467.566 3.595 0 50 JHAA COc1ccccc1CCn1cnc2sc3c(c2c1=O)CC[C@H](NCc1cc(C2CC2)[nH]n1)C3 14999110 ZBYLLYYCPBNANY-SFHVURJKSA-N 475.618 3.957 0 50 JHAA O=C1[C@H]2CC=CC[C@H]2C(=O)N1c1cccc(OS(=O)(=O)c2ccc(Br)cc2)c1 18148858 PZCFGOQVLSPAAZ-HDICACEKSA-N 462.321 3.672 0 50 JHAA CCOC(=O)c1c(NC(=O)CN(Cc2ccccc2)Cc2ccccc2)sc(C(N)=O)c1C 20168010 XPZIHNJWPXICJX-UHFFFAOYSA-N 465.575 3.973 0 50 JHAA CC(C)(C)OC(=O)[C@H]1N(S(=O)(=O)c2ccc(OCc3ccccc3)cc2)CCC[C@]1(C)O 44124249 VNPIGLWFKCSYGI-QPPBQGQZSA-N 461.580 3.511 0 50 JHAA Cc1nc(N2CCN(C(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)CC2)cc(-n2ccnc2)n1 67604769 LRDPVDWPGYJZPS-UHFFFAOYSA-N 465.867 3.997 0 50 JHAA COc1ccc([C@H](CC(=O)Nc2cc(OC)c(OC)c(OC)c2)c2c(O)cc(C)oc2=O)cc1 253471671 WZGKXWLCISWALH-SFHVURJKSA-N 469.490 3.849 0 50 JHAA O=S(=O)(N[C@@H]1C[C@@H](C(F)(F)F)C[C@@H](C(F)(F)F)C1)c1ccc(Cl)c(-c2nn[nH]n2)c1 1875334283 IRHKSDPIILOMKZ-BRPSZJMVSA-N 477.818 3.708 0 50 JHAA COC(=O)c1c(NC(=O)COc2cccc(Br)c2)sc2c1[C@H](C(=O)OC)CC2 729988 ZZFMMYAYNKOURJ-GFCCVEGCSA-N 468.325 3.518 0 50 JHAA O=C(c1cccc(S(=O)(=O)N2CCN(c3ccccc3)CC2)c1)N1CCCc2ccccc21 969223 QCNCHPUMDFGFPU-UHFFFAOYSA-N 461.587 3.791 0 50 JHAA Cc1ccc(S(=O)(=O)N2C(=O)CC[C@@H]2c2nc(-c3ccc(Br)cc3)no2)cc1 2858852 OJGSLMDQRJENCD-MRXNPFEDSA-N 462.325 3.860 0 50 JHAA COc1ccc(S(=O)(=O)N(CC(=O)NCCSCc2ccccc2)c2ccccc2)cc1 2980093 OPYYOZZCGOFMSC-UHFFFAOYSA-N 470.616 3.940 0 50 JHAA COC(=O)[C@H](C)N1C(=O)S/C(=C/c2ccc(OCc3cccc(C(=O)O)c3)c(OC)c2)C1=O 9323394 AEYZLJFVCQFXSX-MDBUFAAASA-N 471.487 3.570 0 50 JHAA CCOC(=O)N1CCC(NC(=O)[C@@H]2CC23CCN(Cc2ccc(Oc4ncccn4)cc2)CC3)CC1 11972891 AXWJGECVPKGFQP-QHCPKHFHSA-N 493.608 3.608 0 50 JHAA Cc1nc(CC(=O)N2CCc3c(cnc(C)c3CNC(=O)/C=C/c3cccs3)C2)cs1 12134448 GCJKHRLKQRUCKS-AATRIKPKSA-N 452.605 3.673 0 50 JHAA CCC[C@@]1(C2CCN(Cc3cc4ccccc4[nH]3)CC2)NC(=O)N(CC[C@H]2CCCN2C)C1=O 12190800 KRMAJSRADMGBPZ-KCWPFWIISA-N 465.642 3.955 0 50 JHAA O=C(N[C@@H]1CCN(Cc2ccccc2)C1)c1cn(C2CCCC2)cc(C(=O)N2CCCCC2)c1=O 12327663 MYNGOHSPFLAYLV-JOCHJYFZSA-N 476.621 3.594 0 50 JHAA CCn1ncc(-c2ccnc3c(C(=O)N4CC[C@H](C(F)(F)F)n5nc(C)cc54)cnn23)c1C 13644740 UQLSAYQKORIIEW-QGZVFWFLSA-N 458.448 3.580 0 50 JHAA CC(C)NS(=O)(=O)c1cc(N[C@H](C)Cc2cccnc2)cc(C(=O)NC2Cc3ccccc3C2)c1 14733290 VXFVQCAILHHADX-LJQANCHMSA-N 492.645 3.709 0 50 JHAA CCS(=O)(=O)Nc1cc(C(=O)NC[C@H](C)Oc2cccnc2)c2c(c1)nc(-c1ccccc1)n2C 14993318 CQNVSUBARVUMFF-KRWDZBQOSA-N 493.589 3.594 0 50 JHAA COC(=O)c1cc(CNC(=O)c2ccccc2F)cc(NS(=O)(=O)c2cccc3cccnc23)c1 14996727 VVOKJXKXSSIZKI-UHFFFAOYSA-N 493.516 3.891 0 50 JHAA COc1cc2nc(N(C)C)c(CN(CCN(C)C)C(=O)CC3CCCC3)cc2c(OC)c1OC 15000847 RCPSRKJUZPHKBQ-UHFFFAOYSA-N 472.630 3.797 0 50 JHAA COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)Nc2ccc(F)cc2)cc1OC 15685341 BYEAWOLLYNQADJ-UHFFFAOYSA-N 472.538 3.715 0 50 JHAA COc1ccc(NC(=O)C23C[C@@H]4C[C@H](C2)CC(n2cnc(Br)n2)(C4)C3)c(OC)c1 18172673 RHQXTCPJTIAMAT-ZXPDZVFASA-N 461.360 3.992 0 50 JHAA Cc1cccc(CN2CCN(C(=O)c3cn(CC(C)C)cc(C(=O)NCCC(C)C)c3=O)CC2)c1 20110092 LOPOYEHWKBBUDP-UHFFFAOYSA-N 480.653 3.547 0 50 JHAA CC(C)[C@H](C(=O)N[C@H]1CC2(CCN(C)CC2)Oc2ccccc21)n1nnc(-c2ccccc2)n1 195607469 PMXJNZVBXMAYSW-JTHBVZDNSA-N 460.582 3.642 0 50 JHAA COc1cc([C@@H]2[C@H](C(=O)Nc3ccccc3)C(=O)C[C@](C)(O)[C@H]2C(=O)Nc2ccccc2)ccc1O 245227322 BTFGJIULZXAVOG-NXNJFABFSA-N 488.540 3.718 0 50 JHAA CC(=O)N1CCC2(CC1)CC(=O)c1ccc3c(c1O2)[C@@H](c1cc(F)c(F)c(F)c1)CC(=O)O3 252498173 QVZRVIYAYVIHKP-OAHLLOKOSA-N 459.420 3.891 0 50 JHAA CCOC(=O)[C@@H]1CC[C@@H]2[C@@H]3CC[C@]4(OC(C)=O)C[C@H](OC(C)=O)CC[C@]4(C(=O)O)[C@H]3CC[C@@]12C 257350016 UBMMRXIZAPNXIB-JDOTZJKTSA-N 478.582 3.891 0 50 JHAA COC(=O)C[C@H](c1ccc(-c2ccc(C(C)=O)cc2)o1)c1c(O)n(CCc2cnc[nH]2)c(C)cc1=O 888088994 BFWZEWHFEWYBNW-OAQYLSRUSA-N 489.528 3.986 0 50 JHAA Cc1c[nH]c2ncc(C(=O)N3CCCC[C@@H](C4CN(C(=O)c5cncc(Cl)c5)C4)C3)cc12 1875358986 POMPRQNREVYPAO-MRXNPFEDSA-N 451.958 3.934 0 50 JHAA Cn1ncc2c1CC[C@H](C(F)(F)F)N2C(=O)c1cn(-c2ccc(Br)cc2Cl)nn1 2325828583 LLQLYJKKCGCBFZ-OAHLLOKOSA-N 489.683 3.941 0 50 JHAA CC(C)[C@@H](NC(=O)c1ccccc1Cl)C(=O)N[C@@H]1CCc2cc(Br)ccc2NC1=O 2325851048 NPZUKSWFYWXOIS-RTBURBONSA-N 492.801 3.927 0 50 JHAA CC[C@H](C)C[C@@H](NC(=O)c1ccc(NS(=O)(=O)c2ccc(Br)s2)cc1)C(=O)O 2325852140 UQAUULKHVRXYQG-SMDDNHRTSA-N 489.413 3.931 0 50 JHAA COc1ccc(Br)cc1[C@@H]1Nc2ccccc2C(=O)N1NC(=O)c1ccncc1 669613 WSRSERWOJPVGCP-LJQANCHMSA-N 453.296 3.764 0 50 JHAA CCOC(=O)c1sc(NC(=O)CSc2nc(-c3ccccc3)n[nH]2)c(C(=O)OCC)c1C 2179289 KCPNCFHDGFONEN-UHFFFAOYSA-N 474.564 3.926 0 50 JHAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3F)c(=O)n2[C@@H]1c1ccc(Cl)cc1 2262049 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3.975 0 50 JHAA CCNc1ccc(C(=O)OCC)cc1NS(=O)(=O)c1cc2c(cc1Cl)N(C(C)=O)CC2 2325841112 DCNXBGRUKVYJQF-UHFFFAOYSA-N 465.959 3.658 0 50 JHAA C[C@H](NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 8660761 JPFVMXRPOCQYFR-NSDYXAQKSA-N 488.635 3.604 0 50 JHAA CCS(=O)(=O)Nc1cccc(N2CCC(NCc3cnn(-c4cccc(F)c4)c3)CC2)c1 11785284 FDGMUCRXFOOZBE-UHFFFAOYSA-N 457.575 3.532 0 50 JHAA Cn1cc(CN2CCC3(CC2)C[C@H]3C(=O)Nc2cccc(N3CCNC3=O)c2)c2ccccc21 11790470 XKTNOUWPGBLARU-QHCPKHFHSA-N 457.578 3.949 0 50 JHAA COc1ccc2c(C)nc(N3CCC[C@H](C(=O)NCCc4ccc(OC)c(OC)c4)C3)nc2c1 11813579 RLGPENAPXRMLBK-IBGZPJMESA-N 464.566 3.539 0 50 JHAA CCn1nc(C(=O)N2CCN(c3ccccc3)CC2)c2c1CCN(C(=O)c1ccc3cc[nH]c3c1)C2 14733864 GCZBVQCEMFMNOE-UHFFFAOYSA-N 482.588 3.545 0 50 JHAA Cc1nn(-c2ccccc2)c(C)c1CC(=O)N1CCc2c(c(C(=O)N(C)C)nn2Cc2ccccc2)C1 14745919 VVJFVIDEHIVSHJ-UHFFFAOYSA-N 496.615 3.563 0 50 JHAA C[C@H](Oc1cccc(Cl)c1)C(=O)NC[C@@H]1Cc2cc(-c3ccc(C(N)=O)cc3)ccc2O1 14881828 FOSZYUAVTYGUGF-NYHFZMIOSA-N 450.922 3.993 0 50 JHAA Cc1nn(C)c(C)c1NS(=O)(=O)c1c(Cl)cc(-c2ccnc(N3CCNCC3)c2)cc1Cl 39309993 XMBSZPZJLPTFMV-UHFFFAOYSA-N 495.436 3.616 0 50 JHAA in-vivo COc1ccccc1N1CCN([C@@H]2CCCC[C@H]2NS(=O)(=O)c2ccc(Cl)cc2)CC1 58085855 JJAXLEWDBLIFSO-NHCUHLMSSA-N 464.031 3.760 0 50 JHAA O=C(COC(=O)C1CCC(N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C2)CC1)c1ccc(Br)cc1 100888531 LKJVTYWUUIVUMR-YCKHJCPCSA-N 486.362 3.541 0 50 JHAA CCOC(=O)c1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@@H](c4ccc(OC)cc4)[C@H]3C2=O)cc1 101880064 BVKWTDPJMPEXCZ-TZRRMPRUSA-N 472.497 3.923 0 50 JHAA CS(=O)(=O)Nc1ccc(C2=NN(S(=O)(=O)c3cccc(F)c3)[C@@H](c3cccs3)C2)cc1 170618133 DSMCRVHBMUPFBE-LJQANCHMSA-N 479.580 3.799 0 50 JHAA O=C1[C@@H]2[C@H](Cc3ccccc3)N[C@@H](c3cccnc3)[C@@H]2C(=O)N1c1ccc(Br)cc1 226933405 JGAFSLQGKQERLF-CBPXPLCBSA-N 462.347 3.906 0 50 JHAA COc1ccc([C@@H]2CC(c3ccc(C)cc3)=NN2C(=O)CN2N=N[C@H]3C(=O)N(c4ccc(C)cc4)C(=O)[C@H]32)cc1 239174018 PCYNKWCZNZLSDF-ITHJLQSDSA-N 536.592 3.983 0 50 JHAA Cc1ccc(C)c(C(=O)COC(=O)c2ccccc2N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@H]45)[C@H]3C2=O)c1 239433938 YTYVWKQNBOUIQA-LLPUKQBRSA-N 455.510 3.901 0 50 JHAA COC(=O)c1c(OCCc2cccs2)cc(=O)n2c1CCN(Cc1cc(F)cc(F)c1)CC2 299757802 JNWCWVPYTMIJMZ-UHFFFAOYSA-N 474.529 3.654 0 50 JHAA O=C(c1cccc(-n2cnnc2)n1)N1CCCCN2CCCC[C@H]2CCc2cccc(c2)OCC1 1857697197 JWYLYZYBCWKOGE-QHCPKHFHSA-N 474.609 3.764 0 50 JHAA O=C(N=c1ccn(-c2ncccc2C(F)(F)F)[nH]1)N[C@@H]1CCN(c2ccc(F)c(Cl)c2)C1 1875307833 MKMCLZLAMYWARL-GFCCVEGCSA-N 468.842 3.901 0 50 JHAA CN1CCCN(S(=O)(=O)c2cccc(NC(=O)N[C@@H]3CC[C@H](c4ccc(F)cc4)C3)c2)CC1 1875327566 ZNYUFYHOUBKBCY-SIKLNZKXSA-N 474.602 3.610 0 50 JHAA Cc1nc2ccc(-n3cc(CCCCC(=O)N4CC5(CCOCC5)C[C@@H]4CC(=O)O)nn3)cc2s1 1875354461 WUJZWNPERRHZQJ-FQEVSTJZSA-N 497.621 3.771 0 50 JHAA Cc1c[nH]c2ncc(C(=O)N[C@H]3[C@H](CNc4cc(=O)n5ccccc5n4)CCC34CCC4)cc12 1875360858 MMAIWQALRNQBHS-SBUREZEXSA-N 456.550 3.670 0 50 JHAA O=C(N[C@@H](CNC(=O)[C@@H]1CCCc2n[nH]cc21)c1ccc2ccccc2c1)c1cncc(F)c1 1875361642 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0 50 JHAA COc1ccc([C@@]2(CC(=O)N(CC3CC3)C[C@@H]3CCCO3)CC(=O)N(CCC(C)C)C2=O)cc1 11967654 MPVMSWRTOQUUNR-WNCULLNHSA-N 470.610 3.546 0 50 JHAA COC(=O)c1ccccc1C(=O)N1CCC2(CC1)C[C@@H]2C(=O)NCCc1c[nH]c2ccccc12 11997493 YCMHDIHLHAKJOO-JOCHJYFZSA-N 459.546 3.556 0 50 JHAA COc1ccc([C@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C/c4ccccc4Cl)c(=O)n32)cc1 12294051 CLEBCDFIYKXZFN-IMEWXKHHSA-N 482.989 3.849 0 50 JHAA CCc1ccc(CNc2cc(C(=O)NCCn3ccnc3)cc(S(=O)(=O)Nc3ccccc3)c2)o1 14533987 CCMJLJFYQSTOSE-UHFFFAOYSA-N 493.589 3.881 0 50 JHAA COc1ccc(CN2C[C@@H](OCc3ccncc3)CN(Cc3ccc(C)s3)CC2=O)cc1 14732256 PEWLMKDIIREVLB-QHCPKHFHSA-N 451.592 3.890 0 50 JHAA COc1cc(OC)c(CN2CCC3(CC[C@H](CNC(=O)c4cccc(F)c4)O3)CC2)c(OC)c1 14883013 OJTMBCSBGVXUJX-HXUWFJFHSA-N 472.557 3.795 0 50 JHAA Cc1nc(CN(C)C(=O)C[C@@]2(c3ccccc3F)CC(=O)N(C3CCCCC3)C2=O)cs1 14961435 USJYNRGRMOOOBX-DEOSSOPVSA-N 457.571 3.969 0 50 JHAA COCc1c(C(=O)N2CCN(Cc3ccccc3)CC2)c(=O)cc(C)n1CC1CCCCC1 14979526 DQFVJWONPQKZER-UHFFFAOYSA-N 451.611 3.841 0 50 JHAA CCN(CC)C(=O)[C@@H]1CCCN(Cc2ccc3c(c2)CN(Cc2ccc4c(c2)OCCO4)CCO3)C1 55281769 LUOGLAAMXIHFBW-XMMPIXPASA-N 493.648 3.933 0 50 JHAA Cc1cccc2c1CCN2C(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(Br)cc2)C1 195734699 JCJHYCRJTPLTPD-MRXNPFEDSA-N 463.397 3.748 0 50 JHAA CCCC[C@H](C(=O)OCC(=O)c1ccc(Cl)cc1)N1C(=O)[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@H]34)[C@H]2C1=O 239339192 LUVMLAFXFMGZBS-BIEJKCODSA-N 455.938 3.678 0 50 JHAA CC(C)NC(=O)c1cn(C2CCCC2)cc(C(=O)N2CCN(c3cccc(Cl)c3)CC2)c1=O 299779757 VIJSXSJTFRWOND-UHFFFAOYSA-N 471.001 3.717 0 50 JHAA CC(C)(C)OC(=O)[C@H]1CSCCN1S(=O)(=O)Cc1ccc(Br)cc1Cl 2325877650 WKGSVHJDPJIQJY-CQSZACIVSA-N 470.838 3.691 0 50 JHAA COc1ccc(Br)cc1[C@H]1Nc2ccccc2C(=O)N1NC(=O)c1ccncc1 669611 WSRSERWOJPVGCP-IBGZPJMESA-N 453.296 3.764 0 50 JHAA O=C(COC(=O)[C@@H]1CC(=O)N(Cc2ccccc2Cl)C1)c1ccc(Br)cc1 1147883 DQGWFUSCXOQMIV-OAHLLOKOSA-N 450.716 3.877 0 50 JHAA Cc1ccccc1C[C@@]1(C2CCN(C(=O)C3(C)CCCCC3)CC2)NC(=O)N(CCCN(C)C)C1=O 12036540 JUHIMPQSJZOFRT-LJAQVGFWSA-N 496.696 3.989 0 50 JHAA Cn1nc(C(=O)N2CCc3ccccc3C2)c2c1CC[C@@H](NCC1(c3ccccc3)CCOCC1)C2 14533983 DEROCWOWPCMUSS-RUZDIDTESA-N 484.644 3.814 0 50 JHAA Cn1c2c(cc(-c3csc4ccccc34)c1=O)CN(C(=O)Cn1cnc3ccccc3c1=O)CC2 14741617 QWWPJRPXRPJIOP-UHFFFAOYSA-N 482.565 3.562 0 50 JHAA CC(C)C[C@H](N[C@H]1CCc2c(sc3ncn(Cc4cccc(C(F)(F)F)c4)c(=O)c23)C1)C(N)=O 14889236 LVFKSDMNAZKPHI-WMZOPIPTSA-N 492.567 3.872 0 50 JHAA O=C(NC[C@H]1COCCO1)c1cc2cc(C3(O)CCN(Cc4ccc(Cl)cc4)CC3)ccc2o1 14971121 DJZJUGDWCQRHLG-QFIPXVFZSA-N 484.980 3.715 0 50 JHAA Cc1cc(S(=O)(=O)NCC(C)C)ccc1OCC(=O)N1CCC(Cc2ccccc2)CC1 16393383 QIVJDGAGXWFJKZ-UHFFFAOYSA-N 458.624 3.789 0 50 JHAA CCOc1ccc(N(CC(=O)Nc2ccc3c(c2)OCCO3)S(=O)(=O)c2ccc(F)cc2)cc1 16426018 SBLGTLVAPNLDQJ-UHFFFAOYSA-N 486.521 3.830 0 50 JHAA CCCCN(Cc1ccccc1)Cc1ccc(C(=O)NCC2(N3CCOCC3)CCCCC2)c(=O)[nH]1 20782817 QYONBIIQYSUHJC-UHFFFAOYSA-N 494.680 3.942 0 50 JHAA CN1CCN(Cc2cc(-c3ccc(F)cc3)ccc2OCC(=O)N(C)Cc2ccco2)CC1 20785339 MKFFWISHRYWBCR-UHFFFAOYSA-N 451.542 3.871 0 50 JHAA C[C@@H](NC(=O)C1CCN(C(=O)c2ncn3c2CO[C@@H](c2ccccc2)C3)CC1)c1ccccc1 169758717 MRBSEWSQWAMPEE-NTKDMRAZSA-N 458.562 3.884 0 50 JHAA CN(CC(=O)N1N=C2/C(=C\c3ccccc3)CCC[C@@H]2[C@@H]1c1ccccc1)[C@H]1CCS(=O)(=O)C1 253397652 OHIWJTHDIWJJIJ-UBQNMUSLSA-N 477.630 3.929 0 50 JHAA CCOc1ccccc1N(CC(=O)N1CCN(c2ccccc2)CC1)S(=O)(=O)c1ccc(C)cc1 634497 WALLJSUATMVJOC-UHFFFAOYSA-N 493.629 3.938 0 50 JHAA COC(=O)c1c(NC(=O)COc2ccc(C)cc2Br)sc2c1[C@@H](C(=O)OC)CC2 729955 NMAJCDQKNRVAOR-NSHDSACASA-N 482.352 3.826 0 50 JHAA COc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)NC[C@@H]4CCCO4)c(Cl)c3n2)cc1 848564 VKGVDYJGLPHZFO-ZDUSSCGKSA-N 454.836 3.986 0 50 JHAA O=S(=O)(Nc1cccc(Cl)c1)c1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1 1138392 BNQWHBSLHQJNFD-UHFFFAOYSA-N 480.951 3.713 0 50 JHAA Cc1ccc(NC(=O)CN(c2c(C)n(C)n(-c3ccccc3)c2=O)S(=O)(=O)c2ccccc2)cc1 1194062 QSURHBGKHUFHAJ-UHFFFAOYSA-N 490.585 3.627 0 50 JHAA CCN(CC)S(=O)(=O)c1cc(C(=O)Nc2ccc(C(C)=O)cc2)ccc1Br 1230404 ZXFYWYOORXXCRI-UHFFFAOYSA-N 453.358 3.935 0 50 JHAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc4ccccc34)c(=O)n2[C@@H]1c1ccccc1OC 2992385 ODUBQXJLLRNWAY-QKSFETHESA-N 484.577 3.960 0 50 JHAA O=C(Nc1ccc2ccccc2c1)c1ccc2c(c1)C(=O)N(N1C(=O)c3ccccc3C1=O)C2=O 8405123 ABWRLSHIEJOGOU-UHFFFAOYSA-N 461.433 3.899 0 50 JHAA COc1ccc(-n2c(=O)c3sc4ccccc4c3n(CC(=O)NCc3ccccc3)c2=O)cc1 8603940 VPDYMCIASRXZLS-UHFFFAOYSA-N 471.538 3.692 0 50 JHAA CCC[C@]1(C2CCN(C(=O)c3cn4ccsc4n3)CC2)NC(=O)N(CCc2cccs2)C1=O 11784529 MMYRJJRJCPXRBW-HSZRJFAPSA-N 485.635 3.643 0 50 JHAA COC(=O)c1cc(CNC(=O)Cc2ccccc2C)cc(NS(=O)(=O)c2cccs2)c1 11790046 JUPSQLXXEOBNNN-UHFFFAOYSA-N 458.561 3.503 0 50 JHAA O=C(c1ccccc1C(F)(F)F)N1CCN(c2cccc3c2C(=O)N(Cc2cccnc2)C3=O)CC1 11790337 KUGCXASBNRQQJT-UHFFFAOYSA-N 494.473 3.859 0 50 JHAA O=C([C@H]1C[C@@H]2C=C[C@H]1C2)N1CCC([C@]2(c3ccccn3)NC(=O)N(CCc3cccs3)C2=O)CC1 12213113 DOUXQTABLVQOSK-BZACTLBSSA-N 490.629 3.584 0 50 JHAA COCCCNC(=O)[C@@H]1C[C@H](COc2ccc3c(c2)CCC3)CN(CCc2ccccc2)C1 14741252 OKPLIAHYRJDWEJ-JYFHCDHNSA-N 450.623 3.888 0 50 JHAA CSc1ccc(CN2C[C@H](Sc3nc(C)cc(C)n3)C[C@H]2C(=O)N2CCCN(C)CC2)cc1 14992604 SHZBNSQYWUITJP-PKTZIBPZSA-N 485.723 3.715 0 50 JHAA O=C(NC[C@H]1CCCO1)c1cc2cc(C3(O)CCN(Cc4cccc(F)c4)CC3)ccc2o1 14995597 UUHBMVTVLAYUOU-JOCHJYFZSA-N 452.526 3.964 0 50 JHAA Cn1cc(CCN[C@@H]2CCc3c(sc4ncn(CCc5cccc(Cl)c5)c(=O)c34)C2)cn1 14999324 YDMITIPNKNYPJM-LJQANCHMSA-N 468.026 3.777 0 50 JHAA CCCCN(CC)c1nnnc2c1sc1nc(N3CCOCC3)c3c(c12)CC(C)(C)OC3 20352202 ANYVOHNDYKPPOE-UHFFFAOYSA-N 456.616 3.949 0 50 JHAA Cc1cc(C(=O)N2CCCCc3ccccc32)ccc1CNC(=O)N1CCC[C@H]1C(=O)N(C)C 38471398 RUOLFWZIFNQQGH-DEOSSOPVSA-N 462.594 3.740 0 50 JHAA investigational CC(C)C[C@H](C(=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1)N1C(=O)[C@@H]2CC=CC[C@H]2C1=O 239306008 GHQOTVAHGVSQHV-DBXWQHBBSA-N 493.526 3.846 0 50 JHAA C[C@@H]1[C@@H](N(Cc2ccc3c(c2)OCO3)S(=O)(=O)c2ccc(S(C)(=O)=O)cc2)CCC[C@H]1C 241942347 ULUXDLBHMUHQSG-WWMYMODYSA-N 479.620 3.834 0 50 JHAA COC(=O)C[C@H](c1ccc(OC)c(O)c1)c1c(O)cc(C)n(CCc2c[nH]c3ccccc23)c1=O 253414077 WKAUZFNQDWAQMS-HXUWFJFHSA-N 476.529 3.996 0 50 JHAA biogenic CCOC(=O)c1c(NC(=O)[C@@H]2CC(=O)N(CC3CC3)C2)sc(C(=O)Nc2ccc(OC)cc2)c1C 1875256738 QYTGXSZRPWKELK-MRXNPFEDSA-N 499.589 3.691 0 50 JHAA CCCNS(=O)(=O)c1ccc(S(=O)(=O)N(C2CC2)C2CC(c3ccccc3C)C2)cc1 1875302866 KOOVIQNILLJTEA-UHFFFAOYSA-N 462.637 3.783 0 50 JHAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)c(OCC)c3)c(=O)n2[C@H]1c1ccc(C)cc1 665039 GLMRTGCDJSYFPT-FCKOQQNDSA-N 492.597 3.514 0 50 JHAA CCOc1ccc(NS(=O)(=O)c2ccc(NC(=O)COc3ccccc3OC)cc2)cc1 674277 VOMZJYZKFFECQC-UHFFFAOYSA-N 456.520 3.912 0 50 JHAA COc1cc([C@H]2CC(=O)c3cnc(NC(=O)c4ccc(F)cc4)nc3C2)cc(OC)c1OC 2377146 AAVLPCNDYSCKTF-CQSZACIVSA-N 451.454 3.807 0 50 JHAA CCCCNS(=O)(=O)c1ccc(NC(=O)c2ccccc2I)cc1 2827884 WDAWRMSUNUSKQB-UHFFFAOYSA-N 458.321 3.622 0 50 JHAA biogenic CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(SC)cc3)c(=O)n2[C@@H]1c1ccccc1 2987468 IFPOORAWUNWSTF-LUDQZLGDSA-N 450.585 3.520 0 50 JHAA CCCOc1ccc([C@@H]2NC(=O)NC(C)=C2C(=O)OCc2ccc3c(c2)OCO3)cc1OC 4142319 GFBUHJPVFUXPMT-QFIPXVFZSA-N 454.479 3.584 0 50 JHAA COc1ccccc1CCNC(=O)c1cc(NS(C)(=O)=O)cc2ncn(CCc3ccccc3)c12 11790044 QYWFSKVWZAAEGV-UHFFFAOYSA-N 492.601 3.632 0 50 JHAA COCC(=O)Nc1cc(C(=O)N[C@H](C)c2c(C)nn(C)c2C)c2c(c1)ncn2Cc1ccc(F)cc1 12151758 ZFLNDODGCSYMHE-OAHLLOKOSA-N 492.555 3.650 0 50 JHAA CC[C@@]1(C2CCN(C(=O)c3ccc(C)s3)CC2)NC(=O)N(Cc2ccc3c(c2)OCO3)C1=O 12166532 YDEWHMOQXAHFMV-DEOSSOPVSA-N 469.563 3.538 0 50 JHAA Cc1onc(-c2ccccc2)c1C(=O)N1CC(=O)N(CC(C)C)C[C@H](OCc2ccccn2)C1 14535331 ONORNSKRENRAJC-QFIPXVFZSA-N 462.550 3.571 0 50 JHAA COc1ccccc1-c1cc2c(n(Cc3ccccc3)c1=O)CCN(C(=O)CCc1cnccn1)C2 14540197 ZEKPAQQFAGTNBX-UHFFFAOYSA-N 480.568 3.880 0 50 JHAA C[C@@H](C(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1)N1C(=O)c2ccccc2C1=O 19607444 HCJDLFQGNUNVOS-FQEVSTJZSA-N 453.542 3.605 0 50 JHAA O=c1c(CNCC2(N3CCOCC3)CCCCC2)cc2ccc(F)cc2n1Cc1ccccn1 20598373 PZQXSGWZFPNKFP-UHFFFAOYSA-N 464.585 3.709 0 50 JHAA COc1ccc([C@@H]2CC(c3cccs3)=NN2C(=O)CSC(=S)N2CCOCC2)cc1 39959690 XMZXBSYOPVRIQO-SFHVURJKSA-N 461.634 3.785 0 50 JHAA COc1ccc(NC(=O)CN2C(=O)N[C@H](c3ccc(Cl)cc3)C3=C2COC3=O)cc1Cl 169757839 LYJZDIGFJMAKCU-LJQANCHMSA-N 462.289 3.518 0 50 JHAA COc1ccc(NC(=O)C2CCN(C(=O)c3ncn4c3CO[C@H](c3ccccc3)C4)CC2)cc1 169758962 DLJOWVOILQIQPH-QHCPKHFHSA-N 460.534 3.654 0 50 JHAA O=C(O)CCC(=O)N1N=C(c2ccco2)C[C@@H]1c1ccccc1NS(=O)(=O)c1ccccc1 252498306 QXXWMSZCVYFHKB-HXUWFJFHSA-N 467.503 3.623 0 50 JHAA COc1cccc(NC(=O)C[C@@H](c2cc(OC)c3c(c2)OCO3)c2c(O)cc(C)oc2=O)c1 253471418 RJLWRXHGGUWPOL-KRWDZBQOSA-N 453.447 3.560 0 50 JHAA COc1ccc2cc1OCCCN(C(=O)c1ccc[nH]1)CC(=O)NCCc1c([nH]c3ccccc13)C2 1857671441 XKESITNPZOWALJ-UHFFFAOYSA-N 486.572 3.679 0 50 JHAA Cc1noc2nc(-c3cccc(C(F)(F)F)c3)cc(C(=O)N3CC[C@H](N4CCOC4=O)C3)c12 1875317692 IMYCCACCGQEMLM-HNNXBMFYSA-N 460.412 3.884 0 50 JHAA O=C1CC[C@@H](N2Cc3cc(NC(=O)NC4(Cc5ccccc5)CCCCC4)ccc3C2=O)C(=O)N1 2325898020 PUDOURWNJMFDKA-JOCHJYFZSA-N 474.561 3.515 0 50 JHAA O=C(COC(=O)c1ccc2c(c1)C(=O)N(c1cccc(O)c1)C2=O)c1ccc(Br)cc1 629914 ZDDUSZDMYYVBEW-UHFFFAOYSA-N 480.270 3.995 0 50 JHAA Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2C(N)=O)c2ccc(C)c(C)c2)cc1 1147513 RXRPLYWYMZUXTE-UHFFFAOYSA-N 451.548 3.545 0 50 JHAA O=C(CN(c1ccc(Cl)cc1Cl)S(=O)(=O)c1ccccc1)NCc1ccncc1 6013476 GRUPSFMMNSEOOL-UHFFFAOYSA-N 450.347 3.900 0 50 JHAA CC[C@H]1CCCCN1Cc1nc(N2CCC(C(=O)OC)CC2)c2cc(OC)c(OC)cc2n1 11784021 DUOPHYOVOCVOKA-SFHVURJKSA-N 456.587 3.801 0 50 JHAA CCS(=O)(=O)Nc1cc(C(=O)N[C@@H](C)c2c(C)nn(C)c2C)c2c(c1)nc(-c1ccccc1)n2C 11784616 YXFHINNXPWPCSY-HNNXBMFYSA-N 494.621 3.843 0 50 JHAA COCC(=O)Nc1cc(C(=O)N2CCC(c3ccncc3)CC2)c2c(c1)nc(C1CCC1)n2C 11785158 LSQWPAZYVCGAOY-UHFFFAOYSA-N 461.566 3.841 0 50 JHAA CCc1nc2cc(C(=O)NCCc3cccnc3)cc(NC(=O)c3ccccc3OC)c2n1C 11789877 GBVBSWVLUQNURZ-UHFFFAOYSA-N 457.534 3.764 0 50 JHAA COC(=O)c1cn([C@@H]2C[C@@H](C(=O)Nc3cccc(SC)c3)N(C3CCCCCC3)C2)nn1 11871825 JNPSDLXKBYPVRG-NQIIRXRSSA-N 457.600 3.764 0 50 JHAA CC[C@]1(C2CCN(Cc3sccc3C)CC2)NC(=O)N(C[C@H]2COc3ccccc3O2)C1=O 11971074 ODYQXRBUXWXPIV-UQBPGWFLSA-N 469.607 3.809 0 50 JHAA CCOC(=O)N1CCN(C(=O)c2ccc(N3CCC(NC[C@@H](C)c4ccccc4)CC3)cc2)CC1 12162496 ZJAVKDCCBLIXRB-JOCHJYFZSA-N 478.637 3.963 0 50 JHAA COCc1ccc(C(=O)NCc2c(C)ncc3c2CCN(Cc2ccc(NC(C)=O)cc2)C3)o1 12243439 DHGGSFSVJWIUSZ-UHFFFAOYSA-N 462.550 3.576 0 50 JHAA CCCn1cc(CN2CCC(n3nccc3NC(=O)c3ccc4c(c3)OCO4)CC2)c(C)n1 12441029 AYVQGPIQABUZGI-UHFFFAOYSA-N 450.543 3.616 0 50 JHAA Cc1ncsc1CCC(=O)N1CC(=O)N(C2CCCCC2)C[C@@H](OCc2ccccc2)C1 14539189 NVJQNICJNKHIIA-QFIPXVFZSA-N 455.624 3.973 0 50 JHAA CCOc1ccccc1NC(=O)CSc1nc(Nc2ccccc2)nc(N2CCOCC2)n1 16447845 ITSDMPNUQXOBDU-UHFFFAOYSA-N 466.567 3.581 0 50 JHAA CN(C)CCN[C@H]1CCc2c(sc3ncn(Cc4cccc(C(F)(F)F)c4)c(=O)c23)C1 19850491 CIWJYIULALHBJF-INIZCTEOSA-N 450.530 3.534 0 50 JHAA CC(C)CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=c2/sc3ncnn3c2=O)cc1 19912675 HLYSCKAESFWOCW-HYARGMPZSA-N 457.559 3.976 0 50 JHAA O=C(N[C@@H]1C[C@H]2C[C@H]1[C@H]1CCC[C@H]12)c1cccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)c1 247739992 NIODIQSZXWQDSZ-MSOXQGRFSA-N 468.575 3.813 0 50 JHAA COc1ccccc1N1C[C@@]23C=C[C@H](O2)[C@@H](C(=O)Nc2ccc(OC(F)(F)F)cc2)[C@H]3C1=O 252347114 XBSGBSZYMURQLQ-LMVRJCEZSA-N 460.408 3.519 0 50 JHAA CN(C)c1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CC12C[C@H]3C[C@@H](CC(O)(C3)C1)C2 490546602 PHACBGWXQVHGDN-WWVRUBFXSA-N 475.655 3.587 0 50 JHAA COc1cc(CNCc2ccc(NC(=O)CN3CCc4ccccc43)cc2)cc2c1OCCO2 1875252575 UDLHQBGBNLQZNQ-UHFFFAOYSA-N 459.546 3.757 0 50 JHAA Cc1ccc(NC(=O)N2CC[C@](O)(c3ccccc3F)C2)cc1S(=O)(=O)N1CCCCCC1 1875317247 SQNXASORLSZEHB-XMMPIXPASA-N 475.586 3.824 0 50 JHAA C[C@H](CNC(=O)N=c1nc([C@@H]2CCCN(C(=O)OC(C)(C)C)C2)[nH]n1C)Oc1ccccc1Cl 1875323415 HRBOUDKYHDEKNL-HZPDHXFCSA-N 493.008 3.594 0 50 JHAA CSc1cc2c(cc1NC(=O)N[C@H]1Cc3ccc(Br)cc3NC1=O)OCCO2 2325862526 XEHFFUICHYQWAJ-AWEZNQCLSA-N 464.341 3.627 0 50 JHAA O=C(NCCc1nc2ccc(F)cc2[nH]1)[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)c1ccccc1 2325876319 QWEKOOVGIKLISG-QFIPXVFZSA-N 486.956 3.734 0 50 JHAA CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccco3)c(=O)n2[C@H]1c1cccs1 678676 DWCQXZSEATZNGJ-NUVSWBFWSA-N 462.552 3.590 0 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COCCN1C(=O)N[C@@](Cc2cccc(F)c2)(C2CCN(C(=O)c3cccc(Cl)c3)CC2)C1=O 12040794 UBUNBYIDYIAJEA-VWLOTQADSA-N 487.959 3.511 0 50 JHAA O=C(c1ccc(Oc2ccccc2)cc1)[C@@H]1CCCN(C(=O)Cn2nc(Cl)ccc2=O)C1 12076286 KNOJMRGWPYOUGF-GOSISDBHSA-N 451.910 3.811 0 50 JHAA COC(=O)c1cc(CNC(=O)c2cc(C3CC3)nc3ccccc23)cc(NC(=O)c2cnccn2)c1 12135809 OSKQFDIJHAMTCP-UHFFFAOYSA-N 481.512 3.871 0 50 JHAA COC(=O)c1cc(CNC(=O)c2csc(SC)n2)cc(NS(=O)(=O)c2ccc(F)cc2)c1 12151633 JFNNVIUTKXZFBC-UHFFFAOYSA-N 495.579 3.522 0 50 JHAA COc1ccc(-c2cc(C(=O)N(C)[C@H](C)c3nccs3)cc(-n3cnnn3)c2)cc1OC 12338238 OXMDLSLOZUOMHX-CQSZACIVSA-N 450.524 3.636 0 50 JHAA CC(C)Cn1nc(C(=O)NC2CCCC2)c2c1CCN(C(=O)c1ccccc1-n1cccn1)C2 14530555 BBXUYJCQSGVMHN-UHFFFAOYSA-N 460.582 3.596 0 50 JHAA COC(=O)c1c(NC(=O)C2CCC2)c2cc(NC3CCOCC3)cnc2n1CCc1ccccn1 14536727 ARZLDSGHKFMBQV-UHFFFAOYSA-N 477.565 3.790 0 50 JHAA COc1ccc(CN2C[C@H](OCc3ccncc3)CN(Cc3ccc(C)s3)CC2=O)cc1 14732257 PEWLMKDIIREVLB-HSZRJFAPSA-N 451.592 3.890 0 50 JHAA 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COc1cccc(C(=O)N2CC[C@@H]3[C@H](CCCN3C(=O)c3cn4cc(Cl)ccc4n3)C2)c1 11785204 WHJDWTVXSRAYNA-DYESRHJHSA-N 452.942 3.763 0 50 JHAA COCCO[C@H]1[C@H](NC(=O)C(C)C)c2ccccc2C12CCN(C(=O)Cc1ccccc1F)CC2 11813005 LQPQEUQHTWRQPK-FTJBHMTQSA-N 482.596 3.787 0 50 JHAA Cc1[nH]c(-c2ccccc2)nc1C(=O)N1CCC[C@@H](CCC(=O)N(C)C2CCN(C)CC2)C1 11819158 CDVBMAXWDJYEHO-FQEVSTJZSA-N 451.615 3.570 0 50 JHAA COC(=O)C1CCN(Cc2ccc3c(c2)CN(C(=O)c2cc4ccccc4n2C)CCO3)CC1 11971653 NSVUWYRUQLYPSJ-UHFFFAOYSA-N 461.562 3.598 0 50 JHAA CSc1ccc(CC(=O)N2CCC([C@@]3(C)NC(=O)N(C4Cc5ccccc5C4)C3=O)CC2)cc1 12055664 AMFNBEOONVOUDN-HHHXNRCGSA-N 477.630 3.668 0 50 JHAA Cc1ccc(OCc2c(C(=O)N(C)Cc3cccs3)c(=O)cc(C)n2CCN2CCOCC2)cc1 20906542 HYVONVRATKAMCP-UHFFFAOYSA-N 495.645 3.710 0 50 JHAA CCOc1ccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@@H]5CC=C[C@H](C)[C@H]5C4=O)cc3)CC2=O)cc1 239174507 QDWYHXSAELHADU-JBGLNQESSA-N 488.540 3.745 0 50 JHAA CC(C)CN1CC[C@@H](CN(C)C(=O)C[C@@]2(c3ccccc3)CC(=O)N(Cc3cccs3)C2=O)C1 299762144 RQARSKOANCXBOJ-IDISGSTGSA-N 481.662 3.771 0 50 JHAA COc1ccc(-c2ccc(C(=O)N3CCC4(CC3)C[C@@H]4C(=O)N(C)Cc3nonc3C)o2)cc1 299785513 SYNHJLLSTUAASC-LJQANCHMSA-N 464.522 3.548 0 50 JHAA CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(Cl)c(C(=O)Nc2ccc(Cl)nn2)c1 727745563 PKVKDAWJPKHPLY-UHFFFAOYSA-N 455.298 4.000 0 50 JHAA O=C(N[C@H]1CCCCC12CCN(C(=O)c1cncc3nc[nH]c13)CC2)[C@H]1CCc2ccccc21 1875359563 JDTZXIGJWOUEEA-REWPJTCUSA-N 457.578 3.969 0 50 JHAA Cc1cn(C(C)C)[nH]c1=NC(=O)C(=O)N1CCN([C@@H](c2ccccc2)c2ccccc2Cl)CC1 2325828364 FKOBLWQCKMPWFH-QHCPKHFHSA-N 480.012 3.720 0 50 JHAA O=C(c1c[nH]nc1-c1cccc(OC(F)F)c1)N1CC(n2cc(-c3ccc(F)cc3)nn2)C1 2325853768 ASWQZTGXOBJDBD-UHFFFAOYSA-N 454.412 3.773 0 50 JHAA Cc1ccc(C(=O)N/C(=C\c2cccc(Oc3ccccc3)c2)C(=O)N[C@H]2CCS(=O)(=O)C2)cc1 4502406 AZKDYKXEDCLKDE-BRZNVLFUSA-N 490.581 3.862 0 50 JHAA CCc1ccc(NC(=O)COc2ccc(N3C[C@@H](C(=O)NCCc4ccccc4)CC3=O)cc2)cc1 9234242 QRAJETMSZLZZLK-QHCPKHFHSA-N 485.584 3.978 0 50 JHAA Cc1cc(C(=O)N2CCc3c(c(C(=O)N4CCC(O)CC4)nn3CCCc3ccccc3)C2)c(C)o1 14753540 HNJHBJDJNJVABB-UHFFFAOYSA-N 490.604 3.521 0 50 JHAA Cc1ccccc1C[C@H](C1CCN(C(=O)[C@@H](C)Oc2ccccc2)CC1)N(C)C(=O)Cn1cccn1 14958751 QZACCVZZNBMXRH-YIXXDRMTSA-N 488.632 3.967 0 50 JHAA COc1ccccc1[C@H]([C@H](O)C(=O)c1c[nH]c2ccccc12)N1CCN(c2ccccn2)CC1 15017763 JYXMDXDJCVFHGL-VPUSJEBWSA-N 456.546 3.679 0 50 JHAA O=C1CC[C@H](N2CCN(Cc3ccc4c(c3)OCO4)CC2)CCN1Cc1ccccc1Cl 19839926 ZJJMXSNHFRFNEM-NRFANRHFSA-N 455.986 3.768 0 50 JHAA C[C@H](NC(=O)c1ccccc1Br)c1nnc(SCC(=O)N[C@@H]2CCCC[C@H]2C)n1C 101738325 WIGZKFWENMTPCE-JKIFEVAISA-N 494.459 3.856 0 50 JHAA CS(=O)(=O)Nc1ccccc1C1=NN(S(=O)(=O)c2cccc(F)c2)[C@@H](c2ccccc2F)C1 225497922 YGBJFSUXIBOQBW-JOCHJYFZSA-N 491.541 3.876 0 50 JHAA CCOC(=O)c1cnc(O)c([C@@H](CC(=O)NCc2ccc(OC)cc2)c2ccc(OC)cc2)c1O 253496605 WLMZVXLTIZSVOZ-FQEVSTJZSA-N 480.517 3.525 0 50 JHAA O=C(c1ccc(F)cc1)N1CCN(S(=O)(=O)c2cnc(-c3ccc(Cl)cc3)s2)CC1 2325879721 FGFWMUATRNBUST-UHFFFAOYSA-N 465.959 3.749 0 50 JHAA O=C(/C=C/c1ccc2c(c1)OCO2)NCc1ccc(CNC(=O)/C=C/c2ccc3c(c2)OCO3)cc1 671474 VGFYHXUCYQXOFV-MKICQXMISA-N 484.508 3.803 0 50 JHAA O=C1NC(=O)c2cc(N3C(=O)c4ccc(Oc5ccc(Br)cc5)cc4C3=O)ccc21 991905 DSQUXLMWKPSDQC-UHFFFAOYSA-N 463.243 3.926 0 50 JHAA CC(=O)Oc1c(C)cc(/C=c2\sc3nc(-c4ccc(Br)cc4)nn3c2=O)cc1C 2508909 ZMTJBJPRZZKNFI-YVLHZVERSA-N 470.348 3.670 0 50 JHAA COc1ccc(OC)c(NC(=O)COc2ccc(S(=O)(=O)NC3CCCCC3)cc2C)c1 2868931 XTDDUBNHPZAVPE-UHFFFAOYSA-N 462.568 3.641 0 50 JHAA COC(=O)C1=CN(C23CC4CC(CC(C4)C2)C3)C=C(C(=O)OC)C1c1ccc2c(c1)OCO2 4166295 XGCPMBCVWZTODB-UHFFFAOYSA-N 451.519 3.897 0 50 JHAA COc1ccc(S(=O)(=O)N(CC(=O)N2CCN(c3ccccc3)CC2)c2ccc(C)cc2)cc1 9600872 OBCUKECLIBFGFK-UHFFFAOYSA-N 479.602 3.548 0 50 JHAA CO[C@H](C(=O)NCc1c(C)ncc2c1CCN(C(=O)Cc1ccc(F)c(F)c1)C2)c1ccccc1 11786488 LCZKTZZCYDLGBX-SANMLTNESA-N 479.527 3.800 0 50 JHAA CCN(CC)C(=O)[C@H]1CCCN(Cc2ccc3c(c2)CN(Cc2ccc(OCCO)cc2)CCO3)C1 11871377 VNYNZYKOTWFTQL-VWLOTQADSA-N 495.664 3.533 0 50 JHAA CCN(CC)C(=O)[C@H]1CCCN(Cc2ccc3c(c2)CN(Cc2ccc(OC)c(O)c2)CCO3)C1 11969026 XUKFWSXXEMQEQW-QHCPKHFHSA-N 481.637 3.876 0 50 JHAA COc1ccc2c(c1)CCc1cnc(-n3ncc(C(=O)NCc4cccnc4)c3C3CC3)nc1-2 12078509 CRDITLLDXBMTGU-UHFFFAOYSA-N 452.518 3.639 0 50 JHAA COc1cccc(-n2c(CNC(=O)C3(c4ccc(Cl)cc4)CC3)nnc2SCCN(C)C)c1 12152332 IAGYQAGSAJKGOZ-UHFFFAOYSA-N 486.041 3.931 0 50 JHAA CCn1c2ccccc2c2nnc(SCC(=O)N[C@@H](CSCc3ccccc3)C(=O)OC)nc21 12413783 JPMLGWUIMMQKHJ-SFHVURJKSA-N 495.630 3.683 0 50 JHAA COCCCN1C(=O)N(Cc2ccccc2)C(=O)C12CCN(Cc1cc(F)cc(F)c1)CC2 14530936 NVBWSUYVGSJKNN-UHFFFAOYSA-N 457.521 3.800 0 50 JHAA Cc1ccc(C[C@]2(CCC(=O)NCC3(N4CCOCC4)CCCCCC3)CCC(=O)N2)cc1 14961311 XJRJTLSRPAGUNX-SANMLTNESA-N 455.643 3.508 0 50 JHAA COC(=O)c1ccccc1C(=O)N1CCC[C@@H]2CN(C(=O)c3csc(C(C)=O)c3)CC[C@@H]21 14990938 IYPJKAJUBBMLNS-UZLBHIALSA-N 454.548 3.504 0 50 JHAA CCN(CC)S(=O)(=O)c1ccc(NC(=O)c2ccc(NS(=O)(=O)c3ccccc3)cc2)cc1 16448920 IPBOZMYESWEURO-UHFFFAOYSA-N 487.603 3.770 0 50 JHAA COc1ccc([C@H](C)NC(=O)C2CCN(C(=O)c3ncn4c3CO[C@@H](c3ccccc3)C4)CC2)cc1 169758546 AVMABJKPHQQEKZ-UQBPGWFLSA-N 488.588 3.893 0 50 JHAA CC[C@@]1(c2ccccc2)NC(=O)N(NC(=O)CN2CCCC[C@H]2c2nc3ccccc3s2)C1=O 252444173 ITBHWVSZIHBSAG-DFBJGRDBSA-N 477.590 3.712 0 50 JHAA COc1ccc(Cl)cc1N1C(=O)[C@@H]2[C@@H]3CCCN3[C@]3(C(=O)Nc4c3ccc(Cl)c4C)[C@H]2C1=O 253389804 HZWRDYGRQQRKPO-UDQIJZATSA-N 486.355 3.742 0 50 JHAA COc1ccccc1[C@@H]1CC(c2cccc(NS(C)(=O)=O)c2)=NN1S(=O)(=O)c1ccccc1C 253431020 YZMVIOXGFCIKRJ-QFIPXVFZSA-N 499.614 3.915 0 50 JHAA CC(=O)N1CCC[C@H]1C(=O)NC[C@@H]1Cc2c(F)ccc(-c3ccc(C(=O)C4CC4)cc3)c2O1 299772726 AFRRDSGMCFFQRL-CVDCTZTESA-N 450.510 3.516 0 50 JHAA O=C(Cn1nc(-c2ccccc2F)ccc1=O)NCC1(N2Cc3ccccc3C2=O)CCCCC1 1775942532 YNTBPDNQSFATPM-UHFFFAOYSA-N 474.536 3.525 0 50 JHAA NC(=O)[C@@H]1CC(C(=O)NC2(Cc3ccc(Cl)cc3Cl)CCC2)=NN1c1ccc(F)cc1 2325820146 BIKKENQIHFMAGV-IBGZPJMESA-N 463.340 3.834 0 50 JHAA O=C(NC(=S)Nc1cc2nn(-c3ccccc3)nc2cc1Cl)c1ccc2c(c1)OCCO2 1128649 OEDSOILTTVJGNN-UHFFFAOYSA-N 465.922 3.972 0 50 JHAA CC(C)c1ccc(N(CC(=O)Nc2ccccc2C(N)=O)S(=O)(=O)c2ccccc2)cc1 1137598 DKYNBMMLFAQXGY-UHFFFAOYSA-N 451.548 3.743 0 50 JHAA CCOC(=O)c1ccccc1NC(=O)CN(c1ccc(Cl)c(C(F)(F)F)c1)S(C)(=O)=O 1176240 YAUFGQSEFHMHLF-UHFFFAOYSA-N 478.876 3.940 0 50 JHAA Cc1cc(C(F)F)n2nc(C(=O)Nc3ccc(S(=O)(=O)Nc4ccccc4C)cc3)nc2n1 2768678 AKGYCNPWHIBYNJ-UHFFFAOYSA-N 472.477 3.732 0 50 JHAA CC[C@@]1(C2CCN(C(=O)c3ccc(C)c(C)c3)CC2)NC(=O)N(CCc2scnc2C)C1=O 11995633 ZVPRRAZXGLDIPR-VWLOTQADSA-N 468.623 3.864 0 50 JHAA O=C(C[C@@]1(c2cccc(C(F)(F)F)c2)CC(=O)N(C2CC2)C1=O)N(CC1CC1)C[C@H]1CCCO1 12038970 SAPNJQCXFFDTFD-YKSBVNFPSA-N 478.511 3.672 0 50 JHAA CC[C@]1(C2CCN(C(=O)CCC(=O)c3ccccc3)CC2)NC(=O)N(CCc2scnc2C)C1=O 12158653 SLRIOHWGZPVIRV-AREMUKBSSA-N 496.633 3.596 0 50 JHAA COc1cccc(C[C@@]2(CCC(=O)NCC3(c4ccccc4)CCOCC3)CCC(=O)N2)c1 12454942 JNCRQRFNVXXGBW-HHHXNRCGSA-N 450.579 3.531 0 50 JHAA O=C(NC1CC1)c1cn(C2CCCCC2)cc(C(=O)N2CCOc3ccc(Cl)cc3C2)c1=O 12456840 KHXAFZSSFAQGQO-UHFFFAOYSA-N 469.969 3.934 0 50 JHAA COC(=O)c1c(NC(C)=O)c2cc(NC3CCOCC3)cnc2n1CCc1ccc(OC)cc1 14540533 JDRCPIYTURRYBL-UHFFFAOYSA-N 466.538 3.624 0 50 JHAA CCOC(=O)c1nn(Cc2ccccn2)c2c1CN(C(=O)[C@H]1CCCc3c1[nH]c1ccccc31)CC2 14748915 RTLGYFNLEOLPDP-NRFANRHFSA-N 483.572 3.989 0 50 JHAA COCc1ccc(C(=O)NCc2nnc3n2CCN(Cc2ccc4c(c2)Cc2ccccc2-4)CC3)o1 14988719 ZNHZIONWNOHOGS-UHFFFAOYSA-N 483.572 3.577 0 50 JHAA O=C1CC[C@@](CCC(=O)N2CCC3(C=Cc4ccccc43)CC2)(Cc2ccc3c(c2)OCO3)N1 20271934 NAQUKGJODMBYSQ-MUUNZHRXSA-N 458.558 3.974 0 50 JHAA S=C(Nc1cnn(Cn2cc(NC(=S)NC3CCCCC3)cn2)c1)NC1CCCCC1 20608370 SOPFSMHPFOTDEZ-UHFFFAOYSA-N 460.677 3.824 0 50 JHAA Cc1nn(-c2ccc3nnc(C)n3n2)c(C)c1CCC(=O)N1CCC(Cc2ccccc2)CC1 64977606 HFKVRXVHZGBRKF-UHFFFAOYSA-N 457.582 3.649 0 50 JHAA CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)OC(C)(C)C 95918276 RRBUFONDKDFHFE-OYDLWJJNSA-N 482.621 3.598 0 50 JHAA COCCCN1C(=S)N[C@H]2c3cccc(OC)c3O[C@@]1(C)[C@@H]2C(=O)Nc1ccc(Cl)cc1 169691779 BOMHRDUZHXZFHP-YDHSSHFGSA-N 475.998 3.980 0 50 JHAA Cc1cccc(C)c1[Sn](c1ccccc1)(c1ccccc1)c1ccccc1 169816279 XKXQISYSLJICEO-UHFFFAOYSA-N 455.189 3.681 0 50 JHAA CN(C)C(=O)c1nn(CC2CCCCC2)c2c1C[C@@H](NC1[C@H]3CC4C[C@H]1CC(O)(C4)C3)CC2 244873064 WJLQROXCLVUFFM-GCIDEQFRSA-N 454.659 3.552 0 50 JHAA CC[C@](O[C@@H]1C[C@H](C)CC[C@@H]1C(C)C)(C(=O)N[C@@H]1C(=O)N2[C@H]1SC(C)(C)[C@H]2C(=O)O)C(C)C 247658459 QYIURQHUQVHWLF-SPPJQHKHSA-N 482.687 3.900 0 50 JHAA biogenic CC1CCC(NC(=O)C2CCN(C(=O)c3nnn4c3CO[C@@H](c3ccc(Cl)cc3)C4)CC2)CC1 263615513 CTNOWZVVJIEXMQ-HTRPQEOZSA-N 486.016 3.750 0 50 JHAA O=C(CN1C(=O)N[C@]2(CCc3ccccc32)C1=O)Nc1ccc2nc(-c3cc(F)ccc3F)[nH]c2c1 918097963 UDFBVZXMRBCDSW-SANMLTNESA-N 487.466 3.840 0 50 JHAA O=C(OCc1cc(=O)n2cc(Cl)ccc2n1)[C@H]1CCCN(c2nc3ccccc3s2)C1 919161363 FKXJUNFPXLXGRB-AWEZNQCLSA-N 454.939 3.917 0 50 JHAA CC(=O)N[C@H](Cc1c[nH]c2c(C)cccc12)C(=O)OCc1ccc(Cl)cc1-n1cncn1 1875340785 RHRMBSPASKAJEL-HXUWFJFHSA-N 451.914 3.501 0 50 JHAA CC(C)[C@H](NC(=O)CCNC(=O)C1CCC1)c1nnc(SCC(=O)c2ccc(Cl)cc2)o1 2325809435 CRIJPYDXALHQDY-IBGZPJMESA-N 479.002 3.818 0 50 JHAA Cc1ccc(S(=O)(=O)NCCC(=O)Oc2cc3oc(=O)c(Cl)c(C)c3cc2Cl)cc1 630300 OUXKFVRPWONVDG-UHFFFAOYSA-N 470.330 3.991 0 50 JHAA COC(=O)c1ccc(N2C(=O)[C@H]3C4c5ccccc5C(C(C)=O)(c5ccccc54)[C@H]3C2=O)cc1 708034 ACAWDZHRQUIIGB-MSSGHMPVSA-N 451.478 3.613 0 50 JHAA COC(=O)c1ccc(C(=O)OC)c(NC(=O)CSCc2ccccc2Br)c1 1117937 IMYMMJAHPHFFNY-UHFFFAOYSA-N 452.326 3.894 0 50 JHAA COc1cccc(NC(=O)CSc2nc3ccccc3c(=O)n2C[C@H]2COc3ccccc3O2)c1 1134044 UKRGGDNYQPZWBE-IBGZPJMESA-N 489.553 3.976 0 50 JHAA CC(=O)c1cccc(NC(=O)COc2ccc(S(=O)(=O)N[C@H](C)c3ccccc3)cc2)c1 1141541 CBQSHBMKXNKYJW-QGZVFWFLSA-N 452.532 3.946 0 50 JHAA COc1ccc(/C=C2\SC(=O)N(c3c(C)n(C)n(-c4ccccc4)c3=O)C2=O)cc1OC 1208301 ODHRVCFDOKDNDL-UYRXBGFRSA-N 451.504 3.743 0 50 JHAA COC(=O)c1c(NC(=O)[C@H](Cc2ccccc2)N2C(=O)c3ccccc3C2=O)sc2c1CCC2 2835180 HYXYBVCSHXIAEC-IBGZPJMESA-N 474.538 3.869 0 50 JHAA CN(CC(=O)Nc1ccccc1C(=O)N1CCCCC1)S(=O)(=O)c1ccc2ccccc2c1 9289270 RBDHBHPSXKIPPR-UHFFFAOYSA-N 465.575 3.725 0 50 JHAA COc1cc2c(cc1OC)CN(Cc1cccc(O[C@@H](C)CNC(=O)c3ccccn3)c1)CC2 11870035 PMMBISPCEMHONN-IBGZPJMESA-N 461.562 3.854 0 50 JHAA CCOc1ccc(CN2CCC([C@]3(CC)NC(=O)N(C[C@H]4COc5ccccc5O4)C3=O)CC2)cc1 11871732 SPJYUJCZMHXXGD-FIPFOOKPSA-N 493.604 3.838 0 50 JHAA COc1ccc(CCNC(=O)c2cn(C3CCCC3)cc(C(=O)N3CCCCC3)c2=O)cc1 11909423 NIGYERYDGGSHMF-UHFFFAOYSA-N 451.567 3.571 0 50 JHAA COc1ccc(C(=O)NCCc2nnc3n2CCN(CC(c2ccccc2)c2ccccc2)CC3)cc1 12055174 KOMHNLWPERBZNH-UHFFFAOYSA-N 495.627 3.949 0 50 JHAA COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)Nc3ccccc3C(=O)NC(C)C)cc2)cc1 12382621 YHDGBAWZBNVOBE-UHFFFAOYSA-N 481.574 3.911 0 50 JHAA CCOC(=O)c1nn(Cc2ccccc2)c2c1CN(C(=O)c1cc(-c3ccccc3OC)n[nH]1)CC2 14531717 HFCFXIWGCPTSNS-UHFFFAOYSA-N 485.544 3.705 0 50 JHAA COc1cccc(Cn2nc(C(=O)NC3CC3)c3c2CCN(C(=O)Cc2ccc(SC)cc2)C3)c1 14532336 OFHBRJQPUBXISI-UHFFFAOYSA-N 490.629 3.682 0 50 JHAA CN1CCCN(C(=O)c2cc(NCCCc3ccccc3)cc(S(=O)(=O)NC(C)(C)C)c2)CC1 14743207 JDLSJUZEHGVNDK-UHFFFAOYSA-N 486.682 3.586 0 50 JHAA COC(=O)c1c(OCc2ccccc2)cc(=O)n2c1CCN(Cc1ccccc1OC(F)F)CC2 19740040 NHERBVIMSFAREA-UHFFFAOYSA-N 484.499 3.874 0 50 JHAA O=C1C[C@@H](C(=O)N2CCC3(CC2)C[C@@H]3C(=O)N2CCN(C/C=C/c3ccccc3)CC2)c2ccccc21 20149163 KTTZMLDFGDDCMO-ZMPYWFSNSA-N 497.639 3.843 0 50 JHAA CC[C@@H](C(=O)Nc1nn(Cc2cnn(C)c2)cc1Cl)n1nc(C(F)(F)F)c2c1CCC2 20607734 RVZUEZCJCYLEPM-AWEZNQCLSA-N 455.872 3.612 0 50 JHAA O=C(NCc1cccnc1)[C@@H]1C[C@H](NCc2cc(F)ccc2F)CN1C/C=C/c1ccccc1 32565452 WSLNUFSFTSKZKF-VDVOPRDMSA-N 462.544 3.922 0 50 JHAA COc1ccccc1Oc1ccc(NC(=O)[C@H](C)N2C(=O)[C@H]3[C@H]4C=C[C@H]([C@H]3C2=O)[C@@H]2C[C@@H]42)cc1 239038870 FCIJWTDTDAOLCX-UZKHKUDCSA-N 458.514 3.868 0 50 JHAA C[C@@H](CN1CCN(S(=O)(=O)c2ccc(Cl)c(Cl)c2)CC1)Nc1ncnc2ccsc12 263616800 KOXUCGDTOYESQN-ZDUSSCGKSA-N 486.450 3.805 0 50 JHAA O=C1CCc2cc(S(=O)(=O)N3CCCOc4cccc(c4)CC[C@H]4CCCCN4CC3)ccc2N1 1857700519 VTGZRKMGEQNKFO-HSZRJFAPSA-N 497.661 3.832 0 50 JHAA O=C(CN1CC[C@@H](OCCCc2ccccc2)C1)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1 1875312660 IJTQTHDMGAKZJM-XMMPIXPASA-N 485.650 3.523 0 50 JHAA Cc1ccc(NC(=O)N2CC[C@@](O)(c3ccccc3F)C2)cc1S(=O)(=O)N1CCCCCC1 1875317244 SQNXASORLSZEHB-DEOSSOPVSA-N 475.586 3.824 0 50 JHAA Cc1cccc(NS(=O)(=O)c2ccc(C)c(NC(=O)NC[C@H]3CCc4nccn4C3)c2)c1 1875324827 CINCVZGPJUYBQA-GOSISDBHSA-N 453.568 3.685 0 50 JHAA NC(=O)[C@H]1CC(C(=O)NC2(Cc3ccc(Cl)cc3Cl)CCC2)=NN1c1ccc(F)cc1 2325820147 BIKKENQIHFMAGV-LJQANCHMSA-N 463.340 3.834 0 50 JHAA CC(C)[C@H](NC(=O)c1ccccc1Cl)C(=O)N[C@H]1CCc2cc(Br)ccc2NC1=O 2325851046 NPZUKSWFYWXOIS-OALUTQOASA-N 492.801 3.927 0 50 JHAA CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccco3)c(=O)n2[C@H]1c1cccc(OC)c1 683577 FRZPYPJOEKBFLK-RTWFUWSXSA-N 486.549 3.537 0 50 JHAA CC(=O)N(C)c1ccc(OC[C@H](O)CN(c2ccccc2C)S(=O)(=O)c2ccc(C)cc2)cc1 1111615 XURDAKQBLZZSEH-HSZRJFAPSA-N 482.602 3.921 0 50 JHAA COc1cc(-c2cc(=O)c3cc(OCC(=O)NCc4ccco4)ccc3o2)cc(OC)c1OC 1978140 FYAXHDYMOKLCJX-UHFFFAOYSA-N 465.458 3.774 0 50 JHAA COc1ccc2c(c1)NC(=O)[C@@H]2CC(=O)N1CCOc2c(cc(-c3nc(C)cnc3C)cc2OC)C1 11813454 CNCWLGBFAQYIDQ-OAQYLSRUSA-N 488.544 3.625 0 50 JHAA Cc1ccc(N2CCN(C(=O)c3cn(C(C)C)cc(C(=O)NCc4ccccc4)c3=O)CC2)cc1 11913412 GENOHLWDQOYVKB-UHFFFAOYSA-N 472.589 3.630 0 50 JHAA CN(Cc1cscn1)C(=O)C1CCN(c2cccc3c2C(=O)N(Cc2ccsc2)C3=O)CC1 14882374 BGZHZVXRSDLWIS-UHFFFAOYSA-N 480.615 3.876 0 50 JHAA COc1cc(C(=O)N[C@H]2CCCN(c3cc(-c4ccc(F)cc4)n[nH]3)C2)cc(OC)c1OC 169753512 YTIVFDMDMIRLKH-SFHVURJKSA-N 454.502 3.640 0 50 JHAA Cc1ccc(N2C[C@H](C(=O)Oc3cccc(N4C(=O)[C@H]5[C@H]6C=C[C@H]([C@H]5C4=O)[C@@H]4C[C@@H]64)c3)CC2=O)cc1 239433303 XMPUUVORNXDGFY-VELGQICDSA-N 482.536 3.511 0 50 JHAA O=C(NC1CCCC1)c1ccc(N2CCC(NCCc3nc(O)c4ccccc4n3)CC2)cc1 299759518 TVTVYSINBCZAPL-UHFFFAOYSA-N 459.594 3.809 0 50 JHAA Cc1nc(N2CCC[C@@H](NCC[C@H]3COc4ccccc4O3)CC2)nc2cc(S(C)(=O)=O)ccc12 299800113 VXXARUCJPKAVGF-UXHICEINSA-N 496.633 3.520 0 50 JHAA C[C@H]1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)Nc4cc(F)c(F)c(F)c4)cn1c23 888103845 CZHZEDKYXSCUGT-LBPRGKRZSA-N 490.457 3.515 0 50 JHAA COc1ccccc1-n1nccc1[C@@H]1OCC[C@H]1C(=O)N1CCC[C@@H](OCC(F)(F)F)C1 1358030786 LYIXGYGQOCWJGP-JXXFODFXSA-N 453.461 3.528 0 50 JHAA CSc1cccc(NC(=O)CSc2nc(Nc3ccccc3)nc(N3CCOCC3)n2)c1 9235905 OCRYCWDTEZLTAV-UHFFFAOYSA-N 468.608 3.905 0 50 JHAA CC(C)n1cc(C(=O)NC(C)(C)C)c(=O)c(C(=O)N2CCC[C@H](c3nc4ccccc4[nH]3)C2)c1 11789591 BAINKEFTPNSGRU-KRWDZBQOSA-N 463.582 3.854 0 50 JHAA Cc1cc(=O)c(C(=O)N2CCN(C=O)CC2)c2n1-c1ccccc1S[C@H](c1ccc(F)cc1F)C2 11840650 BMWAEYZSNKSHGP-DEOSSOPVSA-N 495.551 3.728 0 50 JHAA CCC[C@]1(C2CCN(C(=O)c3cc(C(C)C)n[nH]3)CC2)NC(=O)N(CCc2cccs2)C1=O 12099992 BBOISZLBFLPTFF-XMMPIXPASA-N 471.627 3.780 0 50 JHAA CCN1C(=O)N(CCCc2cccnc2)C(=O)C12CCN(C/C=C/c1ccccc1OC)CC2 14541695 OOIGQFRXNNMIDM-XYOKQWHBSA-N 462.594 3.855 0 50 JHAA CN(Cc1nc(-c2ccccc2)no1)C1CCN(c2ccc(C(=O)N3CCC[C@H](CO)C3)cc2)CC1 14969835 XJCRTJDJKLQFAB-NRFANRHFSA-N 489.620 3.682 0 50 JHAA COc1ccc(OC)c(-c2ccnc(-n3ncc(C(=O)N(C)Cc4csc(C)n4)c3C)n2)c1 14991969 HCJYQFVNLHRVLB-UHFFFAOYSA-N 464.551 3.692 0 50 JHAA O=C1C[C@H](C(=O)N2CCC3(CC2)C[C@H]3C(=O)N2CCN(C/C=C/c3ccccc3)CC2)c2ccccc21 20149166 KTTZMLDFGDDCMO-SORORRETSA-N 497.639 3.843 0 50 JHAA O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1c1ccc(OS(=O)(=O)c2ccc(Br)cc2)cc1 101227479 PZCLONLQPRLFED-BIPCEHGGSA-N 474.332 3.528 0 50 JHAA O=C(NC1CCCC1)C1CCN(C(=O)c2ncn3c2CO[C@@H](c2ccc(Cl)cc2)C3)CC1 169758635 GXESODBOCCSWPX-OAQYLSRUSA-N 456.974 3.719 0 50 JHAA COc1ccc2c(c1OC)C(=O)O[C@H]2CC(=O)Nc1ccc(N2CCCCC2)c(C(=O)O)c1 218186521 VHTQXEBTXGUGPW-IBGZPJMESA-N 454.479 3.633 0 50 JHAA O=C1[C@@H]2[C@@H]3CCCN3[C@@]3(C(=O)N(Cc4ccccc4)c4ccccc43)[C@@H]2C(=O)N1c1ccccc1 247803817 HJRPWMQCDYZUOL-APSVEGKFSA-N 463.537 3.713 0 50 JHAA Cc1ccc2c(c1)[C@]1(C(=O)N2)[C@@H]2C(=O)N(c3cc(Cl)cc(Cl)c3)C(=O)[C@H]2[C@H]2CCCN21 252517926 VGEHIZAWOWIWDW-GKAYAJSDSA-N 456.329 3.733 0 50 JHAA C[C@H]1CC[C@H](n2c3cnccc3c3cnc(Nc4ccc5c(n4)CCN(C(=O)CO)C5)nc32)CC1 253387849 BBUVDDPUURMFOX-SAABIXHNSA-N 471.565 3.746 0 50 JHAA CC(C)c1ccc(N2C(=O)N[C@@H](CCC(=O)NCCc3c[nH]c4ccc(F)cc34)C2=O)cc1 253412419 QYPDDPCBWDYCPX-QFIPXVFZSA-N 450.514 3.994 0 50 JHAA Cn1cc(C[C@H](NC(=O)OC(C)(C)C)C(=O)NC2CCN(Cc3cccnc3)CC2)c2ccccc21 263587563 IIJVDJIOICZESA-DEOSSOPVSA-N 491.636 3.790 0 50 JHAA CC(C)(C)OC(=O)N1CCC[C@@H]1COC(=O)c1cccc(NC(=O)C23CCCN2CCC3)c1 1434968690 SAPFFSMATXPOLA-HXUWFJFHSA-N 457.571 3.810 0 50 JHAA CC(=O)N[C@@H](Cc1c[nH]c2cc(F)ccc12)C(=O)N[C@@H](CCCCC(=O)O)c1ccccc1 1875334292 ISGOWSTUUMGMQD-GMAHTHKFSA-N 453.514 3.857 0 50 JHAA O=C1C[C@@H](Cc2ccc(NC(=O)CSc3n[nH]c(-c4ccc(Cl)cc4Cl)n3)cc2)C(=O)N1 2325873075 YDXWOLZVGZUURE-GFCCVEGCSA-N 490.372 3.715 0 50 JHAA CC[C@H](C)[C@H](C(=O)Nc1ccc(I)cc1)N1C(=O)c2ccccc2C1=O 637098 DZBAKSABDYQLOV-YVEFUNNKSA-N 462.287 3.941 0 50 JHAA COc1ccc(OC)c(S(=O)(=O)N(C)CC(=O)Nc2ccc(Oc3ccccc3)cc2)c1 687870 OTHUQKPRVSBFDN-UHFFFAOYSA-N 456.520 3.755 0 50 JHAA CCOC(=O)c1ccc(NC(=O)CSc2nnc(CSc3nc(C)cc(C)n3)o2)cc1 2351781 PUEOLSNTGKAAKB-UHFFFAOYSA-N 459.553 3.676 0 50 JHAA O=S(=O)(c1ccccc1)n1c(I)cc2c(Br)ccnc21 8700365 JVCKOYFZXMUSEY-UHFFFAOYSA-N 463.094 3.640 0 50 JHAA in-vitro O=C(CSc1ccccn1)NCCc1nnc(SC[C@@H]2CCCO2)n1-c1ccccc1F 12152855 FYMRWZGWSOPSGY-INIZCTEOSA-N 473.599 3.524 0 50 JHAA COc1ccc(C[C@]2(CCC(=O)N[C@H](CCn3ccnc3)c3ccccc3)CCC(=O)N2)cc1 12246316 UENLQARLROXBIU-SQHAQQRYSA-N 460.578 3.811 0 50 JHAA COCc1c(C(=O)N2CCN(c3ccccn3)CC2)c(=O)cc(C)n1CCc1ccccc1Cl 12333322 KAHSTJPRZLWPPF-UHFFFAOYSA-N 480.996 3.557 0 50 JHAA COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)N[C@H](C)c2ccccc2)cc1 12383849 NLKNAPMHCDGAEQ-HXUWFJFHSA-N 452.576 3.806 0 50 JHAA Cc1ncsc1CCn1nc(C(=O)NC2CC2)c2c1CCN(C(=O)c1csc3c1CCCC3)C2 14533564 ISJKFECGQLNQHS-UHFFFAOYSA-N 495.674 3.922 0 50 JHAA CN(Cc1ccco1)C(=O)c1nn(C)c2c1C[C@H](N1CCOc3ccc(Cl)cc3C1)CC2 14536653 LQJOGWSIDHYPAW-GOSISDBHSA-N 454.958 3.691 0 50 JHAA CC(C)Cn1nc(C(=O)N2CCCC2)c2c1CC[C@@H](NCC1(c3ccccc3)CCOCC1)C2 14541495 KTTJYWZVDUHPMF-HSZRJFAPSA-N 464.654 3.970 0 50 JHAA CCCCc1nc(CN2CC(=O)N(Cc3ccc(OC)cc3)C[C@H](OCc3ccncc3)C2)c[nH]1 14748173 HDLKGLJIYQCCNB-RUZDIDTESA-N 477.609 3.586 0 50 JHAA O=C(Cc1ccc(F)cc1Cl)N1CCC2(CC1)C[C@@H]2C(=O)N1CCN(Cc2ccccc2)CC1 19741714 FAIMDQWQEHGWFL-HSZRJFAPSA-N 484.015 3.995 0 50 JHAA COc1ccc(C(=O)N(Cc2cccc(OCCN3CCOCC3)c2)Cc2ccccn2)c(OC)c1 23129311 URIUIEQMDQEGKF-UHFFFAOYSA-N 491.588 3.652 0 50 JHAA CC(C)(C)C(=O)[C@@H]1[C@@H]2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)[C@H]2[C@H]2c3ccccc3C=CN12 245310101 HSCWGSTVJAMWGR-ODAXIHTASA-N 458.514 3.588 0 50 JHAA COc1cc(CNC(=O)C2CCN(c3nc(C)c4ccc(C)cc4n3)CC2)cc(OC)c1OC 299782400 SRYPTSLZHPYVIP-UHFFFAOYSA-N 464.566 3.805 0 50 JHAA C[C@@]1(c2ccc3ccccc3c2)NC(=O)N(CC(=O)N2CCC[C@@H]2c2ccc3c(c2)OCO3)C1=O 728305590 CLPJLNCRPPVPLU-ZBLYBZFDSA-N 471.513 3.699 0 50 JHAA Cc1nc(=O)c2c(C)c(C(=O)NC[C@@H](CN3Cc4ccccc4C3=O)c3ccccc3)sc2[nH]1 1775942505 VYWMCJANSHMIHV-IBGZPJMESA-N 472.570 3.771 0 50 JHAA C[C@]1(c2ccc3ccccc3c2)NC(=O)N(C[C@@H](O)COc2cc(F)cc(Br)c2)C1=O 1875289979 CUVRCDFAHVXPHS-AUSIDOKSSA-N 487.325 3.948 0 50 JHAA CC[C@@H](NC(=O)N=c1nc(C2CCN(C(=O)OC(C)(C)C)CC2)[nH]n1C)c1cc(F)ccc1F 1875326832 OIPOTPUXPKDICR-GOSISDBHSA-N 478.544 3.903 0 50 JHAA C[C@@H]1OCC[C@]1(O)CNC(=O)[C@@H](Oc1ccc(Br)cc1Br)c1ccccc1 2325861711 YRJYPETXALIMIA-GMVOTWDCSA-N 499.199 3.988 0 50 JHAA CCOC(=O)[C@H](C)Oc1ccccc1[C@@H]1NC(=O)NC(C)=C1C(=O)Nc1ccc(C)c(C)c1 1123487 WSTFXSAIFZIREN-JTSKRJEESA-N 451.523 3.900 0 50 JHAA CCOC(=O)C1=C(CSc2nnc(-c3cnn(CC)c3)o2)N(CC)C(=O)N[C@@H]1c1ccccc1 2733038 FVJKHXSAKMPWJD-LJQANCHMSA-N 482.566 3.649 0 50 JHAA CN1C(=O)C[C@@](CC(=O)N2CCC([C@H](O)c3ccccn3)CC2)(c2ccc(-c3ccccc3)cc2)C1=O 11788502 MUOKQYLETMSGEL-MFMCTBQISA-N 497.595 3.737 0 50 JHAA Cc1cc(C)c2c(=O)n(CC(=O)Nc3ccc(F)c(Cl)c3)c(=O)n(-c3ccccc3)c2n1 12446342 JVVJGTODKGCBPV-UHFFFAOYSA-N 452.873 3.595 0 50 JHAA CCOC(=O)c1nn(CCCc2ccccc2)c2c1CN(C(=O)c1n[nH]c3ccccc13)CC2 14533259 SNPKNHLUYAKYFB-UHFFFAOYSA-N 457.534 3.767 0 50 JHAA COC(=O)c1sc2nc(CN(Cc3c(C)nn(C)c3C)C3CC3)ccc2c1NC(=O)[C@H]1CCCO1 14981072 KCKHCNMQFXGRMC-HXUWFJFHSA-N 497.621 3.715 0 50 JHAA O=C(c1scc2c1CCCC2)N1CCC2(CC1)C[C@@H]2C(=O)N1CCN(c2ccccn2)CC1 14986072 LXRIZCWVVAGRJH-OAQYLSRUSA-N 464.635 3.613 0 50 JHAA CC(C)CNC(=O)CC[C@H]1CN(Cc2ccccn2)CC[C@H]1N1CCN(c2ccccc2F)CC1 20351464 DKFLICZQOOGDHD-JYFHCDHNSA-N 481.660 3.786 0 50 JHAA COc1cccc2cc(-c3ccc(OCC(=O)N4C[C@@H]5C[C@H](C4)Cn4c5cccc4=O)cc3)c(=O)oc12 225422741 GQRUIQCTCUHKPP-NQIIRXRSSA-N 498.535 3.655 0 50 JHAA biogenic O=C1[C@@H]2[C@@H]3CCCN3[C@]3(C(=O)Nc4ccc(F)cc43)[C@H]2C(=O)N1c1cc(C(F)(F)F)ccc1Cl 229901754 DUZBSLXGTCZLDT-BREDGVMVSA-N 493.844 3.929 0 50 JHAA CN(C)CCCN1C(=O)N[C@](Cc2cccc(F)c2)(C2CCN(C(=O)CC3=CCCCC3)CC2)C1=O 299765870 YTFXTEAUZPPRLY-MUUNZHRXSA-N 498.643 3.740 0 50 JHAA CC(F)(F)c1ccc(Cn2cc(CSCCNC(=O)C34CCC(C(=O)O)(CC3)CC4)nn2)nc1 1875324496 AWZYHDIEITYMTB-UHFFFAOYSA-N 493.580 3.608 0 50 JHAA Cc1ccc(C(=O)O)c(-c2cn([C@H]3CC[C@@H](C(=O)N[C@H]4CCN(C5CCCC5)C4)CC3)nn2)c1 1875355566 MXVXEIQOWUEQMB-IRFCIJBXSA-N 465.598 3.816 0 50 JHAA CCS(=O)(=O)c1ccc(CCC(=O)N2C[C@@H]3C[C@H]2CN3C(=O)C2(c3cccc(C)c3)CCC2)cc1 2325827386 DWOQRMRDGMCAQF-ZEQRLZLVSA-N 494.657 3.655 0 50 JHAA Cc1cc(C(=O)N(C)C2CN(C(=O)[C@H](C)Oc3cccc(Cl)c3)C2)cnc1C(F)(F)F 2325829327 GKKHUWHAWBOTPZ-ZDUSSCGKSA-N 455.864 3.813 0 50 JHAA O=C(Cc1csc(N2CCCNC2=O)n1)Nc1nnc(-c2cccc(OC(F)(F)F)c2)s1 2325852394 CTSNTAJRKZNQGJ-UHFFFAOYSA-N 484.485 3.661 0 50 JHAA Cc1nn(CC(C)C)c(C)c1S(=O)(=O)NC(=O)c1cc2cc(C(F)(F)F)ccc2n1C 2325852730 QFGDEZSKQDHGIQ-UHFFFAOYSA-N 456.490 3.785 0 50 JHAA CC(C)NC(=O)c1ccccc1NC(=O)c1ccc(N(C)S(=O)(=O)c2ccccc2)cc1 1157300 NQTMNFNVRQZGSQ-UHFFFAOYSA-N 451.548 3.902 0 50 JHAA CCn1c(SCC(=O)Nc2ccc(C(=O)O)cc2)nnc1[C@@H](C)NC(=O)c1cccc(C)c1 2838582 BLSFCTZMWUGRMM-OAHLLOKOSA-N 467.551 3.526 0 50 JHAA COC(=O)c1c(NC(=S)NCCn2cc(Br)cn2)sc2c1CC[C@H](C)C2 2852820 APVSWZQTPPSCFL-JTQLQIEISA-N 457.419 3.605 0 50 JHAA COc1cccc(C(=O)N[C@H](NC(=S)Nc2ccc(C(=O)O)cc2)C(Cl)(Cl)Cl)c1 3051491 YQBGGQRNOSEUMR-MRXNPFEDSA-N 476.769 3.806 0 50 JHAA CC(C)n1cc(C(=O)NCc2ccccc2)c(=O)c(C(=O)N(C)Cc2nc(-c3ccccc3)no2)c1 12191157 QIYAYKWAFQCGMD-UHFFFAOYSA-N 485.544 3.681 0 50 JHAA O=C1C[C@@](CC(=O)N2CCCC[C@H]2c2nccs2)(c2ccccc2)C(=O)N1CCc1ccccn1 12210035 VLTPCNKDDWSNBS-CUNXSJBXSA-N 488.613 3.921 0 50 JHAA 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O=C(c1ccco1)N1CC2(c3ccccc3)CN(C(=O)c3ccco3)CC(c3ccccc3)(C1)C2=O 1070223 VNZSXYUBHNMSJP-UHFFFAOYSA-N 480.520 3.930 0 50 JHAA Cc1cc(Cl)ccc1N(CC(=O)Nc1ccccc1C(N)=O)S(=O)(=O)c1ccccc1 1132007 CMLPDUGHJYZPSQ-UHFFFAOYSA-N 457.939 3.581 0 50 JHAA CCOC(=O)c1ccc(N2C=C(C(=O)OC)C(c3ccccc3OCC)C(C(=O)OC)=C2)cc1 1140619 LGJXGEFQFXXXPR-UHFFFAOYSA-N 465.502 3.980 0 50 JHAA CC(C)CC[C@@]1(C2CCN(C(=O)c3ccsc3)CC2)NC(=O)N(Cc2ccccn2)C1=O 11787302 GPJNFIYLYXADDZ-DEOSSOPVSA-N 454.596 3.922 0 50 JHAA C[C@H](NC(=O)c1cccnc1)c1nnc2n1CCN(Cc1cccc(OCc3ccccc3)c1)CC2 12201502 CEVYFWSDPVYEGY-NRFANRHFSA-N 482.588 3.801 0 50 JHAA COc1ccc(OC)c(C(=O)N(CCN(C)C)Cc2cc3cccc(C)c3nc2N(C)C)c1 12219121 PABBGMBXBURASB-UHFFFAOYSA-N 450.583 3.830 0 50 JHAA COc1ccc(NC(=O)CN2CCN(C(=S)Nc3ccc(Cl)cc3Cl)CC2)cc1 16362196 VLHLNENVQNDPLA-UHFFFAOYSA-N 453.395 3.955 0 50 JHAA CCOc1ccc(I)cc1[C@@H]1NC(=O)NC(C)=C1C(=O)Nc1ccccc1 16448156 CZYNDKFZFYKYRF-SFHVURJKSA-N 477.302 3.957 0 50 JHAA Cc1nn(C(F)F)c(C)c1S(=O)(=O)N1CCN(Cc2ccc(Cl)c(Cl)c2)CC1 20044981 MUPZSRTYWFSKHV-UHFFFAOYSA-N 453.342 3.708 0 50 JHAA Cc1ccc2nc(SCC(=O)N3CCOc4ccc(CN5C[C@H](C)O[C@H](C)C5)cc4C3)[nH]c2c1 20135689 DCDSVWCTPPGVCP-KDURUIRLSA-N 480.634 3.994 0 50 JHAA O=C(NCC1(N2CCOCC2)CCCCCC1)c1cnn(-c2nccc(-c3ccco3)n2)c1C1CC1 20639433 XVPNUDJTISKBLV-UHFFFAOYSA-N 490.608 3.955 0 50 JHAA COc1ccc(OC)c(NC(=O)C(=O)[C@H](C(=O)c2ccccc2F)[C@@H]2OC(=O)c3ccccc32)c1 100742154 SCYNTKUOZGLNSD-XUZZJYLKSA-N 477.444 3.761 0 50 JHAA COc1ccc(NC(=O)C2CCN(C(=O)c3ncn4c3CO[C@H](c3ccc(F)cc3)C4)CC2)cc1F 169775295 OKWIRBIPPULZIH-QHCPKHFHSA-N 496.514 3.932 0 50 JHAA COc1ccc(Cl)cc1NC(=O)C[C@@H]1C(=O)N[C@@H]2CCCC[C@H]2N1C(=O)c1ccc(C)cc1 245241962 UXJQETXIYSETOF-HMXCVIKNSA-N 469.969 3.938 0 50 JHAA C[C@@H](c1nc(-c2cccc(C(F)(F)F)c2)no1)N1CCN(C(=O)c2ccc(-n3ccnc3)nc2)CC1 917173315 CFEKNTXZCOFYBN-INIZCTEOSA-N 497.481 3.855 0 50 JHAA O=C(O)[C@@H]1CN(Cc2ccccc2)C[C@@H]1C(=O)Nc1nnc(Cc2cccc(Cl)c2)s1 2325851838 LGNBFKUZYUQKHL-ZWKOTPCHSA-N 456.955 3.554 0 50 JHAA CC(C)C[C@@H](C(=O)Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1)N1C(=O)c2ccccc2C1=O 791083 VWCHRQOCLFHLAH-NRFANRHFSA-N 492.557 3.532 0 50 JHAA CCOc1ccc(NC(=O)CSc2nnc(CNC(=O)c3ccc(C)cc3)n2CC)cc1 1121031 IACYSROBUQBAIG-UHFFFAOYSA-N 453.568 3.666 0 50 JHAA COc1ccc(CCNC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccccc2)cc1OC 2466367 QDCUCCKHJKHHTH-UHFFFAOYSA-N 468.575 3.566 0 50 JHAA COc1cc(OC)cc(C(=O)Nc2ccc(S(=O)(=O)Nc3cc(OC)ccc3OC)cc2)c1 2843765 BVEANRZQNMWNQL-UHFFFAOYSA-N 472.519 3.774 0 50 JHAA Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)CSc3nc4ccccc4[nH]3)cc2)n1 2969237 OYMIQKHRKDGWPP-UHFFFAOYSA-N 468.564 3.501 0 50 JHAA CCCOC(=O)c1ccc(NC(=S)NC(=O)c2ccccc2I)cc1 2979151 VMLXQFXPPZYNSN-UHFFFAOYSA-N 468.316 3.985 0 50 JHAA C[C@@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(=O)OCc1ccccc1 5023253 SDIOGIKUWJQQCP-HYBUGGRVSA-N 460.530 3.772 0 50 JHAA COc1ccc([C@@H](CC(=O)O)NC(=O)c2cc3cc(Br)ccc3oc2=O)cc1OC 8868757 AWDUKUWRHUOKBF-OAHLLOKOSA-N 476.279 3.519 0 50 JHAA CCNC(=O)c1cn([C@@H](C)CC)cc(C(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)c1=O 11786527 KEXQMOQXNPZDCR-INIZCTEOSA-N 478.515 3.550 0 50 JHAA COc1ccc(C[C@@]2(CCC(=O)N[C@@H](C)Cn3ccc4ccccc43)CCC(=O)N2)cc1OC 11790481 AYBPNDKRLNLQQG-UZTOHYMASA-N 463.578 3.835 0 50 JHAA C[C@@]1(C2CCN(Cc3c[nH]nc3-c3ccccc3)CC2)NC(=O)N(Cc2ccc(F)cc2)C1=O 11911885 QEQBKPVQUQMZRF-SANMLTNESA-N 461.541 3.939 0 50 JHAA O=C1N[C@@](c2ccccn2)(C2CCN(Cc3c(F)cccc3Cl)CC2)C(=O)N1C[C@H]1CCCO1 11912526 OSZLZYASCFSWGR-IQGLISFBSA-N 486.975 3.712 0 50 JHAA COCC(=O)Nc1cc(C(=O)N[C@@H]2CCCN(Cc3ccccc3)C2)c2c(c1)nc(C1CCC1)n2C 12241065 OCONUISRZYSHGN-OAQYLSRUSA-N 489.620 3.820 0 50 JHAA Cc1nc(NC(=O)NS(=O)(=O)c2ccccc2Cl)sc1C(=O)Nc1ccccc1 13548968 MAHFAZSMVIJUOG-UHFFFAOYSA-N 450.929 3.868 0 50 JHAA CC(C)CN1C(=O)N(Cc2ccccn2)C(=O)C12CCN(C[C@@H](C)Cc1ccc3c(c1)OCO3)CC2 14743679 ZYLYJWUCGTVVPO-NRFANRHFSA-N 492.620 3.944 0 50 JHAA COc1ccccc1Cn1cc(C(=O)NCc2ccc(C)o2)c(=O)c(C(=O)N2CCC(C)CC2)c1 14953426 SHCVYSCAHXSPTF-UHFFFAOYSA-N 477.561 3.609 0 50 JHAA O=C(Nc1nc2c(s1)C(=O)C[C@@H](C(=O)NCc1ccccc1OC(F)(F)F)C2)c1ccncc1 14974224 MOELNDJEJSVXKJ-AWEZNQCLSA-N 490.463 3.751 0 50 JHAA CCOc1ccc2nc(N3CCC[C@@H](C(=O)N4CCN(C(=O)c5cccs5)CC4)C3)nc(C)c2c1 15008165 DFXOISAZZJZCFQ-LJQANCHMSA-N 493.633 3.599 0 50 JHAA CCOc1ccc(NC(=O)C[C@H]2C(=O)N(c3ccc(OCC)cc3)C(=S)N2C2CC2)cc1 15919329 QHFGIORADKHJHQ-NRFANRHFSA-N 453.564 3.977 0 50 JHAA O=C(CN1CCN(C(=O)c2ccco2)CC1)Nc1ccc(Cl)cc1C(=O)c1ccccc1 54254122 HAWCLWONCPOWJD-UHFFFAOYSA-N 451.910 3.561 0 50 JHAA Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)[C@H](C)OC(=O)C12C[C@H]3C[C@@H](CC(Cl)(C3)C1)C2 221952232 YQAFOSQCSIORDS-ONQFPYBPSA-N 483.030 3.693 0 50 JHAA Cc1ccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@@H]5[C@H]6C=C[C@@H](C6)[C@H]5C4=O)c(C)c3)CC2=O)cc1 239235428 VYJVABATGHLSAZ-KLCOADPKSA-N 470.525 3.573 0 50 JHAA COCCCN1C(=O)[C@@H]2[C@@H](C(=O)c3cccs3)N3c4ccc(C)cc4C(C)=C[C@@H]3[C@@H]2C1=O 245255422 HQHONMSTDOVYEZ-GBAJDQEWSA-N 450.560 3.551 0 50 JHAA COC(=O)C[C@H](c1ccc(OC)c(CO)c1)c1c(O)cc(C)n(CCc2c[nH]c3ccccc23)c1=O 253412336 QQWDNFMJOGHNNG-JOCHJYFZSA-N 490.556 3.782 0 50 JHAA biogenic COc1ccc(CN2C(=O)N[C@H](CCC(=O)N[C@H]3CCCc4c3[nH]c3ccccc43)C2=O)cc1OC 409413801 DPGVYFSATYGMHV-LEWJYISDSA-N 490.560 3.580 0 50 JHAA Cc1nc([C@H]2CCCN(C(=O)c3c(C(F)(F)F)nc4n3CCCC4)C2)oc1C(=O)NC1CCC1 1875391986 PACDFBLTGQBQEK-AWEZNQCLSA-N 479.503 3.837 0 50 JHAA Cc1ccc(C)c(-n2c(S)nnc2CSc2nnc(-c3ccn(C)n3)n2C[C@@H]2CCCO2)c1 2792377 OBJNTIKWSWINSQ-INIZCTEOSA-N 482.639 3.636 0 50 JHAA COc1ccc(C(=O)CSc2nnc(CC(=O)Nc3cccc(C(F)(F)F)c3)n2C)cc1 2881388 JFHQBIKRSRWNJY-UHFFFAOYSA-N 464.469 3.999 0 50 JHAA CC(C)c1cc(C(=O)N2CCC(n3nccc3NC(=O)CCOc3ccccc3)CC2)on1 11707581 UPXBNWUZRQSUOS-UHFFFAOYSA-N 451.527 3.879 0 50 JHAA COCc1nc2cc(NC(=O)Cc3ccccc3)cc(C(=O)NC[C@@H]3OCCc4ccccc43)c2n1C 12161502 HNGCKNOHTWBKLZ-VWLOTQADSA-N 498.583 3.945 0 50 JHAA CC[C@]1(C2CCN(C(=O)c3cccc(C)c3C)CC2)NC(=O)N(Cc2ccc3c(c2)OCO3)C1=O 12212784 IJWLBJUUHUCJFD-HHHXNRCGSA-N 477.561 3.785 0 50 JHAA C[C@H](NC(=O)c1ccccc1NC(=O)CN(c1ccccc1F)S(C)(=O)=O)c1ccccc1 12383878 GVBLDIUCZIGVLS-KRWDZBQOSA-N 469.538 3.721 0 50 JHAA CCc1c(C(=O)NC[C@@H]2CCCN3CCCC[C@H]23)c(=O)cc(C)n1Cc1ccccc1OC 14984815 CIOSFIDOCJOCQI-NZQKXSOJSA-N 451.611 3.770 0 50 JHAA CN1C(=O)N(C)C(=O)C(CCc2ccncc2)(Cc2ccc(OCc3ccccc3)cc2)C1=O 16183365 KQJGBVBYSWLVDV-UHFFFAOYSA-N 457.530 3.873 0 50 JHAA CCOCCCNC(=O)c1c(NC(=O)c2nc(SC)ncc2Cl)sc2c1CCC2 16447756 QXVONERQGCNTJY-UHFFFAOYSA-N 455.005 3.811 0 50 JHAA O=C(Oc1cccc2cccnc12)[C@H](Cc1ccccc1)N1C(=O)[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@H]34)[C@H]2C1=O 239121210 JNASBIMPKSETBB-LTZOZSNBSA-N 464.521 3.805 0 50 JHAA O=C(COC(=O)c1ccc(N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@H]45)[C@H]3C2=O)cc1)c1ccc(Cl)cc1 239173914 OXCMENIPECJHDG-UCHKQQSZSA-N 461.901 3.937 0 50 JHAA CN1C(=O)[C@@]23CCCCN2C[C@@]12C[C@]1(C(=O)Nc4c1ccc1c4OC=CC(C)(C)O1)C(C)(C)[C@H]2C3 256505931 KYKUTNUWXQVSSU-DVVHOTARSA-N 477.605 3.825 0 50 JHAA biogenic Cc1ccc(C(=O)NCCn2c3nc4ccccc4[nH]c-3c(S(=O)(=O)c3ccc(C)cc3)c2=N)cc1 334158298 FIRSNZVRGQYFBB-UHFFFAOYSA-N 499.596 3.828 0 50 JHAA CC1(C)CN(C(=O)NCc2nc([C@@H]3CCCO3)n[nH]2)C[C@H](c2cccc(C(F)(F)F)c2)O1 1478883587 RWDOXMFKWQXJNE-JKSUJKDBSA-N 453.465 3.737 0 50 JHAA COc1ccc(NC(=O)c2cc(S(=O)(=O)NC[C@H]3CCCO3)c(Cl)cc2Cl)cc1 1424437 VLRHQVHLVGITAW-CQSZACIVSA-N 459.351 3.712 0 50 JHAA COc1ccc(S(=O)(=O)N(CC(=O)Nc2cccnc2)c2cc(Cl)ccc2OC)cc1OC 6021255 MWLYFYJNCWBPFE-UHFFFAOYSA-N 491.953 3.595 0 50 JHAA COc1cc(CN(Cc2cccnc2)C(=O)c2cn3ccsc3n2)ccc1O[C@H]1CCOC1 11784890 VHDVDMIOHWFUOY-IBGZPJMESA-N 464.547 3.810 0 50 JHAA CN(CCc1ccccc1)C(=O)C[C@]1(c2cccc(F)c2)CC(=O)N(Cc2cccnc2)C1=O 12248047 WBSXXUSHBXVDLY-HHHXNRCGSA-N 459.521 3.509 0 50 JHAA COc1ccc([C@H]2C[C@@H](C(F)(F)F)n3nc(C(=O)N4CCOCC4)c(Cl)c3N2)cc1OC 12850516 FRQHBSPOCKQCTL-DOMZBBRYSA-N 474.867 3.686 0 50 JHAA COc1ccc(C(=O)N2CC(=O)N(CCc3ccccc3)C[C@H](OCc3cccc(F)c3)C2)o1 14540912 VQZJKJHBJCGWNZ-QFIPXVFZSA-N 466.509 3.540 0 50 JHAA CCn1nc(C(=O)N2CCCN(C)CC2)c2c1CC[C@@H](NCC1(c3ccccc3)CCCC1)C2 14743354 TUNCBZPBDMDBFH-HSZRJFAPSA-N 463.670 3.640 0 50 JHAA CCN(CC)[C@@H]1CCN(C(=O)c2cnn(-c3nccc(-c4ccccc4OC)n3)c2C2CC2)C1 14882228 PRFVGELRDCFHPI-LJQANCHMSA-N 460.582 3.772 0 50 JHAA COc1ccc(C(=O)N(Cc2ccc(OC)c(OCC3(C)COC3)c2)C[C@H]2CCCO2)c(OC)c1 14996867 DQPHBEMZBTYEIQ-OAQYLSRUSA-N 485.577 3.949 0 50 JHAA Cn1ccnc1SCCNC(=O)CCN1Cc2ccccc2O[C@H](c2ccccc2F)C1 20167020 MUXVANUFWOTFCQ-QFIPXVFZSA-N 454.571 3.794 0 50 JHAA O=C(NCCc1ccccc1F)[C@@H]1C[C@H](NCc2cccnc2)CN1Cc1cccc(Cl)c1 23362055 WGKAJQDOWSEPJP-ZCYQVOJMSA-N 466.988 3.966 0 50 JHAA COc1cc([C@@H]2[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]3ON2C)ccc1OCc1ccc(F)cc1 138210650 QQXRUXUGJQGXJZ-ISJGIBHGSA-N 476.504 3.885 0 50 JHAA O=C(C[C@@H](c1ccc2c(c1)OCO2)c1c(O)c2ccccc2oc1=O)NCc1ccc2c(c1)OCO2 253470768 CVXGRKXCHTUPQA-SFHVURJKSA-N 487.464 3.794 0 50 JHAA Cc1cc(CN2C(=O)c3ccccc3C2=O)cc(-c2nc(Cn3cnc4ccccc43)no2)c1O 904735436 CUBSMIHKUFIWRR-UHFFFAOYSA-N 465.469 3.945 0 50 JHAA CC(C)c1cc(Br)ccc1S(=O)(=O)N1CCN(C(=O)c2ccc(F)cc2)CC1 2325819780 PVXUVQDOASZHQO-UHFFFAOYSA-N 469.376 3.858 0 50 JHAA O=C(c1nc(C2CC2)n(-c2ccccc2Cl)n1)N1CC[C@H](n2cnc3ccccc3c2=O)C1 2325827641 MBAVWGPEUBNNMW-INIZCTEOSA-N 460.925 3.595 0 50 JHAA CC(C)[C@@H](C(=O)N1CC[C@H](n2cnc3ccccc3c2=O)C1)n1cnc2cc(F)c(F)cc21 2325829819 SWHAEDQDELSACJ-NYHFZMIOSA-N 451.477 3.695 0 50 JHAA COC(=O)C1=CN([C@@H](C)c2ccccc2)C=C(C(=O)OC)C1c1cc(OC)c(OC)c(OC)c1 717245 KQACJIAQZHAEKS-INIZCTEOSA-N 467.518 3.987 0 50 JHAA biogenic,in-vitro Cc1ccc(NC(=O)CSCC(=O)Nc2ncc3c(n2)C[C@H](c2ccco2)CC3=O)cc1 2206639 JYVHGSHTNANRAR-HNNXBMFYSA-N 450.520 3.601 0 50 JHAA COc1ccc(NC(=O)COc2ccc(S(=O)(=O)N(C)Cc3ccccc3)cc2)c(OC)c1 2859222 VXFVXXWOJXZXBH-UHFFFAOYSA-N 470.547 3.542 0 50 JHAA CCCCOc1ccc(NC(=O)CS(=O)(=O)CC(=O)c2ccc(Br)cc2)cc1 2864505 WRNZSQWPTKZGNS-UHFFFAOYSA-N 468.369 3.864 0 50 JHAA CCC(=O)Nc1cccc(NC(=S)NC(=O)c2ccccc2I)c1 2978951 RLYMPPJKXSKZNE-UHFFFAOYSA-N 453.305 3.767 0 50 JHAA COc1ccc(CCNC(=O)CN(Cc2ccc(C)cc2)S(=O)(=O)c2ccccc2)cc1OC 3002915 CUBQNUGDNCALFO-UHFFFAOYSA-N 482.602 3.562 0 50 JHAA 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Cc1ccc(NC(=O)CS[C@H]2CC(=O)N(c3ccc(I)cc3)C2=O)cc1 101006653 DWZUEEQCKSROGV-INIZCTEOSA-N 480.327 3.603 0 50 JHAA O=C(NCc1cccs1)C1CCN(C(=O)c2ncn3c2CO[C@@H](c2ccc(F)cc2)C3)CC1 169775296 XJSWIJUBQZAWLN-OAQYLSRUSA-N 468.554 3.524 0 50 JHAA C[C@]1(C(=O)c2ccc(F)cc2)[C@H]2c3c(ccc4ccccc34)OC(=O)[C@]21C(=O)N1CCOCC1 230035211 LYWLWWPRLMOEMM-GDKKVTFASA-N 459.473 3.730 0 50 JHAA COc1cc([C@@H]2[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@H]3ON2C)ccc1OCc1ccc(F)cc1 248063547 QQXRUXUGJQGXJZ-GVAUOCQISA-N 476.504 3.885 0 50 JHAA Cc1ncc2c(c1CNC(=O)c1ccco1)CCN(C(=O)Cc1c(C)nn(-c3ccccc3)c1C)C2 299769205 LXNCZFOQOCFOGG-UHFFFAOYSA-N 483.572 3.843 0 50 JHAA CC[C@]1(C)Cc2c(sc3c2c(=O)n(C)c2nnc(SCC(=O)c4ccccc4)n32)CO1 1123960 KDBWIPWNXCSTNG-JOCHJYFZSA-N 454.577 3.859 0 50 JHAA Cc1nc2sc3c(c2c(=O)n1NC(=O)c1c(Br)cnn1C)CC[C@H](C(C)(C)C)C3 2777913 QNXKVBSPTMZNKA-NSHDSACASA-N 478.416 3.797 0 50 JHAA C[C@H](Oc1ccccc1)C(=O)Nc1ccc(C(=O)OCc2cc(=O)n3nc(C4CC4)sc3n2)cc1 8607118 ICRSUNYNDCPUJS-HNNXBMFYSA-N 490.541 3.791 0 50 JHAA CCC[C@]1(C2CCN(C(=O)c3cc(F)c(F)cc3F)CC2)NC(=O)N(CC[C@H]2CCCN2C)C1=O 12041499 LTDDUCJEAWAUGF-CRICUBBOSA-N 494.558 3.531 0 50 JHAA COC(=O)[C@@H](CSCc1ccccc1)NC(=O)CSc1nc(C)c(Cc2ccc(O)cc2)[nH]1 12372042 NKIJRRBMXNDPKG-OAQYLSRUSA-N 485.631 3.698 0 50 JHAA C[C@H](OC(=O)CN1C(=O)[C@@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O)C(=O)c1ccccc1 12381086 JMWXJCZXCPRGLF-MYRGYVTBSA-N 465.505 3.693 0 50 JHAA COCC(=O)Nc1c(C(=O)OC)n(CCC(C)C)c2ncc(N[C@H](C)CCn3cccn3)cc12 14530457 URJWOIYMYLOSMV-QGZVFWFLSA-N 470.574 3.541 0 50 JHAA CC(C)CCNC(=O)c1cn(C2CCCC2)cc(C(=O)N2CCC(N3CCCCC3)CC2)c1=O 14963107 QAUSLZJOHVDASX-UHFFFAOYSA-N 470.658 3.830 0 50 JHAA COC(=O)c1cc(CNC(=O)c2ccccc2OC)cc(NS(=O)(=O)c2ccccc2Cl)c1 14983357 OBEZIPSESCKHJR-UHFFFAOYSA-N 488.949 3.866 0 50 JHAA Cc1cc(C)n(CCN2C(=O)c3cccc(N4CCN(Cc5ccc(Cl)cc5)CC4)c3C2=O)n1 14999606 LRASOBCSHANBTB-UHFFFAOYSA-N 477.996 3.772 0 50 JHAA Cc1ccc(C)c(C(=O)COC(=O)[C@H](Cc2ccccc2)N2C(=O)[C@H]3[C@H]4C=C[C@H]([C@H]3C2=O)[C@@H]2C[C@@H]42)c1 239321987 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488.993 3.911 0 50 JHAA Cc1c(C(=O)Nc2sc3c(c2C(=O)N[C@H]2CCS(=O)(=O)C2)CCCC3)oc2ccccc12 8433344 WOPRXNJAAAHCNS-AWEZNQCLSA-N 472.588 3.851 0 50 JHAA CCn1ccc2cc(S(=O)(=O)N3CCC(C(=O)NCCc4ccc(C)cc4)CC3)ccc21 8609449 BBDYVPWCKIPSJE-UHFFFAOYSA-N 453.608 3.729 0 50 JHAA CCN1CCN(C(=O)c2ccc(CN(c3ccccc3)S(=O)(=O)c3ccccc3)cc2)CC1 8830321 UGWUOOMZCXEUBG-UHFFFAOYSA-N 463.603 3.860 0 50 JHAA Cc1ccccc1[C@@]1(CC(=O)N(C)CCc2ccccc2)CC(=O)N(Cc2ccncc2)C1=O 11785706 HWAPSQXGWAZKDJ-MUUNZHRXSA-N 455.558 3.678 0 50 JHAA COc1ccc(C(=O)NCCc2nnc(SC[C@@H]3CCCO3)n2-c2ccccc2F)cc1OC 11790478 NEGZPOARABXHSO-KRWDZBQOSA-N 486.569 3.667 0 50 JHAA O=C1NC(=O)[C@@](CCc2ccccc2)(C2CCN(C(=O)Cc3cccc(C(F)(F)F)c3)CC2)N1 11816128 XLQZJFCGVOKDHZ-XMMPIXPASA-N 473.495 3.698 0 50 JHAA O=C1C[C@H](C(=O)N2CCC3(CC2)C[C@H]3C(=O)Nc2ccc(-n3cccn3)cc2)C2(CCCCC2)O1 12029391 ZQPPOMKWKIZMMZ-YADHBBJMSA-N 476.577 3.706 0 50 JHAA O=C(c1ccccc1C(F)(F)F)N1CCC2(CC1)C[C@H]2C(=O)N1CCN(c2ccccn2)CC1 12165590 SUGWIBLKJGVRJF-FQEVSTJZSA-N 472.511 3.692 0 50 JHAA COc1cc(C[C@@H](C)N2CCC([C@@]3(C)NC(=O)N(Cc4ccc(F)cc4)C3=O)CC2)ccc1O 12191632 AMIKSVWVBCTJGE-WGDIFIGCSA-N 469.557 3.694 0 50 JHAA COC(=O)C1CCN(Cc2ccc3c(c2)CN(C(=O)CCCc2cccs2)CCO3)CC1 12454887 PMPUNWALDDWCHS-UHFFFAOYSA-N 456.608 3.877 0 50 JHAA CNC(=O)c1nn(CC2CCCCC2)c2c1C[C@@H](NC1CCN(Cc3ccccc3)CC1)CC2 14745951 RLNRLYIUNFOXJP-DEOSSOPVSA-N 463.670 3.935 0 50 JHAA COCCN1C(=O)N(Cc2cccc3ccccc23)C(=O)C12CCN(Cc1ccc(O)cc1)CC2 14750496 QKAWLRSMMYGHHL-UHFFFAOYSA-N 473.573 3.991 0 50 JHAA COCC(=O)Nc1c(C(=O)OC)n(CCc2c[nH]c3ccccc23)c2ncc(N[C@H](C)COC)cc12 14752231 FKIAAVPBRJUIMF-MRXNPFEDSA-N 493.564 3.579 0 50 JHAA Cc1cc(Cl)ccc1O[C@@H](C)C(=O)N1CCC2(CC1)C[C@@H]2C(=O)NCCc1ccccn1 14882475 ACYQWJBDHQUDJP-GHTZIAJQSA-N 455.986 3.798 0 50 JHAA COc1ccc(C[C@]2(CCC(=O)N[C@H](C)Cn3ccc4ccccc43)CCC(=O)N2)c(F)c1 14883865 OZRPKPSMXIYYBK-DWXRJYCRSA-N 451.542 3.965 0 50 JHAA CC(=O)Nc1ccc(C(=O)[C@@H](C)OC(=O)c2ccc(S(=O)(=O)N3CCCC[C@H]3C)cc2)cc1 241440003 NOHNXROWPCODRV-IAGOWNOFSA-N 472.563 3.636 0 50 JHAA C[C@@H]1CN(C(=O)c2cc3cccnc3[nH]2)CC2(CCN(C(=O)c3cccc4[nH]ccc34)CC2)O1 1875361532 UPPSOIKGBCGUBJ-QGZVFWFLSA-N 457.534 3.580 0 50 JHAA O=C(C[C@H](O)c1ccc(Cl)cc1)NC1CCN(C(=O)c2cnc3c(F)cccc3c2)CC1 1875379104 NIZJMBADEBQUJT-NRFANRHFSA-N 455.917 3.872 0 50 JHAA COc1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3cc(C)on3)cc2)cc1Br 672595 AOAMRZPABVFEER-UHFFFAOYSA-N 466.313 3.807 0 50 JHAA CCCc1c(C(=O)OCC)c(C(=O)OCC)c2c(-c3ccccc3)nc(N3CCOCC3)nn12 1023799 RVQTWWBCQFZCAA-UHFFFAOYSA-N 466.538 3.539 0 50 JHAA COc1ccc(-c2cc(C(F)(F)F)n3ncc(C(=O)N(C)Cc4cnn(C)c4C)c3n2)cc1OC 2753677 QYQYZJVDJPDUNB-UHFFFAOYSA-N 488.470 3.746 0 50 JHAA Cc1cccc(C(=O)NCCc2nnc(SCC(=O)Nc3cccc(C(F)(F)F)c3)n2C)c1 2859384 SXDYKEORJPGJNM-UHFFFAOYSA-N 477.512 3.846 0 50 JHAA Cc1ccc(S(=O)(=O)N(CCCO)C[C@@H](O)Cn2c3ccccc3c3ccccc32)cc1 2999387 JCNWPEQPKNPEQM-HXUWFJFHSA-N 452.576 3.537 0 50 JHAA COC(=O)c1c(S(=O)(=O)Nc2cccc(C)c2C)sc2c1CCN(C(=O)c1cncs1)C2 11790076 IPMDKZGRAOBUHW-UHFFFAOYSA-N 491.616 3.607 0 50 JHAA COC(=O)c1cc(CNC(=O)C2(c3ccc(Cl)cc3)CCC2)cc(NC(=O)c2cnccn2)c1 12149230 JYQFHQMIVJAPPZ-UHFFFAOYSA-N 478.936 3.907 0 50 JHAA O=C(CCC(=O)c1ccccc1)Nc1cnn(CC(=O)N2CCC(OCc3ccccc3)CC2)c1 12208782 PSLJEBHAGZPLGN-UHFFFAOYSA-N 474.561 3.693 0 50 JHAA COCCN1C(=O)N(Cc2cccc(OC)c2)C(=O)C12CCN(Cc1c(F)cccc1Cl)CC2 14539920 UIAOJOHTCJRHFE-UHFFFAOYSA-N 489.975 3.933 0 50 JHAA CCCn1nc(C(=O)N2CCOCC2)c2c1CC[C@@H](NCc1cc(F)cc(C(F)(F)F)c1)C2 14542808 FINTVFAJRZSCJZ-GOSISDBHSA-N 468.495 3.571 0 50 JHAA CC(C)(C)C(=O)N1CCc2c(c(C(=O)NCCCc3ccccc3)nn2Cc2ccncc2)C1 14732146 HGGWKGQRZVGIQV-UHFFFAOYSA-N 459.594 3.620 0 50 JHAA CCC[C@@]1(C2CCN(C(=O)CCc3ccc(OC)cc3)CC2)NC(=O)N(Cc2ccco2)C1=O 14881542 KWCUEDUQZWVFQB-SANMLTNESA-N 467.566 3.750 0 50 JHAA O=C1NC(=O)[C@](Cc2ccccc2F)(C2CCN(Cc3nc(-c4ccccc4)cs3)CC2)N1 55090062 ZVSHADRIXSBNET-VWLOTQADSA-N 464.566 3.982 0 50 JHAA COc1ccccc1[C@@H]1CN(CC(=O)NC2[C@H]3CC4C[C@H]2CC(O)(C4)C3)Cc2ccccc2O1 248184104 GKAIWZBEIMWAHS-AHYXFSPBSA-N 462.590 3.687 0 50 JHAA COc1ccc([C@@H](CC(=O)NCCCN2CCCCCC2=O)c2cc3c(cc2O)OCO3)cc1 824655101 VOTMDMDLPLVYEN-HXUWFJFHSA-N 468.550 3.560 0 50 JHAA biogenic CCOC(=O)Nc1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccc(OCC)cc3)CC2)cc1 916069901 OCTBPJRUMHAREJ-UHFFFAOYSA-N 475.567 3.693 0 50 JHAA COc1ccc2c(C)c(C(=O)N3CCCCN4CCCC[C@@H]4CC(=O)NCCC3)oc2c1OC 2100534063 RVAMGVVHWYPNHK-LJQANCHMSA-N 471.598 3.745 0 50 JHAA COc1ccccc1OC(=O)c1ccc(Br)c(S(=O)(=O)N2CCCCC2)c1 793013 DBSSVVYLOXTCDC-UHFFFAOYSA-N 454.342 3.852 0 50 JHAA CCOc1ccc(NC(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccc(OC)cc2)cc1 1064652 JDJUQEPMTJJYHP-UHFFFAOYSA-N 454.548 3.924 0 50 JHAA COc1ccc(CCNC(=O)c2ccc(C)c(S(=O)(=O)Nc3ccccc3)c2)cc1OC 2880791 GIUQRUVFXJTUPX-UHFFFAOYSA-N 454.548 3.786 0 50 JHAA O=C(Nc1ccc(Cl)cc1)[C@@H](C(=O)Oc1ccccc1)[C@H](C(=O)O)C(=O)Oc1ccccc1 3109891 VWCJRAYBGYWONK-VQTJNVASSA-N 467.861 3.807 0 50 JHAA COCCN1C(=O)N[C@](Cc2ccc(F)cc2)(C2CCN(Cc3cc4ccccc4[nH]3)CC2)C1=O 11784330 JLAMGOOLSYOMLO-HHHXNRCGSA-N 478.568 3.699 0 50 JHAA CCN(CC)CCN(C)C(=O)c1cnn(-c2nccc(-c3ccc(OC)c(F)c3)n2)c1C1CC1 11880552 RXALENSIPQASAN-UHFFFAOYSA-N 466.561 3.768 0 50 JHAA C[C@@]1(C2CCN(C(=O)Cc3ccc(Cl)cc3)CC2)NC(=O)N(C2Cc3ccccc3C2)C1=O 11880851 DOXJJFWKIVWFCJ-SANMLTNESA-N 465.981 3.599 0 50 JHAA Cc1ccc(CN2CCC([C@]3(c4ccccn4)NC(=O)N(C[C@@H]4CCCO4)C3=O)CC2)c(C)c1 12025104 MUEMHGRYDQTYMZ-WNCULLNHSA-N 462.594 3.537 0 50 JHAA CCc1nc2cc(NC(C)=O)cc(C(=O)NC[C@@H]3COc4ccccc4O3)c2n1Cc1cccnc1 12151166 VSARLEXZCNGGSN-HXUWFJFHSA-N 485.544 3.570 0 50 JHAA O=c1c2c3c(sc2ncn1Cc1cc2ccccc2s1)C[C@H](NCCCN1CCOCC1)CC3 12244508 DLIGAKUNEBKEEG-LJQANCHMSA-N 494.686 3.890 0 50 JHAA COCCN1C(=O)N(CCCc2cccnc2)C(=O)C12CCN(C[C@H](C)c1ccccc1)CC2 14533130 HLEWTFZJNDGGLV-QFIPXVFZSA-N 464.610 3.563 0 50 JHAA O=C(NCc1ccccn1)c1nn(CCc2ccccc2)c2c1CN(C(=O)Cc1ccsc1)CC2 14542030 KENMPIYZBOBYBE-UHFFFAOYSA-N 485.613 3.640 0 50 JHAA CS(=O)(=O)N(CC(=O)NCCSc1ccc(Cl)cc1)c1ccc(Br)cc1 16248302 GDXBGFQWCGBURN-UHFFFAOYSA-N 477.833 3.777 0 50 JHAA O=C(NCc1cccc(Cl)c1)C1CCN(C(=O)c2ncn3c2CO[C@H](c2ccccc2)C3)CC1 169758706 VQBYPQLCIKPPLF-QHCPKHFHSA-N 478.980 3.977 0 50 JHAA COC(=O)c1c(OCCc2cccs2)cc(=O)n2c1CCN(Cc1ccc(C)cc1)CC2 299768316 JSMHMLFXHXFPGV-UHFFFAOYSA-N 452.576 3.685 0 50 JHAA COCCCN(C[C@@H]1CCCN2CCCC[C@@H]12)C(=O)C[C@@H]1NC(=O)N(c2ccc(C(C)C)cc2)C1=O 409415258 YJOKVJLOOWRJQW-HVCNVCAESA-N 498.668 3.755 0 50 JHAA O=C(Cc1ccc2nc(O)[nH]c2c1)N[C@@H]1Cc2ccccc2[C@H]1NC(=O)C1CC(=C2CCC2)C1 2325877211 MMRZZHCQZWHZCW-ILBGXUMGSA-N 456.546 3.600 0 50 JHAA CC(C)C[C@H](C(=O)Nc1sc2c(c1C(N)=O)CC[C@H](C)C2)N1C(=O)c2ccccc2C1=O 622261 FSRRSZJGSVPYFZ-SUMWQHHRSA-N 453.564 3.621 0 50 JHAA C[C@@H](NC(=O)C1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1)c1ccccc1 1093665 FGMWHPROCYQJDB-OAHLLOKOSA-N 451.386 3.727 0 50 JHAA COc1cccc2cc(C(=O)C[C@@]3(O)C(=O)N(Cc4ccccc4)c4ccccc43)c(=O)oc12 1127998 CCNUXFSTWRLTEQ-MHZLTWQESA-N 455.466 3.809 0 50 JHAA COc1ccc(CCNC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccc(C)cc2)cc1 2994797 PQIMIIJKUHVWLR-UHFFFAOYSA-N 452.576 3.866 0 50 JHAA Cc1cc(I)ccc1N1C(=O)C[C@@H](Sc2ccccc2C(=O)O)C1=O 6162647 CMSXVEDJDZCPSR-OAHLLOKOSA-N 467.284 3.722 0 50 JHAA CC(=O)N1CCN(c2ccc(NC(=S)NC(=O)COc3ccc(C(C)(C)C)cc3)cc2)CC1 8690064 JRIAIQYDOJGFJQ-UHFFFAOYSA-N 468.623 3.545 0 50 JHAA CC(C)n1cc(C(=O)NC2CCCCCC2)c(=O)c(C(=O)N2CCN(C(=O)c3cccs3)CC2)c1 12278747 UBPMUTBKVJHNRN-UHFFFAOYSA-N 498.649 3.542 0 50 JHAA O=C(c1ccn(COc2c(Cl)cccc2Cl)n1)N1N=C(C(F)F)C[C@@]1(O)C(F)F 13960089 SQDKWYURIMDISN-MRXNPFEDSA-N 455.195 3.647 0 50 JHAA COc1cc(=O)n2c(c1C(=O)N(C)Cc1nccs1)CCN(CC[C@H](C)c1ccc(C)o1)CC2 14879429 DSIPZCFDIZBJOL-KRWDZBQOSA-N 484.622 3.539 0 50 JHAA O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)CF)OCc1ccccc1 25667985 CAILNONEKASNSH-ZEQRLZLVSA-N 462.521 3.790 0 50 JHAA COc1ccc([C@@H](C)NC(=O)C2CCN(C(=O)c3ncn4c3CO[C@H](c3ccccc3)C4)CC2)cc1 169758547 AVMABJKPHQQEKZ-CLOONOSVSA-N 488.588 3.893 0 50 JHAA CCN(CC)c1nc2sc(C(=O)OCC(=O)N3CCN(Cc4ccsc4)CC3)cc2s1 744556112 LXPSFWKHKNOFCL-UHFFFAOYSA-N 478.665 3.767 0 50 JHAA CS(=O)(=O)N(CC(=O)Nc1ccccc1C(F)(F)F)c1ccc(I)cc1 1126078 UUEYJVWNLLYNNX-UHFFFAOYSA-N 498.264 3.715 0 50 JHAA COc1ccc(C)cc1N(CC(=O)Nc1ccccc1C(=O)N[C@@H](C)c1ccccc1)S(C)(=O)=O 1145146 KORADQLSPWPCKB-IBGZPJMESA-N 495.601 3.899 0 50 JHAA CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(C)o3)c(=O)n2[C@@H]1c1cccs1 1168513 XRVPONSMEFSDHZ-PZNLSKEWSA-N 476.579 3.899 0 50 JHAA COC(=O)c1c(I)sc(I)c1Br 4088409 QGIMPNBTSJTNRA-UHFFFAOYSA-N 472.867 3.506 0 50 JHAA CC(=O)N1c2ccc(S(=O)(=O)N3CCC[C@H](C(=O)Nc4cc(C)cc(C)c4)C3)cc2C[C@@H]1C 9428804 ZNOAYIBUHQKWSP-ICSRJNTNSA-N 469.607 3.640 0 50 JHAA Cc1ncc2c(c1CNC(=O)CN1CCCCC1)CCN(C(=O)c1csc(-c3cccs3)n1)C2 11882204 AVKNXDDPGCOYJZ-UHFFFAOYSA-N 495.674 3.876 0 50 JHAA O=C([C@H]1C[C@@H]2C=C[C@H]1C2)N1CCC([C@]2(c3cccnc3)NC(=O)N(Cc3ccc(F)cc3)C2=O)CC1 11911421 AZOPLZSMNGAOPM-DCDXGHCJSA-N 488.563 3.619 0 50 JHAA O=C(c1csc2c1CCCC2)N1CCc2c(c(C(=O)N3CCCC3)nn2Cc2ccncc2)C1 14534128 GMIWSXFOWKRYDP-UHFFFAOYSA-N 475.618 3.701 0 50 JHAA COc1ccc([C@@H]2[C@H]3C(=O)N(c4ccc(OC)cc4)C(=O)[C@@]3(c3ccccc3)N3CCCN23)cc1 19172914 GVXIQEFHAAJYCE-OARDWFSCSA-N 469.541 3.766 0 50 JHAA CN1CCN(C2(CN[C@@H]3CCc4c(sc5ncn(C6CCCC6)c(=O)c45)C3)CCCCC2)CC1 23158369 KDGJSWMKZNZBOI-HXUWFJFHSA-N 483.726 3.970 0 50 JHAA COC(=O)CC[C@H]1CN(Cc2ccccc2)CC[C@@H]1N1CCN(c2ccccc2OC)CC1 34925621 OIJYVUARTLZTEQ-ZEQRLZLVSA-N 451.611 3.661 0 50 JHAA Cc1cccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@@H]5CC[C@H](C)C[C@H]5C4=O)cc3)CC2=O)c1 239203205 RYIVNMWRLJRPKY-OUVAMTEUSA-N 460.530 3.879 0 50 JHAA COc1ccc([C@@H]2Nn3c(nnc3-c3ccccc3)S[C@@H]2C(=O)NC[C@H]2CCCO2)cc1Cl 245311705 QNYHWSZUPKZAQA-UXPWSPDFSA-N 485.997 3.661 0 50 JHAA CC1=NN(c2ccccc2)C(=O)[C@@]12Cc1ccc(Cl)cc1N1CCN(c3ncccn3)C[C@H]12 248057968 YZYYWTRSNBGLPR-DHLKQENFSA-N 458.953 3.790 0 50 JHAA Cc1ccccc1S(=O)(=O)NCC(=O)Nc1ccc(Br)cc1C(=O)c1ccccc1 253428835 RJANXBPFBHKEMR-UHFFFAOYSA-N 487.375 3.906 0 50 JHAA COc1cccc(NC(=O)CN(c2ccc(OC)cc2OC)S(=O)(=O)c2ccc(C)cc2)c1 821270 AKQRPDFKPSNTLN-UHFFFAOYSA-N 470.547 3.855 0 50 JHAA COc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(OC)c(Cl)c3)CC2)cc1C 1057868 ASKHKIZBOBSZSR-UHFFFAOYSA-N 452.960 3.705 0 50 JHAA Cc1ccc(Cl)cc1N1CCN(C(=O)CN(c2cccc(C(F)(F)F)c2)S(C)(=O)=O)CC1 1127179 DDNZWDWOJJVYMY-UHFFFAOYSA-N 489.947 3.782 0 50 JHAA CCOC(=O)c1ccc(NC(=O)CSc2nnc([C@H](C)NC(=O)c3cccc(C)c3)n2C)cc1 1145433 CQHLUVAKBQHNHP-INIZCTEOSA-N 481.578 3.522 0 50 JHAA COc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)cc3Cl)cc2)nc(OC)n1 1515887 POONGHACKXENIX-UHFFFAOYSA-N 483.333 3.854 0 50 JHAA CCc1ccc(-n2nnnc2SCC(=O)Nc2ccc(I)cc2)cc1 2888616 QWVWIJROWVFPRL-UHFFFAOYSA-N 465.320 3.560 0 50 JHAA COc1ccc(N([C@@H](C)C(=O)NCCSCc2cccc(Cl)c2)S(C)(=O)=O)cc1 2984264 QVXQGHVHOKZDCT-HNNXBMFYSA-N 457.017 3.553 0 50 JHAA CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(Br)s3)c(=O)n2[C@H]1c1ccccc1 6489292 HRDQABLIYSYVQU-OTMARIDSSA-N 489.416 3.622 0 50 JHAA CN(CCc1ccccn1)C(=O)C[C@]1(c2ccccc2Cl)CC(=O)N(C2CCCC2)C1=O 12210564 FKHDBXZOQMZRNL-RUZDIDTESA-N 453.970 3.766 0 50 JHAA CC(C)/C=C/C(=O)N1CCC([C@]2(c3cccnc3)NC(=O)N(Cc3ccc(F)cc3)C2=O)CC1 12211606 GGECKEGAGJGSQW-NIAUNUSRSA-N 464.541 3.619 0 50 JHAA O=S(=O)(c1ccccc1)n1cc(I)c2cc(Br)cnc21 14401030 BVYHANZXUBVRRV-UHFFFAOYSA-N 463.094 3.640 0 50 JHAA in-vitro CCOC(=O)C1CCN(CN2C(=O)[C@]3(S[C@H](C)C(=O)N3c3ccc(F)cc3)c3ccccc32)CC1 15228609 UNLBRMAXOCJMAJ-WGDIFIGCSA-N 497.592 3.726 0 50 JHAA CC(C)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N1[C@H](C(=O)O)[C@@H](C)OC1(C)C 71788146 OPMOLWFENHTLNA-XARZLDAJSA-N 480.561 3.986 0 50 JHAA O=C(COC(=O)c1ccc(N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@@H]45)[C@H]3C2=O)cc1)c1ccc(Cl)cc1 239173913 OXCMENIPECJHDG-PWCQDKJGSA-N 461.901 3.937 0 50 JHAA COC(=O)c1cncc(C(=O)N2CCCCN3CCCC[C@@H]3CCc3cccc(c3)OCC2)c1 1857704558 XGYSXLCGAUBDCS-XMMPIXPASA-N 465.594 3.970 0 50 JHAA Cc1noc([C@@H]2CCN(S(=O)(=O)c3ccc(NC(=O)c4cccc5ccccc45)cc3)C2)n1 1857799189 QKICDPDPXLLBKF-GOSISDBHSA-N 462.531 3.962 0 50 JHAA CCOC(=O)c1c(NC(=O)Cn2sc3ccccc3c2=O)sc(C(=O)N(CC)CC)c1C 1875253250 GLMYPCTZAMOASZ-UHFFFAOYSA-N 475.592 3.730 0 50 JHAA O=S(=O)(NC1C[C@H](C(F)(F)F)C[C@@H](C(F)(F)F)C1)c1ccc(Cl)c(-c2nn[nH]n2)c1 1875334284 IRHKSDPIILOMKZ-HTQZYQBOSA-N 477.818 3.708 0 50 JHAA Cc1cccc([C@H](O)CN(Cc2ccccc2)C(=O)N[C@H]2CCCN(c3cc(C)nn3C)C2)c1 2325830013 XRNMQUISUYQMIM-LOSJGSFVSA-N 461.610 3.951 0 50 JHAA O=C(Cc1cc2nc[nH]c2cc1Br)N[C@@H](Cc1csc(Br)c1)C(=O)O 2325877406 QJONQQCCZLWCLT-ZDUSSCGKSA-N 487.173 3.504 0 50 JHAA COC(=O)c1c(NC(=O)[C@H](C(C)C)N2C(=O)c3ccccc3C2=O)sc2c1CC[C@H](C)C2 943840 RKMDXEPYOKZONG-DJJJIMSYSA-N 454.548 3.919 0 50 JHAA COC(=O)c1ccc(NC(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccc(Cl)cc2)cc1 1144831 LBSWMZFZOHGDOK-UHFFFAOYSA-N 472.950 3.956 0 50 JHAA Cc1cc(C)cc(N([C@@H](C)C(=O)Nc2ccc(I)cc2)S(C)(=O)=O)c1 2872348 IJBSHKPMMWFWNG-AWEZNQCLSA-N 472.348 3.701 0 50 JHAA CCOc1ccc(N(CC(=O)NCCSCc2ccc(Cl)cc2)S(C)(=O)=O)cc1 2931946 ONDUUIMXKRQRGF-UHFFFAOYSA-N 457.017 3.554 0 50 JHAA CN(C(=O)Cn1cccn1)[C@H](Cc1ccccc1)C1CCN(C(=O)c2cccc(-n3cccn3)c2)CC1 11840963 KNZKLMVAEZIRGY-HHHXNRCGSA-N 496.615 3.691 0 50 JHAA Cc1ccccc1[C@]1(CC(=O)N(CC2CC2)C[C@@H]2CCCO2)CC(=O)N(Cc2ccccc2)C1=O 11869374 PHELPROGGBPLFE-OUTSHDOLSA-N 474.601 4.000 0 50 JHAA COCCN1C(=O)C[C@@](CC(=O)N2CCC[C@@H]2c2nc3ccccc3s2)(c2ccccc2F)C1=O 12039991 YLVVRDLLNLXDKM-IBVKSMDESA-N 495.576 3.832 0 50 JHAA COc1ccc(NC(=O)[C@H]2CC23CCN(C(=O)Cc2nc(-c4ccccc4)n[nH]2)CC3)cc1Cl 12123488 JQTFKBXEDXGUIP-GOSISDBHSA-N 479.968 3.944 0 50 JHAA COCCNC(=O)c1cn(CCC(C)C)cc(C(=O)NCC2(c3ccccc3)CCCC2)c1=O 12181262 TUWAIJJSAVSFAV-UHFFFAOYSA-N 467.610 3.512 0 50 JHAA COc1cc([C@H]2CC(=O)Nc3c2c(=O)nc2sccn32)ccc1OCc1ccccc1F 12419587 MSKVHYJDKCKZJF-OAHLLOKOSA-N 451.479 3.957 0 50 JHAA COCc1ccc(C(=O)Nc2ccc(-c3nc(CNC(=O)C(=O)CC(C)C)c(C)o3)cc2)o1 14879860 CPZKCFFRMAIWEV-UHFFFAOYSA-N 453.495 3.873 0 50 JHAA COC(=O)c1ccc(C(=O)OC)c(NC(=O)c2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2)c1 16310506 LNFORWUDMKLQGO-UHFFFAOYSA-N 482.514 3.621 0 50 JHAA CCCn1c(=O)c(C(=O)Nn2c(Cc3ccccc3)nc3ccccc3c2=O)c(O)c2ccccc21 100667693 ARYIQPZPQFCHKR-UHFFFAOYSA-N 480.524 3.802 0 50 JHAA COc1ccc(-c2cc(=O)n3c4ccccc4n(CC(=O)Nc4ccccc4OC)c3n2)cc1 170624013 FLGDLVOJMRBDNK-UHFFFAOYSA-N 454.486 3.972 0 50 JHAA CCOc1ccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@@H]5[C@H]6C=C[C@@H]([C@@H]7C[C@H]67)[C@H]5C4=O)cc3)CC2=O)cc1 239229101 URWDOMIRPKGNRM-LNYXAMDSSA-N 512.562 3.601 0 50 JHAA CC(C)(C)C(=O)[C@@H]1[C@@H]2C(=O)N(c3ccc(F)c(Cl)c3)C(=O)[C@H]2[C@@H]2c3ccccc3C=NN12 248268427 PGEVUJPBFBCITP-ZRNYENFQSA-N 453.901 3.973 0 50 JHAA CCN1C(=O)[C@]2(c3ccccc31)[C@@H]1C(=O)N(c3ccccc3C(F)(F)F)C(=O)[C@H]1[C@H]1CCCN12 249685122 FHIXKGYRGKAFAC-XUJKJYMVSA-N 469.463 3.551 0 50 JHAA CC1(C)CN(C(=O)NCc2nc([C@H]3CCCO3)n[nH]2)C[C@H](c2cccc(C(F)(F)F)c2)O1 1478883586 RWDOXMFKWQXJNE-HZPDHXFCSA-N 453.465 3.737 0 50 JHAA CCOC(=O)[C@H](C)Oc1ccc([C@H]2NC(=O)NC(C)=C2C(=O)Nc2ccc(C)cc2)cc1OC 1110282 GCHJBBAVFXPJEY-KSFYIVLOSA-N 467.522 3.601 0 50 JHAA Cc1ccc(NC(=O)c2cc(NC(=O)[C@H]3CC=CC[C@@H]3C(=O)O)ccc2N2CCOCC2)cc1 1115825 NMQGWSIHJBGHRW-SFTDATJTSA-N 463.534 3.689 0 50 JHAA COC(=O)c1ccccc1NC(=O)CN(c1ccc(OC)cc1)S(=O)(=O)c1ccc(C)cc1 1181872 RDDRPZQROPCGAL-UHFFFAOYSA-N 468.531 3.624 0 50 JHAA Cc1ccc(-n2nnnc2SCC(=O)Nc2ccccc2I)cc1C 2885224 BAHQEOICDDTKCE-UHFFFAOYSA-N 465.320 3.615 0 50 JHAA COc1ccccc1CCNC(=O)Cc1ccc(N2CCC(NCCc3ccco3)CC2)cc1 11908853 MAJVSQBGZJYHLC-UHFFFAOYSA-N 461.606 3.991 0 50 JHAA COc1cccc(CNCc2ccc(OC)c(OC[C@H](O)CN(C)Cc3ccccc3)c2)c1 11998973 RBYHWXBYVIFLKT-XMMPIXPASA-N 450.579 3.865 0 50 JHAA C[C@H](Cc1ccc2c(c1)OCO2)CN1CCC([C@@]2(C)NC(=O)N(Cc3ccsc3)C2=O)CC1 12036185 BJZMPVOOSXPYPO-CRICUBBOSA-N 469.607 3.878 0 50 JHAA C[C@@]1(C2CCN(C(=O)c3ccc4ccccc4n3)CC2)NC(=O)N(C2Cc3ccccc3C2)C1=O 12100055 YCDLZLMPRNNHBE-NDEPHWFRSA-N 468.557 3.565 0 50 JHAA CN(CCc1nc2cc(Cl)ccc2[nH]1)C(=O)Cn1cc(NC(=O)c2ccccc2F)cn1 12149611 JIRFNPILSHHCIH-UHFFFAOYSA-N 454.893 3.505 0 50 JHAA CC(=O)c1cccc(N(CC(=O)Nc2ccc(OCc3ccccc3)cc2)S(C)(=O)=O)c1 12380207 NJPHVUHOMBHMED-UHFFFAOYSA-N 452.532 3.873 0 50 JHAA CCCn1c2ccccc2c2nnc(SCC(=O)Nc3ccc(C(=O)N4CCOCC4)cc3)nc21 12411491 BAKBTMCCGWIDOE-UHFFFAOYSA-N 490.589 3.593 0 50 JHAA Cc1c(CN2CCC3(CC2)C(=O)N(CCCc2cccnc2)C(=O)N3Cc2ccccc2)cnn1C 14540840 RMQVZTRJRHQZCU-UHFFFAOYSA-N 486.620 3.555 0 50 JHAA CS(=O)(=O)c1ccc(-c2ccc3c(c2)C[C@H](CNC(=O)Cc2ccc(F)c(F)c2)O3)cc1 14884112 VANOFCWKPLEKMB-LJQANCHMSA-N 457.498 3.698 0 50 JHAA C[C@@H](NC(=O)c1ccc(CN2CCN(c3ccccn3)CC2)[nH]c1=O)c1cccc2ccccc12 14953609 ALNITGDTUOMRDU-HXUWFJFHSA-N 467.573 3.736 0 50 JHAA Cc1nc(N2CCC(C(=O)NC3CCCCCCC3)CC2)nc2cc(S(C)(=O)=O)ccc12 14989205 OMFXAHFWFCJTJO-UHFFFAOYSA-N 458.628 3.787 0 50 JHAA COc1ccc(CN(C)Cc2nnc(SCc3ccccn3)n2C[C@@H]2CCCO2)c(OC)c1 15001122 WRTXQDCYOLVBTL-NRFANRHFSA-N 469.611 3.794 0 50 JHAA CCN1C(=O)C[C@](CC(=O)N2CCC(Oc3cccnc3)CC2)(c2cccc(C(F)(F)F)c2)C1=O 15006798 IOXILEFKLNTLPS-XMMPIXPASA-N 489.494 3.577 0 50 JHAA O=C(CCCCCN1C(=O)[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@H]34)[C@H]2C1=O)OCC(=O)c1ccc(Br)cc1 239038406 DCZIDVMRBGSCBY-BVPHUKPHSA-N 500.389 3.789 0 50 JHAA C[C@@]1(CCc2ccccc2)NC(=O)N(NC(=O)CN2CCCC[C@H]2c2nc3ccccc3s2)C1=O 252444240 XWKSZENLPJRBOL-FNZWTVRRSA-N 491.617 3.798 0 50 JHAA O=C(N[C@H]1CCc2ccccc2C1)N[C@@H]1CCN(c2cc(C(F)(F)F)nc(-c3ccncc3)n2)C1 1875389107 BYZWFPFRDVCLKN-VQTJNVASSA-N 482.510 3.993 0 50 JHAA CC1CCN(S(=O)(=O)c2ccc(NS(=O)(=O)c3ccc(Br)cc3)cc2)CC1 1115536 VWVVQSJTIQGGBF-UHFFFAOYSA-N 473.414 3.671 0 50 JHAA CCOc1ccccc1N(CC(=O)Nc1ccccc1C(=O)N[C@@H](C)c1ccccc1)S(C)(=O)=O 1127110 POMXOSITKGJVKX-IBGZPJMESA-N 495.601 3.981 0 50 JHAA O=C(c1nn2c(c1Br)N[C@@H](c1ccccc1)C[C@@H]2C(F)(F)F)N1CCOCC1 1214860 QRWGMXFAQDFDSY-CHWSQXEVSA-N 459.266 3.778 0 50 JHAA Cc1ccc(-n2c(SCC(=O)Nc3ccc(S(N)(=O)=O)cc3)nnc2-c2cccs2)cc1 2447353 BLCPOKLGQQYUHI-UHFFFAOYSA-N 485.616 3.682 0 50 JHAA O=C(CN1C(=O)COc2ccc(Cl)cc21)Nc1cc(C(F)(F)F)ccc1N1CCOCC1 9236112 BNSNEGBXDDQUKU-UHFFFAOYSA-N 469.847 3.560 0 50 JHAA CCN(CC)CCN(CC)C(=O)c1cnn(-c2ncc3c(n2)-c2ccccc2CCC3)c1COC 12280018 BQUDESPPQUTQTK-UHFFFAOYSA-N 476.625 3.768 0 50 JHAA O=C(O)CCC/C=C\C[C@H]1[C@H](/C=C/[C@H](O)COc2cccc(C(F)(F)F)c2)[C@@H](O)C[C@H]1O 13545806 WWSWYXNVCBLWNZ-CHPNCWRZSA-N 458.473 3.560 0 50 JHAA in-man CS(=O)(=O)N(CC(=O)NCc1ccccn1)c1ccc(C23CC4CC(CC(C4)C2)C3)cc1 14153427 WQAUDBNMWXZQPA-UHFFFAOYSA-N 453.608 3.632 0 50 JHAA COC(=O)c1c(S(=O)(=O)NCc2ccccc2)sc2c1CCN(C(=O)c1cccc(C)c1)C2 14976134 BYCHGCFGQHOQPY-UHFFFAOYSA-N 484.599 3.520 0 50 JHAA CCC[C@@]1(C2CCN(C(=O)CCCc3ccccc3)CC2)NC(=O)N(CC[C@H]2CCCN2C)C1=O 15071762 NXMOOAMMMVDZRR-YWEHKCAJSA-N 482.669 3.823 0 50 JHAA CC(=O)Nc1cc(C(=O)N2CCN(Cc3cccc(C)c3)CC2)cc2ncn(CCc3ccccn3)c12 23129692 NWWBZDAOZGCKGW-UHFFFAOYSA-N 496.615 3.899 0 50 JHAA Cn1c(=O)c2c(nc(CN(Cc3ccccc3)Cc3ccccc3)n2Cc2ccccc2)n(C)c1=O 61912106 LNCRZRLBHJMDMM-UHFFFAOYSA-N 479.584 3.684 0 50 JHAA COc1ccc(CCC(=O)N2CCC[C@@H](n3cc(-c4nc(-c5ccccc5)no4)nn3)C2)cc1 169780696 VUJGBJRRDJPPRZ-HXUWFJFHSA-N 458.522 3.800 0 50 JHAA CCN(C[C@H]1CCCO1)C(=O)C[C@@]1(c2ccc(-c3ccccc3)cc2)CC(=O)N(C2CC2)C1=O 299764710 CRAYHPBYGNSPEQ-YWEHKCAJSA-N 460.574 3.930 0 50 JHAA O=C(Nc1ccc(-c2csc(N3CCOCC3)n2)cc1)Nc1cnn(C[C@H]2CCCO2)c1 919773058 SXLPTXXEMOHELF-LJQANCHMSA-N 454.556 3.666 0 50 JHAA CCOC(=O)c1c(NC(=S)NC(=O)c2c(Cl)cnn2C)sc2c1CC[C@@H](CC)C2 651223 JQCPZLZJOMPHKD-SNVBAGLBSA-N 455.005 3.953 0 50 JHAA CS(=O)(=O)N(CC(=O)Nc1ccc2c(c1)OCCO2)c1ccc(Oc2ccccc2)cc1 785428 OPMUFLYVUOFIFL-UHFFFAOYSA-N 454.504 3.655 0 50 JHAA COc1ccc(CC(=O)N2N=C(c3ccc(Br)cc3)C[C@@]2(O)C(F)(F)F)cc1 1151687 MDOUCBHVNASIQE-GOSISDBHSA-N 457.246 3.888 0 50 JHAA COc1ccc(Cc2n[nH]c(SCC(=O)Nc3ccc(I)cc3)n2)cc1 9305395 GYIFTPIHMYGTNU-UHFFFAOYSA-N 480.331 3.740 0 50 JHAA C[C@@H](Cc1ccccn1)NC1CCN(c2ccc(C(=O)NCc3ccc4c(c3)OCO4)cc2)CC1 11882295 AGOANAQXTXPVSP-FQEVSTJZSA-N 472.589 3.930 0 50 JHAA O=C(NC1CCCCCCC1)c1cn(C[C@@H]2CCCO2)cc(C(=O)NC2Cc3ccccc3C2)c1=O 11966539 LPCUECFVGPKDSW-DEOSSOPVSA-N 491.632 3.767 0 50 JHAA Cn1c(=O)c2c(nc(SCCCc3ccccc3)n2Cc2ccccc2Cl)n(C)c1=O 12531730 NHLLCNUHYLSASK-UHFFFAOYSA-N 454.983 3.860 0 50 JHAA O=C(c1ccn(COc2ccc(Cl)cc2Cl)n1)N1N=C(C(F)F)C[C@]1(O)C(F)F 13960082 QUCYQAHJJPZEHO-INIZCTEOSA-N 455.195 3.647 0 50 JHAA COCCn1cc(C(=O)NCc2c(F)ccc(C)c2F)c(=O)c(C(=O)NC2CCCCCCC2)c1 14976307 WAYFPKHDLNSDFD-UHFFFAOYSA-N 489.563 3.854 0 50 JHAA Cc1cnc(-n2ncc(C(=O)NC[C@@H]3COCCO3)c2-c2cccs2)nc1-c1ccc(F)cc1 14997838 TZUWXHKRLDVKSQ-GOSISDBHSA-N 479.537 3.651 0 50 JHAA CCOC(=O)c1nc(Br)[nH]c1C(Br)(Br)Br 95221218 GGPCXRKUAHBUFW-UHFFFAOYSA-N 469.753 3.644 0 50 JHAA O=C(COC(=O)c1ccccc1N1C(=O)[C@H]2[C@H]3C=C[C@H]([C@H]2C1=O)[C@@H]1C[C@@H]31)c1ccc(Cl)cc1 239038905 FDJGPBBZRXGNHB-JKUBGBAOSA-N 461.901 3.937 0 50 JHAA Cc1ccc(C)c(C(=O)COC(=O)c2ccc(N3C(=O)[C@H]4[C@H]5C=C[C@H]([C@H]4C3=O)[C@@H]3C[C@@H]53)cc2)c1 239203249 SAFRFCRTMLGLLB-VUYFIVHNSA-N 455.510 3.901 0 50 JHAA CN1C(=S)S[C@H](N2O[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]3[C@H]2c2ccccc2)C1(C)C 245238453 PFLZKMORWYXNMB-WIRSXHRWSA-N 453.589 3.601 0 50 JHAA COC(=O)COc1ccc([C@H]2CC(=O)Oc3c2c(C)cc2oc(=O)c4c(c32)CCC4)cc1OC 263584747 ADGBIYZPKWTEMK-QGZVFWFLSA-N 464.470 3.592 0 50 JHAA biogenic O=C1C[C@H](C(=O)N2CCCC[C@H]2c2cccnc2)CN1c1n[nH]c2cc(Br)ccc12 263586782 XVHGAGCJMSGION-KXBFYZLASA-N 468.355 3.827 0 50 JHAA biogenic O=S(=O)(Nc1ccc(S(=O)(=O)Nc2ccccc2Cl)cc1)c1ccc2c(c1)OCCO2 1053595 JHFRCMTVDYXKKO-UHFFFAOYSA-N 480.951 3.713 0 50 JHAA CC1=C(C(=O)OCC(C)C)[C@H](c2cccs2)n2c(s/c(=C/c3ccc(C)cc3)c2=O)=N1 1454477 YJINSUYWRJXULO-SRKIZSPNSA-N 452.601 3.804 0 50 JHAA CCOC(=O)c1c(NC(=O)[C@](F)(OC)C(F)(F)F)sc(C(=O)N2CCCCC2)c1C 2190842 VKWWKRHNXHIQLV-KRWDZBQOSA-N 454.442 3.672 0 50 JHAA COc1ccccc1-c1cc(C(F)(F)F)nc(S(=O)(=O)CCCC(=O)NCc2ccco2)n1 2883217 GEEHNDXGTDWXIJ-UHFFFAOYSA-N 483.468 3.634 0 50 JHAA CCCN(CCC)C(=O)Cn1c(=O)n(-c2cccc(OC)c2)c(=O)c2c3c(sc21)CCCC3 8593206 XXVSBXCBBOUVLZ-UHFFFAOYSA-N 469.607 3.750 0 50 JHAA CC(=O)N1CCC[C@H]1C(=O)N1CCOc2ccc(CN3CCC(OCc4ccccc4)CC3)cc2C1 11872324 BIPOKRAMOYOGIT-MHZLTWQESA-N 491.632 3.600 0 50 JHAA Cc1cc(C)n(CCN2C(=O)c3cccc(N4CCC[C@H](C(=O)N(C)C5CCCCC5)C4)c3C2=O)n1 11913018 VOGIIVUAYSBOHG-NRFANRHFSA-N 491.636 3.804 0 50 JHAA COc1ccc(S[C@@H]2C[C@@H](C(=O)N3CCCN(C)CC3)N(Cc3cccc(OC)c3)C2)cc1 12278842 QOHNNJUCXUBXJB-RPBOFIJWSA-N 469.651 3.603 0 50 JHAA CCc1cc(C(=O)N2CCC(CCC(=O)NCc3cccc(C(F)(F)F)c3)CC2)n(C)n1 12575607 OHCKOAVKIQBUSE-UHFFFAOYSA-N 450.505 3.950 0 50 JHAA COc1cccc(C(=O)N2CCN(Cc3nc(-c4ccc(OC)c(OC)c4)oc3C)CC2)c1 23337538 XRZBRGBWPKIKKK-UHFFFAOYSA-N 451.523 3.634 0 50 JHAA Cc1cc2cc(Oc3ccnc(Nc4cccc(CS(=O)(=O)NCCN(C)C)c4)n3)ccc2[nH]1 117218067 TTZSNFLLYPYKIL-UHFFFAOYSA-N 480.594 3.783 0 50 JHAA in-vitro CC(=O)c1c2c(c3oc(=O)cc(C)c3c1O)[C@@H](c1cc(Cl)cc3c1OCOC3)CC(=O)O2 218075121 SNKNCKUHYXMGLI-CYBMUJFWSA-N 456.834 3.971 0 50 JHAA biogenic Cn1c(O)nc2ncc(-c3cccc(C(=O)N[C@H]4CCCN(c5ccccc5Cl)C4=O)c3)cc21 475235721 POSNKVCPVSAWSP-IBGZPJMESA-N 475.936 3.920 0 50 JHAA CC(=O)Nc1ccc(Cn2c(-c3ccc(Cl)cc3)nnc2N(C)C[C@H]2CCCOC2)cn1 1359405446 UNUJESDFCMBKHV-GOSISDBHSA-N 454.962 3.863 0 50 JHAA CC(C)(C)OC(=O)N1CCC(Oc2ccc(CNC[C@H](O)CN3CCc4ccccc4C3)cc2)CC1 1875325064 HKUGILCTDKOGNW-VWLOTQADSA-N 495.664 3.974 0 50 JHAA CNC(=O)CC1CCN(S(=O)(=O)c2cc(C(F)(F)F)ccc2N[C@@H]2CC[C@@H]2C2CC2)CC1 1875342658 BKXOCSXNRVMALB-QZTJIDSGSA-N 473.561 3.843 0 50 JHAA Cc1ccc(C(=O)COC(=O)CN2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@@H]3C2=O)cc1C 990839 NZXHLYVVIGKZAK-PAIGMYNKSA-N 479.532 3.922 0 50 JHAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3c(C)nn(-c4ccccc4)c3C)c(=O)n2[C@@H]1c1ccccc1 2106157 JYFWQLWQLFBEFF-QKSFETHESA-N 498.608 3.601 0 50 JHAA CCCSc1ncc(Cl)c(C(=O)Nc2ccc(S(=O)(=O)N3C[C@H](C)O[C@@H](C)C3)cc2)n1 2887497 CHNIQWINVIPUAO-KBPBESRZSA-N 485.031 3.682 0 50 JHAA COc1ccc(N(CC(=O)NCCc2ccccc2)S(=O)(=O)c2ccccc2)cc1Cl 8424453 RFORCNGELPWZPG-UHFFFAOYSA-N 458.967 3.903 0 50 JHAA Cc1ccc(OCCN(C)C(=O)[C@H]2CC(=O)c3sc(NC(=O)c4ccoc4C)nc3C2)cc1 11787539 CTRJKWXKPUGAKW-MRXNPFEDSA-N 467.547 3.888 0 50 JHAA Cc1ncc2c(c1CNC(=O)c1cncs1)CCN(C(=O)Cc1cccc(C(F)(F)F)c1)C2 11788270 RUQYKKMLQUBESF-UHFFFAOYSA-N 474.508 3.923 0 50 JHAA O=C(Cc1ccccc1F)N1CCC([C@]2(c3cccnc3)NC(=O)N(Cc3ccsc3)C2=O)CC1 11912893 BPSKYLBJBHQOBG-AREMUKBSSA-N 492.576 3.711 0 50 JHAA Cc1ccccc1C[C@]1(C2CCN(C(=O)C3(C)CCCCC3)CC2)NC(=O)N(CCCN(C)C)C1=O 12036545 JUHIMPQSJZOFRT-GDLZYMKVSA-N 496.696 3.989 0 50 JHAA CCOc1ccccc1N1CCN(C(=O)c2cn(C3CC3)cc(C(=O)NC3CCCCC3)c2=O)CC1 12152529 IRZIPYLWDLADRR-UHFFFAOYSA-N 492.620 3.607 0 50 JHAA CCN(CC)[C@H]1CCN(C(=O)c2cnn(-c3ncc4c(n3)-c3cc(OC)ccc3CC4)c2C2CC2)C1 12190454 QMGIMISIMKLVPA-NRFANRHFSA-N 486.620 3.870 0 50 JHAA O=C(CC1CCCCC1)N1CCC([C@]2(Cc3ccc(F)cc3)NC(=O)N([C@H]3CCOC3)C2=O)CC1 12191125 SCXUJQITNIHEQI-HOFKKMOUSA-N 485.600 3.657 0 50 JHAA CCOc1nc(NC(=O)NS(=O)(=O)Oc2ccc(Cl)c(Cl)c2)nc(-c2ccccc2)n1 12412535 NIYLOZSOECOEIC-UHFFFAOYSA-N 484.321 3.689 0 50 JHAA CCOC(=O)C1=C(CN2CCN(c3cccc(C)c3C)CC2)NC(=O)N[C@@H]1c1ccc(Cl)cc1 12412545 AQAXNGYPOJWNQU-XMMPIXPASA-N 483.012 3.950 0 50 JHAA CC[C@@H](C)CC(=O)N1CCC([C@]2(c3ccccn3)NC(=O)N(CCc3cccs3)C2=O)CC1 12456832 QZEXQDCOUPOOMG-IQGLISFBSA-N 468.623 3.808 0 50 JHAA CN1CCC[C@@H](CNC(=O)c2cc(NCc3ccc(F)cc3)cc(S(=O)(=O)NC(C)(C)C)c2)C1 14541253 LTVVHDIYUZRSON-IBGZPJMESA-N 490.645 3.586 0 50 JHAA COc1cccc(N(CC(=O)N2CCN(c3ccccc3)CC2)S(=O)(=O)c2ccc(C)cc2)c1 15821365 IFWHWELABBTJDL-UHFFFAOYSA-N 479.602 3.548 0 50 JHAA Cc1c(C(=O)N[C@@H](C)Cc2ccsc2)sc2ncnc(NCCCN3CCOCC3)c12 20775417 QUDVLTYQVPYFTF-HNNXBMFYSA-N 459.641 3.556 0 50 JHAA Cc1ccc(CNC(=O)c2nn(C)c3c2C[C@@H](NCC2(N4CCCCC4)CCCCC2)CC3)o1 32578218 HNTSFVSHRYMDRH-NRFANRHFSA-N 467.658 3.887 0 50 JHAA COC(=O)c1ccc(N2C(=O)C[C@@H](N3CCN(C(c4ccccc4)c4ccccc4)CC3)C2=O)cc1 100062798 RHPFEPMZBXYIJV-RUZDIDTESA-N 483.568 3.512 0 50 JHAA Cc1ccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@@H]5[C@H]6C=C[C@@H]([C@@H]7C[C@@H]67)[C@H]5C4=O)cc3)CC2=O)cc1 239038483 DGSYRDIHAYXHAQ-ZFLCLPJZSA-N 482.536 3.511 0 50 JHAA O=C(Nc1ccc(I)cc1)[C@H](Cc1ccccc1)N1C(=O)[C@H]2[C@H]3C=C[C@@H]([C@H]4C[C@H]43)[C@H]2C1=O 239403013 RJUJJZYNJKHBFG-NQNIXMJNSA-N 538.385 3.894 0 50 JHAA O=C(CCCCCN1C(=O)[C@H]2[C@H]3C=C[C@@H]([C@H]4C[C@H]43)[C@H]2C1=O)OCC(=O)c1ccc(Cl)cc1 239433136 XGJFWKHFKGYKQH-XEAGOBSMSA-N 455.938 3.679 0 50 JHAA COc1cc2c(cc1OC)[C@@H](C)N([C@H]1CC(=O)N(c3ccc(Br)cc3)C1=O)CC2 245326822 LQIOZJXJVQXFJG-ACJLOTCBSA-N 459.340 3.718 0 50 JHAA C[C@@H](c1nc(O)c2c3c(sc2n1)C[C@H](C)CC3)N1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1 253529419 WCSVZQKYXRBFAU-GQIGUUNPSA-N 494.617 3.567 0 50 JHAA COc1ccccc1OCCc1nc(-c2ccc(NC(C)(C)C)cn2)nn1[C@@H]1CCCS(=O)(=O)C1 1875348078 IPGJFNGTIRGCDH-LJQANCHMSA-N 499.637 3.930 0 50 JHAA O=C(Oc1cccc(NC2=NS(=O)(=O)c3ccccc32)c1)[C@H]1CC(=O)N(c2ccc(Cl)cc2)C1 660868 UHDXTKYAFNSCPZ-HNNXBMFYSA-N 495.944 3.860 0 50 JHAA Cc1cc(C(=O)N2CCC([C@@]3(C)NC(=O)N(C4Cc5ccccc5C4)C3=O)CC2)c2ccccc2n1 12041089 XEXHCJGQZMEXDL-GDLZYMKVSA-N 482.584 3.873 0 50 JHAA CN1CCC[C@@H](CNC(=O)c2cc(NCc3cccc(F)c3)cc(S(=O)(=O)NC(C)(C)C)c2)C1 14542210 BLJKKJQTTQWLHK-IBGZPJMESA-N 490.645 3.586 0 50 JHAA CCOC(=O)c1ccc(NC(=O)CN(c2ccccc2OC)S(=O)(=O)c2ccccc2)cc1 15769794 KIUIKCPFKXLRAC-UHFFFAOYSA-N 468.531 3.706 0 50 JHAA CC1=C(C(=O)Nc2cccc(Cl)c2)[C@H](c2cc(Br)ccc2OCC(=O)O)NC(=O)N1 16361833 CIRVLEHZUMJQQF-SFHVURJKSA-N 494.729 3.833 0 50 JHAA CC[C@@H](C)[C@H](NC(=O)COc1ccc2c(=O)c(Oc3ccccc3)c(C)oc2c1)C(=O)OC 22204248 INHLEPFAIVAOTD-QRQCRPRQSA-N 453.491 3.976 0 50 JHAA CCOc1ccc(N2C(=O)C[C@@H](SCC(=O)Nc3ccc(Br)cc3)C2=O)cc1 100288990 VEOHYFNCEDTWKG-QGZVFWFLSA-N 463.353 3.852 0 50 JHAA C[C@H]1CCC[C@@H](C)N1S(=O)(=O)c1ccsc1C(=O)NC[C@H](c1cccs1)N1CCOCC1 230087190 WFRDTKNFHQGANC-FGTMMUONSA-N 497.708 3.565 0 50 JHAA O=C1C[C@@H](C(F)(F)F)N(C(=O)CN2CCC[C@H]2c2ccc3c(c2)OCCO3)c2ccccc2N1 241776806 RSTYCLJJXZSRSX-UWJYYQICSA-N 475.467 3.901 0 50 JHAA O=C(NCCc1cccnc1)c1cnn(-c2nccc(-c3ccc4c(c3)OCO4)n2)c1-c1ccco1 299766282 IAFFVEKAVHVOLU-UHFFFAOYSA-N 480.484 3.686 0 50 JHAA COCCN(C[C@@H]1CCCN2CCCC[C@H]12)C(=O)Cc1c(-c2ccc(OC)cc2)n[nH]c1C 409414887 XTWNYNZIWYUDAC-XUZZJYLKSA-N 454.615 3.676 0 50 JHAA biogenic COc1ccc2cc(C(=O)N[C@@H](CC(C)C)c3nnc4ccccn34)sc(=O)c2c1OC 824519493 RNFQZYMIUFJMJW-HNNXBMFYSA-N 452.536 3.839 0 50 JHAA COc1cc2cc(c1OC)-c1cncc(c1)C(=O)N[C@H](CC(C)C)C(=O)NCCN(CCC(C)C)C2 1772703029 CACCBIXLRXGQAJ-XMMPIXPASA-N 496.652 3.888 0 50 JHAA COc1ccc([C@@H](CC(=O)NCc2nc(Br)n[nH]2)c2ccc3cccnc3c2O)cc1 1857526903 LOBGEPIEIQRVJY-QGZVFWFLSA-N 482.338 3.668 0 50 JHAA CNC(=O)c1cccc(S(=O)(=O)N2CCCCN3CCCC[C@H]3CCc3cccc(c3)OCC2)c1 1857688950 TWHKCYKHUIIOIB-DEOSSOPVSA-N 499.677 3.697 0 50 JHAA O=C([C@H]1Cc2ccccc2CN1S(=O)(=O)c1ccccc1)N1CCCN(c2ccc(F)cc2)CC1 1875256279 ZQLKWMGMICYNGW-AREMUKBSSA-N 493.604 3.680 0 50 JHAA Cc1c(NC(=O)c2ccc(N(C)S(=O)(=O)c3ccccc3)cc2)c(=O)n(-c2ccccc2)n1C 840033 RSVDXQLBOVERCX-UHFFFAOYSA-N 476.558 3.562 0 50 JHAA COc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3cccc(Cl)c3)cc2)cc1OC 1133696 BBCCLDKNSONTJN-UHFFFAOYSA-N 482.967 3.959 0 50 JHAA CS(=O)(=O)N1CCC[C@@H](c2nnc(Nc3ccn(Cc4c(Cl)cccc4Cl)n3)s2)C1 2731527 LLDVWRRTKMFZMM-GFCCVEGCSA-N 487.438 3.972 0 50 JHAA CCCNC(=O)[C@@H]1CC(=O)N(c2ccc(OCC(=O)Nc3ccc(Br)cc3C)cc2)C1 9233589 DCSXHKKXKMPORM-MRXNPFEDSA-N 488.382 3.654 0 50 JHAA COc1ccc(C[C@]2(CCC(=O)N[C@H](CCn3ccnc3)c3ccccc3)CCC(=O)N2)c(F)c1 11789496 PLJWAWNAJPGXGQ-SQHAQQRYSA-N 478.568 3.950 0 50 JHAA COCc1c(C(=O)N2CCN(c3cccc(OC)c3)CC2)c(=O)cc(C)n1CC1CCCCC1 11790652 RKYSWVZWOCPBOE-UHFFFAOYSA-N 467.610 3.854 0 50 JHAA COc1cccc([C@@H]2CCCN2C(=O)Cn2cc(NC(=O)c3ccc(C(C)=O)s3)cn2)c1 11978702 BHRWSIYSENMAFX-IBGZPJMESA-N 452.536 3.772 0 50 JHAA Cn1nccc1C(=O)NC[C@H]1CCC2(CCN(Cc3ccc(OCc4ccccc4)cc3)CC2)O1 12036299 NNNRRMFISQPHNA-RUZDIDTESA-N 474.605 3.943 0 50 JHAA COCCN1C(=O)N[C@](Cc2ccccc2Cl)(C2CCN(C(=O)C3CCCCC3)CC2)C1=O 12038116 XWMSAYUCLFNPBQ-RUZDIDTESA-N 476.017 3.638 0 50 JHAA CCc1nc2cc(NC(C)=O)cc(C(=O)NC[C@H]3COc4ccccc4O3)c2n1Cc1cccnc1 12151167 VSARLEXZCNGGSN-FQEVSTJZSA-N 485.544 3.570 0 50 JHAA COC(=O)c1cc(CNC(=O)c2ccccc2F)cc(NS(=O)(=O)c2ccccc2Cl)c1 12246706 XXFKMKZUSMRIFS-UHFFFAOYSA-N 476.913 3.997 0 50 JHAA COCCN1C(=O)N(CCCc2cccnc2)C(=O)C12CCN(Cc1ccc(SC)cc1)CC2 14533442 BXEKWYMBEGXFQF-UHFFFAOYSA-N 482.650 3.682 0 50 JHAA COC(=O)c1c(NC(=O)[C@@H]2CCCO2)c2cc(N[C@@H](C)C(C)(C)O)cnc2n1CCc1ccccc1 14541293 WWHUWBXEYBOGBA-UWJYYQICSA-N 494.592 3.754 0 50 JHAA CCn1nc(C(=O)N2CCN(c3ccccc3)CC2)c2c1CCN(C(=O)c1sccc1Cl)C2 14740724 PFSSEGIKIGXRNJ-UHFFFAOYSA-N 484.025 3.779 0 50 JHAA COCCN1C(=O)N(Cc2cccnc2)C(=O)C12CCN(Cc1cnc(-c3ccccc3)s1)CC2 14748540 DLEFRFHERDDYTQ-UHFFFAOYSA-N 491.617 3.651 0 50 JHAA COc1cccc(-c2ccnc(-n3ncc(C(=O)N(C)CCc4ccccn4)c3C3CC3)n2)c1 15066628 RFOFJFAGDAFBPP-UHFFFAOYSA-N 454.534 3.925 0 50 JHAA CCc1c(C(=O)N2CCN(c3ccc(C)cc3C)CC2)c(=O)cc(C)n1C[C@H]1CCCN1CC 15072835 MBNBJCSDLUZFGU-HSZRJFAPSA-N 464.654 3.783 0 50 JHAA CC(C)(C)[C@@H]1CCc2nc3ccc(S(=O)(=O)N4CCC(C(=O)O)CC4)cc3c(C(=O)O)c2C1 20413875 AWYDJKLWZMOLCD-OAHLLOKOSA-N 474.579 3.569 0 50 JHAA O=C(c1ccoc1)N1CCC(Oc2cccc(CN3CCN(Cc4cccnc4)CC3)c2)CC1 20454413 UCFXCSNNTYLBSX-UHFFFAOYSA-N 460.578 3.676 0 50 JHAA Cc1ccsc1[C@H]1Cc2c(C(=O)N3CCN(CCO)CC3)c(=O)cc(C)n2-c2ccccc2S1 20781329 WNJUCIZIHNCNGS-HSZRJFAPSA-N 495.670 3.655 0 50 JHAA O=C(CN1C(=O)c2ccccc2C1=O)N1CCN([C@@H](c2ccccc2)c2ccc(Cl)cc2)CC1 22242100 MMSNWOPPWLWURH-VWLOTQADSA-N 473.960 3.870 0 50 JHAA CC(C)N1C[C@H](NCc2ccc(C(F)(F)F)cc2)C[C@H]1C(=O)NCCc1ccc2c(c1)OCO2 32587267 SDIYKSZVAROOTE-RTWAWAEBSA-N 477.527 3.734 0 50 JHAA COC(=O)[C@]1(c2ccccc2)N[C@@H](c2ccccc2)[C@@H]2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@@H]21 221549442 IPJAFOHYWFOVAD-ZUVQJFRASA-N 460.917 3.859 0 50 JHAA Cc1ccc(C(=O)COC(=O)c2cccc(N3C(=O)[C@H]4[C@H]5C=C[C@H]([C@H]4C3=O)[C@@H]3C[C@@H]53)c2)cc1C 239235915 WYWSVRPYAIQZIA-SGEJCHJDSA-N 455.510 3.901 0 50 JHAA Cc1ccccc1S(=O)(=O)Nc1ccccc1C1=NN(C(=O)CCC(=O)O)[C@H](c2ccco2)C1 328599988 VHWFSZDGHRDJLQ-FQEVSTJZSA-N 481.530 3.931 0 50 JHAA Cn1ccc2cc(NC(=O)[C@H](Cc3ccccc3)NC(=O)N3CC(=O)Nc4ccccc43)ccc21 888088699 MMNPFFQJOVOSHY-QFIPXVFZSA-N 467.529 3.896 0 50 JHAA CCOc1ccc(Br)c(CN2CCC(S(=O)(=O)NCc3ccccc3)CC2)c1 2325874271 GNSUXPMLIGGQPA-UHFFFAOYSA-N 467.429 3.932 0 50 JHAA COc1ccc(NC(=O)COc2ccc(S(=O)(=O)NCCc3ccccc3)cc2)cc1Cl 1145450 MRQQDYVKSPEEDQ-UHFFFAOYSA-N 474.966 3.887 0 50 JHAA CCN(CC)C(=S)SCCC(=O)NC(=O)Nc1ccc(I)cc1C 2983229 BCXFNDNHYZOIHK-UHFFFAOYSA-N 479.409 3.998 0 50 JHAA COc1cc(/C=C/C(=O)Nc2ccc(S(=O)(=O)N3CCC(C)CC3)cc2)cc(OC)c1OC 9763118 JAFCYDRCWKVEOE-BJMVGYQFSA-N 474.579 3.785 0 50 JHAA 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CC(C)CCn1cc(C(=O)NC2CCCC2)c(=O)c(C(=O)N2CCN(c3ccccc3F)CC2)c1 15069948 SBWOPVCDGBNCFV-UHFFFAOYSA-N 482.600 3.668 0 50 JHAA CCNC(=O)/C(=C\c1ccc(Cl)cc1)NC(=O)c1ccccc1I 16267350 XHLAUXJXYNTTTB-LFIBNONCSA-N 454.695 3.852 0 50 JHAA COCc1nn2c(nnc3c(=O)n(CCc4c[nH]c5ccccc45)ccc32)c1-c1ccccc1 40391240 FDEQABFMKHHIDH-UHFFFAOYSA-N 450.502 3.977 0 50 JHAA COc1ccccc1CN1CCN(c2cccc3c2C(=O)N([C@H](C)c2nccs2)C3=O)CC1 55342786 FVUXIRPLABNOHV-QGZVFWFLSA-N 462.575 3.831 0 50 JHAA CC[C@H](C)NC(=O)[C@H](NC(=O)[C@H]1Cc2c([nH]c3ccccc23)[C@H]2c3ccccc3C(=O)N12)C(C)C 252570812 XHQQIGWWFXMFSA-VXAJDVPFSA-N 472.589 3.693 0 50 JHAA CN(C)CCCN1C(=O)N[C@@](Cc2cccc(F)c2)(C2CCN(C(=O)CC3=CCCCC3)CC2)C1=O 299765872 YTFXTEAUZPPRLY-NDEPHWFRSA-N 498.643 3.740 0 50 JHAA COc1cc(Br)c(S(N)(=O)=O)cc1C(=O)N(C1CC1)C1CC(c2ccccc2C)C1 1875302700 CQYUPIXAJSVQTJ-UHFFFAOYSA-N 493.423 3.964 0 50 JHAA CC(C)(C)OC(=O)N1CC[C@H](NC(=O)c2cn(-c3ccc(Br)cc3)cn2)[C@@H](F)C1 1875310814 DFINZCBLPNLHGG-HOTGVXAUSA-N 467.339 3.712 0 50 JHAA CC(C)N(C)Cc1cccc(CNC(=O)c2ccc3[nH]nc(I)c3c2)c1 1875349699 JGWRLMXDWIDTMB-UHFFFAOYSA-N 462.335 3.938 0 50 JHAA CC(=O)c1ccc(S(=O)(=O)N2CCC(C(=O)N[C@H](C)c3ccc(Br)s3)CC2)cc1 1875354557 JCOKAICDRKZVKW-CYBMUJFWSA-N 499.452 3.991 0 50 JHAA COC(=O)c1cc(NS(=O)(=O)c2ccc(Oc3ccccc3)c(Br)c2)nn1C 2325818861 AAWAGBQRLLOIFF-UHFFFAOYSA-N 466.313 3.562 0 50 JHAA CCCS(=O)(=O)c1c(S(=O)(=O)CCC)c2cnccn2c1C(=O)c1ccc(Cl)cc1 711461 PLHRJNKFIRFRAS-UHFFFAOYSA-N 468.984 3.586 0 50 JHAA Cc1ccc(S(=O)(=O)N2C(=O)CC[C@@H]2C(=O)N2CCn3c4c(c5cc(C)ccc53)CCC[C@@H]42)cc1 978467 NFVSOHWMWJYZSK-BJKOFHAPSA-N 491.613 3.858 0 50 JHAA O=C(NCc1ccc(OC(F)(F)F)cc1)c1cn(Cc2ccccc2)cc(C(=O)NC2CC2)c1=O 12278968 GDQZLNPQDIYIQZ-UHFFFAOYSA-N 485.462 3.617 0 50 JHAA Cc1cc(C(=O)N2CCN(C(=O)c3cccs3)CC2)c2c(-c3ccc4c(c3)OCO4)noc2n1 13641206 QRRXPJSUYJGFRT-UHFFFAOYSA-N 476.514 3.587 0 50 JHAA COc1ccc(CN2CCc3c(c(C(=O)N4CCOCC4)nn3CCCc3ccccc3)C2)cc1 14541891 BDVKUYXQJQIHJX-UHFFFAOYSA-N 474.605 3.555 0 50 JHAA CCc1cc(C(=O)N2CCc3c(cc(-c4ccc(F)cc4F)c(=O)n3Cc3ccccn3)C2)n(C)n1 14747540 BJUVWNNMCUWTML-UHFFFAOYSA-N 489.526 3.731 0 50 JHAA COCCn1cc(C(=O)NC2CCCCCCC2)c(=O)c(C(=O)N[C@H](C)c2csc(C)n2)c1 15072489 XCXBBKGQIPRRSS-MRXNPFEDSA-N 474.627 3.593 0 50 JHAA CCOC(=O)[C@@H]1CCCCN1C(=O)COc1ccc(-c2ccc(F)cc2)cc1CN1CCN(C)CC1 19865281 LVXFKGHIGCXUGB-VWLOTQADSA-N 497.611 3.563 0 50 JHAA O=C(C[C@@H]1C(=O)N[C@H]2CCCC[C@@H]2N1C(=O)Nc1cccc(Cl)c1)Nc1ccc2c(c1)OCO2 101488470 FGEOCSYRRBCKGJ-GBESFXJTSA-N 484.940 3.741 0 50 JHAA C[C@H](NC(=O)c1ccccc1Br)c1nnc(SCC(=O)N[C@H]2CCCC[C@H]2C)n1C 101738328 WIGZKFWENMTPCE-KEYYUXOJSA-N 494.459 3.856 0 50 JHAA Cc1ccc(CNC(=O)C2CCN(C(=O)c3ncn4c3CO[C@H](c3ccccc3)C4)CC2)cc1 169758682 RXUCTWKUXUWAJM-DEOSSOPVSA-N 458.562 3.632 0 50 JHAA Cc1cc(C)cc(N2C[C@H](C(=O)Oc3cccc(N4C(=O)[C@@H]5CCCC[C@H]5C4=O)c3)CC2=O)c1 239433204 XIZCUODCRSIDMH-SXSPYAJSSA-N 460.530 3.942 0 50 JHAA CCCCN1C(=O)[C@@H]2[C@H](CC)N[C@]3(C(=O)N(Cc4ccccc4Cl)c4ccccc43)[C@H]2C1=O 245238587 VAEARAFEYFYBKU-XSWHYFMGSA-N 465.981 3.865 0 50 JHAA COC(=O)Cc1cc(Br)ccc1S(=O)(=O)N1CCC[C@@H]1c1cc(F)ccc1F 2325818428 ADOVBXYRDFCHSF-QGZVFWFLSA-N 474.323 3.969 0 50 JHAA Cc1c(C(=O)N2CCN(C(=O)[C@@H](C)Oc3cc(Cl)cc(Cl)c3)[C@H](C)C2)nnn1C(C)C 2325828534 JXBCPIGMOPWVAV-UKRRQHHQSA-N 468.385 3.615 0 50 JHAA COc1cc(CNc2ccc3[nH]c(=O)[nH]c3c2)cc(Cl)c1OCC(=O)NC1CCCCC1 679657 SZTKVWBUFJHLOY-UHFFFAOYSA-N 458.946 3.958 0 50 JHAA CCOC(=O)c1ccc(N2C(=O)c3ccc(C(=O)Nc4ccccc4C(=O)O)cc3C2=O)cc1 1010552 FTWATXICDVIBPN-UHFFFAOYSA-N 458.426 3.614 0 50 JHAA COc1ccc(Cl)cc1NC(=O)COc1ccc(S(=O)(=O)NCC(C)C)cc1Cl 2850918 XUSPSYAKDGVIQR-UHFFFAOYSA-N 461.367 3.954 0 50 JHAA CCOC(=O)CCC(=O)N(CCN(C(=O)CCC(=O)OCC)c1ccccc1)c1ccccc1 8830287 CABAQZWAZHBNOX-UHFFFAOYSA-N 468.550 3.739 0 50 JHAA COc1ccc(-c2noc(CNC(=O)COc3ccc(Cl)cc3Br)n2)cc1 9582119 WNRCLEYIQPALLY-UHFFFAOYSA-N 452.692 3.856 0 50 JHAA COc1cccc(C[C@H](C2CCN(C(=O)c3ccccc3)CC2)N(C)C(=O)c2ccn(C)n2)c1 12035268 BDBFXDPKUXPBSD-RUZDIDTESA-N 460.578 3.664 0 50 JHAA 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CCOC(=O)CCc1c(C)nc2cc(-c3ccc(I)cc3)nn2c1O 100650809 GBCOTDJLAUGWPB-UHFFFAOYSA-N 451.264 3.511 0 50 JHAA C[C@H](NC(=O)c1ccccc1Br)c1nnc(SCC(=O)N[C@H]2CCCC[C@@H]2C)n1C 101738322 WIGZKFWENMTPCE-ZQIUZPCESA-N 494.459 3.856 0 50 JHAA COC(=O)c1ccc([C@@H]2[C@@H]3C(=O)N(c4ccc(OC)cc4)C(=O)[C@@H]3ON2c2ccccc2C)cc1 136654341 OUYUPEFSEAUGIP-RBZQAINGSA-N 472.497 3.841 0 50 JHAA O=C1[C@H]2[C@@H](c3cccnc3)N(c3ccccc3)O[C@H]2C(=O)N1c1ccc(Br)cc1 229995114 SMLHYNNBOPRNJA-XUVXKRRUSA-N 450.292 3.895 0 50 JHAA Cc1ccc(C(=O)COC(=O)c2ccc(N3C(=O)[C@H]4[C@H]5C=C[C@H]([C@H]4C3=O)[C@@H]3C[C@@H]53)cc2)cc1C 239229126 USXADNRLFZSHMY-SGEJCHJDSA-N 455.510 3.901 0 50 JHAA CCOc1ccc(N2C[C@H](C(=O)Oc3cccc(N4C(=O)[C@@H]5CCCC[C@H]5C4=O)c3)CC2=O)cc1 239235421 VXUOUEURLLOXRX-NLSFWIRASA-N 476.529 3.723 0 50 JHAA CC(C)C[C@@H](NC(=O)c1cc(Br)ccc1-n1cnnn1)c1nc2ccccc2n1C 252497788 QPSSQCOMACHBQK-QGZVFWFLSA-N 468.359 3.829 0 50 JHAA O=C(Nc1nc2c(s1)C(=O)C[C@@H](C(=O)N1CCCC[C@@H]1c1cccnc1)C2)c1ccco1 299773947 HBJLEGIHDRAINE-DOTOQJQBSA-N 450.520 3.882 0 50 JHAA Cc1cc(C(=O)N2CCC3(CC2)Cc2cccc(c2)Oc2cccc(c2)CCNC3=O)c(=O)n(C)c1C 952865850 WVIHKFOMAAZTIT-UHFFFAOYSA-N 499.611 3.932 0 50 JHAA COC(=O)c1ccccc1N1C(=O)[C@H]2C3c4ccccc4C(C(C)=O)(c4ccccc43)[C@H]2C1=O 854652 HUOLNASTBIWFED-MSSGHMPVSA-N 451.478 3.613 0 50 JHAA COc1cc(CNn2nnnc2N)cc(Br)c1OCc1c(Cl)cccc1Cl 1110382 NPLRQONUDJNTDV-UHFFFAOYSA-N 474.146 3.656 0 50 JHAA CCOC(=O)c1ccc(NC(=O)c2ccc(C(=O)Nc3ccc(C(=O)OCC)cc3)nc2)cc1 1117150 BERSPRXABBMVSH-UHFFFAOYSA-N 461.474 3.940 0 50 JHAA COc1cc(C(=S)N2CCOCC2)cc(I)c1OC(=O)c1ccccc1C 1149557 IXHHFXJDAPVNBO-UHFFFAOYSA-N 497.354 3.835 0 50 JHAA CCOC(=O)[C@@]1(C)C=C(Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)C(=O)N1c1ccccc1 4647337 KRVKGOYWYZQPIV-HSZRJFAPSA-N 498.586 3.608 0 50 JHAA CC(=O)N1CCCc2cc(S(=O)(=O)N3CCC[C@H](C(=O)Nc4ccc(C)cc4C)C3)ccc21 8600955 HJHGRHNZKXTDPW-NRFANRHFSA-N 469.607 3.642 0 50 JHAA O=C(Nc1cccc(N2CCNC2=O)c1)[C@H]1CC12CCN(C(=O)c1ccccc1Cl)CC2 11840677 HKNJIPRNTGHRQF-LJQANCHMSA-N 452.942 3.751 0 50 JHAA O=C(CC[C@@]1(Cc2cccc3ccccc23)CCC(=O)N1)NCCCn1nnc2ccccc21 11974218 IANIXNZEXKNDOC-MHZLTWQESA-N 455.562 3.763 0 50 JHAA O=C(CC1CCCC1)N1CCC([C@@]2(c3cccnc3)NC(=O)N(CCc3cccs3)C2=O)CC1 12041886 JYGHZPPKMOQLRY-SANMLTNESA-N 480.634 3.952 0 50 JHAA CCOC(=O)c1nn(CCCc2ccccc2)c2c1CN(C(=O)c1sc(C)nc1C)CC2 14748379 YYEQYXKNPBQXGZ-UHFFFAOYSA-N 452.580 3.964 0 50 JHAA Cc1occc1C(=O)Nc1nc2c(s1)C(=O)C[C@H](C(=O)NCC1(c3ccccc3)CCOCC1)C2 14884549 MOZDDBNJACUMKG-QGZVFWFLSA-N 493.585 3.907 0 50 JHAA CC(=O)N1CCN(Cc2ccc3c(c2)CN(C(=O)[C@@H]2CCCc4c2[nH]c2ccccc42)CCO3)CC1 14999436 IIXNFJFDFPIVHZ-RUZDIDTESA-N 486.616 3.673 0 50 JHAA COC(=O)CN1C(=S)N(c2ccccc2)C(=O)/C1=C/c1ccc(OC)c(Br)c1 32121381 WAYRIGJJIJXYRI-WJDWOHSUSA-N 461.337 3.605 0 50 JHAA COC(=O)[C@H](N)Cc1cc([C@@H]2CCCN2C(=O)Cc2ccc(OCc3ccc(Cl)cc3)cc2)no1 44126824 QEWANJMVRULBGA-VWNXMTODSA-N 497.979 3.856 0 50 JHAA O=C(Oc1ccccc1)[C@@H]1[C@@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@H]2[C@H]2C=Cc3ccccc3N12 230188090 KRJHEIXOLSINRX-QPXUXIHVSA-N 454.457 3.821 0 50 JHAA O=C(CN1C(=O)[C@@H]2[C@H]3C[C@H](c4ccccc4)[C@@H](C3)[C@H]2C1=O)Nc1ccc(Br)cc1 239415186 TYZOICQAIXRHJL-LLKJBZILSA-N 453.336 3.812 0 50 JHAA O=C(N[C@@H]1C[C@H]2C[C@H]1[C@@H]1CCC[C@H]21)c1cccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)c1 247739978 NIODIQSZXWQDSZ-CNPJFBIHSA-N 468.575 3.813 0 50 JHAA N[C@@H]1C[C@@H](C(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)N(Cc2ccccc2Cl)C1 299758961 MKDCXQJMMQMFRI-NQIIRXRSSA-N 466.935 3.609 0 50 JHAA C[C@H]1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)NC45CC6CC(CC(C6)C4)C5)cn1c23 888104814 OHNNOBGNKGRQJP-WDGLFACQSA-N 494.611 3.544 0 50 JHAA C[C@@]1(c2ccc(-c3nc(-c4cccc(Cn5cnc6ccccc65)c4)no3)cc2)NC(=O)NC1=O 904491543 XCAOWRRBMHNOOG-SANMLTNESA-N 464.485 3.856 0 50 JHAA Cc1ccc(-c2nc(N3CCN(S(C)(=O)=O)CC3)c3oc(-c4ccc(C)cc4)nc3n2)cc1 1775975776 FVTQLYYJVSPVMD-UHFFFAOYSA-N 463.563 3.650 0 50 JHAA O=S(=O)(Nc1cccc(Oc2ncc(Br)cn2)c1)c1cnn(CC(F)(F)F)c1 1775997188 BIQJOEKZMCJHIX-UHFFFAOYSA-N 478.250 3.591 0 50 JHAA O=C(C[C@@H](NS(=O)(=O)c1cccc(Cl)c1Cl)c1ccc(F)cc1)N1CCc2nc[nH]c2C1 1875271273 JTZQFRBMZHGKGM-QGZVFWFLSA-N 497.379 3.850 0 50 JHAA O=C1CCCN1Cc1ccc(CNC(=O)N2CCN(C(=O)c3cc4ccccc4s3)CC2)cc1 1875279575 ZAAHMDPIEXNZQZ-UHFFFAOYSA-N 476.602 3.691 0 50 JHAA Cc1ccccc1CCN(Cc1ncc[nH]1)C(=O)c1cc2c(cc1Br)n(C)c(=O)n2C 1875346491 FTCIITZKIFPMNO-UHFFFAOYSA-N 482.382 3.556 0 50 JHAA O=C(CCCCC(=O)N1CCC[C@H](CN2CCCCC2)C1)N1CCC[C@H](CN2CCCCC2)C1 1875364391 UEHGPHPPTFQFRP-CLJLJLNGSA-N 474.734 3.996 0 50 JHAA Cc1cnn(C2CCN(C(=O)C(=O)N[C@H](c3cc(Cl)ccc3Cl)[C@H]3CCOC3)CC2)c1 2325820241 IYXSENQIHYOCRR-YWZLYKJASA-N 465.381 3.556 0 50 JHAA O=C(NCc1cccnc1)/C(=C\c1ccc(Br)cc1)S(=O)(=O)c1ccccc1 1171796 PUHWCCKBWYIXPE-DEDYPNTBSA-N 457.349 3.975 0 50 JHAA CCOc1cc(/C=C2/N=C(c3ccc(F)cc3)OC2=O)cc(Br)c1OS(C)(=O)=O 2823675 QNBNAUABFGYBMC-OQLLNIDSSA-N 484.299 3.670 0 50 JHAA CCC[C@]1(C2CCN(C(=O)Cc3cccc4ccccc34)CC2)NC(=O)N(C[C@H]2CCCO2)C1=O 12039465 KRQLMORSYYYZQR-QDPGVEIFSA-N 477.605 3.891 0 50 JHAA O=C(NCc1ccccn1)c1nn(CC2CC2)c2c1CN(C(=O)c1ccc(N3CCCCC3)cc1)CC2 14533745 CDHSTJHZLYJDCT-UHFFFAOYSA-N 498.631 3.807 0 50 JHAA CCN(CC)[C@H]1CCN(C(=O)c2cnn(-c3ncc4c(n3)-c3ccccc3CC4)c2C2CC2)C1 15007383 YEEKJLUBYLJZJZ-NRFANRHFSA-N 456.594 3.862 0 50 JHAA CC(=O)c1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2CCCn2ccnc2)cc1 20310824 CMRALFWUJOOUNP-UHFFFAOYSA-N 461.547 3.617 0 50 JHAA COc1cc(=O)n2c(c1C(=O)NCc1ccsc1)CCN(Cc1ccccc1OC(F)F)CC2 20905685 MAKAIQYNWKDXHT-UHFFFAOYSA-N 489.544 3.508 0 50 JHAA CS(=O)(=O)Nc1ccccc1C1=NN(S(=O)(=O)c2cccc(F)c2)[C@@H](c2ccccc2)C1 225498431 KQRKNVOBESLSOU-JOCHJYFZSA-N 473.551 3.737 0 50 JHAA COc1ccc([C@H](CC(=O)NCc2nc(-c3ccco3)no2)c2cc3c(cc2O)OCO3)cc1 824655240 YKXZPYYVOLLIBB-INIZCTEOSA-N 463.446 3.611 0 50 JHAA biogenic CCn1nc(C)c(-c2cc(C(=O)N[C@H]3CC[C@H](CN4Cc5ccccc5C4=O)CC3)n[nH]2)c1C 1775942398 HXSMQUOZHLDWBM-KESTWPANSA-N 460.582 3.855 0 50 JHAA O=C(Cn1ncc2ccccc21)N1CCCOc2cccc(c2)CC[C@H]2CCCCN2C(=O)C1 1857697454 VSPMZYXMRXHRNF-HSZRJFAPSA-N 460.578 3.661 0 50 JHAA CC1CCN([C@H](C)Cn2c(Cc3ccsc3)nnc2N2CCC[C@@H](c3nc(N(C)C)no3)C2)CC1 2325812316 FZGHAMZAGQTGIA-TZIWHRDSSA-N 498.701 3.884 0 50 JHAA O=C(CSc1nnc(NC(=O)c2ccccc2Br)s1)NCc1ccco1 8823203 LLJVOOBQDSOAJL-UHFFFAOYSA-N 453.343 3.554 0 50 JHAA COCCO[C@H]1[C@H](NC(=O)C(C)C)c2ccccc2C12CCN(C(=O)c1ccc(F)cc1)CC2 11815412 SERXVCYZAPCLRE-RPWUZVMVSA-N 468.569 3.858 0 50 JHAA CC[C@@H](C)NS(=O)(=O)c1sc2c(c1C(=O)OC)CCN(C(=O)c1cc3ccccc3o1)C2 12160654 XFVNTTQGZUKCPL-CYBMUJFWSA-N 476.576 3.556 0 50 JHAA COc1cccc(C[C@H](C2CCN(C(=O)CSc3ncccn3)CC2)N(C)C(=O)c2ccco2)c1 12338112 LGTOPOWUJMFNFG-JOCHJYFZSA-N 494.617 3.792 0 50 JHAA CCOc1ccc(-c2nc(Cn3c(=O)c4cccnc4n(-c4ccccc4)c3=O)c(C)o2)cc1OC 12412102 GWWKGVUZGARXQB-UHFFFAOYSA-N 484.512 3.966 0 50 JHAA COc1cccc(CO[C@H]2CN(Cc3ccccn3)C(=O)CN(C(=O)c3c(F)cccc3Cl)C2)c1 14742656 XEUCZARDWHCODX-NRFANRHFSA-N 497.954 3.953 0 50 JHAA COCCN1C(=O)N(Cc2cccc3ccccc23)C(=O)C12CCN(Cc1ccccn1)CC2 14745157 GEMOJUGRTMBKNR-UHFFFAOYSA-N 458.562 3.680 0 50 JHAA O=C(Nc1ccc(F)c(F)c1)[C@@H]1CC12CCN(C(=O)C1(N3CCOCC3)CCCCC1)CC2 23128748 QMFOEOBDFZWOCL-IBGZPJMESA-N 461.553 3.567 0 50 JHAA COc1ccc2c(C)nc(N3CCC(C(=O)N[C@@H](C)C45C[C@H]6C[C@@H](CC(O)(C6)C4)C5)CC3)nc2c1 216222075 HBYSFKBCHZLCKU-KINFCXTISA-N 478.637 3.999 0 50 JHAA CC(C)OC(=O)c1ccc(NC(=O)[C@H](Cc2ccccc2)N2C(=O)[C@@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)cc1 239038602 DNIALPQMOMJZMM-KVFBUXGHSA-N 474.557 3.833 0 50 JHAA Cc1ccc2cc1OCCNC(=O)C[C@@H]1CC[C@H](CNC2=O)N1C(=O)c1cc2ccccc2s1 1857709102 FJWITDMXLSVPHP-VQTJNVASSA-N 477.586 3.512 0 50 JHAA O=C(NCC[C@@H]1CN(c2ncnc3n[nH]cc23)c2ccccc21)c1ccnc2[nH]c(CC3CC3)nc12 1875288128 OFDFFNLVBKSTBL-MRXNPFEDSA-N 479.548 3.632 0 50 JHAA COc1ccn2c(C(=O)Nc3ccc(NC(=O)c4cc(C)c5nc(C)cn5n4)cc3C)cnc2c1 1875328774 MGAFUWLUPGBJCJ-UHFFFAOYSA-N 469.505 3.815 0 50 JHAA C[C@H]1CCN(C(=O)NC[C@H](c2c(F)cccc2Cl)N2CCO[C@H](C)C2)C[C@@H]1n1ccnc1 1875333697 HZYTZGBORVPDON-NLEAXPPASA-N 463.985 3.730 0 50 JHAA CCOC(OCC)[C@H]1CN(c2cncc(C(=O)Nc3ccc(Oc4ccccn4)cc3C)n2)CCO1 1875361021 NTTVRXWYSLHCPO-JOCHJYFZSA-N 493.564 3.829 0 50 JHAA CCc1c(-c2csc(N3CCN(C(=O)OC(C)(C)C)C[C@H]3C(=O)O)n2)[nH]c(C)c1C(C)=O 1875379149 NRNSXOUCMREWIF-INIZCTEOSA-N 462.572 3.722 0 50 JHAA CCOC(=O)C1=CN(c2ccc(C(=O)OC)cc2)C=C(C(=O)OCC)C1c1ccc2c(c1)OCO2 1064580 HFMDRRULIHQRLF-UHFFFAOYSA-N 479.485 3.700 0 50 JHAA CC(=O)Nc1ccc(N(C[C@H](O)Cn2c3ccccc3c3ccccc32)S(C)(=O)=O)cc1 2206417 PKMQNYDZVVSEQH-HXUWFJFHSA-N 451.548 3.580 0 50 JHAA O=C(c1ccc(Cn2cc(Br)cn2)o1)N1CCN(C2C3CC4CC(C3)CC2C4)CC1 2761058 IVYRPHWBWIVMFS-UHFFFAOYSA-N 473.415 3.869 0 50 JHAA CCCc1nn2c(=O)cc(COC(=O)c3ccccc3NC(=O)C3CCCCC3)nc2s1 8605997 RHQMCJSLQLKVTF-UHFFFAOYSA-N 454.552 3.979 0 50 JHAA CC[C@H](C)CC(=O)N1CCc2c(sc(S(=O)(=O)Nc3ccccc3C)c2C(=O)OC)C1 11912295 XLCMSDJSPKULLJ-AWEZNQCLSA-N 464.609 3.965 0 50 JHAA CCOc1cc(CN2CCC([C@@]3(CC)NC(=O)N(CCc4scnc4C)C3=O)CC2)ccc1O 12042139 WRYAATDNWVQTQX-RUZDIDTESA-N 486.638 3.711 0 50 JHAA CSCC[C@H](NC(C)=O)C(=O)NC[C@@H]1Cc2cc(-c3cccc(OC(F)(F)F)c3)ccc2O1 12051128 IHVCDLCADSVIPM-PMACEKPBSA-N 482.524 3.930 0 50 JHAA COC(=O)c1c(S(=O)(=O)Nc2cccc(C)c2)sc2c1CCN(C(=O)C1CCCC1)C2 12099685 PGWMYVRJVDCKKX-UHFFFAOYSA-N 462.593 3.719 0 50 JHAA CN(Cc1ccc(F)cc1)C(=O)C[C@]1(c2cccc(F)c2)CC(=O)N(Cc2cccnc2)C1=O 12149391 TZMWYHYNIVENGH-AREMUKBSSA-N 463.484 3.605 0 50 JHAA O=C([C@@H]1CCCN(c2cccc3c2C(=O)N(Cc2nccs2)C3=O)C1)N1CCCCCC1 12149890 RONVSBFNPFKFBB-QGZVFWFLSA-N 452.580 3.558 0 50 JHAA O=C1N(CN2CCN(c3ccccc3F)CC2)c2ccccc2C12O[C@H]1CCCCC[C@@H]1O2 12377345 BNRSQQBPZNBOSB-ZEQRLZLVSA-N 451.542 3.853 0 50 JHAA COC(=O)c1c(NC(=O)CCc2ccccc2)c2cc(N[C@H](C)CC(C)(C)O)cnc2n1C 14535605 ZHRZOBVUGQBZQP-MRXNPFEDSA-N 452.555 3.893 0 50 JHAA COc1cccc(CN(C)C(=O)C[C@]2(c3ccccc3OC)CC(=O)N(C3CCCC3)C2=O)c1 14879059 XZEMEDHABOMKCU-HHHXNRCGSA-N 464.562 3.692 0 50 JHAA O=C(NCc1ccccn1)c1cc2cc(C3(O)CCN(Cc4ccc5c(c4)OCO5)CC3)ccc2o1 14978001 NLPNXCFXCIYHLR-UHFFFAOYSA-N 485.540 3.970 0 50 JHAA CC(=O)N[C@@H](C(=O)NC[C@@H]1Cc2cc(-c3cccc(OC(F)(F)F)c3)ccc2O1)C(C)C 14987054 ICTSYGMVNVTPHL-PZJWPPBQSA-N 450.457 3.833 0 50 JHAA COc1cccc(CCN[C@H]2CCc3c(sc4ncn(CCCOC(C)C)c(=O)c34)C2)c1 19742642 SXOHTJDZIGQHHV-IBGZPJMESA-N 455.624 3.971 0 50 JHAA CSc1nc(C(=O)N2CCC3(CC2)C[C@@H]3C(=O)N2CCN(C/C=C/c3ccccc3)CC2)cs1 19837285 VENXUEKMPICWJZ-WKOQKXSESA-N 496.702 3.965 0 50 JHAA COc1ccc([C@]2(C(=O)N3CCc4cc(OC)c(OC)cc4[C@H]3C)CCCOC2)cc1OC 23114680 WSJGUEHKGVOIJM-QUGAMOGWSA-N 455.551 3.915 0 50 JHAA Cc1cc(Cl)ccc1OCCNS(=O)(=O)c1ccc(-n2c(=O)c(C(C)C)c(C)n2C)cc1 670426522 XPCQFNWXZMUHGR-UHFFFAOYSA-N 478.014 3.927 0 50 JHAA COc1ccccc1CCNC(=O)CN1CCC[C@@]2(CCc3cnc(-c4ccccc4)nc32)C1 1704311569 CADRZPZBXUEINL-MUUNZHRXSA-N 456.590 3.791 0 50 JHAA O=C(Nc1cccc(C(=O)Nc2ccc(Cl)cn2)c1)N[C@H]1CN(Cc2ccccc2)CC[C@@H]1CO 2325850145 NHHWWCRMIQGBSR-OFNKIYASSA-N 493.995 3.992 0 50 JHAA CN(CCO)C[C@@H](O)Cn1c2ccc(Br)cc2c2cc(Br)ccc21 626512 YCGMSOVSEWLDIR-CQSZACIVSA-N 456.178 3.605 0 50 JHAA CCOc1ccc(C(=O)NC(=S)Nc2ccc(I)cn2)cc1Cl 1132778 DVVPNFOYINLPPZ-UHFFFAOYSA-N 461.712 3.865 0 50 JHAA Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)C3(c4ccccc4)CCOCC3)cc2)n1 2840886 CNYCBMJBYOMKSJ-UHFFFAOYSA-N 466.563 3.581 0 50 JHAA Cc1ccccc1[C@]1(CC(=O)N(C)CC[C@@H](C)N2CCCC2)CC(=O)N(Cc2ccccc2)C1=O 11815257 BADYAYTYDMECOY-BTYSJIOQSA-N 475.633 3.915 0 50 JHAA CCOC(=O)N1CCC(NC(=O)c2cccc(-n3cc(NC(=O)Cc4cccc(C)c4)cn3)c2)CC1 12037137 ATHUJCJLOJNXGG-UHFFFAOYSA-N 489.576 3.713 0 50 JHAA COc1ccc(CNCCOc2ccccc2)cc1OC[C@H](O)CN(C)Cc1ccccc1 12072371 BCUJOAWPXSAMMX-XMMPIXPASA-N 450.579 3.736 0 50 JHAA COc1ccc2nc(CCNC(=O)c3cn(C4CCCC4)cc(C(=O)N(C)CC(C)C)c3=O)[nH]c2c1 12218225 UIDGAUIWUUPIHY-UHFFFAOYSA-N 493.608 3.549 0 50 JHAA CC(=O)N1CCN(c2ccc(NC(=O)c3ccccc3I)cc2Cl)CC1 12379438 KGWJUYCKWIWEGQ-UHFFFAOYSA-N 483.737 3.865 0 50 JHAA CC(C)C[C@@]1(C2CCN(C(=O)Cc3ccc4c(c3)OCO4)CC2)NC(=O)N(Cc2cccs2)C1=O 14878763 XQWXRJGMJPRQLH-SANMLTNESA-N 497.617 3.795 0 50 JHAA COC(=O)c1c(OC2CCCC2)cc(=O)n2c1CCN([C@@H](C)CCc1ccc(OC)cc1)CC2 14982728 OBWYOAZTIYWYKQ-IBGZPJMESA-N 468.594 3.844 0 50 JHAA Cc1ccc([C@@H]2c3sc(=O)[nH]c3S[C@@H]3[C@H]4C[C@@H]([C@@H]5C(=O)N([C@H](CC(C)C)C(=O)O)C(=O)[C@H]54)[C@H]23)cc1 238924323 RZEQDWUQVYCUPE-WYQQMFRLSA-N 512.653 3.717 0 50 JHAA Cc1ccc(C(=O)[C@H](C)OC(=O)c2cccc(N3C(=O)[C@H]4[C@H]5C=C[C@H]([C@H]4C3=O)[C@@H]3C[C@@H]53)c2)cc1 239073221 GTEXEEMYKBKWRB-ZWQTVMORSA-N 455.510 3.981 0 50 JHAA CCOc1ccc(NC(=O)[C@H](Cc2ccccc2)N2C(=O)[C@H]3[C@H]4C=C[C@H]([C@H]3C2=O)[C@@H]2C[C@@H]42)cc1 239203435 SJQWNFZUAYQVHY-YGOFSVLOSA-N 456.542 3.688 0 50 JHAA O=C(O)[C@@H]1[C@H]2C=C[C@@H](C2)[C@H]1C(=O)Nc1nn(Cc2ccc(Cl)cc2)cc1Br 239235418 VXRCLORIPTYVJG-YXAMBPQSSA-N 450.720 3.809 0 50 JHAA COc1cc([C@@H]2[C@H](C(=O)Nc3ccccc3)C(=O)C[C@](C)(O)[C@@H]2C(=O)Nc2ccccc2)ccc1O 245227321 BTFGJIULZXAVOG-BCCVMWATSA-N 488.540 3.718 0 50 JHAA CC(=O)N[C@@H](C)c1ccc(S(=O)(=O)Nc2ccc(-c3csc(N4CCOCC4)n3)cc2)s1 918399985 WRXLKGIHDWIRCR-AWEZNQCLSA-N 492.648 3.706 0 50 JHAA C[C@H](NC(=O)CN1C(=O)N[C@@](C)(c2cccnc2Cl)C1=O)c1ccc(Cl)cc1Cl 1307320783 YYGHPGBMNFXAHN-OVWNDWIMSA-N 455.729 3.686 0 50 JHAA O=C1CC[C@H](N2Cc3cc(NC(=O)N4Cc5ccccc5C[C@@H]4c4ccccc4)ccc3C2=O)C(=O)N1 2325896977 LNZMFQRVXYYAAU-LOSJGSFVSA-N 494.551 3.779 0 50 JHAA COc1ccc(NC(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccc(C)cc2)c(OC)c1 832410 ZNFKJUKGPGVECP-UHFFFAOYSA-N 458.511 3.985 0 50 JHAA Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccncc2)c2ccc(Br)cc2)cc1 1171097 ZELIDINADGTAOD-UHFFFAOYSA-N 474.380 3.664 0 50 JHAA CCCCN(CC)C(=O)CSc1nc2ccccc2c(=O)n1C[C@H]1COc2ccccc2O1 2972180 NSCJELXSEYTNQA-SFHVURJKSA-N 467.591 3.977 0 50 JHAA CCCOc1ccccc1[C@@H]1C(C(=O)OC)=C(C)N=c2s/c(=C/c3c[nH]c4ccccc34)c(=O)n21 6173032 OCPXJTQMZMTWDX-MGSPXPDISA-N 487.581 3.678 0 50 JHAA CN1CCCN(C(=O)[C@@H]2C[C@@H](Sc3nc4ccccc4[nH]3)CN2Cc2ccc(F)cc2F)CC1 11784920 YERXNTQZGLNLBK-XXBNENTESA-N 485.604 3.740 0 50 JHAA COCc1c(C(=O)N[C@@H](c2cccnc2)C(F)(F)F)cnn1-c1nccc(-c2cccs2)n1 11786215 NVFFJVMFSIUECY-SFHVURJKSA-N 474.468 3.966 0 50 JHAA COc1cccc([C@H]2CCCN2C(=O)Cn2cc(NC(=O)c3ccc(C(C)=O)s3)cn2)c1 11978709 BHRWSIYSENMAFX-LJQANCHMSA-N 452.536 3.772 0 50 JHAA CCCCN(C)C(=O)[C@H]1CCCN(c2cccc3c2C(=O)N([C@@H](C)c2nccs2)C3=O)C1 12152059 CJTIKXCPFVAHKE-IRXDYDNUSA-N 454.596 3.975 0 50 JHAA COCc1ccc(C(=O)N[C@@H](CC(C)C)c2nnc3n2CCN(Cc2ccc(OC)cc2)CC3)o1 12190172 SDWJKRFMLLRKJX-QFIPXVFZSA-N 481.597 3.602 0 50 JHAA COc1cccc(CN2CCc3c(c(C(=O)N4CCC(O)CC4)nn3CCCc3ccccc3)C2)c1 14534613 HDJCSJURJGBZSZ-UHFFFAOYSA-N 488.632 3.680 0 50 JHAA CN(Cc1cscn1)C(=O)c1nn(CC2CC2)c2c1CN(Cc1coc3ccccc3c1=O)CC2 14742012 WPEUXKPLTRAZJX-UHFFFAOYSA-N 489.601 3.687 0 50 JHAA COCc1ccc(C(=O)N[C@H](CC(C)C)c2nnc3n2CCN(Cc2cccc(OC)c2)CC3)o1 15001071 SZNDLMMFSUWEFY-JOCHJYFZSA-N 481.597 3.602 0 50 JHAA CCOC(=O)C1CCN(C(=O)CN(c2ccc(C(C)C)cc2)S(=O)(=O)c2ccccc2)CC1 16213494 BMXSQLOLVUGUAN-UHFFFAOYSA-N 472.607 3.807 0 50 JHAA Cc1nc2sc3c(c2c(=O)n1NC(=O)c1cnn2c(C(F)F)cc(C4CC4)nc12)CCCC3 20615748 ONCFBXMYTWOPLB-UHFFFAOYSA-N 470.505 3.887 0 50 JHAA COc1ccc(CCn2cnc3sc4c(c3c2=O)CC[C@@H](N2CCN(C(C)C)CC2)C4)cc1 23362215 RLDOWENKRVLENY-HXUWFJFHSA-N 466.651 3.593 0 50 JHAA O=C(Nc1ccc(I)cc1)c1cccc(N2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c1 101707642 WKJQDMOATMYUQY-BIPCEHGGSA-N 484.293 3.855 0 50 JHAA C[C@H]1CN(S(=O)(=O)c2cc(C(=O)N3CCC[C@H]3C3CCCC3)ccc2Cl)C[C@@H](C)O1 227035166 PEZCIMABWVNCDE-YRNRMSPPSA-N 455.020 3.933 0 50 JHAA COc1cc(S(=O)(=O)N2CCN(c3ccc(C)cc3C)CC2)c(OC)cc1Br 230511988 ZEPYOCPMZVISJK-UHFFFAOYSA-N 469.401 3.594 0 50 JHAA O=C1[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1c1ccc(-c2ccc(N3C(=O)[C@@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)cc2)cc1 238997413 AFXJSRMXIYMRBN-IIGXEVDISA-N 476.532 3.977 0 50 JHAA O=C(N[C@@H]1CCCc2ccoc21)[C@@H]1CCCCN1S(=O)(=O)c1ccc(Br)s1 1875345113 SFZCAIWXCPWBES-KGLIPLIRSA-N 473.414 3.841 0 50 JHAA COc1ccc(F)cc1CN1CCN(C(=O)COc2ccc(Br)cc2C(C)=O)CC1 1875359117 VAQMASHZEOMLQD-UHFFFAOYSA-N 479.346 3.523 0 50 JHAA Cc1ccc([C@@H]2CC(C(=O)N(C)CCN(C)C(=O)C3=NO[C@H](c4ccc(C)cc4)C3)=NO2)cc1 2325719271 AUFSNQFZEWTXPA-ZEQRLZLVSA-N 462.550 3.555 0 50 JHAA CC(C)(C)Oc1cccc(NC(=O)CCCNS(=O)(=O)c2ccc3c(c2)OCCCO3)c1 2325776784 ZBBWBIFSWRQQQP-UHFFFAOYSA-N 462.568 3.722 0 50 JHAA CC(C)(C)OC(=O)N1C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C[C@@H]1C(=O)O 642572 UPXRTVAIJMUAQR-QVKFZJNVSA-N 452.507 3.988 0 50 JHAA in-vitro COc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3ccc(C)c(C)c3)cc2)cc1OC 979748 AFIVGDMIJZZRIT-UHFFFAOYSA-N 476.576 3.922 0 50 JHAA COC(=O)C1=CN(c2ccccc2)C=C(C(=O)OC)C1c1cc(Br)c(O)c(OC)c1 1120117 ZRWBUTGDKPGLOK-UHFFFAOYSA-N 474.307 3.881 0 50 JHAA COC(=O)c1ccccc1NC(=O)CN(c1cccc(C)c1C)S(=O)(=O)c1ccccc1 1147616 OCDSMYIIRTVLFD-UHFFFAOYSA-N 452.532 3.924 0 50 JHAA Cc1ccc(-c2nnc(N3CCN(C(=O)CN4C(=O)c5ccccc5C4=O)CC3)c3ccccc23)cc1 2211208 PAWXBVKFMDGJHO-UHFFFAOYSA-N 491.551 3.550 0 50 JHAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(SC)cc3)c(=O)n2[C@@H]1c1ccc(OC)cc1 2776482 ZXVYOKWZUFDJEO-FBHQFGEZSA-N 480.611 3.529 0 50 JHAA CCOC(=O)C1CCN(C(=O)CN(Cc2cccc(Cl)c2)S(=O)(=O)c2ccc(C)cc2)CC1 8452703 ZCEMMTOLVFZWIU-UHFFFAOYSA-N 493.025 3.641 0 50 JHAA COc1ccc(-n2c(S[C@@H](CN3CCCCC3)CN3CCCC3=O)nc3ccccc3c2=O)cc1 8680865 RAJYZMGQRAHQGU-QFIPXVFZSA-N 492.645 3.963 0 50 JHAA CCN1C(=O)C[C@](CC(=O)N(CC2CCC2)C[C@H]2CCCO2)(c2cccc(C(F)(F)F)c2)C1=O 11841781 DBBHQDQHLCTPLP-HYBUGGRVSA-N 480.527 3.920 0 50 JHAA CCc1cc(C(=O)NCc2c(C)ncc3c2CCN(C(=O)CCCc2cccs2)C3)no1 12213033 INDJROJHFKQXTA-UHFFFAOYSA-N 452.580 3.840 0 50 JHAA COc1ccc(C(=O)Nc2ccccc2C(=O)N[C@H](Cc2ccccc2)C(=O)NC(C)C)cc1 12382578 QJPVTQFAJMGQPG-XMMPIXPASA-N 459.546 3.813 0 50 JHAA CCOC(=O)C[C@H](NS(=O)(=O)c1cc(OC)c(Cl)cc1OC)c1ccccc1Cl 12413281 QTDBMBZOYQNKNL-HNNXBMFYSA-N 462.351 3.983 0 50 JHAA COc1ccc(Cn2cnc3sc4c(c3c2=O)CC[C@@H](NCCCn2nc(C)cc2C)C4)cc1 12451044 XHLRUEHCACVPJU-HXUWFJFHSA-N 477.634 3.865 0 50 JHAA COCCCN1C(=O)C[C@](CC(=O)N2CCCC[C@@H]2c2cccnc2)(c2ccccc2Cl)C1=O 14888578 UZSMMYLGEYYZEO-ATIYNZHBSA-N 483.996 3.912 0 50 JHAA O=C(CCc1ccc(S(=O)(=O)NC2CCCCC2)cc1)N1CCN(c2ccccc2)CC1 16346120 QRUDEKLUDYIYKK-UHFFFAOYSA-N 455.624 3.579 0 50 JHAA O=C(CCCc1ccccc1)N1CC[C@H]2[C@H](CCCN2C(=O)Cc2ccc(N3CCNC3=O)cc2)C1 20271452 IXYWUEWTTLZZAB-RSXGOPAZSA-N 488.632 3.621 0 50 JHAA C[C@@H](Nc1cc(F)cc(F)c1)c1cc(C(=O)N(C)C)cc2c(=O)cc(N3CCOCC3)oc12 116734639 LMJFJIDLEAWOQJ-CQSZACIVSA-N 457.477 3.783 0 50 JHAA in-vitro O=C(c1cccc(NS(=O)(=O)c2ccc3nn[nH]c3c2)c1)N1CCn2cccc2[C@H]1c1ccccc1 1875253074 NMGGTSSRTDMSET-RUZDIDTESA-N 498.568 3.806 0 50 JHAA C[C@H](NC(=O)OC(C)(C)C)c1noc(-c2ccc3c(=O)n(-c4ccc(F)cc4)c(O)nc3c2)n1 1875270690 RCHWPUHCDIFFQW-LBPRGKRZSA-N 467.457 3.866 0 50 JHAA COc1cc(NC(=O)c2ccco2)c(C(=O)OCc2cc(O)oc3cc(=O)ccc2-3)cc1OC 1875391439 IEALGKDAEJECPE-UHFFFAOYSA-N 465.414 3.670 0 50 JHAA COc1cc(C(=O)N[C@H](C)C(=O)Nc2ncc(-c3ccc(C)cc3)s2)cc(OC)c1OC 2325853986 JYIMOYQFYJNALB-CQSZACIVSA-N 455.536 3.901 0 50 JHAA Cc1ccc(C)c(S(=O)(=O)NCc2ccc(C(=O)N3CCN(c4ccccc4F)CC3)cc2)c1 630764 LOIFSOPQQRXTBS-UHFFFAOYSA-N 481.593 3.883 0 50 JHAA O=C(COc1ccc(-c2ccccc2)cc1)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 2765196 QWQDELUGWIFTSQ-UHFFFAOYSA-N 470.978 3.919 0 50 JHAA O=C(NCc1ccccc1)c1cn(C2CC2)cc(C(=O)N2CCN(C/C=C/c3ccccc3)CC2)c1=O 14970399 FIGHHNOGQGFJBP-KPKJPENVSA-N 496.611 3.584 0 50 JHAA CC1(C)C[C@H](NC2CCN(c3ccc(C(=O)NCc4ccc5c(c4)OCO5)cc3)CC2)CCO1 14984658 OBSZADGIRXDJIC-JOCHJYFZSA-N 465.594 3.861 0 50 JHAA CCC[C@]1(C2CCN(C(=O)CSc3ccccc3)CC2)NC(=O)N(CCc2ccccn2)C1=O 15008517 DOEFRFOUEPVCRJ-AREMUKBSSA-N 480.634 3.746 0 50 JHAA CS(=O)(=O)N(CC(=O)NCc1ccc2c(c1)OCO2)c1ccc(C23CC4CC(CC(C4)C2)C3)cc1 16248310 XSGOVORYSUCEMB-UHFFFAOYSA-N 496.629 3.966 0 50 JHAA COCCCn1c(=S)[nH]c(=O)c2c(C(F)(F)F)cc(-c3ccc4c(c3)OCCO4)nc21 20605227 CQSPLHZTXMMEOD-UHFFFAOYSA-N 453.442 3.948 0 50 JHAA COCc1ccc(C(=O)N[C@H](CC(C)C)c2nnc3n2CCN(Cc2ccc(OC)c(C)c2)CC3)o1 20908910 MUOLEQQIFVSWSI-JOCHJYFZSA-N 495.624 3.910 0 50 JHAA Cc1ccc(NC(=O)[C@@H]2CCc3ccccc3N2C(=O)C2CCN(c3ncccn3)CC2)cc1 110137295 AZWCWIGXEFRDKB-DEOSSOPVSA-N 455.562 3.988 0 50 JHAA Cn1c2ccc(Br)cc2c2nnc(SCC(=O)Nc3ccccc3C(=O)O)nc21 670417508 DQQCHLWMUTXGND-UHFFFAOYSA-N 472.324 3.708 0 50 JHAA C[C@@H]1Cn2nc(-c3nc(Cc4cccnc4)nn3C[C@H]3CCCCO3)cc2CN1C(=O)OC(C)(C)C 1875348697 ZIERYTGKZQTHJW-WIYYLYMNSA-N 493.612 3.836 0 50 JHAA O=C(Nc1ccccc1O)C1CCN(C(=O)Nc2cc3c(cc2Br)OCCO3)CC1 2325731117 QKZMZRVUTFPOIW-UHFFFAOYSA-N 476.327 3.809 0 50 JHAA COc1ccc(N(CC(=O)Nc2ccccc2F)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1 857043 RUFGDQXVZXNJEZ-UHFFFAOYSA-N 474.510 3.686 0 50 JHAA COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)NCc2ccc(C)cc2)cc1 1200949 CMWLBSNYWXJPBK-UHFFFAOYSA-N 452.576 3.553 0 50 JHAA CCn1cc(S(=O)(=O)Nc2c(C)nn(Cc3c(F)c(F)c(F)c(F)c3F)c2C)c(C)n1 2789567 PAHMXSRAUROJAV-UHFFFAOYSA-N 463.432 3.569 0 50 JHAA Cc1ccc(S(=O)(=O)N2C(=O)CC[C@@H]2C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1 2853970 JLILGKXDMIVDGY-MRXNPFEDSA-N 460.861 3.986 0 50 JHAA CC[C@]1(C2CCN(CCCc3ccccc3)CC2)NC(=O)N(C[C@H]2COc3ccccc3O2)C1=O 11870304 SHDQJZCDVRMUPP-NEKDWFFYSA-N 477.605 3.872 0 50 JHAA Cc1ncc2c(c1CNS(=O)(=O)c1cccs1)CCN(C(=O)c1ccc3[nH]ccc3c1)C2 12031862 ZWQXHVBCVNKRIM-UHFFFAOYSA-N 466.588 3.610 0 50 JHAA NS(=O)(=O)c1ccc(C(=O)N2CCC(n3c(COc4ccccc4)nc4ccccc43)CC2)cc1 12151332 RYNBXBFZWBAUNI-UHFFFAOYSA-N 490.585 3.740 0 50 JHAA COCCO[C@H]1[C@H](NC(=O)C(C)C)c2ccccc2C12CCN(Cc1c(C)nn(C)c1Cl)CC2 12156300 HXHOSZXIJUPRQP-PKTZIBPZSA-N 489.060 3.774 0 50 JHAA COC(=O)c1cc(C2CC2)nc2c1c(=O)n(Cc1ccc(Cl)cc1)c(=O)n2-c1ccccc1OC 12371805 FSNXEPPXOFXJGG-UHFFFAOYSA-N 491.931 3.922 0 50 JHAA Cc1cccc(CNc2cc(C(=O)NC[C@@H]3CCCN4CCCC[C@H]34)cc(S(=O)(=O)N(C)C)c2)c1 14542020 SEMHCGUNXFGDJS-BKMJKUGQSA-N 498.693 3.852 0 50 JHAA Cc1cnc(SCCN2CCOCC2)nc1[C@@H]1CCCN(C(=O)COc2ccccc2Cl)C1 14979496 KPJKSDPKUDXSSS-LJQANCHMSA-N 491.057 3.648 0 50 JHAA CCOc1ccc(N(CC(=O)N2CCN(Cc3ccccc3)CC2)S(=O)(=O)c2ccccc2)cc1 20233979 KGEDCCCMVYEFIZ-UHFFFAOYSA-N 493.629 3.625 0 50 JHAA O=C(CN(C(=O)c1ccc(Cl)cc1)N1C(=O)[C@H]2[C@H]3C=C[C@@H]([C@H]4C[C@H]43)[C@H]2C1=O)c1cccs1 244719244 LZNKKONGBHNSDE-XYNCURNNSA-N 466.946 3.695 0 50 JHAA C[C@H]1C[C@@H](C)CN(Cc2ccccc2CNC(=O)c2ccc3c(c2)C(=O)N(C[C@H]2CCCO2)C3=O)C1 252463517 ROFWOFOMNSAXHJ-JXALWOEJSA-N 489.616 3.870 0 50 JHAA CCN(CC)c1ccc(C=c2sc3nc(-c4ccc(Br)cc4)nn3c2=O)cc1 254869541 KJEYNDKIWPBOPX-UHFFFAOYSA-N 455.381 3.974 0 50 JHAA O=C1NCCc2cccc(c2)Oc2cccc(c2)CC12CCN(C(=O)[C@H]1CC[C@H](O)CC1)CC2 952865107 MRNZOXJCYPYDJI-YHBQERECSA-N 462.590 3.854 0 50 JHAA COc1ccn2c(C(=O)Nc3ccc(NC(=O)c4cc5c(cnn5C)nc4C)cc3C)cnc2c1 1875329023 ZHWNJEJRMNKREJ-UHFFFAOYSA-N 469.505 3.746 0 50 JHAA Cc1c(Br)c(C(F)(F)F)nn1CC(=O)Nc1sc2c(c1C(N)=O)CCCC2 845144 OUPBWIXUDNINES-UHFFFAOYSA-N 465.295 3.651 0 50 JHAA NC(=O)c1ccccc1NC(=O)CN(c1ccc(Cl)cc1Cl)S(=O)(=O)c1ccccc1 2815839 ANYPGBMJVAYLRA-UHFFFAOYSA-N 478.357 3.926 0 50 JHAA Cc1cc(C)cc(N([C@H](C)C(=O)N2CCN(c3cc(Cl)ccc3C)CC2)S(C)(=O)=O)c1 2876809 KLFOWWDTLAVWFR-LJQANCHMSA-N 464.031 3.769 0 50 JHAA COc1ccccc1NC(=O)Cc1nnc(SCC(=O)Nc2nc(-c3ccccc3)cs2)n1C 2880741 VHCKDGABJNSWFX-UHFFFAOYSA-N 494.602 3.859 0 50 JHAA O=C(/C=C/c1ccc(F)cc1)NC(=S)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 6088988 ALROOFIJOJHJQM-XCVCLJGOSA-N 462.553 3.609 0 50 JHAA CC(=O)Nc1cc(C(=O)N2CCN(c3ccccc3)C[C@@H]2C)cc2ncn(CCc3ccccn3)c12 11791195 JFBSCYBBMGKFER-FQEVSTJZSA-N 482.588 3.983 0 50 JHAA CN(C(=O)c1ccn(C)n1)[C@@H](Cc1ccccc1)C1CCN(C(=O)c2ccc3nccnc3c2)CC1 12245066 WAQLYRVRXYRPGX-SANMLTNESA-N 482.588 3.599 0 50 JHAA COC(=O)c1cccc(-c2cc(Cl)c3c(c2)C[C@H](CNC(=O)CSc2ncccn2)O3)c1 12245819 LFDBNVQJMUADAZ-GOSISDBHSA-N 469.950 3.796 0 50 JHAA COCCN1C(=O)N(CCc2ccccc2)C2(CCN(Cc3cc4ccccc4[nH]3)CC2)C1=O 14749658 IFAIFMSTZNLRDB-UHFFFAOYSA-N 460.578 3.656 0 50 JHAA CCOc1ccccc1CN1CCC([C@@]2(Cc3ccc(F)cc3)NC(=O)N(CCOC)C2=O)CC1 14884676 DWUQZNDLVZVENN-HHHXNRCGSA-N 483.584 3.616 0 50 JHAA Cc1ccccc1CN1CCN(C(=O)C[C@@]2(c3ccccc3F)CC(=O)N(C3CCCC3)C2=O)CC1 19838531 VQNVFBGKGVQKHK-LJAQVGFWSA-N 491.607 3.808 0 50 JHAA COC(=O)c1cc(C2CC2)nc2c1c(=O)n(Cc1ccccc1C)c(=O)n2-c1ccccc1OC 20418670 ATKLCKVBENYMAB-UHFFFAOYSA-N 471.513 3.577 0 50 JHAA CC(C)(C)OC(=O)N1C[C@H](C(=O)O)[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C1 38531677 MDJLYIHNKUJSBA-FPOVZHCZSA-N 452.507 3.845 0 50 JHAA COc1ccc([C@@H]2C[C@H](c3ccccc3)Nc3nc(N4C(=O)[C@@H]5CC=CC[C@H]5C4=O)nn32)cc1 248256241 SQDFRXAXAVGUDF-YSFYHYPLSA-N 455.518 3.889 0 50 JHAA CC(C)C[C@@H](NC(=O)c1cc(Br)ccc1-n1cnnn1)c1nc2ccccc2[nH]1 252537369 KZNYZUKROYQYBJ-QGZVFWFLSA-N 454.332 3.818 0 50 JHAA CCN(Cc1ccc(C(F)(F)F)cc1)S(=O)(=O)c1ccc(NS(=O)(=O)CC)cc1OC 1875308868 DKAOBANUICEGQA-UHFFFAOYSA-N 480.530 3.686 0 50 JHAA C[C@H](C(=O)N1CSC[C@@H]1C(=O)Nc1ccccc1F)N1C(=O)c2cc(Cl)c(Cl)cc2C1=O 1875322035 GFPQXLVKAGNVMI-BMLIUANNSA-N 496.347 3.657 0 50 JHAA Cc1ccc(S(=O)(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@@H](C)c2ccc(-c3ccccc3)cc2)cc1 1875337422 UKCWIDBBTCZCDE-CYSDGLOUSA-N 464.587 3.663 0 50 JHAA CC1(C)CN(S(=O)(=O)c2cnc(N[C@@H]3C[C@@H]4OCCC[C@@H]43)c(F)c2)Cc2ccc(F)cc21 1875350632 VJZHMBCGQQVZOI-UIFIKXQLSA-N 463.550 3.821 0 50 JHAA Cc1cc(C)n2ncc(C(=O)Nc3ccc(-c4cn(Cc5cccc(C(=O)N(C)C)c5)nn4)cc3)c2n1 1875387297 AHCBTOMWSMOPBE-UHFFFAOYSA-N 494.559 3.607 0 50 JHAA Cc1ccc2c(c1)CC[C@H](C(=O)NCC1(NC(=O)c3cn(-c4cccc(Cl)c4F)nn3)CCC1)O2 2325828286 CWCKTCGRVPVMNP-OAQYLSRUSA-N 497.958 3.531 0 50 JHAA COc1ccc(OC)c(S(=O)(=O)N2CCC(C(=O)Nc3ccc(C(F)(F)F)cc3)CC2)c1 2885268 UWOSXKLGPDXTQV-UHFFFAOYSA-N 472.485 3.762 0 50 JHAA O=c1c2cc(I)ccc2ncn1Cc1c(F)c(F)c(F)c(F)c1F 3131492 GVERUJDTPHCTKJ-UHFFFAOYSA-N 452.120 3.745 0 50 JHAA CC[C@]1(C2CCN(C(=O)c3cc(F)ccc3F)CC2)NC(=O)N(CCc2scnc2C)C1=O 11981591 CRJPBWBSHMXZKF-HSZRJFAPSA-N 476.549 3.525 0 50 JHAA COC(=O)c1c(NC(=O)[C@@H]2CCCO2)c2cc(N[C@H](C)CC(C)(C)O)cnc2n1Cc1ccccc1 14536928 LJARBSVYVRCGKC-UTKZUKDTSA-N 494.592 3.950 0 50 JHAA CNS(=O)(=O)c1cc(NCc2cccc3c2OCO3)cc(C(=O)Nc2ccc3c(c2)CCC3)c1 14539479 FVDVUVIBMHLXET-UHFFFAOYSA-N 479.558 3.677 0 50 JHAA COc1ccccc1-n1cc(CNC(=O)CC[C@]2(Cc3ccc(Cl)cc3)CCC(=O)N2)cn1 14881891 WYVCZEJBZOWYPY-RUZDIDTESA-N 466.969 3.822 0 50 JHAA CCCOc1ccc(N2C(=O)C[C@H](N3CCN(C45CC6CC(CC(C6)C4)C5)CC3)C2=O)cc1 19848223 LJAPULZGGKZNOY-ULCRDSCMSA-N 451.611 3.694 0 50 JHAA CCOC(=O)C1=C(C)N=c2s/c(=C/C3=Cc4ccccc4O[C@@H]3C)c(=O)n2[C@@H]1c1ccccc1 19912610 APINEEKRTLUYPC-QOYRBXCSSA-N 472.566 3.615 0 50 JHAA Cn1cnnc1[C@H]1CCCN(C(=O)CCN2Cc3ccccc3O[C@H](c3ccccc3F)C2)C1 20449316 RRILMZGFVMSUAD-RDPSFJRHSA-N 463.557 3.686 0 50 JHAA CC(=O)Nc1nc(C)c(S(=O)(=O)Nc2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)s1 68268147 OZBSSKGBKHOLGA-UHFFFAOYSA-N 477.408 3.523 0 50 JHAA in-vitro CCS(=O)(=O)Nc1ccc(C2=NN(S(=O)(=O)c3ccccc3C)[C@@H](c3ccco3)C2)cc1 242273525 YDLLDCDWWICNEK-HXUWFJFHSA-N 473.576 3.890 0 50 JHAA COC(=O)C[C@H](c1ccccc1OCCc1ccc(OC)cc1)c1c(O)ncc(C(=O)OC)c1O 253623867 RMRXJHUKMQQUJS-LJQANCHMSA-N 481.501 3.605 0 50 JHAA biogenic COc1ccc(-c2nc(Cn3ccn4nc(-c5ccc(OC)cc5)c(CO)c4c3=O)c(C)o2)cc1 263615264 BNCPOFSDAYTTNZ-UHFFFAOYSA-N 472.501 3.684 0 50 JHAA O=C(CCc1ccccc1C(=O)O)NC[C@@H]1CCC[C@H](Cn2cc(-c3cncs3)nn2)C1 1875326301 FLYODBXXMLWCDE-SJORKVTESA-N 453.568 3.655 0 50 JHAA CN(CCOC1(C)CCCC1)c1cncc(C(=O)N2C[C@@H](n3cccn3)Cc3ccccc32)n1 1875360501 BSHDGWSJNVDDTN-NRFANRHFSA-N 460.582 3.903 0 50 JHAA O=S(=O)(Nc1ccccc1-c1nnc(N2CC3CC2C3)n1C[C@@H]1CCCO1)c1cccs1 2325839745 CUJUCNILVIBOKJ-JCYILVPMSA-N 471.608 3.585 0 50 JHAA COc1ccc(NC(=O)CN(c2ccc(OC)cc2OC)S(=O)(=O)c2ccccc2)c(OC)c1 662039 GIKGYGXYZQRXSW-UHFFFAOYSA-N 486.546 3.555 0 50 JHAA Cn1cc(Br)c(C(=O)Nc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2)n1 2761702 YRKDFZSSNKKJEO-UHFFFAOYSA-N 469.748 3.889 0 50 JHAA Cc1cccc(C(=O)N2CCC([C@@]3(Cc4ccc(F)cc4)NC(=O)N([C@H]4CCOC4)C3=O)CC2)c1C 11783130 MLQVKPYRKOMSGQ-NEKDWFFYSA-N 493.579 3.617 0 50 JHAA Cc1nonc1CN(C)C(=O)[C@@H]1CC(=O)c2sc(NC(=O)CCC3CCCCC3)nc2C1 11909978 SULSOKBFLPHOMI-HNNXBMFYSA-N 459.572 3.537 0 50 JHAA COC(=O)c1cc(CNC(=O)c2ccc(C(C)(C)C)cc2)cc(NC(=O)c2cc(C)nn2C)c1 11996395 MFNQFILPJNRRSZ-UHFFFAOYSA-N 462.550 3.995 0 50 JHAA C[C@@H](Cc1ccc2c(c1)OCO2)CN1CCC([C@]2(C)NC(=O)N(Cc3ccsc3)C2=O)CC1 12036200 BJZMPVOOSXPYPO-GKVSMKOHSA-N 469.607 3.878 0 50 JHAA CCCN(CC1CC1)C(=O)c1cn(CCc2ccccn2)cc(C(=O)NCc2ccc(C)cc2)c1=O 12213341 SDFLFKRHUBYSPE-UHFFFAOYSA-N 486.616 3.987 0 50 JHAA O=C(Cc1ccc2c(c1)OCO2)N1CCN(c2cccc3c2C(=O)N(C2CCCCCC2)C3=O)CC1 12247075 BKYQLAHDSCRXBQ-UHFFFAOYSA-N 489.572 3.625 0 50 JHAA O=C(NC(=O)c1ccccc1F)OCCN1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1 12375336 OOZIEXOXMCEBRS-UHFFFAOYSA-N 474.842 3.582 0 50 JHAA COc1cc(/C=C(\NC(=O)c2ccccc2)C(=O)Nc2ccc(NC(C)=O)cc2)ccc1OC(C)=O 12379636 WLQDGHWWCCLXFA-HAHDFKILSA-N 487.512 3.989 0 50 JHAA CC[C@@H]1CCCCN1C(=O)c1cn(Cc2cccc(OC)c2)cc(C(=O)NC2CCCC2)c1=O 14981482 QZJPTAZTCCASJC-OAQYLSRUSA-N 465.594 3.982 0 50 JHAA O=C(COc1ccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)cc1)NCc1cccnc1 16475485 NXBUWFNLSOANGT-UHFFFAOYSA-N 465.453 3.596 0 50 JHAA COc1cc2nc(N3CCCN(C)CC3)nc(NC3CCN(Cc4ccccc4)CC3)c2cc1OC 36382102 OSXFATOLZGZLSK-UHFFFAOYSA-N 490.652 3.865 0 50 JHAA in-vitro Cc1cc(C)c2c(c1)[C@]1(C(=O)N2)[C@@H]2C(=O)N(c3ccc4ccccc4c3)C(=O)[C@H]2[C@H]2CCCN21 248342590 YLUQWJAHLLAJBJ-YFUNBVQMSA-N 451.526 3.888 0 50 JHAA CO[C@H](Cc1ccccc1)C(=O)N1CCC[C@H](n2cc(COc3ccc(Cl)cc3)nn2)C1 1875334032 VQKCQJZXUBOVHI-JTHBVZDNSA-N 454.958 3.932 0 50 JHAA CCc1cc(C(=O)N[C@@H](C)c2ccc(CNC(=O)[C@@]3(COC)CC=CCC3)cc2)cc(O)n1 1875359615 KXPGNNMPMOPZGT-QYBDOPJKSA-N 451.567 3.830 0 50 JHAA COc1ccc2c(c1)CC1(CC1)N(C(=O)c1ccc(COc3ccc(-c4nn[nH]n4)cc3)o1)C2 1875362697 PJKDDKJDHWDTQX-UHFFFAOYSA-N 457.490 3.778 0 50 JHAA C[C@](NC(=O)c1ccccc1Cn1cc(-c2ccc3cnccc3c2)nn1)(C(N)=O)c1ccccc1 2325861903 CGKWKBVYHMATDE-MUUNZHRXSA-N 476.540 3.672 0 50 JHAA O=C(CN(c1ccc(Cl)cc1Cl)S(=O)(=O)c1ccccc1)NCc1ccccn1 1172327 WCHRCGKYLVFBOF-UHFFFAOYSA-N 450.347 3.900 0 50 JHAA Cc1cc(I)ccc1NC(=O)CSc1nnc(-c2ccc(Cl)cc2)n1N 2840343 NFAZGBRABVSDPB-UHFFFAOYSA-N 499.765 3.956 0 50 JHAA COc1ccc(OC)c(N(CC(=O)Nc2ccc(Br)c(Cl)c2)S(C)(=O)=O)c1 2851733 QXFLHWGBLAURJH-UHFFFAOYSA-N 477.764 3.524 0 50 JHAA Cc1cccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3ccc4c(c3)OCCO4)cc2)c1 2872446 TXSYIZGTFSAPDA-UHFFFAOYSA-N 454.504 3.585 0 50 JHAA COc1ccccc1CCn1c(C)cc(=O)c(C(=O)N2CCN(c3ccc(C)cc3)CC2)c1C 11787014 VIYRHGJDPKPPQX-UHFFFAOYSA-N 459.590 3.987 0 50 JHAA CCCCNC(=O)c1cn(C(C)C)cc(C(=O)N2CCC[C@@H](c3nc4ccccc4[nH]3)C2)c1=O 12242313 YRPZGWGGWAXOGU-GOSISDBHSA-N 463.582 3.855 0 50 JHAA COc1cc(C[C@@]2(CCC(=O)NCCc3nc4cc(Cl)ccc4[nH]3)CCC(=O)N2)ccc1F 12242602 BQPIGSYHSDCWIN-XMMPIXPASA-N 472.948 3.694 0 50 JHAA O=C1N(Cc2ccccn2)C(=O)C2(CCN(Cc3cccc(O)c3)CC2)N1CCc1ccccc1 14534280 PNIIYQHWBIMFFW-UHFFFAOYSA-N 470.573 3.829 0 50 JHAA COc1ccc(NC(=O)c2cc3cc(C4(O)CCN(Cc5cnn(C)c5)CC4)ccc3o2)cc1OC 14963037 ICXKUSNXXHTZKF-UHFFFAOYSA-N 490.560 3.919 0 50 JHAA CCn1c(-c2ccccc2F)nc2cc(NC(C)=O)cc(C(=O)N(C)Cc3nnc(C)o3)c21 19730757 SDNFSIPQJIEVMJ-UHFFFAOYSA-N 450.474 3.784 0 50 JHAA O=C(COc1ccc(-c2cnccn2)cc1CN1CCOCC1)NCc1cccc(C(F)(F)F)c1 19742780 CQWIMJFDPIUVPG-UHFFFAOYSA-N 486.494 3.690 0 50 JHAA CCOc1ccc(NC(=S)N2CCN(CCN3C(=O)c4cccc5cccc(c45)C3=O)CC2)cc1 19938291 BQTQATUMRFBNDL-UHFFFAOYSA-N 488.613 3.849 0 50 JHAA COC1CCN(c2nc(CN3CCN(c4ccc(O)cc4)CC3)nc3ccc(Cl)cc23)CC1 20908625 GBKQSJKHPNKJRC-UHFFFAOYSA-N 468.001 3.926 0 50 JHAA O=C(CCN1Cc2ccccc2O[C@@H](c2ccccc2)C1)NC[C@@H]1CCCN(c2ncccn2)C1 20908647 POPZLTKPBAXHCT-BKMJKUGQSA-N 471.605 3.835 0 50 JHAA C[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2cccc(C(=O)N[C@H](c3ccccc3F)c3nccn3C)c2)C1 229631230 ANZCBYPSOMXLHN-PMAPCBKXSA-N 484.597 3.745 0 50 JHAA CCc1ccc2c(c1)[C@]1(C(=O)N2)[C@@H]2C(=O)N(c3cccc(C(F)(F)F)c3)C(=O)[C@H]2[C@H]2CCCN21 245328579 VJQHKCKUOBNWGP-KCOOYEKVSA-N 469.463 3.699 0 50 JHAA O=C(CN1CCN(C(=O)c2cccc(O)c2)CC1)NC[C@H](c1ccccc1)c1c[nH]c2ccccc12 1875325336 LVFFXKIIMCWYIV-RUZDIDTESA-N 482.584 3.580 0 50 JHAA NCc1ccccc1-c1ccc(C(=O)NCC(=O)N2CCN(c3cccc(Cl)c3)CC2)cc1 2325842532 ABAJLUSPNFZPMJ-UHFFFAOYSA-N 462.981 3.544 0 50 JHAA COc1ccc(/C=C/C(=O)OCC(=O)c2ccc(Cl)cc2)cc1S(=O)(=O)NCc1ccco1 954873 RHRHYRNUWNCIAY-VZUCSPMQSA-N 489.933 3.859 0 50 JHAA COc1ccc(N(CC(=O)N2CCN(c3ccccc3F)CC2)S(=O)(=O)c2ccc(C)cc2)cc1 9113866 BKCACOQSJLOJKU-UHFFFAOYSA-N 497.592 3.687 0 50 JHAA Cc1ccc(S(=O)(=O)N2CCN(C(=O)Nc3ccccc3Br)CC2)cc1C 13746546 YZZHRXWOZBYDTR-UHFFFAOYSA-N 452.374 3.604 0 50 JHAA CC1CCN(C(=O)c2cn(C(C)C)cc(C(=O)NCc3cc(-c4ccccc4)on3)c2=O)CC1 14979783 BUVDKCZYZNURPR-UHFFFAOYSA-N 462.550 3.886 0 50 JHAA O=C([C@H]1C[C@@H]2C=C[C@H]1C2)N1CCC([C@@]2(c3cccnc3)NC(=O)N(CCc3cccs3)C2=O)CC1 14983173 OMODKVQIHYHRME-HGOQATBHSA-N 490.629 3.584 0 50 JHAA COc1cccc(OC)c1C(=O)Nc1ccc(N2CCN(C(=O)c3cccs3)CC2)cc1 15919187 NEBHLBBZRYIWIE-UHFFFAOYSA-N 451.548 3.980 0 50 JHAA CC1=C(C(=O)Nc2cccc(Cl)c2)[C@@H](c2cc(Br)ccc2OCC(=O)O)NC(=O)N1 16361832 CIRVLEHZUMJQQF-GOSISDBHSA-N 494.729 3.833 0 50 JHAA COc1c(C)cc(Br)cc1C(=O)NC(=S)Nc1ccc(CN2CCOCC2)cc1 19831737 ZOGHWEMVHUPUTK-UHFFFAOYSA-N 478.412 3.725 0 50 JHAA COc1ccc(OC)c(S(=O)(=O)Nc2nn(Cc3ccccc3F)cc2Br)c1 20247701 FQVMXUOTTOIJEM-UHFFFAOYSA-N 470.320 3.651 0 50 JHAA CC1=C(C(=O)Nc2ccccc2C)[C@H](c2ccc(C(C)C)cc2)c2c(n(C)c(=O)n(C)c2=O)N1 100939107 MUOCPRGZYZAMKS-QFIPXVFZSA-N 458.562 3.986 0 50 JHAA CC(C)(C)OC(=O)N1CCN(c2ncc(NC(=O)NC[C@H]3CC[C@@H](c4ccccc4)O3)cn2)CC1 1875327315 VBALNBPLUMZAHR-RTWAWAEBSA-N 482.585 3.576 0 50 JHAA CCOC(=O)c1ccc(N2C(=O)c3ccc(C(=O)OCC(=O)c4ccccc4)cc3C2=O)cc1 629856 JFGTVYYIKPNPQQ-UHFFFAOYSA-N 457.438 3.704 0 50 JHAA CCOc1ccc(N(CC(=O)NCc2ccco2)S(=O)(=O)c2ccc(Br)cc2)cc1 833444 SVBHGHHUQWWINR-UHFFFAOYSA-N 493.379 3.953 0 50 JHAA Cc1cc(NS(=O)(=O)c2ccc(NC(=O)[C@@H](C)Oc3ccc4c(C)cc(=O)oc4c3)cc2)no1 935685 DUBIEZHYNDNTFM-OAHLLOKOSA-N 483.502 3.605 0 50 JHAA CC(C)(C)OC(=O)N1CCN(C(=O)OCC2c3ccccc3-c3ccccc32)C[C@H]1C(=O)O 4202256 ZVHNNCSUTNWKFC-NRFANRHFSA-N 452.507 3.941 0 50 JHAA in-vitro COc1cc(C(=O)NCc2nnc(SC[C@H]3CCCO3)n2Cc2ccccc2)cc(OC)c1OC 11782967 IQPRBSGQAISYPY-LJQANCHMSA-N 498.605 3.553 0 50 JHAA COc1ccc(C(=O)N2CCC3(CC2)c2ccccc2[C@@H](NC(=O)c2ccncc2)[C@@H]3OC)cc1F 11870350 CLWDBNBWSKSBOL-RPBOFIJWSA-N 489.547 3.903 0 50 JHAA Cc1nn(C)cc1CN1CCC([C@]2(Cc3ccccc3Cl)NC(=O)N(CC3CC3)C2=O)CC1 12041964 KSCARKROODWMSZ-VWLOTQADSA-N 470.017 3.537 0 50 JHAA CC[C@H](C)NS(=O)(=O)c1sc2c(c1C(=O)OC)CCN(C(=O)c1cc3ccccc3o1)C2 12160660 XFVNTTQGZUKCPL-ZDUSSCGKSA-N 476.576 3.556 0 50 JHAA O=C(NCc1nccs1)c1nn(Cc2ccccc2)c2c1CN(C(=O)c1c[nH]c3ccccc13)CC2 14742708 UYEFQXVWVNICDF-UHFFFAOYSA-N 496.596 3.998 0 50 JHAA COCCCN1C(=O)N(Cc2ccc3ccccc3c2)C(=O)C12CCN([C@@H](C)COC)CC2 14748448 CPUTXYSQWWLPPZ-FQEVSTJZSA-N 453.583 3.510 0 50 JHAA COc1cccc(C(=O)N2CCN(Cc3nc(-c4cc(OC)ccc4OC)oc3C)CC2)c1 23338107 VPGSRYCWDSGHOE-UHFFFAOYSA-N 451.523 3.634 0 50 JHAA CC(C)(C)OC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N1CCC[C@H]1C(=O)O 169722886 ZEGKALAMRJSQJC-GOTSBHOMSA-N 480.561 3.784 0 50 JHAA COC(=O)[C@]1(Cc2ccccc2)N[C@H](c2ccccc2Cl)[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]21 221541735 WZYPLTWIFQOBHL-CBUXHAPBSA-N 488.971 3.940 0 50 JHAA Cc1c(Cl)cccc1N1CCN(S(=O)(=O)c2ccc(I)cc2)CC1 225542355 VIOUYPYGGQSIMY-UHFFFAOYSA-N 476.767 3.764 0 50 JHAA O=C(CN1C(=O)[C@H]2C[C@@H](c3ccccc3)CC[C@H]2C1=O)OCC(=O)c1ccc(Br)cc1 226414668 GZNFJSDGERIDDW-SXLOBPIMSA-N 484.346 3.744 0 50 JHAA C[C@H](CN1C(=O)[C@H]2[C@@H]3C=C[C@H]([C@H]2C1=O)[C@H]1[C@@H]2C(=O)N(C[C@H](C)c4ccccc4)C(=O)[C@H]2[C@@H]31)c1ccccc1 239222062 UHIAVCPVPHJPQH-JURVNNRSSA-N 508.618 3.858 0 50 JHAA O=C(Nc1ccc(I)cc1)[C@H](Cc1ccccc1)N1C(=O)[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@@H]34)[C@H]2C1=O 239403011 RJUJJZYNJKHBFG-BLTUZGSGSA-N 538.385 3.894 0 50 JHAA COc1ccc2cc([C@H]3CC(=O)Oc4ccc(C(=O)c5ccccc5)c(O)c43)c(=O)n(C)c2c1 253412687 RSQZSZGXQMCFSG-LJQANCHMSA-N 455.466 3.925 0 50 JHAA biogenic Cc1cc(C)n(Cc2nnc(N3CCN(Cc4ccccc4)CC3)n2Cc2ccccc2C)n1 408524846 DPFFQYIHYIIJRX-UHFFFAOYSA-N 455.610 3.819 0 50 JHAA O=C(Nc1ccc(Cl)cn1)c1ccc(Br)c(S(=O)(=O)N2CCCCC2)c1 827236 IXBYNXQTLYLQLN-UHFFFAOYSA-N 458.765 3.924 0 50 JHAA CC(=O)Oc1cccc(N2C(=O)[C@H]3C4c5ccccc5C(C(C)=O)(c5ccccc54)[C@@H]3C2=O)c1 1146343 BXNZWKSUVQWESY-IOXNAGQWSA-N 451.478 3.752 0 50 JHAA COC(=O)c1ccccc1NC(=O)[C@H]1CCCN(S(=O)(=O)c2cc(Cl)ccc2Cl)C1 2884103 QXODSRPWOMQTLC-ZDUSSCGKSA-N 471.362 3.819 0 50 JHAA Cc1ccc(C)c(N2CCN(C(=O)CC[C@H]3CN(Cc4cccnc4)CC[C@H]3N(C)C)CC2)c1 12038820 TZZVLUXYPPNMPU-IZZNHLLZSA-N 463.670 3.580 0 50 JHAA O=C(NCCc1cccc(F)c1)c1cn(C[C@@H]2CCCO2)cc(C(=O)NC2CCCCCCC2)c1=O 12166128 IMMMAOCFGWFCGX-QHCPKHFHSA-N 497.611 3.982 0 50 JHAA COCC(=O)Nc1cc(C(=O)NCc2cc(F)ccc2C)c2c(c1)nc(-c1ccncc1)n2C 12243126 ZVEDVTAZLHGCIB-UHFFFAOYSA-N 461.497 3.598 0 50 JHAA CC(C)n1cc(C(=O)N[C@H](C)c2ccco2)c(=O)c(C(=O)N(C)Cc2ccc(-n3cccn3)cc2)c1 12281456 USOSFGBEDSUPAK-LJQANCHMSA-N 487.560 3.971 0 50 JHAA Cc1onc(-c2ccccc2)c1C(=O)N1CC(=O)N(CC(C)C)C[C@@H](OCc2ccccn2)C1 14535330 ONORNSKRENRAJC-JOCHJYFZSA-N 462.550 3.571 0 50 JHAA CCOC(=O)c1nn(CCc2ccc(OC)cc2)c2c1CN(C(=O)c1ccc(C(C)=O)s1)CC2 14743404 BABUWLRGKXOIFP-UHFFFAOYSA-N 481.574 3.774 0 50 JHAA O=C(c1nn(CCc2ccccc2)c2c1CN(Cc1c(F)cccc1F)CC2)N1CCC(O)CC1 14745160 MXIMQXDTWHWIJA-UHFFFAOYSA-N 480.559 3.559 0 50 JHAA COCCN1C(=O)N(CCc2ccc(OC)cc2)C2(CCN(Cc3cc4ccccc4o3)CC2)C1=O 14748175 FYPUUNNGJROXKP-UHFFFAOYSA-N 491.588 3.929 0 50 JHAA COc1ccc(CCC(=O)NC[C@H]2CCC3(CCN(Cc4ccccc4)CC3)O2)cc1OC 14884658 NMSRQEJAEYEZRU-HSZRJFAPSA-N 452.595 3.966 0 50 JHAA C[C@H](CNC1CCN(c2ccc(C(=O)NCc3ccc4c(c3)OCO4)cc2)CC1)Oc1cccnc1 14974775 PALXHYZGBMTTCK-HXUWFJFHSA-N 488.588 3.766 0 50 JHAA CC1=C(C(=O)OCC(C)C)[C@H](c2cccs2)n2c(s/c(=C/c3ccc(F)cc3)c2=O)=N1 34798563 QEJRPDHZVAMYOV-OBXYEHHASA-N 456.564 3.635 0 50 JHAA Cc1cc(C)c(S(=O)(=O)N2CCN(CC(=O)Nc3cc(Cl)ccc3Cl)CC2)c(C)c1 36370373 QQFWYCYMPVBRGG-UHFFFAOYSA-N 470.422 3.864 0 50 JHAA Cn1ccnc1C(=O)[C@H]1CCCN(C(=O)CN2Cc3ccccc3O[C@H](c3ccsc3)C2)C1 39364794 LWMHGYJJGOIYJC-UGKGYDQZSA-N 464.591 3.539 0 50 JHAA O=C1O[C@@H](c2ccccc2)Cc2cc(C(=O)N3CCN(C(=O)NC4CCCCC4)CC3)ccc21 116813077 BFCGEUVNNAKDHO-XMMPIXPASA-N 461.562 3.941 0 50 JHAA COc1ccc(N2C(=O)C[C@H](Nc3cccc(S(=O)(=O)Nc4cccc(Cl)c4)c3)C2=O)cc1 139143170 UIYVKQHNAMKCJV-NRFANRHFSA-N 485.949 3.893 0 50 JHAA O=C1[C@@H]2[C@@H](ON(c3ccc(Br)cc3)[C@H]2c2cccnc2)C(=O)N1c1ccccc1 169702406 RYSRMNZBRQVREE-SLFFLAALSA-N 450.292 3.895 0 50 JHAA Cc1ccc(C(=O)[C@H](C)OC(=O)[C@H](Cc2ccccc2)N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@@H]45)[C@H]3C2=O)cc1 239038933 FDMKMXBBGHTKMZ-YDQYTITCSA-N 483.564 3.774 0 50 JHAA O=C([C@H]1[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C(=O)N(Cc5ccccc5)C(=O)[C@H]43)[C@H]12)N1CC(CCc2ccccc2)C1 1875329316 QGLWZXDGGZJDSQ-BVYGXDSFSA-N 466.581 3.557 0 50 JHAA CCN(C)C(=O)c1cccc(-n2cc(-c3ccc(NC(=O)c4cnn5c(C)cc(C)nc45)cc3)nn2)c1 1875387522 LTTHQPPKJUSPMP-UHFFFAOYSA-N 494.559 3.938 0 50 JHAA CCn1c(CNC(=O)c2ccccc2Br)nnc1SCC(=O)Nc1ccc(F)cc1 2867142 RMRMLWIQEJFWKX-UHFFFAOYSA-N 492.374 3.860 0 50 JHAA O=C(O)CCCCCC[C@@H]1C(=O)N(Cc2ccccc2)C(=O)N1NC[C@H](O)C1CCCCC1 3782733 YZJVWSKJHGEIBL-YADHBBJMSA-N 459.587 3.690 0 50 JHAA in-vitro CC1=C(C(=O)Nc2ccc(Cl)cc2)[C@H](c2ccc3c(c2)OCO3)n2nc(CCCO)nc2N1 8437141 UKYUGVZMCUJQTD-NRFANRHFSA-N 467.913 3.513 0 50 JHAA CC(=O)Oc1ccc2oc(=O)c3c(c2c1)CCCN3C(=O)CN1CCC(Cc2ccccc2)CC1 9191302 REYPZJUNBUDBBF-UHFFFAOYSA-N 474.557 3.952 0 50 JHAA COc1ccccc1N1CCN(C(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccc(F)cc2)CC1 9783154 OUEMOQSARWQQBV-UHFFFAOYSA-N 497.592 3.687 0 50 JHAA COCCN1C(=O)N[C@](Cc2ccccc2Cl)(C2CCN(C(=O)c3ccc(C)cc3C)CC2)C1=O 11815641 YUWMPTRPAGXCKJ-HHHXNRCGSA-N 498.023 3.989 0 50 JHAA COc1ccc(OC)c(C(=O)c2ccc(C(=O)NCCc3nnc(SCC(C)C)n3C)cc2)c1 11870153 AHWVBKYSLDCKMA-UHFFFAOYSA-N 482.606 3.784 0 50 JHAA COc1cccc(CCc2nc3cccnc3n2C2CCN(C(=O)c3cc(C)nn3C)CC2)c1 11973559 HAADARPOXTXQNH-UHFFFAOYSA-N 458.566 3.744 0 50 JHAA COc1cc(C(=O)NC[C@@H]2Cc3cc(-c4cncnc4)cc(Cl)c3O2)cc(OC)c1OC 11981249 XAEBHIVWFNNYNN-KRWDZBQOSA-N 455.898 3.556 0 50 JHAA COc1cc(=O)n2c(c1C(=O)N(C)[C@@H](C)c1ccco1)CCN(C(=O)CCc1ccc(C)cc1)CC2 12039210 DTGPCMRFJSPIDC-FQEVSTJZSA-N 491.588 3.609 0 50 JHAA CCn1c(-c2cccnc2)nc2cc(NC(=O)COC)cc(C(=O)NCc3ccc(F)cc3)c21 12054275 IKWZQLPECMUNMU-UHFFFAOYSA-N 461.497 3.772 0 50 JHAA O=C(c1ccc(Oc2ccccc2)cc1)[C@H]1CCCN(C(=O)Cn2nc(Cl)ccc2=O)C1 12076287 KNOJMRGWPYOUGF-SFHVURJKSA-N 451.910 3.811 0 50 JHAA CCN1CCC[C@H]1CNC(=O)c1ccc(-c2ccc(SC)cc2)nc1N1CCC(O)CC1 12127376 WRHLHCUQGXKNFB-IBGZPJMESA-N 454.640 3.646 0 50 JHAA CCn1c(-c2ccccc2F)nc2cc(NC(C)=O)cc(C(=O)N[C@@H](CCSC)C(=O)OC)c21 12151545 MTIUOSSLDNFIIH-IBGZPJMESA-N 486.569 3.845 0 50 JHAA CC(C)CC[C@@]1(C2CCN(C(=O)[C@@H]3C[C@@H]4C=C[C@H]3C4)CC2)NC(=O)N(Cc2ccccn2)C1=O 12158352 NJMFJQJKQPNFPG-OGYMIEPQSA-N 464.610 3.759 0 50 JHAA CN1CCN(c2ccc(NC(=O)c3cccc(I)c3)cc2Cl)CC1 13946261 HVXDZEWZTVPLBC-UHFFFAOYSA-N 455.727 3.949 0 50 JHAA COCCN1C(=O)N(CCCc2cccnc2)C(=O)C12CCN(Cc1cc(C)cc(C)c1)CC2 14534212 WLHSVSCDMVACJW-UHFFFAOYSA-N 464.610 3.576 0 50 JHAA COc1cccc(CO[C@H]2CN(Cc3ccccn3)C(=O)CN(C(=O)c3ccc4cc[nH]c4c3)C2)c1 14536131 KXDMNTWPUSZWAI-VWLOTQADSA-N 484.556 3.642 0 50 JHAA COCCn1c(C(=O)OC)c(NC(=O)Cc2ccccc2)c2cc(N[C@@H](C)CC(C)(C)O)cnc21 14539818 YOEPUDQPIPKQBC-KRWDZBQOSA-N 482.581 3.612 0 50 JHAA O=C(NCc1ccccn1)c1nn(CCc2ccccc2)c2c1CN(Cc1ccc(O)cc1)CC2 14743713 PULGYBKUXFJSST-UHFFFAOYSA-N 467.573 3.715 0 50 JHAA Cc1n[nH]c(C)c1CN(C)C(=O)c1c(CCc2ccccc2)n(Cc2ccccn2)c(C)cc1=O 14977321 ACBWWGGENZPPEU-UHFFFAOYSA-N 469.589 3.997 0 50 JHAA O=C1O[C@H](c2ccccc2)Cc2cc(C(=O)N3CCN(C(=O)NC4CCCCC4)CC3)ccc21 116813075 BFCGEUVNNAKDHO-DEOSSOPVSA-N 461.562 3.941 0 50 JHAA Cc1cc2c(c(-c3nc4ccccc4s3)c1)O[C@@H](CNC(=O)C[C@H]1C[C@H](C)NC(=S)N1)C2 207986256 AUXHIBJKABPSSU-USXIJHARSA-N 466.632 3.706 0 50 JHAA CNC(=O)NC(=O)[C@@H](OC(=O)CC12C[C@H]3C[C@@H](CC(Br)(C3)C1)C2)c1ccccc1 221954633 JFYCEHXXVAEGNZ-UOHKRCFCSA-N 463.372 3.851 0 50 JHAA COc1cc(OC)cc([C@H]2CC(c3ccccc3NS(C)(=O)=O)=NN2C(=O)c2ccco2)c1 225517500 YZFMMXGDUHGESV-OAQYLSRUSA-N 469.519 3.660 0 50 JHAA Cc1cccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@@H]5CC[C@@H](C)C[C@H]5C4=O)cc3)CC2=O)c1 239203204 RYIVNMWRLJRPKY-DPZOUVDISA-N 460.530 3.879 0 50 JHAA C[C@H](Sc1nnnn1C[C@H]1CCCO1)C(=O)N1N=C(c2ccc(Cl)cc2)C[C@H]1c1ccco1 241784854 RXFSJMPRAVRQRB-YJLNNSPDSA-N 486.985 3.957 0 50 JHAA O=C1C[C@](CC(=O)N2CCC[C@@H]2c2nccs2)(c2ccccc2F)C(=O)N1C1CCCC1 299780918 DAVOTHCWOVENPE-NTKDMRAZSA-N 455.555 3.975 0 50 JHAA Cc1ccccc1C(=O)N[C@H](C)c1nnc(SCC(=O)Nc2cccc(C(=O)OC(C)C)c2)n1C 2859573 ARLKRWQEBCIYGU-QGZVFWFLSA-N 495.605 3.911 0 50 JHAA CCN(CC)CCNc1ncnc2c1sc1nc(N3CCOCC3)c3c(c12)CC(C)(C)OC3 8721025 BAQWNVDYBUBYRK-UHFFFAOYSA-N 470.643 3.681 0 50 JHAA COc1cccc(CN2CCC([C@@]3(CCCc4ccccc4)NC(=O)NC3=O)CC2)c1OC 11974401 YJVVRNRMBXSJQB-AREMUKBSSA-N 451.567 3.517 0 50 JHAA COCc1c(C(=O)N[C@@H]2CCOC(C)(C)C2)cnn1-c1nccc(-c2cc(C)sc2C)n1 11978583 AIFHBPFCMYQQRM-MRXNPFEDSA-N 455.584 3.841 0 50 JHAA COc1ccccc1[C@@]1(CC(=O)N2CCC[C@@H]2c2nc3ccccc3s2)CC(=O)N(C)C1=O 12038410 OTJYXZFDGRYGHP-CJAUYULYSA-N 463.559 3.685 0 50 JHAA CN(C[C@H](O)c1ccccc1)C(=O)c1cn(C2CCCCC2)cc(C(=O)NC(C)(C)C)c1=O 12454583 NALJIWHQTCVWHZ-QFIPXVFZSA-N 453.583 3.687 0 50 JHAA Cc1c(CN2CC(=O)N(CC(C)C)C[C@H](OCc3cccc(F)c3)C2)c(=O)n(-c2ccccc2)n1C 14740410 HOJOVWIZTFOLAF-RUZDIDTESA-N 494.611 3.509 0 50 JHAA COc1cccc(CO[C@@H]2CN(CCc3ccccc3)C(=O)CN(C(=O)c3csc(C)n3)C2)c1 14744741 KUNRGKCJQDSMGK-HSZRJFAPSA-N 479.602 3.573 0 50 JHAA CN1CCC[C@@H]1CCNC(=O)[C@@H]1C[C@H](COc2ccc3c(c2)CCC3)CN(Cc2ccncc2)C1 14755594 HPRCPMXNCHJSFK-HUROMRQRSA-N 476.665 3.688 0 50 JHAA CCCCN(C)C(=O)[C@@H]1CCCN(c2cccc3c2C(=O)N(C[C@@H]2COc4ccccc4O2)C3=O)C1 14978148 KGIJAWCXTDWBMK-WOJBJXKFSA-N 491.588 3.598 0 50 JHAA O[C@H](COc1cccc2ccccc12)CN1CCN(C[C@@H](O)COc2cccc3ccccc23)CC1 22924215 LKWBMXGQWBQVQD-WMPKNSHKSA-N 486.612 3.790 0 50 JHAA in-vitro Cc1cc2c(cc1S(=O)(=O)N(C)C[C@@H]1O[C@H]3CCCC[C@H]3c3sccc31)NC(=O)CO2 33822055 HQURNMWTSKVGEO-LJHODMEESA-N 462.593 3.806 0 50 JHAA Cc1ccc([C@H]2Cn3cnc(C(=O)N4CCC(C(=O)NCc5ccccc5)CC4)c3CO2)cc1 169758910 WQCUTEKAOSONCT-XMMPIXPASA-N 458.562 3.632 0 50 JHAA COCCN1C(=O)c2ccccc2[C@H](C(=O)NC[C@H]2CCCN3CCCC[C@@H]23)C12CCCC2 170613716 ODHLAEZTVHTILR-FGCOXFRFSA-N 453.627 3.566 0 50 JHAA Cc1ccc(C(=O)COC(=O)c2ccc(N3C(=O)[C@@H]4[C@H]5C=C[C@@H]([C@@H]6C[C@H]56)[C@H]4C3=O)cc2)cc1C 239229124 USXADNRLFZSHMY-JKNIEJROSA-N 455.510 3.901 0 50 JHAA O=C1[C@@H]2[C@H](Cc3ccccc3)N[C@@]3(C(=O)Nc4ccccc43)[C@@H]2C(=O)N1c1ccc(Cl)cc1 245247251 SQQSONVXBXENPA-IMIIHFCZSA-N 457.917 3.508 0 50 JHAA CN(CC(=O)N1CCOCC1)CC(=O)N1N=C2/C(=C\c3cccs3)CCC[C@@H]2[C@H]1c1cccs1 253420932 MRDMDGFTLLWRDU-RIKJVURQSA-N 498.674 3.723 0 50 JHAA O=C(N[C@H](Cc1ccc(OC(F)(F)F)cc1)C(=O)O)c1cccc(OCc2cccnc2)c1 1875314938 BDDVZGKIEPUAGZ-HXUWFJFHSA-N 460.408 3.985 0 50 JHAA Cc1nnc(N(Cc2ccc(-n3cncn3)cc2)C2CC2)n1Cc1ccc(OCC(F)(F)F)nc1 1875333517 ZKOLBVYCWHKZLJ-UHFFFAOYSA-N 484.486 3.721 0 50 JHAA Cc1cc(S(=O)(=O)Nc2ccccc2C(=O)N[C@H]2CC[C@H](Oc3cnccn3)CC2)ccc1F 1875333800 MBMHGIODQLPROA-IYARVYRRSA-N 484.553 3.845 0 50 JHAA COc1ccc(NC(=O)c2cc(-c3cn(C)nn3)on2)cc1OCc1ccc2ccccc2n1 1875387752 VYOBKSGRVAIWOP-UHFFFAOYSA-N 456.462 3.858 0 50 JHAA COC(=O)C[C@](C)(NC(=O)Nc1nnc(-c2cccc(Br)c2)s1)c1ccccn1 2325823214 KGVRGGPVBFGAIA-IBGZPJMESA-N 476.356 3.963 0 50 JHAA O=C1CC[C@H](N2Cc3cc(NC(=O)Nc4cccc(-c5ccccc5)c4)ccc3C2=O)C(=O)N1 2325901745 WDZKSECRAVECNC-QFIPXVFZSA-N 454.486 3.759 0 50 JHAA CC(C)NS(=O)(=O)c1ccc(OCC(=O)Nc2ccc(Br)cc2F)c(Cl)c1 1075839 SKHYWXQSMKNCAX-UHFFFAOYSA-N 479.755 3.946 0 50 JHAA CCn1c2ccccc2c2nnc(SCC(=O)Nc3sc4c(c3C(N)=O)CCCC4)nc21 2746442 AQIPYENTTPLDTI-UHFFFAOYSA-N 466.592 3.769 0 50 JHAA COc1cc(-c2nc3sc4c(c3c(=O)[nH]2)CCCC4)cc(Br)c1OS(C)(=O)=O 2813595 FICGAZJHEICBSY-UHFFFAOYSA-N 485.381 3.640 0 50 JHAA COCCNC(=O)c1ccccc1NC(=O)c1ccc(C)c(S(=O)(=O)Nc2ccc(C)cc2)c1 2884242 KSJBGSSDMXCSBO-UHFFFAOYSA-N 481.574 3.733 0 50 JHAA C[C@H](OC(=O)CN1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C1=O)C(=O)c1ccccc1 8396839 JMWXJCZXCPRGLF-XQWMHTSASA-N 465.505 3.693 0 50 JHAA Cc1cccc(C(=O)N2CCC([C@]3(Cc4ccc(F)cc4)NC(=O)N([C@H]4CCOC4)C3=O)CC2)c1C 11783131 MLQVKPYRKOMSGQ-FIPFOOKPSA-N 493.579 3.617 0 50 JHAA COc1ccc([C@]2(CC(=O)N3CCC[C@@H](COc4ccccc4F)C3)CC(=O)N(C3CC3)C2=O)cc1 11881191 GYYFMXBIJOYIJU-GDJIYFAZSA-N 494.563 3.701 0 50 JHAA O=C(Nc1ccc(F)c(F)c1)[C@H]1CC12CCN(C(=O)CN1C[C@H](c3ccccc3)CC1=O)CC2 12212333 BWTSDKIMHBPRBO-UYAOXDASSA-N 467.516 3.548 0 50 JHAA O=C1C[C@@H](NC2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)C(=O)N1Cc1ccccc1 12376399 DSSHOGYJNLUBJJ-GOSISDBHSA-N 466.891 3.640 0 50 JHAA Cc1ccc(OCCN(C)C2CCN(c3ccc(C(=O)N4CCC[C@H](O)C4)cc3)CC2)cc1 14987967 UHLWPJZHHJRNPM-VWLOTQADSA-N 451.611 3.572 0 50 JHAA CC1=C(C(=O)Nc2ccccc2C)[C@H](c2cccs2)n2c(s/c(=C/c3ccc[nH]3)c2=O)=N1 20608449 RLYWPXUQGOBDOS-YMFQVDJJSA-N 460.584 3.572 0 50 JHAA CCOC(=O)CNc1ncc(CN2CCCOc3cccc(c3)CC[C@@H]3CCCCN3CC2)cn1 1857704990 NPUFWGYGKFWAEN-DEOSSOPVSA-N 481.641 3.523 0 50 JHAA CS(=O)(=O)c1ccc(CN2C[C@H]3NC(=O)CCc4ccc(O)c(c4)Oc4cccc(c4)[C@@H]3C2)cc1 1875242616 XVOKBILARBAOJS-BJKOFHAPSA-N 492.597 3.618 0 50 JHAA Cc1ccc(S(=O)(=O)N(C)C)cc1C(=O)Nc1ccc(F)c(-c2cn(CC3[C@@H]4CCC[C@@H]34)nn2)c1 1875338141 OLDUKRPSWFVACD-RTBURBONSA-N 497.596 3.941 0 50 JHAA O=C(NC[C@H](O)COc1ccc2c(c1)OCO2)Nc1nc2c(s1)C[C@@H](c1ccccc1)CC2 2325824727 NWEOKHDNSAXJKI-IRXDYDNUSA-N 467.547 3.706 0 50 JHAA CCc1c(-c2ccccc2)n(-c2cccc(C(F)(F)F)c2)c2nc3c(c(=O)n(C)c(=O)n3C)n12 720090 DFLUJPRLNKKGHG-UHFFFAOYSA-N 467.451 3.924 0 50 JHAA CCOc1ccc(N(CC(=O)NCc2cccnc2)S(=O)(=O)c2ccc(SC)cc2)cc1 839945 FYVDAAJRSZZAMK-UHFFFAOYSA-N 471.604 3.714 0 50 JHAA Cc1cccc(N(C(=O)Cn2nnnc2N)C2(C(=O)Nc3c(C)cccc3C)CCCCC2)c1 3618651 YGJBWQWYPKGIKQ-UHFFFAOYSA-N 461.570 3.555 0 50 JHAA COCCCN1C(=O)C[C@@](CC(=O)N2CC[C@@H](c3ccc(F)cc3)C2)(c2ccccc2Cl)C1=O 11788656 MRKKEFBMRYFDOA-BCHFMIIMSA-N 486.971 3.919 0 50 JHAA Cc1ccc(C(=O)N2CCC([C@]3(c4ccccn4)NC(=O)N(CCc4cccs4)C3=O)CC2)cc1 11913106 PJQHGVGIFTVNCD-HHHXNRCGSA-N 488.613 3.994 0 50 JHAA CN1C(=O)C[C@](CC(=O)N2CCC(Oc3cccnc3)CC2)(c2ccc(-c3ccccc3)cc2)C1=O 12162441 BTBOMXRAEFWJDI-LJAQVGFWSA-N 483.568 3.835 0 50 JHAA O=C(NCc1nccs1)c1nn(Cc2ccccc2)c2c1CN(C(=O)[C@H]1CC=CCC1)CC2 14532723 PHOJNOQBULKFRS-IBGZPJMESA-N 461.591 3.559 0 50 JHAA COCCCN1C(=O)N(Cc2ccccn2)C(=O)C12CCN(Cc1c(C)[nH]c3ccccc13)CC2 14540737 VURQWBDIEQTFBO-UHFFFAOYSA-N 475.593 3.707 0 50 JHAA COc1cccc(CO[C@H]2CN(Cc3cccc(F)c3F)CC(=O)N(Cc3ccccn3)C2)c1 14748679 IUPBLHWUCGJYAN-QHCPKHFHSA-N 467.516 3.798 0 50 JHAA Cc1nonc1[C@H]1CCCN1Cc1c(C(=O)N(C)CCc2ccccc2)nc2sccn12 19638742 YEUQRGBJCSATKP-GOSISDBHSA-N 450.568 3.739 0 50 JHAA Cc1ncc2c(c1CNC(=O)c1cncs1)CCN(C(=O)CCc1c[nH]c3ccccc13)C2 19958665 DBPYQPWSLIEPEI-UHFFFAOYSA-N 459.575 3.775 0 50 JHAA Cn1cnc2c(F)c(Nc3ccc(Br)cc3Cl)c(C(=O)NOCCO)cc21 31773258 CYOHGALHFOKKQC-UHFFFAOYSA-N 457.687 3.526 0 50 JHAA investigational CC(C)(C)OC(=O)N1CC[C@H](COc2nc(N3CCCC3)ccc2I)C1 39961332 NUJZKSAADNTCNA-AWEZNQCLSA-N 473.355 3.922 0 50 JHAA in-vitro Cc1ccc(C(=O)[C@H](C)OC(=O)c2ccccc2N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@@H]45)[C@H]3C2=O)cc1 239274596 AKTZJGDLEGAUFQ-FJVDXWGQSA-N 455.510 3.981 0 50 JHAA COc1ccc2[nH]c3c(c2c1)CCC[C@H]3NC(=O)Cn1ccc2c(NS(C)(=O)=O)cccc21 252495204 ONHSROFASGPOIV-OAQYLSRUSA-N 466.563 3.697 0 50 JHAA Cn1c2ccc(Br)cc2c2nnc(SCC(=O)Nc3ccc(C(=O)O)cc3)nc21 670417518 JRWDYGMZWYBBQT-UHFFFAOYSA-N 472.324 3.708 0 50 JHAA N[C@@H]1CCc2cc(C(=O)N3CCN(c4cccc(OCc5ccc(F)cc5)c4)CC3)ccc2NC1=O 2325860848 XEISLYPBTBUKDG-RUZDIDTESA-N 488.563 3.579 0 50 JHAA CCOc1ccc(N(CC(=O)Nc2ccc(OC)c(OC)c2)S(=O)(=O)c2ccccc2)cc1 653171 DJAVEZJGFYBIJS-UHFFFAOYSA-N 470.547 3.937 0 50 JHAA COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)NCCc3ccccc3)cc2)cc1OC 1111089 LUWQNCQDKBHUHP-UHFFFAOYSA-N 454.548 3.501 0 50 JHAA COc1cccc2cc(C(=O)C[C@@]3(O)C(=O)N(CCc4ccccc4)c4ccccc43)c(=O)oc12 1133513 QFLBTVVHOHGXNK-NDEPHWFRSA-N 469.493 3.852 0 50 JHAA CCN(CC)S(=O)(=O)c1cc(C(=O)Nc2ncn(Cc3ccccc3)n2)c(Cl)cc1Cl 2793908 QAORBARCZAVALI-UHFFFAOYSA-N 482.393 3.916 0 50 JHAA C[C@H](NS(=O)(=O)c1ccc(OCC(=O)Nc2ccc3c(c2)OCCO3)cc1)c1ccccc1 2843134 XDHCBCODJMORDE-KRWDZBQOSA-N 468.531 3.515 0 50 JHAA Cc1ccc(C(=O)Nc2ccc(NC(=O)c3ccccc3)cc2)cc1S(=O)(=O)N1CCOCC1 4174216 RTCPJMYCNSBNAI-UHFFFAOYSA-N 479.558 3.521 0 50 JHAA Cc1cc(N2CCOCC2)cc2[nH]c(-c3c(NC[C@@H](O)c4cccc(Cl)c4)cc[nH]c3=O)nc12 6718468 ZWVZORIKUNOTCS-OAQYLSRUSA-N 479.968 3.862 0 50 JHAA in-vivo COC(=O)c1ccc(NC(=O)C[C@@H]2C(=O)N(c3cccc(OC)c3)C(=O)N2Cc2cccs2)cc1 8591748 IRVPSTGEUKMFGI-OAQYLSRUSA-N 493.541 3.910 0 50 JHAA O=C(N[C@@H](Cc1ccccc1)C(=O)O)/C(=C\c1ccco1)NC(=O)c1ccc(Br)cc1 8687549 VXGWDNRUVQACDM-SSUIOBEFSA-N 483.318 3.625 0 50 JHAA COc1ccc(CN2CCC(O)(c3ccc4oc(C(=O)NC[C@H]5CCCO5)cc4c3)CC2)cc1OC 11782646 DWWZDVYBBVPDKL-JOCHJYFZSA-N 494.588 3.842 0 50 JHAA COCCN1C(=O)N[C@@](Cc2cccc(OC)c2)(C2CCN(C[C@H](C)c3ccccc3)CC2)C1=O 12038103 UWGPBFWTGNLDCT-KMRXNPHXSA-N 479.621 3.690 0 50 JHAA O=C(NCCn1ccnc1)c1cc(NCc2ccccc2)cc(S(=O)(=O)Nc2ccccc2)c1 14538761 KZJGWOOUEBEXDL-UHFFFAOYSA-N 475.574 3.726 0 50 JHAA O=C(CSc1ccccc1)N1CC(=O)N(Cc2ccccc2)C[C@@H](OCc2ccccn2)C1 14541844 PPNNGBPWBPADHH-HSZRJFAPSA-N 461.587 3.630 0 50 JHAA O=C1c2cccc(N3CCN(C/C(Cl)=C/c4ccccc4)CC3)c2C(=O)N1C[C@@H]1CCCO1 20599124 VYDVXFIOMWQYHP-LDETYFQJSA-N 465.981 3.864 0 50 JHAA O=C(NCCc1nnc2n1CCN(C/C(Cl)=C/c1ccccc1)CC2)c1ccc(F)cc1 20906001 GYPAECMZJVRARI-SILNSSARSA-N 453.949 3.528 0 50 JHAA Cc1c(/C=C2\C(=O)NN(c3ccc(Cl)c(Cl)c3)C2=O)c(=O)n2c([nH]c3ccccc32)c1C#N 135721480 GTUGOQDLSMZJTP-NTEUORMPSA-N 478.295 3.729 0 50 JHAA O=C(NCc1ccc(F)cc1F)C1CCN(C(=O)c2ncn3c2CO[C@H](c2ccc(F)cc2)C3)CC1 169758584 PDTGPEMFYCLIBF-QHCPKHFHSA-N 498.505 3.741 0 50 JHAA CC(=O)[C@@H]1[C@H](C(=O)c2ccccn2)[C@@]2(C(=O)Nc3ccccc32)[C@@H]2C=Cc3cc(F)ccc3N12 226838223 MNWPLQCHKQSOJI-VNAWGFGGSA-N 453.473 3.783 0 50 JHAA Cc1ccc([C@@H]2c3sc(=O)[nH]c3S[C@H]3[C@H]2[C@H]2C[C@H]3[C@@H]3C(=O)N([C@H](CC(C)C)C(=O)O)C(=O)[C@@H]23)cc1 238924321 RZEQDWUQVYCUPE-PEVIDRIHSA-N 512.653 3.717 0 50 JHAA CC1=C(C(=O)O[C@@H]2CCC[C@@H](C)C2)[C@H](c2cc3c(cc2Br)OCO3)NC(=O)N1 239425646 UXTDAXHFIINMMW-QAMHXRKUSA-N 451.317 3.928 0 50 JHAA Cc1cc(C(=O)N(C)[C@H](Cc2ccccc2)C2CCN(C(=O)Cc3ccsc3)CC2)n(C)n1 299768944 GZPJLAPESINVPE-HSZRJFAPSA-N 464.635 3.955 0 50 JHAA COc1ccc(F)c(C[C@]2(CCC(=O)N3CCN(C45CC6CC(CC(C6)C4)C5)CC3)CCC(=O)N2)c1 299786686 OMIKYCCKIBKYCL-GHBXSILGSA-N 497.655 3.919 0 50 JHAA Cn1ncc(Cl)c1C(=O)N1CCCC(=O)N2CCCC[C@@H]2CCc2cccc(c2)OCC1 1857697367 RPRASMSYXKPOTH-LJQANCHMSA-N 458.990 3.702 0 50 JHAA C[C@H]1Cn2nc(-c3nc(Cc4cccnc4)nn3C[C@H]3CCCCO3)cc2CN1C(=O)OC(C)(C)C 1875348694 ZIERYTGKZQTHJW-GHTZIAJQSA-N 493.612 3.836 0 50 JHAA C[C@H](OC(=O)c1ccc(-c2cncnc2)cc1F)C(=O)NC(=O)NC12CC3CC(CC(C3)C1)C2 1875352368 CXSBTZOKVGNPOL-NGVVTVSOSA-N 466.513 3.623 0 50 JHAA CC(=O)Nc1ccc(NC(=O)COc2ccc(S(=O)(=O)N[C@@H](C)c3ccccc3)cc2)cc1 1119342 WDHUZOZOSQZCAK-KRWDZBQOSA-N 467.547 3.702 0 50 JHAA CN(C)S(=O)(=O)c1cc(C(=O)Nc2ncn(Cc3cccc(Cl)c3)n2)c(Cl)cc1Cl 2792779 YWQCBGPRWNBRSH-UHFFFAOYSA-N 488.784 3.789 0 50 JHAA O=C(Cn1c(=O)sc2ccccc21)Oc1ccc(OC(=O)Cn2c(=O)sc3ccccc32)cc1 2865238 ASFBHXYQIGJPAV-UHFFFAOYSA-N 492.534 3.651 0 50 JHAA CCc1ccc(-n2c(=O)c3c4c(sc3n(CC(=O)N3CCC(C)CC3)c2=O)CCC4)cc1 8593338 JWJBFRWNKXZQES-UHFFFAOYSA-N 451.592 3.524 0 50 JHAA Cc1ccc(N2C[C@H](C(=O)Nc3nnc(SCC(=O)c4ccccc4)s3)CC2=O)cc1 8906583 PBUFAKYNUBKECV-MRXNPFEDSA-N 452.561 3.813 0 50 JHAA COc1cc(OC)c(CN2CCC3(CC[C@@H](CNC(=O)c4cccc(F)c4)O3)CC2)c(OC)c1 14883012 OJTMBCSBGVXUJX-FQEVSTJZSA-N 472.557 3.795 0 50 JHAA CC[C@H](C)C(=O)Nc1nc2c(s1)C(=O)C[C@@H](C(=O)N1CCN(c3nc4ccccc4s3)CC1)C2 15070985 WKFIWVLXWMROMZ-GJZGRUSLSA-N 497.646 3.831 0 50 JHAA C[C@@H](C(=O)NCCN1Cc2ccccc2O[C@H](c2ccsc2)C1)c1n[nH]c(=O)c2ccccc12 20149139 QFFILLQJYTYKPT-HXOBKFHXSA-N 474.586 3.840 0 50 JHAA COC(=O)c1c(OCCc2ccsc2)cc(=O)n2c1CCN(Cc1c(F)cccc1F)CC2 23128631 HLEZRHFWRWBEDA-UHFFFAOYSA-N 474.529 3.654 0 50 JHAA CCOc1ccc(CC(=O)N[C@H]2CCN(c3cc(-c4ccc(F)cc4)n[nH]3)C2)cc1OCC 169754088 UFNKUHUMPIBGIA-FQEVSTJZSA-N 452.530 3.951 0 50 JHAA Cc1ccc(C(=O)[C@H](C)OC(=O)c2ccccc2N2C(=O)[C@H]3[C@H]4C=C[C@H]([C@H]3C2=O)[C@@H]2C[C@@H]42)cc1 239274597 AKTZJGDLEGAUFQ-GJOWKPHHSA-N 455.510 3.981 0 50 JHAA O=C(Nc1ccc2c(c1)OCO2)[C@@H]1[C@@H]2C(=O)N(C3CCCCC3)C(=O)[C@H]2[C@H]2c3ccccc3C=CN12 245239976 JAJLXQUYCSIQMQ-VPBXCIAMSA-N 485.540 3.698 0 50 JHAA Cn1c(O)nc2ncc(-c3cccc(C(=O)N[C@@H]4CCCN(c5ccccc5Cl)C4=O)c3)cc21 475235722 POSNKVCPVSAWSP-LJQANCHMSA-N 475.936 3.920 0 50 JHAA CCN(CC)S(=O)(=O)c1ccc(N2CCCCC2)c(NC(=O)Cc2cc(OC)ccc2OC)c1 498692267 HPZKFSPUILKCIS-UHFFFAOYSA-N 489.638 3.906 0 50 JHAA O=C(N=c1[nH]nc(Cc2ccccc2F)s1)c1ccc(S(=O)(=O)c2ccccc2)s1 1857800406 AEBHBKFWJKXNKM-UHFFFAOYSA-N 459.549 3.837 0 50 JHAA O=C(CCC(=O)c1ccc(I)cc1)NC[C@](O)(c1ccccc1)C(F)(F)F 1875309361 LEQNDDKXTSXZTA-SFHVURJKSA-N 491.247 3.820 0 50 JHAA Cc1ccc(-n2cc(CN3[C@@H](C)CN(C(=O)c4cccc(NC(=O)N(C)C)c4)C[C@H]3C)nn2)cc1F 1875338227 QDJTULYEFPIWEI-KDURUIRLSA-N 493.587 3.543 0 50 JHAA COc1cc(NC(=O)c2cc(-c3ccccc3Cl)[nH]n2)ccc1S(=O)(=O)N1CCCC1 2325815447 XGXLTIOCKOGZBG-UHFFFAOYSA-N 460.943 3.776 0 50 JHAA O=C(COc1ccc(S(=O)(=O)NC2CCCCC2)cc1Cl)N1CCc2ccccc2C1 1065599 JLIIPVSHIWQHBX-UHFFFAOYSA-N 462.999 3.915 0 50 JHAA COc1ccc(Cl)cc1N1C[C@H](C(=O)Nc2ccc(I)cc2)CC1=O 1072253 IYPZXGSGMJBAFZ-LLVKDONJSA-N 470.694 3.945 0 50 JHAA COc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3ccccc3C)cc2)cc1OC 1112302 CYWZWQDTCRKENM-UHFFFAOYSA-N 462.549 3.614 0 50 JHAA CC(=O)Oc1ccc(N2C(=O)[C@H]3C4c5ccccc5C(C(C)=O)(c5ccccc54)[C@@H]3C2=O)cc1 4015826 CIZJDXHSLVSQHL-IOXNAGQWSA-N 451.478 3.752 0 50 JHAA biogenic COc1ccc(C[C@]2(CCC(=O)NCc3nc4cc(C(F)(F)F)ccc4n3C)CCC(=O)N2)cc1 11973136 YSQYSUQPZHOLLT-DEOSSOPVSA-N 488.510 3.889 0 50 JHAA COc1cc(-c2ccc(Cl)cn2)cc2c1OCCN(S(=O)(=O)c1cccc3nsnc13)C2 12035723 AQLGQDVKYHEMEH-UHFFFAOYSA-N 488.978 3.999 0 50 JHAA CCn1c(C(=O)OC)c(NC(=O)[C@H]2CCOC2)c2cc(N[C@@H](C)Cc3ccccc3OC)cnc21 14740844 WZKVNEAFRJPKPR-WMZOPIPTSA-N 480.565 3.870 0 50 JHAA CNC(=O)c1nn(Cc2ccccc2)c2c1C[C@H](NCc1ccc(OC(F)(F)F)cc1)CC2 14752959 MOZHVDNDUHJLNH-GOSISDBHSA-N 458.484 3.837 0 50 JHAA COc1ccc(/C=C/C(=O)NCc2nnc(SC[C@@H]3CCCO3)n2Cc2ccccc2)cc1 14960585 VNGZNMSGRGIJAS-FZNBYNMYSA-N 464.591 3.936 0 50 JHAA O=C(CCN1Cc2ccccc2O[C@H](c2ccccc2)C1)NCCc1nc2ccccc2c(=O)[nH]1 15007627 AGPBDIIJVXNSFJ-VWLOTQADSA-N 468.557 3.608 0 50 JHAA COCCNC(=O)[C@@H]1C[C@H](NCc2ccc(C(F)(F)F)cc2)CN1Cc1ccccc1Cl 32541636 OMHSHUGXBXUMMA-FPOVZHCZSA-N 469.935 3.854 0 50 JHAA Cc1cccc(CNC(=O)C2CCN(C(=O)c3ncn4c3CO[C@@H](c3ccccc3)C4)CC2)c1 169758543 OMMSUSXUINYFDK-XMMPIXPASA-N 458.562 3.632 0 50 JHAA COc1ccc(CN2C[C@@H](OCc3cccnc3)CN(C(=O)[C@H]3C[C@@H]3c3ccccc3)CC2=O)cc1 208370673 LZRDWIVDAZFTLT-PFBJBMPXSA-N 485.584 3.650 0 50 JHAA CC1=C[C@@H]2[C@@H]3C(=O)N(C[C@@H]4CCCO4)C(=O)[C@@H]3[C@H](C(=O)c3ccc(C)cc3)N2c2ccc(C)cc21 248146861 HXHIZMRTCSSCLD-APYQXVPZSA-N 470.569 3.941 0 50 JHAA C/C(Cl)=C\CON1C(=O)[C@H]2[C@@H](C1=O)[C@@H]1O[C@H]2[C@H]2[C@H]1[C@@]1(Cl)C[C@@]2(Cl)C(Cl)=C1Cl 257348805 IZOGVHQYSJNDAP-SVZDBJMMSA-N 473.567 3.737 0 50 JHAA C[C@]1(c2ccc3ccccc3c2)NC(=O)N(CC(=O)Nc2nc3ccccc3nc2N2CCCC2)C1=O 753019383 LFTDCXJAPBWCGX-MUUNZHRXSA-N 494.555 3.789 0 50 JHAA CCOC(=O)c1cc(Cl)cc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(F)cc3)CC2)c1 1875306298 ZVPGDHZFJQSGPC-UHFFFAOYSA-N 468.934 3.695 0 50 JHAA C[C@H](NC(=O)Nc1cccc(S(=O)(=O)N2CCCN(C)CC2)c1)c1ccc(Cl)c(F)c1 1875327330 VKOVYQXEJLITNP-HNNXBMFYSA-N 468.982 3.688 0 50 JHAA Cc1c(C(=O)Nc2cccc(C(=O)Nc3ccc(Cl)cn3)c2)nnn1-c1ccc2c(c1)OCCO2 1875351641 DCHGBZANJUKZHD-UHFFFAOYSA-N 490.907 3.900 0 50 JHAA O=C1c2ccccc2C(=O)N1CCOc1ccc(NC(=O)N2C[C@@H](CCO)c3ccccc32)cc1 1875352022 QISCFXSBFIKOKB-GOSISDBHSA-N 471.513 3.880 0 50 JHAA CCN1CCC[C@@H](n2cc([C@H](C)NC(=O)[C@H](C)Oc3ccc(-c4ccccc4)cc3)nn2)C1=O 1875360231 BYOGGLWOUGKBSE-AXHZCLLHSA-N 461.566 3.773 0 50 JHAA COc1ccc(NC(=O)[C@H]2CCCN2C(=O)[C@H](n2cc(CN3CCC(C)CC3)nn2)C(C)(C)C)cc1 1875362606 MLKFFMXIEQAFRV-RPWUZVMVSA-N 496.656 3.736 0 50 JHAA CCn1c(NC(=O)[C@@H](C)c2ccc(S(=O)(=O)N(C)C)cc2)nc2ccc(Br)cc21 2325827314 BROBLLDHQKMYDW-ZDUSSCGKSA-N 479.400 3.811 0 50 JHAA CC[C@@H](C)Oc1cccc(NC(=O)c2cc(S(=O)(=O)N(C)C)ccc2N2CCCCC2)n1 2325872375 UXOSASSHILHCIX-QGZVFWFLSA-N 460.600 3.752 0 50 JHAA Cc1cc(C)c(C)c(OCC(=O)Nc2ccc(S(=O)(=O)Nc3nc(C)cc(C)n3)cc2)c1 956494 LBLUTOJRCJFKCR-UHFFFAOYSA-N 454.552 3.837 0 50 JHAA O=S(=O)(N[C@H]1CCCC[C@@H]1NS(=O)(=O)c1ccc(Cl)cc1)c1ccc(Cl)cc1 1146216 RJMOLQXQAHVQER-ROUUACIJSA-N 463.408 3.561 0 50 JHAA O=C(COC(=O)CSCC(=O)Nc1cccc2ccccc12)Nc1ccc(Br)cn1 2859965 PJNMNSXWIPECJP-UHFFFAOYSA-N 488.363 3.851 0 50 JHAA COc1cccc(C(=O)Nc2cccc(C(=O)OCc3cc(=O)n4nc(C5CC5)sc4n3)c2)c1 8607280 PPGFKLNKBYBFMC-UHFFFAOYSA-N 476.514 3.646 0 50 JHAA CN(Cc1nc2ccccc2s1)C(=O)C[C@@]1(c2ccccc2)CC(=O)N(CCc2ccccn2)C1=O 12167223 HDHMMFCRNVIPHC-NDEPHWFRSA-N 498.608 3.979 0 50 JHAA Cc1ccc(C(=O)NCCc2nnc3n2CCN(Cc2nc(-c4ccccc4)cs2)CC3)cc1 12191116 HMANLJPKXIQDNM-UHFFFAOYSA-N 472.618 3.741 0 50 JHAA COc1ccc(-c2cc(C(=O)N(C)Cc3ccsc3)cc(-n3cnnn3)c2)c(OC)c1OC 14885125 AMGTXBPVVSRXSG-UHFFFAOYSA-N 465.535 3.689 0 50 JHAA COc1cc(CNC(=O)c2cc(-c3cc(C)cs3)cc(-n3cnnn3)c2)cc(OC)c1OC 14991061 JWVJLIAQALVBHN-UHFFFAOYSA-N 465.535 3.655 0 50 JHAA Cc1cnc(-n2ncc(C(=O)NC[C@H]3COCCO3)c2-c2cccs2)nc1-c1ccc(F)cc1 14997841 TZUWXHKRLDVKSQ-SFHVURJKSA-N 479.537 3.651 0 50 JHAA CCOC(=O)N1CCN(Cc2ccc3c(c2)CN(C(=O)c2ccc4ncccc4c2)CCO3)CC1 19743788 NZBIUANSSZLAEU-UHFFFAOYSA-N 474.561 3.544 0 50 JHAA C[C@H](CN1C(=O)[C@H]2[C@@H]3C=C[C@@H]([C@H]4[C@H]3[C@@H]3C(=O)N(C[C@H](C)c5ccccc5)C(=O)[C@@H]34)[C@H]2C1=O)c1ccccc1 239222060 UHIAVCPVPHJPQH-IAJABBGXSA-N 508.618 3.858 0 50 JHAA O=C(CCN1C(=O)[C@H]2[C@H]3C=C[C@@H]([C@H]4C[C@H]43)[C@H]2C1=O)OCC(=O)c1ccc(-c2ccccc2)cc1 239287427 CTNAAOQXKLYFPS-XOZDTIMBSA-N 455.510 3.523 0 50 JHAA NC(=O)[C@@H]1CCCN1CC(=O)N1N=C2/C(=C\c3cccs3)CCC[C@H]2[C@@H]1c1cccs1 253416366 LSHCALFDRNWEAL-KDEFTIRPSA-N 454.621 3.882 0 50 JHAA COC(=O)C1=C(C)N=C2S[C@@H]3C(=O)N(c4ccc(C)c(C)c4)C(=O)[C@@H]3N2[C@H]1c1ccc(OC)cc1 1857526050 CYTXLMNHOPQFAQ-BDTNDASRSA-N 491.569 3.529 0 50 JHAA C[C@H](c1ccccc1)N1C[C@H](C(=O)NS(=O)(=O)c2ccc(SC(F)(F)F)cc2)CC1=O 2325820014 XXVHOVMSYBVEPT-UKRRQHHQSA-N 472.510 3.713 0 50 JHAA CC(C)c1nc(C(=O)N[C@@H](Cc2cccc(Br)c2)C(=O)O)nn1-c1cccc(F)c1 2325877507 SKDBGJNLGGOPFB-KRWDZBQOSA-N 475.318 3.718 0 50 JHAA COC(=O)C1=CN(Cc2ccccc2)C=C(C(=O)OC)C1c1cc2c(cc1Br)OCO2 1117891 YKBHDDCYPAUZCA-UHFFFAOYSA-N 486.318 3.891 0 50 JHAA COc1ccc(-c2csc(NC(=S)NC(=O)c3cc(OC)c(OC)c(OC)c3)n2)cc1OC 2997721 AYBUBNGZQAEAJV-UHFFFAOYSA-N 489.575 3.980 0 50 JHAA CCOC(=O)C(CN1C(=O)c2ccccc2C1=O)(Oc1ccc(Cl)cc1Cl)C(=O)OCC 3179328 AVIXUKYHJIBSKZ-UHFFFAOYSA-N 480.300 3.533 0 50 JHAA CCN1CCN(C(=O)c2ccc3c(c2)N(Cc2ccccc2F)C(=O)c2ccccc2[S@@]3=O)CC1 8597542 VJLLSNBTRCVCLX-PGUFJCEWSA-N 491.588 3.931 0 50 JHAA O=C1c2cccc(N3CCN(C4Cc5ccccc5C4)CC3)c2C(=O)N1Cc1ccccc1F 11790621 ITBNQVJBYLUYKR-UHFFFAOYSA-N 455.533 3.911 0 50 JHAA O=C(CC[C@@]1(Cc2ccc3c(c2)OCO3)CCC(=O)N1)NCc1csc(Cc2ccccc2)n1 11813482 FZXKACCSYVAVDR-SANMLTNESA-N 477.586 3.751 0 50 JHAA COc1ccc(C(=O)N2CCC3(CCC(=O)N3Cc3ccccc3F)CC2)c(OC)c1OC 12155621 NVMMGHGBYYNQLJ-UHFFFAOYSA-N 456.514 3.649 0 50 JHAA COc1ccc(CCN2C(=O)N(CC(C)C)C(=O)C23CCN(Cc2nccs2)CC3)cc1 14744054 NOORAIGCNLSCJN-UHFFFAOYSA-N 456.612 3.649 0 50 JHAA COc1ccccc1-n1cc(CN2CC(=O)N(C3CCCCC3)C[C@@H](OCc3cccnc3)C2)cn1 14749257 FKGLCLFIIFXYBF-VWLOTQADSA-N 489.620 3.838 0 50 JHAA Cc1ncsc1CCn1nc(C(=O)NC2CC2)c2c1CCN(Cc1cccn1-c1cccnc1)C2 14753925 NQSBCQXNBXUATI-UHFFFAOYSA-N 487.633 3.527 0 50 JHAA CNC(=O)c1cn(CCC(C)C)cc(C(=O)N(C)Cc2csc(-c3cccs3)n2)c1=O 14879279 SQODGNLONJRBQH-UHFFFAOYSA-N 458.609 3.711 0 50 JHAA COC(=O)[C@@H]1C[C@H](NC(=O)c2cc3ccccc3cc2O)CN1Cc1cc(C)c(OC)cc1C 14885563 VIEAWSWSQCRNDS-GMAHTHKFSA-N 462.546 3.717 0 50 JHAA CC(C)n1cc(C(=O)N[C@H](C)c2ccco2)c(=O)c(C(=O)N2CCN(Cc3cccc(F)c3)CC2)c1 15068018 XEGSJRCBMYIKGF-LJQANCHMSA-N 494.567 3.610 0 50 JHAA CN(Cc1ccc(-n2cccn2)cc1)C(=O)[C@H]1CCC(=O)N(CCc2ccc(Cl)cc2)C1 15073415 OMWDKCZGLIIZPA-NRFANRHFSA-N 450.970 3.965 0 50 JHAA COc1ccc(S(=O)(=O)N(CC(=O)Nc2cccnc2)c2ccc(Cl)cc2)cc1OC 16227548 FDCKSLZTDHWCDT-UHFFFAOYSA-N 461.927 3.586 0 50 JHAA Cc1ccc(N(CC(=O)N2CCN(Cc3ccccc3)CC2)S(=O)(=O)c2ccccc2)cc1C 16312006 YFEJLGKHLJMSPX-UHFFFAOYSA-N 477.630 3.843 0 50 JHAA CCCC1=C(C(=O)OCC)[C@H](c2ccc(OCC(=O)N[C@H](C)c3ccccc3)c(OC)c2)NC(=O)N1 16382422 NHGAEQGPEYIVNK-NSYGIPOTSA-N 495.576 3.923 0 50 JHAA O=C(c1ccco1)N1CCN(C(=O)c2cnn3c2N[C@H](c2cccs2)C[C@H]3C(F)(F)F)CC1 18209979 XBNTYHSPJKEXML-YOEHRIQHSA-N 479.484 3.796 0 50 JHAA CCCN1CCC(N2C[C@H](NCc3ccc4c(c3)c3ccccc3n4CC)C[C@H]2C(=O)NC)CC1 23361690 BEIAEERCMXGLLH-DFHRPNOPSA-N 475.681 3.967 0 50 JHAA COC(=O)[C@@H]1C[C@H](NC(=O)c2ccccc2-c2ccccc2)CN1Cc1ccc(O)c(OC)c1 55053011 HRVFBYCZXHZURT-REWPJTCUSA-N 460.530 3.614 0 50 JHAA CCN(CC)C(=O)N1CCC(C(=O)Nc2ccccc2C(=O)N2CCN(c3ccccc3)CC2)CC1 59759560 PHNMVAPGTSCENH-UHFFFAOYSA-N 491.636 3.761 0 50 JHAA COc1cc(OC)c([C@@H]2[C@@H]3C(=O)N(c4ccccc4F)C(=O)[C@@H]3ON2c2ccccc2)cc1OC 226819719 DTPFVUPVGPACTP-RBZQAINGSA-N 478.476 3.903 0 50 JHAA 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JHAA COC(=O)c1c(S(=O)(=O)NCc2ccccc2Cl)sc2c1CCN(C(=O)/C=C/C(C)C)C2 12450169 HSGLISVIAXGAJH-CMDGGOBGSA-N 497.038 3.764 0 50 JHAA COC(=O)C1=C(C)N(CCc2ccccc2)C(=O)N[C@@H]1c1cc(Br)c(O)c(OC)c1 1125392 LNMBXXGEEOMUPE-LJQANCHMSA-N 475.339 3.919 0 50 JHAA CCN(CC)c1cccc(Oc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccc(Cl)cc2)c1 1127241 MAUCBRHKHYMDFW-UHFFFAOYSA-N 467.957 3.774 0 50 JHAA CCOC(=O)COc1ccc(Br)cc1/C=C1/NC(=O)N(Cc2ccccc2F)C1=O 1129811 GLUMYGLIQJRVHE-LICLKQGHSA-N 477.286 3.623 0 50 JHAA Cc1c(CN2CCC([C@]3(Cc4ccccc4Cl)NC(=O)N(CC4CC4)C3=O)CC2)cnn1C 12135663 LEWDXUMNJFYKFC-VWLOTQADSA-N 470.017 3.537 0 50 JHAA O=C(c1cc(F)ccc1F)N1CCC([C@@]2(c3cccnc3)NC(=O)N(Cc3ccsc3)C2=O)CC1 12246725 OCMOPENMCLGSPT-VWLOTQADSA-N 496.539 3.921 0 50 JHAA COc1cc(CN2CCN(S(=O)(=O)c3ccccc3)CC2)ccc1OCc1ccccc1 12363351 WNIWGGYAUAYHSC-UHFFFAOYSA-N 452.576 3.781 0 50 JHAA COC(=O)c1cc(CNC(=O)C2(c3ccc(Cl)cc3)CCC2)cc(NC(=O)Cn2cccn2)c1 14878664 UDPIHBCSCFHVFO-UHFFFAOYSA-N 480.952 3.700 0 50 JHAA Cc1ccc(OCc2c(C(=O)N3CCCCCCC3)c(=O)cc(C)n2CCN2CCOCC2)cc1 14990348 QFYGHHAIUQLQHC-UHFFFAOYSA-N 481.637 3.783 0 50 JHAA O=C(CSc1ccccc1)N1CCC2(CC1)C[C@@H]2C(=O)N1CCN(Cc2ccccc2)CC1 14996092 LDLPQCOWMMVLGT-XMMPIXPASA-N 463.647 3.752 0 50 JHAA CCN(CC)C(=O)[C@@H]1CCCN(C(=O)c2cnn(-c3ncc4c(n3)-c3ccccc3CCC4)c2C)C1 15008490 OAYHRYNJKXMPFC-JOCHJYFZSA-N 486.620 3.847 0 50 JHAA CCOc1ccc(N(CC(=O)Nc2ccccc2C(=O)O)S(=O)(=O)c2ccc(C)cc2)cc1 16691663 WGGZWGOAIUYJQK-UHFFFAOYSA-N 468.531 3.926 0 50 JHAA Cc1ccc([C@H]2NC(=O)N(CC(=O)Nc3ccc(Br)c(C)c3)C3=C2C(=O)OC3)cc1 169757994 VSDVFTGIIDOTGZ-HXUWFJFHSA-N 470.323 3.582 0 50 JHAA Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)CCS(=O)(=O)Cc3ccccc3)cc2)cc1 2873131 DBSZYKYRDHPRQJ-UHFFFAOYSA-N 472.588 3.739 0 50 JHAA CC1=C(C(=O)OCc2ccccc2)[C@H](c2cccs2)n2c(s/c(=C/c3ccc(C)o3)c2=O)=N1 2533153 SXDJWHVEDIJLJL-IMEWXKHHSA-N 476.579 3.942 0 50 JHAA CCc1ccc(N(CC(=O)NCCc2ccc(OC)cc2)S(=O)(=O)c2ccccc2)cc1 2817491 RTZMSXZXMBHOHM-UHFFFAOYSA-N 452.576 3.812 0 50 JHAA CCOc1cc2c(cc1CN1CCCNC(=O)CC[C@H](c3ccccc3)CCNC(=O)C1)CCC2 1875240748 HORQKFWUZJNRFX-QHCPKHFHSA-N 477.649 3.966 0 50 JHAA CO[C@H](Cc1ccccc1)C(=O)N1CCC[C@@H](n2cc(COc3ccc(Cl)cc3)nn2)C1 1875334029 VQKCQJZXUBOVHI-FYYLOGMGSA-N 454.958 3.932 0 50 JHAA Cc1noc(C)c1-c1ccc(S(=O)(=O)N2CCCCNC(=O)C[C@H]3CCCCN3CCC2)s1 2100534211 YGELYXLHIJMTAV-LJQANCHMSA-N 494.683 3.555 0 50 JHAA O=C(c1ccc2[nH]ccc2c1)N1CCc2c(c(C(=O)N3CCOCC3)nn2CCCc2ccccc2)C1 14743164 YMZKIROPEALITN-UHFFFAOYSA-N 497.599 3.668 0 50 JHAA Cc1c(-c2ccccc2)oc2c(C(=O)NC[C@H](O)COc3ccc4c(c3)CCC(=O)N4)cccc2c1=O 920467042 MCKKVKDHQDIUHA-FQEVSTJZSA-N 498.535 3.823 0 50 JHAA COC(=O)c1c(NC(=O)[C@@H](Cc2ccccc2)N2C(=O)c3ccccc3C2=O)sc2c1CCC2 956397 HYXYBVCSHXIAEC-LJQANCHMSA-N 474.538 3.869 0 50 JHAA Cc1ccc(OCC(=O)Nc2ccc(S(=O)(=O)Nc3ccccn3)cc2)c(Br)c1 958054 ISHGNETXHHRLQC-UHFFFAOYSA-N 476.352 3.971 0 50 JHAA COC(=O)c1ccc(C)c(NC(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccccc2)c1 1147431 OTTQBRIRTGNZPN-UHFFFAOYSA-N 456.495 3.755 0 50 JHAA COC(=O)C1=CN([C@H](CC(C)C)C(=O)OC)C=C(C(=O)OC)C1c1ccc(Br)cc1 1155924 XIDLJSJYTFBDQP-GOSISDBHSA-N 480.355 3.550 0 50 JHAA COc1ccc(CNC(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccc(Cl)cc2)cc1 1161718 KBKTWFGSMMBTFI-UHFFFAOYSA-N 458.967 3.856 0 50 JHAA NC(=O)c1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2-c2ccc(Cl)cc2)cc1 1474772 RBJMNMFFAJVXGD-UHFFFAOYSA-N 464.934 3.869 0 50 JHAA CCn1c(SCC(=O)Nc2ccc(N3CCOCC3)c(Cl)c2)nnc1-c1ccc(N)cc1 2207283 KUWKOIRRWUUORM-UHFFFAOYSA-N 473.002 3.768 0 50 JHAA CCOC(=O)c1ccc(NC(=O)COc2c(Br)cc(C=O)cc2OCC)cc1 2763286 OJEHRGRLJCTISC-UHFFFAOYSA-N 450.285 3.855 0 50 JHAA CCN(CC)CCn1c(NC(=O)C23C[C@@H]4C[C@H](C2)CC(n2cncn2)(C4)C3)nc2ccccc21 4391546 PTNYJYGVMSIWRI-ADXLDGDMSA-N 461.614 3.904 0 50 JHAA COc1ccc(OC[C@H](O)CN2CCC(CN3C(=O)c4cccc5cccc(c45)C3=O)CC2)cc1 8666913 JKMSYEBQUVJADV-OAQYLSRUSA-N 474.557 3.596 0 50 JHAA CC(C)Oc1ccc(CN2CCc3nnc([C@H](C)NC(=O)c4cc(F)ccc4F)n3CC2)cc1 11881499 IMKWFTSICWHIGR-KRWDZBQOSA-N 469.536 3.893 0 50 JHAA CCOC(=O)N1CCC(NC(=O)c2sc3ncnc(NCc4ccc5c(c4)OCO5)c3c2C)CC1 12098915 OUMSOEKSTRQDCK-UHFFFAOYSA-N 497.577 3.691 0 50 JHAA COC(=O)c1cc(CNC(=O)c2nc(C)c[nH]2)cc(NC(=O)/C=C/c2ccccc2Cl)c1 12242335 HDUPUTZECXLOSH-BQYQJAHWSA-N 452.898 3.740 0 50 JHAA COc1ccccc1-n1cc(CNC(=O)CC[C@@]2(Cc3ccc(SC)cc3)CCC(=O)N2)cn1 12331965 YNSXCTICIPMMLD-SANMLTNESA-N 478.618 3.891 0 50 JHAA COc1cccc(C[C@@H](C2CCN(C(=O)c3ccccc3C)CC2)N(C)C(=O)c2ccn(C)n2)c1 14881682 UEBMTECIVODSIK-SANMLTNESA-N 474.605 3.973 0 50 JHAA O=C1CC[C@@H](CN(Cc2ccncc2)C(=O)CC[C@]2(Cc3ccc4ccccc4c3)CCC(=O)N2)N1 14992093 LXCVTGVSCMAESK-SVEHJYQDSA-N 484.600 3.514 0 50 JHAA C=CC(=O)N[C@@H](NC(=S)Nc1ccccc1I)C(Cl)(Cl)Cl 19800797 FFXFGIKBIHBRNR-JTQLQIEISA-N 478.570 3.576 0 50 JHAA Cc1cc(C)c2c(=O)n(CC(=O)Nc3ccc(Br)cc3)c(=O)n(-c3ccccc3)c2n1 20353548 LXWYRTHGBKEFCR-UHFFFAOYSA-N 479.334 3.565 0 50 JHAA CCn1c(COc2ccccc2Cl)nnc1SCC(=O)N[C@@H]1COc2ccc(OC)cc21 35653340 YPKMVZXGUIBOAE-QGZVFWFLSA-N 474.970 3.881 0 50 JHAA CC[C@H](C)[C@@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)OC 43760849 OHZAXUMDYYYQQE-JJEOQYAHSA-N 465.550 3.709 0 50 JHAA CC(C)ON1C(=O)[C@@H]2[C@H]3O[C@H]([C@@H]4[C@@H]3[C@@]3(Cl)C(Cl)=C(Cl)[C@@]4(Cl)C3(Cl)Cl)[C@@H]2C1=O 216189310 ZNFJTRHVTMNMAF-QMCFIFSBSA-N 496.001 3.787 0 50 JHAA Cc1ccc(O[C@@H]2CCN(C(=O)c3ccc(C(=O)N4CC[C@@H](Oc5ccc(C)cn5)C4)cc3)C2)nc1 858079916 REUAGRIPCWNJPR-DNQXCXABSA-N 486.572 3.680 0 50 JHAA Cn1ncc2c(=O)n(CC(=O)N3N=C4/C(=C\c5ccccc5)CCC[C@@H]4[C@@H]3c3ccccc3)cnc21 916625924 SYAMGKQRSCEXQB-RPWRWAPGSA-N 478.556 3.953 0 50 JHAA O=C1CCc2cc(OC[C@@H](O)CNC(=O)N[C@@H](c3ccc(F)c(Cl)c3)C(F)(F)F)ccc2N1 1875326378 INQLZWIVKPBTCL-DJJJIMSYSA-N 489.853 3.706 0 50 JHAA COc1ccccc1OCC(=O)Nc1cccc(NC(=O)N[C@@H]2CCN(c3ccccn3)C2)c1 2325874188 CXWYVTLKWVNEHG-HXUWFJFHSA-N 461.522 3.508 0 50 JHAA CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1cc(Br)c(O)c(OC)c1 627023 VFGZXFZKAMCGOG-UHFFFAOYSA-N 454.317 3.524 0 50 JHAA Cc1ccc(S(=O)(=O)N[C@@H](CC(C)C)C(=O)Oc2ccc3c4c(c(=O)oc3c2)CCC4)cc1 627709 DFDYEYULIXRTID-QFIPXVFZSA-N 469.559 3.889 0 50 JHAA biogenic Cc1nn(C)c(C)c1CN(C)C(=O)c1cc2n(n1)[C@H](C(F)(F)F)C[C@@H](c1ccc3c(c1)OCO3)N2 884734 BIBYTGKUHJBNRO-JXFKEZNVSA-N 490.486 3.895 0 50 JHAA COc1ccc(C)cc1N(CC(=O)Nc1ccccc1C(=O)NC(C)C)S(=O)(=O)c1ccccc1 1137187 AXZIVUJSVHBGTJ-UHFFFAOYSA-N 495.601 3.976 0 50 JHAA CN(C)S(=O)(=O)c1ccc(C(=O)N(Cc2ccc3c(c2)OCO3)c2ccccc2F)cc1 2873812 PLAYMCKRCNKMAW-UHFFFAOYSA-N 456.495 3.652 0 50 JHAA COc1ccc(Cl)cc1N(CC(=O)NCCSCc1ccc(Cl)cc1)S(C)(=O)=O 2982980 YFUAJKATXBNOEC-UHFFFAOYSA-N 477.435 3.818 0 50 JHAA COc1cccc(N(CC(=O)NCCSCc2ccc(Cl)cc2Cl)S(C)(=O)=O)c1 2988244 GKKXSDNWJDHRSW-UHFFFAOYSA-N 477.435 3.818 0 50 JHAA CCn1nc(C)c(CN2CCC([C@H](Cc3ccccc3)N(C)C(=O)c3ccn(C)n3)CC2)c1C 11815408 OKGCJKOEENIQLK-SANMLTNESA-N 462.642 3.849 0 50 JHAA COc1ccc(CCNC(=O)CC[C@@]2(Cc3ccc(SC)cc3)CCC(=O)N2)cc1OC 12201450 OQFGOUGBOBARNU-VWLOTQADSA-N 456.608 3.756 0 50 JHAA COc1cccc(CN2C(=O)N(CCC(C)C)C3(CCN(Cc4ccc(CO)o4)CC3)C2=O)c1 14533308 SZTZHFHDHLWKHL-UHFFFAOYSA-N 469.582 3.626 0 50 JHAA CCCCN(CC)CCCNC(=O)c1ccc2c(c1)N(CC)C(=O)c1ccccc1S2(=O)=O 15944137 WCQBAPWZEBBZKD-UHFFFAOYSA-N 471.623 3.741 0 50 JHAA COc1cccc(CNc2nc(CN3CCN(C(C)=O)CC3)nc3ccc(Cl)cc23)c1OC 20449144 AUHISORANXKJCO-UHFFFAOYSA-N 469.973 3.577 0 50 JHAA COC(=O)c1cccc(NC(=O)N[C@@H]2CCN(c3ccnc(Nc4ccc(F)cc4)n3)C2)c1 45321943 LLVPDBRSUHNJQQ-LJQANCHMSA-N 450.474 3.546 0 50 JHAA Cc1ccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@H]5[C@H]6C=C[C@@H]([C@H]7C[C@H]76)[C@H]5C4=O)cc3)CC2=O)cc1 239038480 DGSYRDIHAYXHAQ-RGNHMLESSA-N 482.536 3.511 0 50 JHAA O=C(C1=CCCCC1)N1CCC([C@]2(Cc3ccc(F)cc3)NC(=O)N(C[C@@H]3CCCO3)C2=O)CC1 299785684 LGPPSEASOYYPQP-HOFKKMOUSA-N 483.584 3.577 0 50 JHAA COc1cccc2c1OC[C@H](NC(=O)C(=O)Nc1ccc(N(C)C3CCCCC3)c(F)c1)C2 728409563 IEEQWZBYSJPCPF-GOSISDBHSA-N 455.530 3.662 0 50 JHAA Cc1cc(N(C)Cc2ccc([S@@](C)=O)cc2)ncc1S(=O)(=O)NCc1nc(C(C)(C)C)co1 1875350553 RRCDMSMMZQXOMV-JGCGQSQUSA-N 490.651 3.528 0 50 JHAA CCOc1ccc(-n2nc3ccc(NC(=S)NC(=O)c4ccc(OC)c(OC)c4)cc3n2)cc1 881491 USLDTNFPIRBNJC-UHFFFAOYSA-N 477.546 3.963 0 50 JHAA Cc1cc(=O)oc2cc(OC(=O)[C@@H](Cc3ccccc3)N3C(=O)c4ccccc4C3=O)ccc12 952700 RNNMXEMNIWIWQN-JOCHJYFZSA-N 453.450 3.914 0 50 JHAA biogenic Cc1ccc(N2C[C@@H](C(=O)Nc3ccc(S(=O)(=O)NC4CCCCC4)cc3)CC2=O)cc1 1058576 QOAZCHSLMWAULY-SFHVURJKSA-N 455.580 3.598 0 50 JHAA COc1ccc(Oc2ccc(S(=O)(=O)N3CCCCC3)cc2S(=O)(=O)N2CCCCC2)cc1 1164517 HSEBOEVHMWZIFI-UHFFFAOYSA-N 494.635 3.837 0 50 JHAA CCOc1ccc(S(=O)(=O)N(CC(=O)NCCc2ccccc2)c2ccc(C)cc2)cc1 2905583 QUCLFDNSWXFCRF-UHFFFAOYSA-N 452.576 3.948 0 50 JHAA Cc1ccccc1[C@]1(CC(=O)N2CCC[C@H](C(=O)c3cccnc3)C2)CC(=O)N(C2CCCC2)C1=O 11788315 KTKSZDGIHMLNOE-ZTOMLWHTSA-N 487.600 3.841 0 50 JHAA O=C([C@@H]1CC12CCN(C(=O)C13CC4CC(CC(C4)C1)C3)CC2)N1CCN(c2ccccn2)CC1 12003667 XBJGKHSUHVHYBG-BSQOICDSSA-N 462.638 3.575 0 50 JHAA CCC(=O)N[C@@H]1c2ccccc2C2(CCN(Cc3ccc(OC)cc3OC)CC2)[C@H]1OCCOC 12163147 YYGFCYFGQZTHFU-SXOMAYOGSA-N 482.621 3.850 0 50 JHAA CN(Cc1ccc(F)cc1)C(=O)C[C@]1(c2ccccc2)CC(=O)N(Cc2ccc3c(c2)OCO3)C1=O 12201275 ZPIAMQZHCPIIHA-MUUNZHRXSA-N 488.515 3.800 0 50 JHAA CS(=O)(=O)Nc1cc(CNCc2cccc(C(F)(F)F)c2)cc(C(=O)N2CCCCC2)c1 12279198 UAOWFMDAKZHMGA-UHFFFAOYSA-N 469.529 3.993 0 50 JHAA COc1cc([C@@H]2CC(=O)Nc3c2c(=O)nc2sccn32)ccc1OCc1ccccc1F 12419584 MSKVHYJDKCKZJF-HNNXBMFYSA-N 451.479 3.957 0 50 JHAA Cc1ccc(CN2CCN(c3cccc4c3C(=O)N(C[C@H]3COc5ccccc5O3)C4=O)CC2)cc1 12454797 BKDAMAFYNWDHSG-QFIPXVFZSA-N 483.568 3.753 0 50 JHAA O=C(CC1CCCCC1)N1CCc2c(c(C(=O)N3CCOCC3)nn2CCCc2ccccc2)C1 14534963 OYRPSRVBQGVXIP-UHFFFAOYSA-N 478.637 3.843 0 50 JHAA CCOC(=O)N1CCC(N[C@H]2CCc3c(sc4ncn(CCc5ccccc5F)c(=O)c34)C2)CC1 15001927 HLLAPVDPYOQQGG-IBGZPJMESA-N 498.624 3.908 0 50 JHAA COc1ccc(CN2CCN(c3cccc4c3C(=O)N(CCc3ccccc3F)C4=O)CC2)cc1O 15004249 BCRCIURSGRDMPR-UHFFFAOYSA-N 489.547 3.701 0 50 JHAA CCOc1ccccc1/C=c1/sc2n(c1=O)[C@@H](c1cccs1)C(C(=O)OCC(C)C)=C(C)N=2 16700434 ZSNUZNXBTNNIRI-IMEWXKHHSA-N 482.627 3.895 0 50 JHAA COC(=O)COc1ccc([C@H]2C3=C(CN(C(C)=O)C3=O)Nc3cccc4c3c2cn4C(C)C)cc1 263585689 LJEWETJWJZMAJJ-XMMPIXPASA-N 473.529 3.974 0 50 JHAA biogenic CN1CCC[C@H](c2nnc3sc(-c4cc(I)ccc4Cl)nn23)C1 823771417 FCFPTBMAYQPOEY-VIFPVBQESA-N 459.744 3.920 0 50 JHAA NC(=O)c1cc2c(nc1O)CCC[C@@H]2NC(=O)c1cc(-c2ccc3c(c2)OCCO3)nc2ccccc12 875711920 FQZIPSVRJLRJKF-NRFANRHFSA-N 496.523 3.680 0 50 JHAA Cc1cc(N2CCC(NC(=O)C3(c4ccc(Br)cc4)CCOCC3)CC2)nc(C)n1 1875332080 BZAMMOHJIZYEMD-UHFFFAOYSA-N 473.415 3.689 0 50 JHAA Cc1nc(C)c(CC(=O)N2CCCc3cc4c(cc3CCc3cc(ccc3O)CC2)OCO4)c(O)n1 2356162428 JYFYYOLNGHWOPI-UHFFFAOYSA-N 489.572 3.579 0 50 JHAA CCN1CCN(C(=O)Nc2ccc(Cc3ccc(NC(=O)N4CCN(CC)CC4)cc3)cc2)CC1 908330 IIIUUNWSGPXZME-UHFFFAOYSA-N 478.641 3.616 0 50 JHAA Cc1ccc(N2C[C@H](C(=O)Nc3ccc(S(=O)(=O)N(C)Cc4ccccc4)cc3)CC2=O)cc1 2865380 LDNWCBUILDOMKW-OAQYLSRUSA-N 477.586 3.807 0 50 JHAA CCc1nnc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)/C=C/c3ccc(F)cc3)cc2)s1 6088682 SYSMVOANBVDZNG-LFYBBSHMSA-N 491.595 3.567 0 50 JHAA in-vitro O=C1c2cccc3cccc(c23)C(=O)N1CCN1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1 20029317 JUWVXEXWGSCKCK-UHFFFAOYSA-N 499.592 3.596 0 50 JHAA C[C@H](NC(=O)c1ccc(Cl)c(S(=O)(=O)NC[C@H]2COc3ccccc3O2)c1)c1ccccc1 43191022 BANJRRMLIGHKQM-LPHOPBHVSA-N 486.977 3.949 0 50 JHAA COc1ccc([C@@H](C)NC(=O)[C@@H]2CCCN(c3nccn4nc5c(c34)CCCC5)C2)cc1OC 263617241 MVWFUCOIXSOKCA-IEBWSBKVSA-N 463.582 3.719 0 50 JHAA CCCNC(=O)c1cccc(CNC(=O)[C@H]2CCCN2C(=O)c2ccc3ccccc3c2O)c1 436616811 GOIAMIGAPHQCQW-HSZRJFAPSA-N 459.546 3.606 0 50 JHAA CCn1nc(C)c(C(=O)N2C[C@@H]3CC[C@H](NC(=O)c4cccc5ncccc45)[C@H]3C2)c1Cl 1875326331 PXPPQTHWBOXLBB-QSFXBCCZSA-N 451.958 3.694 0 50 JHAA COc1ccccc1OCC(=O)Nc1cccc(NC(=O)N[C@@H](c2ccccc2)c2nc[nH]n2)c1 2325853922 HVWCDCGHYUPRNA-QHCPKHFHSA-N 472.505 3.742 0 50 JHAA CC1=C(C(=O)OCc2ccccc2)[C@@]2(C(=O)Nc3ccccc32)C(C(=O)OCc2ccccc2)=C(N)O1 850167 LQBKGGNTVOJZMO-GDLZYMKVSA-N 496.519 3.838 0 50 JHAA CCCCOC(=O)c1ccc(NC(=S)NC(=O)c2nn(CC)cc2Br)cc1 2726899 JRJYICHYBYIAQG-UHFFFAOYSA-N 453.362 3.749 0 50 JHAA O=C(Nc1ccn(Cc2c(F)cccc2Cl)n1)[C@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1 2802499 PRTSKGQIIRMYDP-HNNXBMFYSA-N 494.951 3.902 0 50 JHAA Cc1ccc(Sc2c(C)nn(C(=O)c3cccc(S(=O)(=O)N4CCOCC4)c3)c2C)cc1 2854621 MSQHQLRHIBZTGO-UHFFFAOYSA-N 471.604 3.669 0 50 JHAA COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)NCCSCc3ccco3)cc2)cc1 2880194 LCWMVELGOSUVIP-UHFFFAOYSA-N 460.577 3.777 0 50 JHAA Cc1ccc(S(=O)(=O)c2ccc(Cl)cc2)cc1S(=O)(=O)Nc1ccc(C(=O)O)cc1 6065374 OOROSBNBMMTPEK-UHFFFAOYSA-N 465.936 3.980 0 50 JHAA COc1ccc([C@@H]2NC(=O)N[C@@](O)(C(F)(F)F)[C@@H]2C(=O)c2ccc(Br)cc2)cc1 9183613 MEYUZTHDFLEREK-MPGHIAIKSA-N 473.245 3.562 0 50 JHAA CN(C[C@@H]1Cc2ccccc2O1)C(=O)C[C@@]1(c2ccc(-c3ccccc3)cc2)CC(=O)N(C)C1=O 12054026 CJSSOVZONAJQSQ-OUTSHDOLSA-N 468.553 3.832 0 50 JHAA C[C@H]1CCc2c(sc(NC(=O)CSc3nnc(COc4ccc(F)cc4)n3C)c2C(N)=O)C1 13845876 LSOLPPMZASYCDU-LBPRGKRZSA-N 489.598 3.549 0 50 JHAA COCCCN1C(=O)N(Cc2ccc(OC)cc2)C(=O)C12CCN(Cc1cc(OC)ccc1F)CC2 14533136 NUBIDOLPHKEDPW-UHFFFAOYSA-N 499.583 3.678 0 50 JHAA CCn1c(C(=O)OC)c(NC(=O)[C@@H]2CCOC2)c2cc(NCc3cnn(-c4ccccc4)c3)cnc21 14536456 PRKOLOIWFLUCHP-GOSISDBHSA-N 488.548 3.616 0 50 JHAA Cc1c(C(=O)NCCN2CCC(c3ccccc3)CC2)sc2ncnc(N[C@H]3CCOC3)c12 14951325 CESFABCQTVAAPP-FQEVSTJZSA-N 465.623 3.810 0 50 JHAA O=C([C@@H]1C[C@H]1c1ccccc1)N1CCOc2ccc(CN3CCN(c4ccccn4)CC3)cc2C1 14957959 BZCRCELALMGJFT-IZZNHLLZSA-N 468.601 3.929 0 50 JHAA CCOC(=O)c1c(NC(=S)N2CCN(C(=O)[C@H]3CCCO3)CC2)sc(C)c1-c1ccccc1 16361212 OCHMSCJJTCWGRL-GOSISDBHSA-N 487.647 3.920 0 50 JHAA Cc1ccc(S(=O)(=O)N2CCN(C[C@@H](O)COc3ccc4ccccc4c3Cl)CC2)cc1 19910867 JQWNFUXFPHPPQV-HXUWFJFHSA-N 475.010 3.548 0 50 JHAA COc1ccc(NC(=S)N(Cc2c(C)nn(C)c2C)[C@H]2CC(=O)N(c3cccc(C)c3)C2=O)cc1 20601939 ITICYHSOKSBPTR-QHCPKHFHSA-N 491.617 3.885 0 50 JHAA CCOC(=O)c1cnc(O)c([C@H](CC(=O)NCCc2ccc(F)cc2)c2ccc(OC)cc2)c1O 253496521 KKHXZXPSMVVZTP-HXUWFJFHSA-N 482.508 3.698 0 50 JHAA CCOC(=O)c1cc(N2CC[C@@H](NC(=O)CC3C4CC5CC(C4)CC3C5)[C@H](C)C2)nc(C)n1 1875338093 NMEQYGQGDDZYJQ-YWMZTNDYSA-N 454.615 3.755 0 50 JHAA C[C@H](NC(=O)C1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1)c1ccccc1 1093664 FGMWHPROCYQJDB-HNNXBMFYSA-N 451.386 3.727 0 50 JHAA COc1ccc(OC)c(N(CC(=O)Nc2ccc(F)cc2F)S(=O)(=O)c2ccccc2)c1 1137562 JPXGNXQXPWEOEJ-UHFFFAOYSA-N 462.474 3.816 0 50 JHAA CC(C)[C@H]1N(C(=O)CSc2ccc3ccccc3n2)CCN1S(=O)(=O)c1ccccc1 1430322 UNZANYYGHHGAEK-QHCPKHFHSA-N 455.605 3.842 0 50 JHAA CCOC(=O)[C@]1(C)C=C(Nc2ccc(I)cc2)C(=O)N1c1ccccc1 1827047 YHFGFOGLYLSTRS-FQEVSTJZSA-N 462.287 3.956 0 50 JHAA COc1ccc(NC(=O)CSc2nnc(CC(=O)Nc3cccc(C(F)(F)F)c3)n2C)cc1 2867044 LMTNMMWZSLUWCD-UHFFFAOYSA-N 479.484 3.755 0 50 JHAA COc1ccc(N(CC(=O)NCCSCc2ccc(Cl)cc2)S(C)(=O)=O)cc1Cl 2979706 XDTVUBBOGMRLBD-UHFFFAOYSA-N 477.435 3.818 0 50 JHAA Cc1cn2c(=O)cc(COC(=O)c3ccc(NC(=O)[C@@H](C)Oc4ccccc4)cc3)nc2s1 8607142 DKFGDDIGWJLNRC-MRXNPFEDSA-N 463.515 3.827 0 50 JHAA COc1cc(NC(=O)c2cc(NCc3ccc(F)cc3)cc(S(=O)(=O)N(C)C)c2)cc(OC)c1 14540165 QLIYGCLGDIPNAX-UHFFFAOYSA-N 487.553 3.958 0 50 JHAA CCN1C(=O)N(Cc2cccc(OC)c2)C(=O)C12CCN(Cc1c(C)nc3sccn13)CC2 14744612 SZGYOEHMRRWOML-UHFFFAOYSA-N 467.595 3.532 0 50 JHAA COc1cc(=O)n2c(c1C(=O)N(C)Cc1ccsc1)CCN(Cc1ccc(F)cc1F)CC2 14887482 FSYWYCIAPWKMQG-UHFFFAOYSA-N 473.545 3.527 0 50 JHAA CO[C@H](C(=O)NCc1c(C)ncc2c1CCN(C(=O)c1cc(CC(C)C)on1)C2)c1ccccc1 14979706 GPJPIXIVMMRWDI-VWLOTQADSA-N 476.577 3.779 0 50 JHAA C[C@@H](c1nccs1)N1C(=O)c2cccc(N3CCC[C@@H](C(=O)NC4CCCC4)C3)c2C1=O 15002340 LZJRGLMGEOTSRG-JKSUJKDBSA-N 452.580 3.776 0 50 JHAA COc1ccc(NC(=O)c2cc(NC(=O)[C@H]3CCCC[C@@H]3C(=O)O)ccc2N2CCOCC2)cc1 15919242 AFVCZROIJVFCGB-SFTDATJTSA-N 481.549 3.614 0 50 JHAA COc1cccc([C@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C/c4c[nH]c5ccccc45)c(=O)n32)c1 16226216 WOSFTTUVLJNXNC-JGTYQCAFSA-N 487.581 3.677 0 50 JHAA COc1ccc(CN[C@H]2C[C@@H](C(=O)NCCc3ccc4c(c3)OCO4)N(C(C)C)C2)c2ccccc12 20455385 NALLILJYBUZMEP-DHLKQENFSA-N 489.616 3.877 0 50 JHAA COCCN1CCN([C@H]2CCc3c(sc4ncn(Cc5cc6ccccc6s5)c(=O)c34)C2)CC1 23339721 NVGYWHBRLPLXOP-IBGZPJMESA-N 494.686 3.842 0 50 JHAA COc1cccc(CN[C@H]2C[C@@H](C(=O)NCc3cccnc3)N(Cc3ccc(Cl)cc3)C2)c1 32541064 BZTJZOWHBCYHCI-ZCYQVOJMSA-N 464.997 3.793 0 50 JHAA O=C(O)[C@@H]1CN(C(=O)OCC2c3ccccc3-c3ccccc32)CCN1C(=O)c1ccccc1 35287464 PZRJUJTZSFMKML-DEOSSOPVSA-N 456.498 3.847 0 50 JHAA in-vitro O=C1[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@@H]34)[C@H]2C(=O)N1CN(C(=O)C(F)(F)F)c1cccc(C(F)(F)F)c1 239174303 PSVROQUSGWSVJL-OSLXHZNNSA-N 458.358 3.611 0 50 JHAA O=C(Nc1ccc(Cl)cn1)[C@H]1CCCN(C(=O)c2ccccc2SCC(=O)N2CCCC2)C1 487472023 KFQVMKWOVDFQIT-KRWDZBQOSA-N 487.025 3.940 0 50 JHAA O=C(c1cc(=O)n(-c2ccccc2)[nH]1)N1CCCOc2cccc(c2)CC[C@@H]2CCCCN2CC1 1857707410 REVBABZZBCTPIV-QHCPKHFHSA-N 474.605 3.878 0 50 JHAA Cc1cc(F)cc(C(=O)N2CCN(C(=O)c3ccc(C4(O)COC4)cc3)C[C@@H]3CCCC[C@H]32)c1 2325871665 UNLMDQVQKLOPQJ-GBXCKJPGSA-N 466.553 3.509 0 50 JHAA O=C(CSc1oc(-c2ccccc2)nc1S(=O)(=O)c1ccccc1)NC[C@H]1CCCO1 1063657 ZBDDGLQJTTWTRE-QGZVFWFLSA-N 458.561 3.562 0 50 JHAA C[C@@H]1CCc2c(sc3nc(SCC(=O)NC[C@H]4CCCO4)n(-c4ccccc4)c(=O)c23)C1 1098153 KPMIWBQHNYXJKC-NVXWUHKLSA-N 469.632 3.959 0 50 JHAA COC(=O)CN1C(=O)S/C(=C/c2cn(CC(=O)Nc3ccc(C)cc3)c3ccccc23)C1=O 1116008 CUSGOGYSTVTEEK-RGVLZGJSSA-N 463.515 3.798 0 50 JHAA C[C@@]12C(=O)N(c3ccc(C(=O)N4CCOCC4)cc3)C(=O)[C@H]1C1c3ccccc3C2c2ccccc21 1116295 YLAKBHGGDMACQV-YANQQZHQSA-N 478.548 3.946 0 50 JHAA O=C(Nc1ccc(I)cc1)[C@H]1CCCN1S(=O)(=O)c1ccc(Cl)cc1 1173717 GKDYJIIXOBKUHQ-MRXNPFEDSA-N 490.750 3.736 0 50 JHAA COc1ccc(N(CC(=O)Nc2cccc(C(C)=O)c2)S(=O)(=O)c2ccc(F)cc2)cc1 2853285 XYSFZWRAHHYQFM-UHFFFAOYSA-N 456.495 3.871 0 50 JHAA CCN1CCN(C(=O)c2ccc(N3CCC(N4CCOc5ccc(Cl)cc5C4)CC3)cc2)CC1 11782788 YGXZAEFGDBVTIK-UHFFFAOYSA-N 483.056 3.981 0 50 JHAA Cc1ccccc1[C@@]1(CC(=O)N(C)CC[C@H](C)N2CCCC2)CC(=O)N(Cc2ccccc2)C1=O 11815259 BADYAYTYDMECOY-MUAVYFROSA-N 475.633 3.915 0 50 JHAA CCC[C@]1(C2CCN(C(=O)c3sccc3Cl)CC2)NC(=O)N(C[C@@H]2CCCO2)C1=O 12099961 OOTASTQLDXZUPT-YCRPNKLZSA-N 453.992 3.523 0 50 JHAA Cc1ccccc1Cc1c(C(=O)NCCCn2ccnc2)c(=O)cc(C)n1Cc1ccccn1 12246612 HYZOJNXYBUGNLG-UHFFFAOYSA-N 455.562 3.516 0 50 JHAA COc1cc(CN(C(=O)c2ccco2)[C@H]2CCCCNC2=O)ccc1OCCc1ccccn1 12246954 FVXRVHYYUYOWCA-NRFANRHFSA-N 463.534 3.616 0 50 JHAA CN(Cc1ccc(-n2cccn2)cc1)C(=O)C[C@@]1(c2ccccc2)CC(=O)N(Cc2cccnc2)C1=O 12455750 YXPUBGCYJXZZLE-LJAQVGFWSA-N 493.567 3.513 0 50 JHAA COCCCNC(=O)c1nn(C)c2c1CN(C(=O)c1cc(-c3ccc(C)cc3)nc3ccccc13)CC2 14745591 DRCCSFAYLVPVID-UHFFFAOYSA-N 497.599 3.909 0 50 JHAA COc1cccc(C(=O)COC(=O)[C@@H](C)N2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)c1 18098023 XPMIZQLTCDRIFE-HSXQVLTLSA-N 495.531 3.702 0 50 JHAA Sc1nnc(COc2ccc3cc(Br)ccc3c2)n1CCCN1CCOCC1 20028567 HLLPCAURYATUPA-UHFFFAOYSA-N 463.401 3.784 0 50 JHAA CCOc1ccccc1N1C(=O)[C@@H]2[C@@H](ON(c3ccccc3)[C@H]2c2ccc(C(=O)OC)cc2)C1=O 137796523 PHYDEOSRZXMINB-KMDXXIMOSA-N 472.497 3.923 0 50 JHAA Cc1cc(Cl)ccc1O[C@H](C)C(=O)N[C@H]1CC[C@@H](n2cc(C(=O)N3CCCC3)nn2)CC1 244673815 HWAUZIMESKLMRK-QRQLOZEOSA-N 459.978 3.543 0 50 JHAA Cc1ccc(Cl)c(C(=O)N2C[C@H]3[C@@H](NC(=O)c4nn(C)c5ccc(F)cc45)CC[C@H]3C2)c1 1875326787 JQGQDTFERQPLKR-QMIHWGKISA-N 454.933 3.955 0 50 JHAA O=C(CC12CC3CC(CC(C3)C1)C2)NCC(=O)N1CCC[C@H](C(=O)Nc2ccc(Cl)cn2)C1 1875332828 NIHTTXCYSABCEO-HXWOXPGZSA-N 473.017 3.635 0 50 JHAA O=C(Cc1ccnc(O)c1Br)NCCCc1cn(C[C@H]2CCC=CCCC2)nn1 1875337756 FEKUAIMTVFAMCU-INIZCTEOSA-N 462.392 3.569 0 50 JHAA CC(C)(C)OC(=O)NC[C@@H]1CCCC[C@@H]1NC(=O)N1CCC(NC(=O)NC2CCCCC2)CC1 1875342034 UQHIDDVBCFHTHI-RXVVDRJESA-N 479.666 3.876 0 50 JHAA O=C(N[C@H]1CCCc2ccoc21)[C@@H]1CCCCN1S(=O)(=O)c1ccc(Br)s1 1875345112 SFZCAIWXCPWBES-KBPBESRZSA-N 473.414 3.841 0 50 JHAA CCOc1cc([C@@H]2NC(=S)NC(C)=C2C(=O)Nc2ccccc2)cc(Br)c1O 1135105 UUPJXPTZRWMOST-KRWDZBQOSA-N 462.369 3.985 0 50 JHAA CCOC(=O)COc1ccc(Br)cc1/C=C1/NC(=O)N(Cc2ccc(F)cc2)C1=O 1160888 ZULFTCWCPLAFRV-LICLKQGHSA-N 477.286 3.623 0 50 JHAA CCc1ccc(-c2cc(C(F)(F)F)n3ncc(C(=O)Nc4cn(CC)nc4C(N)=O)c3n2)s1 2794069 RALPOSLKHJYPBR-UHFFFAOYSA-N 477.472 3.607 0 50 JHAA CS(=O)(=O)N1CCC(C(=O)Nc2nn(Cc3ccc(Cl)c(Cl)c3)cc2Cl)CC1 2805024 DEWDVNWGCRGCQX-UHFFFAOYSA-N 465.790 3.502 0 50 JHAA COc1ccc([C@@H]2C[C@@H](C(F)(F)F)n3nc(C(=O)N4CCC5(CC4)OCCO5)cc3N2)cc1OC 2887948 QTRKZRBRYMOKAS-KXBFYZLASA-N 496.486 3.540 0 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0 50 JHAA O=C(Nc1ccc(Cl)cc1)c1cc(Br)ccc1OCC(=O)N1CCOCC1 1095607 QQFYAOSBGJQBDA-UHFFFAOYSA-N 453.720 3.592 0 50 JHAA COCC(=O)Nc1cc(C(=O)NCCc2ccccc2Cl)c2c(c1)nc(-c1ccncc1)n2C 11789730 KRCRASLMASSREC-UHFFFAOYSA-N 477.952 3.846 0 50 JHAA CC[C@]1(C2CCN(C(=O)c3cc(C)cc(C)c3)CC2)NC(=O)N(CCc2scnc2C)C1=O 11995156 GALYHNKXOUXSAE-RUZDIDTESA-N 468.623 3.864 0 50 JHAA O=C1CC[C@@H](CCNCc2cc3c(cc2Cl)OCO3)N1CC1(N2CCOCC2)CCCCCC1 12281476 QAGKRIMOOYBZJC-NRFANRHFSA-N 492.060 3.965 0 50 JHAA Cc1ccc(OC[C@@H]2CCCN(C(=O)Cn3cc(NC(=O)CCOc4ccccc4)cn3)C2)cc1 12328831 BQLFTHTXCDWRMS-JOCHJYFZSA-N 476.577 3.917 0 50 JHAA CCOC(=O)c1csc(CCN[C@H]2CCc3c(sc4ncn(Cc5ccccc5)c(=O)c34)C2)n1 12509556 CGRPKWRVMOQFFH-KRWDZBQOSA-N 494.642 3.829 0 50 JHAA COc1ccc(CCn2nc(C(=O)NC3CC3)c3c2CCN(C(=O)c2c[nH]c4ccccc24)C3)cc1 14541863 ALIZRSTXRMJNRU-UHFFFAOYSA-N 483.572 3.706 0 50 JHAA CC(=O)N1CCc2cc(NC(=O)[C@H]3Cc4ccccc4CN3S(=O)(=O)c3ccc(C)cc3)ccc21 492527059 KPKCLGFXTPTQMH-AREMUKBSSA-N 489.597 3.658 0 50 JHAA O=C1c2ccccc2CN1C[C@H]1CC[C@H](C(=O)N2CCC(c3nnc4ccccn34)CC2)CC1 1775942477 QVIKICMGGMJXRP-XUTJKUGGSA-N 457.578 3.898 0 50 JHAA COc1ccc2cc1Oc1cc(ccc1O)CCC(=O)N[C@@H]1CN(C(=O)c3cncc(Cl)c3)C[C@@H]21 1875240177 KSEDAOYOTZFEEG-VQTJNVASSA-N 493.947 3.912 0 50 JHAA COc1cccc(C[C@H](NC(=O)OC(C)(C)C)C(=O)NC[C@H](CO)c2ccc(Cl)cc2)c1 1875318574 UOVROQNVLYYBNV-NQIIRXRSSA-N 462.974 3.677 0 50 JHAA Cc1cc(I)ccc1NC(=S)NC(=O)c1c(Br)c(C)nn1C 650037 MPHDNQDCQPHWMA-UHFFFAOYSA-N 493.168 3.531 0 50 JHAA Cc1cc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)c3ccc(Br)cc3)cc2)no1 2233031 XSAGGZMPAAAXIV-UHFFFAOYSA-N 495.380 3.673 0 50 JHAA O=C(Cn1c(=O)sc2ccccc21)Oc1cccc(OC(=O)Cn2c(=O)sc3ccccc32)c1 2874857 FPRLXLBJWQOOFY-UHFFFAOYSA-N 492.534 3.651 0 50 JHAA CCNc1nc(NCC)n2nc(S[C@H](C)C(=O)c3ccc(Br)cc3)nc2n1 4528828 TZJLLMZBFJQFJW-SNVBAGLBSA-N 450.366 3.509 0 50 JHAA CC(C)c1cnc2c(c1SCC(=O)Nc1ccccc1C(F)(F)F)c(=O)n(C)c(=O)n2C 8611741 LWYAQTMHKRSQQX-UHFFFAOYSA-N 466.485 3.505 0 50 JHAA COc1cc(-c2nc(C)cnc2C)cc2c1OCCN(C(=O)[C@H](C)c1n[nH]c(=O)c3ccccc13)C2 12047798 ODMSEUYBQCMGEX-MRXNPFEDSA-N 485.544 3.530 0 50 JHAA O=C(NCCN1CCOCC1)c1ccc(N2CCC(NCc3cccc(C(F)(F)F)c3)CC2)cc1 12152186 RVPPYJNJLXRDDN-UHFFFAOYSA-N 490.570 3.526 0 50 JHAA CC(C)Cn1nc(C(=O)N2CCOCC2)c2c1CC[C@H](N(C)Cc1nc3ccccc3s1)C2 14539585 YOUVRGDWRXRIJQ-SFHVURJKSA-N 467.639 3.611 0 50 JHAA O=C(c1cccc(F)c1)N1CCC([C@@]2(c3cccnc3)NC(=O)N(CCc3cccs3)C2=O)CC1 15008064 CHAZXAJNQLRZTR-SANMLTNESA-N 492.576 3.824 0 50 JHAA O=C(CSc1nc2sc3c(c2c(=O)[nH]1)CCCC3)Nc1ccc(Br)cn1 20479489 IIRWYKLUKABGHF-UHFFFAOYSA-N 451.371 3.752 0 50 JHAA CCOC(=O)c1ccc(N2C(=O)C[C@H](N3CCC(Nc4ccc(Cl)cc4)CC3)C2=O)cc1 100189020 DXQLJVWDBKADBC-NRFANRHFSA-N 455.942 3.725 0 50 JHAA CCOc1ccccc1[C@@H]1NC(=O)N(CC(=O)Nc2cccc(C(F)(F)F)c2)C2=C1C(=O)OC2 169758099 XFDHKCIYYNLGKK-FQEVSTJZSA-N 475.423 3.620 0 50 JHAA CCOC(=O)c1cnc(O)c([C@H](CC(=O)NCc2ccc(F)cc2)c2ccc(OC)cc2)c1O 253496569 PVMUFTSOQKBPPG-LJQANCHMSA-N 468.481 3.656 0 50 JHAA CCN1CCN(C(=O)c2ccc(N3CCC(N[C@H]4CCCN(Cc5ccccc5)C4)CC3)cc2)CC1 299776184 LFDITWRZOSJPGW-NDEPHWFRSA-N 489.708 3.687 0 50 JHAA COCC(C)(C)C(=O)N1CCC2(CC1)Cc1cccc(c1)Oc1cccc(c1)CCNC2=O 952861964 JOFGRTZIWCIUHD-UHFFFAOYSA-N 450.579 3.975 0 50 JHAA O=C1[C@H]2Nc3nc(N4CCC(Cc5ccccc5)CC4)nc(O)c3[C@@H]2C(=O)N1c1cccc(Cl)c1 1740818269 SNCMJYFRUOPDBH-FPOVZHCZSA-N 489.963 3.746 0 50 JHAA CCNC(=O)c1ccc(C)c(NC(=O)NCC[C@H]2CN(c3ncnc4n[nH]cc34)c3ccccc32)c1 1875288015 JTCPQXQLMIWOIV-SFHVURJKSA-N 484.564 3.858 0 50 JHAA C[C@@H](CNC(=O)N=c1nc([C@@H]2CCCN(C(=O)OC(C)(C)C)C2)[nH]n1C)Oc1ccccc1Cl 1875323416 HRBOUDKYHDEKNL-JKSUJKDBSA-N 493.008 3.594 0 50 JHAA NC(=O)[C@@H](CC(=O)N[C@@H](CO)c1ccc(Br)cc1)c1ccc(Cl)cc1Cl 2325850352 VPJGGXQQCAOILQ-HOCLYGCPSA-N 460.155 3.565 0 50 JHAA CCN(CC)S(=O)(=O)c1ccc(NC(=O)COc2ccc(Br)cc2C)cc1 675014 JEIDOUOULJZDFA-UHFFFAOYSA-N 455.374 3.806 0 50 JHAA CCn1c(CNC(=O)c2ccc(C)cc2)nnc1SCC(=O)Nc1cccc(SC)c1 687359 MUNFZGFUWXPHIV-UHFFFAOYSA-N 455.609 3.989 0 50 JHAA CS(=O)(=O)N(CC(=O)Nc1ccccc1C(=O)NCc1ccco1)c1cc(Cl)ccc1Cl 1142027 SXQTYQKJZPBBGA-UHFFFAOYSA-N 496.372 3.921 0 50 JHAA COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(OC)cc2OC)c2ccc(C)cc2)cc1 1148411 NFJUNATULGJFNA-UHFFFAOYSA-N 470.547 3.855 0 50 JHAA C[C@@H]1CCc2c(sc(NC(=O)[C@@H]3CC=CC[C@@H]3C(=O)O)c2C(=O)NCc2cccnc2)C1 6298954 IEVMCWZJCFFHPB-OIISXLGYSA-N 453.564 3.803 0 50 JHAA CC1=C(C(=O)Nc2ccccc2C)[C@H](c2ccc(C)o2)n2c(s/c(=C/c3ccoc3)c2=O)=N1 8455116 SVYNFKRJJYUPTO-PZDOZLBDSA-N 459.527 3.677 0 50 JHAA CCOC(=O)[C@@H]1CCCN(C(=O)c2cc3nc(-c4ccc5c(c4)OCO5)cc(C(F)(F)F)n3n2)C1 8672156 SHQBGJPFDOHPBK-CQSZACIVSA-N 490.438 3.559 0 50 JHAA O=C(CN(Cc1ccc(F)cc1)S(=O)(=O)c1ccccc1)N1CCN(c2ccc(F)cc2)CC1 8715884 WLFQPGKFNJTCLX-UHFFFAOYSA-N 485.556 3.505 0 50 JHAA CCN(CC)CCN(C)C(=O)c1cnn(-c2nccc(-c3cc(OC)ccc3OC)n2)c1C1CC1 12100406 PGTAJOHMJDLYIW-UHFFFAOYSA-N 478.597 3.638 0 50 JHAA CC(C)C[C@@H](NC(=O)c1ccco1)c1nnc2n1CCN(Cc1ccc3ncccc3c1)CC2 12247868 FXDKJOPHHCKALJ-JOCHJYFZSA-N 458.566 3.995 0 50 JHAA COCCCN1C(=O)N(Cc2ccc(OC)cc2)C(=O)C12CCN(Cc1sccc1C)CC2 14731631 ZDDHAAUKBWJDBG-UHFFFAOYSA-N 471.623 3.901 0 50 JHAA CCc1ccc(CNc2cc(C(=O)NCC(=O)OC)cc(S(=O)(=O)Nc3ccccc3)c2)cc1 14745572 SHGJIKCDWHGCAK-UHFFFAOYSA-N 481.574 3.565 0 50 JHAA COCCCN1C(=O)N(Cc2ccccn2)C(=O)C12CCN(C/C(Cl)=C/c1ccccc1)CC2 14745729 KVFXSFIELJQNRW-PYCFMQQDSA-N 483.012 3.997 0 50 JHAA COC[C@@H]1CCCCN1C(=O)C[C@]1(c2ccc(-c3ccccc3)cc2)CC(=O)N(C2CC2)C1=O 14887719 LTANQYLWQYVOBB-RBJSKKJNSA-N 460.574 3.930 0 50 JHAA COc1ccccc1N1CCN(C(=O)CN(C2CCCCC2)S(=O)(=O)c2ccc(F)cc2)CC1 15224583 LQTWZGFCIGBWBD-UHFFFAOYSA-N 489.613 3.507 0 50 JHAA CCCc1ccc(OCCNC(=O)C2CCN(S(=O)(=O)c3ccc(CC)cc3)CC2)cc1 16400953 RHMRILXSYNAUSD-UHFFFAOYSA-N 458.624 3.797 0 50 JHAA O=C(c1cccs1)N1CCC(C(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)CC1 16625305 SOGIKZIVSWAOOY-UHFFFAOYSA-N 451.514 3.968 0 50 JHAA CS(=O)(=O)N(CC(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1)c1ccccc1F 19812687 FJCYHWBWHAIGKX-UHFFFAOYSA-N 481.593 3.526 0 50 JHAA O=C(O)CN1Cc2ccccc2C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C1=O 33369293 RPAHAHMAXJASPS-DEOSSOPVSA-N 456.498 3.563 0 50 JHAA in-vitro Cc1nc(N2CCCC2)cc(N2CCN(C(=O)c3c(-c4ccccc4Cl)noc3C)CC2)n1 67612322 XYKIKBOTASNISY-UHFFFAOYSA-N 466.973 3.964 0 50 JHAA O=C(CCN1C(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@H]2C1=O)Nc1ccc(Cl)cc1C(=O)c1ccccc1 100627074 ODHWIINRWVDZGA-WWLNLUSPSA-N 450.922 3.931 0 50 JHAA O=C(OCC(=O)N1N=C(c2ccc(Cl)cc2)C[C@H]1c1ccco1)c1n[nH]c(=O)c2ccccc12 138087499 LDRRJUPRQOZPBZ-IBGZPJMESA-N 476.876 3.704 0 50 JHAA CCOc1ccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@@H]5CC[C@H](C)C[C@H]5C4=O)cc3)CC2=O)cc1 239173975 PALNRDLUJQCCEN-ZERDBPEESA-N 490.556 3.969 0 50 JHAA COc1cc([C@@H]2CC(c3c(O)oc(C)cc3=O)=Nc3c(C(=O)Nc4ccccc4)cnn32)ccc1O 252537448 LERMQBMNBZKQFK-IBGZPJMESA-N 486.484 3.931 0 50 JHAA Cc1ccc(C)c(N2CCN(C(=O)C[C@@]3(c4ccccc4)CC(=O)N(Cc4ccncc4)C3=O)CC2)c1 299756320 GNQYEVJIJHEEEI-PMERELPUSA-N 496.611 3.634 0 50 JHAA C[C@@H](c1nc(-c2cccc(C(F)(F)F)c2)no1)N1CCN(C(=O)c2ccnc(-n3ccnc3)c2)CC1 918603285 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0 50 JHAA CN(C(=O)c1ccsc1)[C@@H](Cc1ccccc1F)C1CCN(C(=O)c2cnsn2)CC1 11881619 WGLXNVWXLZGXTD-FQEVSTJZSA-N 458.584 3.974 0 50 JHAA COc1ccc([C@@]2(CC(=O)N3CCC(Oc4ccc(Cl)cc4)CC3)CC(=O)N(C3CC3)C2=O)cc1 12056454 YOJXEWRLATVHCO-HHHXNRCGSA-N 496.991 3.968 0 50 JHAA Cn1c(C2CCC2)nc2cc(C(=O)NCCc3cn4ccccc4n3)cc(NC(=O)[C@H]3CCCO3)c21 12240569 DXHRPTXIXPCRDK-JOCHJYFZSA-N 486.576 3.579 0 50 JHAA CCn1c(-c2ccccc2F)nc2cc(C(=O)N3CCCN(C(C)=O)CC3)cc(NC(C)=O)c21 12453637 JPMKWFNWTYVGDM-UHFFFAOYSA-N 465.529 3.515 0 50 JHAA O=C(Cc1ccc2c(c1)OCO2)N1CCc2c(cc(-c3ccccc3F)c(=O)n2Cc2ccncc2)C1 14755455 SPLYQCBEIRNFJK-UHFFFAOYSA-N 497.526 3.954 0 50 JHAA Cc1nc(C(=O)NC[C@H]2CCC3(CCN(C[C@@H](C)Cc4ccc5c(c4)OCO5)CC3)O2)cs1 14881940 ZROVEYVMCXRIAY-FXAWDEMLSA-N 471.623 3.802 0 50 JHAA CC(C)CC[C@@]1(C2CCN(C(=O)Cc3ccsc3)CC2)NC(=O)N(Cc2ccccn2)C1=O 15007583 NKGSQQOJGQKOAS-VWLOTQADSA-N 468.623 3.851 0 50 JHAA COc1ccc(CCNC(=O)[C@H]2CCCN(S(=O)(=O)c3cc(Cl)ccc3Cl)C2)cc1 16475505 KBEAGFXSRBWGGL-INIZCTEOSA-N 471.406 3.762 0 50 JHAA COc1cc(=O)n2c(c1C(=O)N(C)Cc1nccs1)CCN(Cc1cccc3ccccc13)CC2 19742682 HRNMZIGSZOINBP-UHFFFAOYSA-N 488.613 3.797 0 50 JHAA O=C1[C@H]2[C@@H]3C=C[C@@H]([C@@H]4C(=O)N(c5ccc(Cl)cc5)C(=O)[C@H]34)[C@H]2C(=O)N1c1ccc(Cl)cc1 239338809 LGSCZYAJYQFHDG-XETNVZRVSA-N 467.308 3.721 0 50 JHAA CC(C)(C)[C@@H](C(=O)N1CCC[C@@H]1C(=O)Nc1nccs1)n1cc(-c2cnccc2Cl)nn1 1875354984 WJTILWBVTWXWAT-IAGOWNOFSA-N 473.990 3.667 0 50 JHAA COc1ccc(CCNC(=O)CN(c2ccc(OC)cc2)S(=O)(=O)c2ccc(C)cc2)cc1 2979619 XICRZEKVTALMPJ-UHFFFAOYSA-N 468.575 3.566 0 50 JHAA O=C(CN1C(=O)c2ccccc2C1=O)Nc1nc2n(n1)[C@@H](c1ccc(F)cc1)C[C@@H](c1ccccc1)N2 3017729 UOBWISJYFUMQMG-FCHUYYIVSA-N 496.502 3.798 0 50 JHAA NC(=O)c1c(NC(=S)N[C@@H](NC(=O)c2ccco2)C(Cl)(Cl)Cl)sc2c1CCCC2 4177674 OFYSIQXWZVPAIF-OAHLLOKOSA-N 495.841 3.732 0 50 JHAA CCCCC(=O)N[C@@](Nc1sc(C)c(CC)c1C(=O)OC)(C(=O)OCC)C(F)(F)F 8445330 TWVYFELXQPCVIW-GOSISDBHSA-N 452.495 3.946 0 50 JHAA Cc1ccc(N2CCN(C(=O)[C@H]3CCCN(c4ncnc5c4nc4n5CCCCC4)C3)CC2)c(C)c1 9153379 YUPLFUAWQXAZBP-QFIPXVFZSA-N 487.652 3.735 0 50 JHAA O=C(c1cnsn1)N1CCOc2ccc(CN3CCC(OCc4ccccc4)CC3)cc2C1 12125152 QADSVBZYZHXARP-UHFFFAOYSA-N 464.591 3.754 0 50 JHAA COc1cccc(C[C@H](C2CCN(C(=O)[C@H]3CCCN(C)C3)CC2)N(C)Cc2ccccn2)c1 12247044 WXUHSADRCYAFFF-RPLLCQBOSA-N 464.654 3.714 0 50 JHAA CN(C(=O)c1cccs1)[C@@H](Cc1ccccc1F)C1CCN(C(=O)CN2CCCC2)CC1 12470707 OXBGTHYVKAXVRM-QFIPXVFZSA-N 457.615 3.905 0 50 JHAA Cc1cc(C)n(-c2ccc(N3CCN(S(=O)(=O)c4ccc(Oc5ccccc5)cc4)CC3)nn2)n1 13009475 LTVNTFOLLWHTLE-UHFFFAOYSA-N 490.589 3.582 0 50 JHAA CCOC(=O)c1nn(Cc2ccc(OC)cc2)c2c1CN(C(=O)c1ccc3[nH]ccc3c1)CC2 14533151 RLEJSQZMKDAZRR-UHFFFAOYSA-N 458.518 3.797 0 50 JHAA CCN(CC)CCN(C)C(=O)c1cnn(-c2ncc3c(n2)-c2ccc(OC)cc2CC3)c1C1CC1 15070206 XBGWSHIENVSLHH-UHFFFAOYSA-N 474.609 3.728 0 50 JHAA COc1ccc(CN(C(=O)c2cc(Cl)c(OC)c(Cl)c2)[C@@H]2CCS(=O)(=O)C2)cc1 16346005 HZYKYMKAARMWOA-OAHLLOKOSA-N 458.363 3.840 0 50 JHAA CCOC(=O)CCN(C(=S)Nc1ccc(Cl)cc1)[C@H]1CC(=O)N(c2ccccc2)C1=O 100648934 JVCFOILJUMDLFB-SFHVURJKSA-N 459.955 3.624 0 50 JHAA CC(C)[C@@H](OC(=O)CNC(=O)c1cccc(Br)c1)C(=O)Nc1cccc2ncccc12 877692549 IENFZVDDLCVXOL-OAQYLSRUSA-N 484.350 3.934 0 50 JHAA C[C@]1(c2ccc3ccccc3c2)NC(=O)N(CC(=O)N2CCC([C@@H]3C(=O)Nc4ccccc43)CC2)C1=O 1326628520 GFRNOXOHUIWBLB-ABYGYWHVSA-N 496.567 3.581 0 50 JHAA C[C@]1(c2ccc3ccccc3c2)NC(=O)N(CC(=O)N2CCC([C@H]3C(=O)Nc4ccccc43)CC2)C1=O 1326628530 GFRNOXOHUIWBLB-VAVYLYDRSA-N 496.567 3.581 0 50 JHAA Cc1cnn(C2CCN(C(=O)C(=O)N[C@@H](c3cc(Cl)ccc3Cl)[C@@H]3CCOC3)CC2)c1 2325820238 IYXSENQIHYOCRR-FOIQADDNSA-N 465.381 3.556 0 50 JHAA O=C(c1ccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc1)N1CCN(c2ccc(F)cc2)CC1 942901 GBWKPBVCWUTSFE-UHFFFAOYSA-N 490.554 3.890 0 50 JHAA O=C(CN(Cc1ccc(Br)cc1)S(=O)(=O)c1ccccc1)NC1CCCC1 1104018 RHTNVDBQBUMILI-UHFFFAOYSA-N 451.386 3.699 0 50 JHAA CC[C@H](C)NC(=O)c1ccccc1NC(=O)CN(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O 1119231 DDQXYPXGADVTER-ZDUSSCGKSA-N 472.394 3.926 0 50 JHAA COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3ccccc3Br)C2)cc1C 2886174 YFQMSEMJKOSDRI-OAHLLOKOSA-N 467.385 3.806 0 50 JHAA COc1ccc(/C=C2\SC(=O)N(CCCC(=O)Nc3ccc(C(=O)O)cc3)C2=O)cc1OC 12139909 FLSFZJVHHXLCAU-UYRXBGFRSA-N 470.503 3.857 0 50 JHAA Cc1csc(CN2C(=O)c3cccc(N4CCC[C@H](C(=O)N5CCC[C@@H](C)C5)C4)c3C2=O)n1 12151654 CPOWLVUFAQJCGX-AEFFLSMTSA-N 466.607 3.723 0 50 JHAA COc1ccc(/C=C(\NC(=O)c2ccc(C)cc2)C(=O)OCN2C(=O)c3ccccc3C2=O)cc1 12655900 MRQYBSKYJOKECC-HAHDFKILSA-N 470.481 3.571 0 50 JHAA O=C(CCN1Cc2ccccc2O[C@@H](c2ccccc2)C1)NCCCn1nnc2ccccc21 14888735 UDIDCKRJYFBIJZ-AREMUKBSSA-N 455.562 3.964 0 50 JHAA CC[C@@H](C)NC(=O)c1cn(C2CCCC2)cc(C(=O)N2CCN(C/C=C/c3ccccc3)CC2)c1=O 14989344 AGRCEXGSDUTCFW-RUCTVCJSSA-N 490.648 3.963 0 50 JHAA Cc1cnc(SCCN2CCOCC2)nc1[C@H]1CCCN(C(=O)c2ccc3cc[nH]c3c2)C1 19741411 VSVQDBFUULKHNE-NRFANRHFSA-N 465.623 3.710 0 50 JHAA Cc1ccc(C(=O)COC(=O)[C@H](CCCCN2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)N2C(=O)[C@@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)cc1C 239203407 SIGCCNLIDDQUSM-FYWJZYEGSA-N 588.701 3.630 0 50 JHAA CSCC[C@@H](NC(=O)CC[C@@H]1N=C(O)N(c2ccccc2)C1=O)c1nc2ccccc2[nH]1 252479735 BLYGUSPBRCQDGS-MOPGFXCFSA-N 451.552 3.583 0 50 JHAA Nc1nnc(N2CCCCC2)n1C(=O)c1cc(-c2ccccc2)nc2c1cnn2Cc1ccco1 253426141 BHBDWFFENFTVBW-UHFFFAOYSA-N 468.521 3.592 0 50 JHAA CC(=O)N[C@H](C)c1ccc(S(=O)(=O)Nc2ccc(-c3csc(N4CCOCC4)n3)cc2)s1 918399987 WRXLKGIHDWIRCR-CQSZACIVSA-N 492.648 3.706 0 50 JHAA O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@H](CO)c1cccc(C(F)(F)F)c1)c1cccs1 1875334428 NSIVTRBPPMCZDT-RBUKOAKNSA-N 462.493 3.958 0 50 JHAA CO[C@@H]1C[C@]2(c3nc(-c4cccc(CN5CCOCC5)c4)nn3-c3ccnc(C(F)(F)F)c3)C[C@H]12 1875348542 UWKSOGJYVFTEAB-YOSAUDMPSA-N 485.510 3.857 0 50 JHAA Cc1[nH]nc2c(C(=O)N3CCC4(CCC[C@H]4NC(=O)c4ccc5n[nH]cc5c4)CC3)cccc12 1875359135 VTJCNRBYQGPDIV-JOCHJYFZSA-N 456.550 3.953 0 50 JHAA Cc1cccc(NC(=O)Nc2cccc(CNC(=O)c3cccc([C@]4(C)NC(=O)NC4=O)c3)c2)c1 2325878152 GLZUQCOWLYWIBT-SANMLTNESA-N 471.517 3.624 0 50 JHAA Cc1cc(Br)ccc1OCC(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1 675001 JBXKOUZLMUBFOV-UHFFFAOYSA-N 467.385 3.950 0 50 JHAA COc1ccc(NC(=O)C2=C(C)NC(=S)N[C@@H]2c2cc(Br)ccc2OC)c(OC)c1 1078838 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0 50 JHAA COc1ccc(CCNC(=O)c2cn(C3CCCCC3)cc(C(=O)NC(C)(C)C)c2=O)cc1 12452995 VSPNXHYKWORGRF-UHFFFAOYSA-N 453.583 3.863 0 50 JHAA CCOCCCNC(=O)c1cn(Cc2ccccc2OC)cc(C(=O)NCCC2=CCCCC2)c1=O 14962686 JPSJAVSZVXIKRU-UHFFFAOYSA-N 495.620 3.682 0 50 JHAA CN(Cc1ccc(OCCN2CCN(C(=O)[C@@H]3CCCO3)CC2)cc1)Cc1ccc2ncccc2c1 15000858 NJCQTDRCOQHRGD-NDEPHWFRSA-N 488.632 3.569 0 50 JHAA CCc1nc2cc(C(=O)N(C)CCn3nc(C)cc3C)cc(NC(=O)c3ccccc3OC)c2n1C 20109644 WYBSIFFPNLBQJJ-UHFFFAOYSA-N 488.592 3.982 0 50 JHAA CN(C[C@@H]1COCCO1)c1nc(-c2cccs2)ccc1C(=O)N1CCN(Cc2ccccc2)CC1 20210634 FRDRBSYXEUTQOH-JOCHJYFZSA-N 492.645 3.620 0 50 JHAA CCn1ccc(CN(CCc2c[nH]c3ccccc23)S(=O)(=O)c2cnn(C(F)F)c2C)n1 20608122 XRBNJGHUWLDULV-UHFFFAOYSA-N 462.526 3.718 0 50 JHAA CN1CCN(C2(CN[C@H]3CCc4c(sc5ncn(C6CCCC6)c(=O)c45)C3)CCCCC2)CC1 23158372 KDGJSWMKZNZBOI-FQEVSTJZSA-N 483.726 3.970 0 50 JHAA COc1ccc(N2C(=O)[C@@H]3[C@@H](ON([C@@H]4SC(=S)N(C)C4(C)C)[C@H]3c3ccccc3)C2=O)cc1 169683843 XOYSPRJATMPPTQ-PSHVLCQKSA-N 483.615 3.610 0 50 JHAA 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484.512 3.917 0 50 JHAA C=CC(=O)N1CCCc2cc(C(=O)N[C@@H]3CCc4cc(Br)ccc4NC3=O)ccc21 2325889659 GTJPJVSHZLPFGP-LJQANCHMSA-N 468.351 3.598 0 50 JHAA CS(=O)(=O)N(CC(=O)NCCSCc1cccc(Cl)c1)c1cccc(Br)c1 2176129 GCYBZGORZJUVNL-UHFFFAOYSA-N 491.860 3.918 0 50 JHAA CCOc1ccc(CCNC(=O)Cn2nnc(-c3ccc(C(F)(F)F)cc3)n2)cc1OCC 8590823 FMIUSLHUVMYUDV-UHFFFAOYSA-N 463.460 3.515 0 50 JHAA CCC[C@@]1(C2CCN(C(=O)C(=O)c3ccccc3)CC2)NC(=O)N(CCc2cccs2)C1=O 11973464 LVQBNMHNBMOXEI-VWLOTQADSA-N 467.591 3.503 0 50 JHAA CSc1ccc(C[C@]2(CCC(=O)NCCc3nc4ccccc4n3C)CCC(=O)N2)cc1 12246555 GRCBVXPRCVVISC-VWLOTQADSA-N 450.608 3.626 0 50 JHAA Cc1ccc(-c2ccnc(-n3ncc(C(=O)N4CCN(c5ccccc5O)CC4)c3C3CC3)n2)o1 12247883 PZELLOZYCIDVMM-UHFFFAOYSA-N 470.533 3.776 0 50 JHAA COc1ccc(CN2CCC(C(N)=O)CC2)cc1OC[C@@H]1CCCN(C(=O)C2CCCCC2)C1 14979220 RHXURPOXGNRTIU-OAQYLSRUSA-N 471.642 3.590 0 50 JHAA O=C(Cc1ccsc1)N1CCC2(CC1)C[C@@H]2C(=O)N1CCN(C/C=C/c2ccccc2)CC1 15000496 ZPYADAXUYZJQAF-PTGVWUEVSA-N 463.647 3.777 0 50 JHAA CC(C)c1c(C(=O)N2CCC(N3CCC(O)CC3)CC2)cnn1-c1nccc(-c2ccccc2F)n1 15006440 MKQLDOBXEFDKBJ-UHFFFAOYSA-N 492.599 3.653 0 50 JHAA Cc1cc(C)c(C(=O)N2CCC([C@@]3(c4ccccn4)NC(=O)N(CCc4cccs4)C3=O)CC2)[nH]1 15067664 GUJSAUIPSJNWIJ-SANMLTNESA-N 491.617 3.630 0 50 JHAA COCc1ccc(C(=O)N2CCC([C@]3(CCC(C)C)NC(=O)N(Cc4ccccn4)C3=O)CC2)o1 15068668 CROXAFYMHRZRQQ-SANMLTNESA-N 482.581 3.600 0 50 JHAA CN(CC(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1)S(=O)(=O)c1ccc(Cl)cc1 16187575 LCBBXPVRQVOGRU-UHFFFAOYSA-N 498.048 3.894 0 50 JHAA COc1ccc(NC(=O)Cn2c(=O)cc(C(=O)N3CCC(C)CC3)c3ccccc32)cc1OC 20570027 IUZQTPBRZCNOOY-UHFFFAOYSA-N 463.534 3.530 0 50 JHAA Cc1ccc(S(=O)(=O)N2CCN(CC(=O)Nc3cc(Cl)ccc3Cl)CC2)c(C)c1 35026124 PBUJWYNXUJQQDU-UHFFFAOYSA-N 456.395 3.555 0 50 JHAA Cc1nc(N2CCN(C)CC2)cc(N2CCN(C(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)CC2)n1 67622436 SKGQOAQBQHUXSF-UHFFFAOYSA-N 497.953 3.563 0 50 JHAA O=C(NCc1ccccc1)[C@H](c1ccccc1)N1CCN(C(=O)c2cccnc2C(F)(F)F)CC1 225502406 RHUBLBYMZUKQGK-QFIPXVFZSA-N 482.506 3.916 0 50 JHAA 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3.627 0 50 JHAA CNS(=O)(=O)c1ccc(O)c(NC(=O)c2cc3sc(=Nc4ccccc4C)[nH]c3s2)c1 1875351795 JEIQPDDZRBWGCA-UHFFFAOYSA-N 474.589 3.698 0 50 JHAA COc1cccc(Cl)c1[C@@H]1C[C@H]1C(=O)N[C@@H](C)C[C@@H](C)NC(=O)c1cnn2cccc(OC)c12 2325829290 FIEVDPHLYCQAHB-YLFCFFPRSA-N 484.984 3.822 0 50 JHAA COc1ccc(NC2=C(Cl)C(=O)N(c3ccc(I)cc3)C2=O)c(OC)c1 947628 TZARTJDJTGWKKY-UHFFFAOYSA-N 484.677 3.744 0 50 JHAA CCOc1cc([C@H]2NC(=S)NC(C)=C2C(=O)OC)cc(Br)c1OCC(C)C 1115396 OWJKBEYCMUJNTE-MRXNPFEDSA-N 457.390 3.848 0 50 JHAA Cc1ccnc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3ccc(CC(C)C)cc3)cc2)n1 1141362 BKTXUPZSPPEVHJ-UHFFFAOYSA-N 460.581 3.585 0 50 JHAA CCOC(=O)c1c(NC(=S)N[C@@H](NC(=O)CF)C(Cl)(Cl)Cl)sc2c1CCCC2 2706800 AIZSNTNFPCJIBD-CQSZACIVSA-N 490.837 3.872 0 50 JHAA Cn1c(CNC(=O)c2ccccc2)nnc1SCC(=O)Nc1cc(Cl)ccc1Cl 2835495 DYLKDTBPCXAOJN-UHFFFAOYSA-N 450.351 3.783 0 50 JHAA CCOC(=O)c1sc(NC(=O)[C@@H](CC)OC(=O)[C@H](CC(C)C)NC(=O)c2ccccc2)nc1C 9600840 NDSDAZLQEHREEM-ZWKOTPCHSA-N 489.594 3.733 0 50 JHAA aggregator 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O=C(CSc1nnc(CNC(=O)c2ccccc2F)o1)Nc1cccc(C(F)(F)F)c1 15895292 HPWNGGAPHHCUHU-UHFFFAOYSA-N 454.405 3.888 0 50 JHAA O=C(CN1CCN(Cc2ccc3c(c2)OCO3)CC1)N1c2ccccc2CCc2ccccc21 19362718 OYANWEQMFTUOGS-UHFFFAOYSA-N 455.558 3.996 0 50 JHAA COc1ccc(CNC(=O)c2c(OC)cc(=O)n3c2CCN(Cc2ccc(Cl)cc2)CC3)cc1 19745253 LLVINCGFUCECRC-UHFFFAOYSA-N 481.980 3.507 0 50 JHAA O=C1CN(Cc2cccn2-c2cccnc2)C[C@@H](OCc2cccnc2)CN1C1CCCCC1 20451103 AYLIEKLHYNNTKZ-AREMUKBSSA-N 459.594 3.830 0 50 JHAA O=C(NC1CCCCCC1)C1CCN(C(=O)c2ncn3c2CO[C@H](c2ccc(F)cc2)C3)CC1 169758562 BTLMXVBBOHASNZ-QHCPKHFHSA-N 468.573 3.985 0 50 JHAA O=C(CN1C(=O)[C@@H]2CCCC[C@H]2C1=O)N[C@@H](c1ccccc1)c1ccc2nc(C(F)(F)F)[nH]c2c1 229487714 JIPRGRAKGYQJHN-LZJOCLMNSA-N 484.478 3.963 0 50 JHAA CCOc1cccc2c1O[C@@]1(C)[C@@H](C(=O)Nc3ccc(OC)cc3)[C@H]2NC(=S)N1CCCOC 245245359 GZXCMDQXGNOSIB-CZSZKKDXSA-N 485.606 3.725 0 50 JHAA CCn1c(SCC(=O)Nc2cc(C)ccc2OC)nnc1[C@H](C)NC(=O)c1ccc(OC)cc1 1066999 JJIQZGOTNBYHLV-INIZCTEOSA-N 483.594 3.845 0 50 JHAA CCOc1ccccc1NC(=O)C1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1 1158342 YILQEHWLSJKIIR-UHFFFAOYSA-N 467.385 3.887 0 50 JHAA CCn1cc2nc(SCC(=O)Nc3ccc(OC(F)F)c(Cl)c3)n(CC)c(=O)c2n1 2802150 PHAKRVAOWKYLQH-UHFFFAOYSA-N 457.890 3.618 0 50 JHAA COc1ccc(CCNC(=O)[C@H](C)Sc2nnc(-c3cc(Cl)ccc3O)n2C)cc1OC 2862697 WOTDNYOCVIDUGB-ZDUSSCGKSA-N 476.986 3.698 0 50 JHAA CCOC(=O)c1c(NC(=O)CSc2nc(=O)cc(N)n2-c2ccccc2)sc2c1CCCC2 2989784 LBBGVZBKCCUUOR-UHFFFAOYSA-N 484.603 3.663 0 50 JHAA COc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OCCOC(C)C)ccc1OCc1ccccc1 8780572 ODYCCMUGDORPLW-QHCPKHFHSA-N 454.523 3.870 0 50 JHAA COc1cc(C(=O)N[C@H](SC2=NCCS2)C(Cl)(Cl)Cl)cc(OC)c1OC 9972733 GARUZHOZSQBLCS-CYBMUJFWSA-N 459.804 3.975 0 50 JHAA Cn1c(-c2ccncc2)nc2cc(C(=O)N3CCCC[C@@H]3CCO)cc(NC(=O)C3CCC3)c21 11971468 KBKRPHYUCLSBSB-HXUWFJFHSA-N 461.566 3.751 0 50 JHAA Cc1cc(=O)c(C(=O)NC2CCN(Cc3ccccc3)CC2)c(C)n1C[C@@H]1COc2ccccc2O1 12191256 BTZMJCMHPKRMDH-XMMPIXPASA-N 487.600 3.700 0 50 JHAA CC(C)C[C@H](NC(=O)/C(=C\c1ccc(Br)cc1)NC(=O)c1ccccc1)C(=O)O 12382132 TXKDIQNJWBYHSI-BIRYMOPTSA-N 459.340 3.836 0 50 JHAA CCn1nc(C(=O)N2CCN(c3ccccc3)CC2)c2c1CCN(C(=O)c1ccc3ccccc3n1)C2 14539554 ZMJXDVYCDJIGDE-UHFFFAOYSA-N 494.599 3.612 0 50 JHAA Cn1cnnc1Sc1ccc(CN2CC(=O)N(C3CCCCC3)C[C@@H](OCc3ccccn3)C2)o1 14541075 QNKQGUQWQJPHEF-QFIPXVFZSA-N 496.637 3.517 0 50 JHAA COc1cccc(CO[C@H]2CN(CCc3ccccc3)C(=O)CN(C(=O)c3csc(C)n3)C2)c1 14744742 KUNRGKCJQDSMGK-QHCPKHFHSA-N 479.602 3.573 0 50 JHAA COC(=O)[C@@H]1C[C@@H](NC(=O)c2cccc(Cn3nc(C)cc3C)c2)CN1CC1=CC[C@H]2C[C@@H]1C2(C)C 15003565 MIVHGSQMKXAZRX-QYOOZWMWSA-N 490.648 3.886 0 50 JHAA COCC(=O)Nc1cc(C(=O)NCCc2nc3ccccc3[nH]2)c2c(c1)ncn2CCc1ccccc1 15008030 DVXLCRKMIHYTDX-UHFFFAOYSA-N 496.571 3.713 0 50 JHAA Cc1ccc(NC(=O)CSc2nnc(-c3ccc4c(c3)OCO4)n2C[C@@H]2CCCO2)cc1 20367747 POGSYJDOHKWZOG-SFHVURJKSA-N 452.536 3.892 0 50 JHAA CC(C)c1ccc(OC[C@@H](O)CN2CCN(C[C@@H](O)COc3ccc(C(C)C)cc3)CC2)cc1 22916951 NVIRMVZXDGZJGX-WMPKNSHKSA-N 470.654 3.731 0 50 JHAA O=C(CN1C(=O)N[C@H](c2ccc(Cl)cc2)C2=C1COC2=O)Nc1cccc(Br)c1 169764789 PKTZCDWJMATMNS-GOSISDBHSA-N 476.714 3.618 0 50 JHAA O=C1[C@@H]2[C@@H]3CCCN3[C@@]3(C(=O)Nc4ccc(F)cc43)[C@H]2C(=O)N1c1ccc(Cl)cc1Cl 229893998 KZUDYHWLXJBKJQ-KCXPTXFHSA-N 460.292 3.564 0 50 JHAA Cn1ccnc1[C@](O)(CCNC(=O)C1=NN(c2ccccc2)[C@H](c2ccccc2)C1)C(F)(F)F 747165634 GMXXHCQZGFTWCS-NZQKXSOJSA-N 471.483 3.684 0 50 JHAA Cc1nc2sccn2c1C(=O)N1CCCOc2cccc(c2)CC[C@@H]2CCCCN2C(=O)C1 1857702355 JZTNMTKKKLWEPT-FQEVSTJZSA-N 466.607 3.943 0 50 JHAA NC(=O)COc1cccc(C(=O)N2CCCCN3CCCC[C@@H]3CCc3cccc(c3)OCC2)c1 1857705647 PCYQLVPURDJNDA-XMMPIXPASA-N 479.621 3.653 0 50 JHAA O=C(N[C@@H](Cc1c[nH]c2cc(F)ccc12)C(=O)O)[C@H]1CCCN(c2nc3ccccc3s2)C1 1875351321 RWRSRKLSNIFQKZ-XOBRGWDASA-N 466.538 3.945 0 50 JHAA COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(NC(C)=O)cc2)c2ccc(C)cc2)cc1 1145583 FJUKYQRCAMQHER-UHFFFAOYSA-N 467.547 3.796 0 50 JHAA Cc1ccc(Cl)cc1N(CC(=O)Nc1ccc(I)cc1)S(C)(=O)=O 1186014 BUHUANXYBNKGMI-UHFFFAOYSA-N 478.739 3.658 0 50 JHAA CCc1ccccc1NC(=O)[C@H](OC(=O)c1ccccc1)[C@H](OC(=O)c1ccccc1)C(=O)O 1782177 FEGRICRXWLLHQI-YADHBBJMSA-N 461.470 3.723 0 50 JHAA CC(C)NS(=O)(=O)c1ccc(CCC(=O)Nc2ccc(I)cc2)cc1 2846514 MFKUGZPWLMECSQ-UHFFFAOYSA-N 472.348 3.549 0 50 JHAA CC(C)(C)C(=O)N[C@@H](NC(=S)Nc1sc2c(c1C(N)=O)CCCC2)C(Cl)(Cl)Cl 4177583 ISLVGJJXZFNVBV-ZDUSSCGKSA-N 485.890 3.871 0 50 JHAA CCOC(=O)N1CCN(C(=O)c2ccccc2NC(=O)c2ccc(Br)cc2)CC1 8683647 SCWWKPRZKWYTPZ-UHFFFAOYSA-N 460.328 3.616 0 50 JHAA CCS(=O)(=O)Nc1cc(C(=O)N2CCC(COC)CC2)c2c(c1)nc(-c1ccccc1)n2C 11785165 SXHCRKSIWUOBMM-UHFFFAOYSA-N 470.595 3.501 0 50 JHAA COc1ccccc1[C@@]1(CC(=O)N2CCC[C@H]2c2nccs2)CC(=O)N(C2CCCC2)C1=O 11839182 WLRSFUBRHGHVRV-UQBPGWFLSA-N 467.591 3.845 0 50 JHAA Cc1cnc(SC[C@@H]2CCCO2)nc1[C@H]1CCCN(C(=O)c2ccc3c(c2)OCCO3)C1 12028685 ODZMOLXWLUVSSW-OALUTQOASA-N 455.580 3.847 0 50 JHAA Cc1cc(C(=O)NCc2nnc(SC[C@H]3CCCO3)n2-c2cccc(C(F)(F)F)c2)n(C)n1 12218399 RBDBHIOPTUPIOL-MRXNPFEDSA-N 480.516 3.529 0 50 JHAA COCC(=O)Nc1cc(C(=O)N(C)CCc2ccccn2)cc2nc(-c3ccccc3)n(C)c12 12243554 YLVSUNNUNCUZPL-UHFFFAOYSA-N 457.534 3.535 0 50 JHAA Cc1ncc2c(c1CNC(=O)CSc1ccccc1)CCN(C(=O)[C@@H]1COc3ccccc3O1)C2 12247854 IRVUPHNQMFDOBT-VWLOTQADSA-N 489.597 3.523 0 50 JHAA CCOC(=O)c1nn(CCC(F)(F)F)c2c1CN(C(=O)Cc1ccc(SC)cc1)CC2 14536498 DDKFQADXPSQYPZ-UHFFFAOYSA-N 455.502 3.862 0 50 JHAA COc1cc(CO[C@H]2CN(C(=O)c3cc4ccccc4o3)CC(=O)N(C(C)C)C2)cc(OC)c1 14743497 DYWOOORXJRDYAG-QFIPXVFZSA-N 466.534 3.728 0 50 JHAA COc1ccc(CN2C[C@H](OCc3ccncc3)CN(Cc3c(C)nc4sccn34)CC2=O)cc1 14752686 NGTNYPOZOZMBGA-HSZRJFAPSA-N 491.617 3.538 0 50 JHAA CC[C@H](NC(=O)[C@@H]1CCCN(c2nc(C)c3ccc(S(C)(=O)=O)cc3n2)C1)c1cccs1 14957582 HEZBIDKDORFTAX-APWZRJJASA-N 472.636 3.887 0 50 JHAA CCS(=O)(=O)Nc1cc(C(=O)N[C@H](C)Cc2ccccn2)c2c(c1)nc(-c1ccccc1)n2C 14997391 LMCUPDVBMYZPBY-QGZVFWFLSA-N 477.590 3.758 0 50 JHAA COc1ccccc1CNC(=O)c1c(OC)cc(=O)n2c1CCN([C@H](C)CCc1ccccc1)CC2 15005229 OGXCPMLBECYYJW-OAQYLSRUSA-N 489.616 3.675 0 50 JHAA O=C(NCc1nnc2n1CCN(Cc1ccc(-c3cccc(Cl)c3)o1)CC2)c1ccncc1 20785747 GDTSGAOTIYIOAI-UHFFFAOYSA-N 462.941 3.575 0 50 JHAA Cc1ccc(N2C[C@H](C(=O)Oc3cccc(N4C(=O)[C@@H]5CC[C@@H](C)C[C@H]5C4=O)c3)CC2=O)cc1 239175782 QQDNBAGDPOEDRE-DPZOUVDISA-N 460.530 3.879 0 50 JHAA CCCC[C@H](C(=O)OCC(=O)c1ccc(Cl)cc1)N1C(=O)[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@@H]34)[C@H]2C1=O 239339191 LUVMLAFXFMGZBS-AZTURTBFSA-N 455.938 3.678 0 50 JHAA COc1cc(C2(NS(=O)(=O)Cc3ccsc3C(=O)O)CCC2)ccc1Br 2325876304 QKBZRLZBDBNTOH-UHFFFAOYSA-N 460.371 3.716 0 50 JHAA CC(=O)c1cccc(NC(=O)CSc2nc(N3CCCCC3)nc(N3CCCCC3)n2)c1 1062948 FFZUSEUDGXQUGA-UHFFFAOYSA-N 454.600 3.786 0 50 JHAA Cc1ccc(N([C@@H](C)C(=O)Nc2ccccc2C(=O)NCCc2ccccc2)S(C)(=O)=O)cc1 2887244 YKTLHGPZAHSNEM-FQEVSTJZSA-N 479.602 3.761 0 50 JHAA CN(C(=O)c1ccn(C)n1)[C@@H](Cc1ccccc1)C1CCN(C(=O)[C@H]2CCOC(C)(C)C2)CC1 12455794 JWUGASYPTTUOAF-UPVQGACJSA-N 466.626 3.547 0 50 JHAA Cc1oc(-c2ccccc2NC(=O)[C@H]2CCCO2)nc1CNC(=O)CCc1ccc2c(c1)OCO2 14971546 ZJWDZDJEMBXLPC-JOCHJYFZSA-N 477.517 3.745 0 50 JHAA COCCCN1C(=O)C[C@@](CC(=O)N2CCCC[C@H]2c2nc3ccccc3[nH]2)(c2ccccc2)C1=O 14995584 ONHXIFPGAGNKTM-FIPFOOKPSA-N 488.588 3.740 0 50 JHAA COc1ccc(CN(C)Cc2nnc(SCc3ccccn3)n2C[C@H]2CCCO2)c(OC)c1 15001127 WRTXQDCYOLVBTL-OAQYLSRUSA-N 469.611 3.794 0 50 JHAA CCSc1nc(O)c(C(c2ccc(C(C)C)cc2)c2c(O)nc(SCC)[nH]c2=O)c(=O)[nH]1 16213557 IBLWROPEWUOYGK-UHFFFAOYSA-N 474.608 3.792 0 50 JHAA Cc1c(N/C=C2/C(=O)N(Cc3ccco3)C(=O)c3ccccc32)c(=O)n(-c2ccccc2)n1C 18022889 SPUYWBRASNCZCJ-PXLXIMEGSA-N 454.486 3.713 0 50 JHAA O=C([C@H]1C[C@@H]2C=C[C@H]1C2)N1CCC2(CC1)C[C@H]2C(=O)N1CCN(C/C=C/c2ccccc2)CC1 19740102 INBKCRNZVKVWPM-UKTITKCVSA-N 459.634 3.685 0 50 JHAA Cc1ccccc1-n1cnc2c(sc3nc(N4CCOCC4)c4c(c32)CC(C)(C)OC4)c1=O 20029640 BQOYBUJZLCAROJ-UHFFFAOYSA-N 462.575 3.992 0 50 JHAA COc1ccc2nc(N3CCC[C@@H]3C(=O)N3CCC([C@H](O)c4cccs4)CC3)nc(C)c2c1 39500007 ADGKCPCPGDIIBI-GGAORHGYSA-N 466.607 3.949 0 50 JHAA CCCCN1C(=O)N(CCCC)[C@@H]2O[C@H](C3O[C@@H]4[C@@H](O3)N(CCCC)C(=O)N4CCCC)O[C@@H]21 245326477 KRZRVHPJWDIBFT-YHZBMZHBSA-N 482.622 3.712 0 50 JHAA CCOC(=O)C[C@@H](NC(=O)CSc1nnc2c3ccccc3n(C)c2n1)c1ccc(C)cc1 670417527 UKSCJGGPEKWEHD-GOSISDBHSA-N 463.563 3.728 0 50 JHAA C[C@@H]1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)NC45CC6CC(CC(C6)C4)C5)cn1c23 888104815 OHNNOBGNKGRQJP-XWFTZUCLSA-N 494.611 3.544 0 50 JHAA Cc1oc(-c2cccs2)nc1C(=O)OCC(=O)NC(=O)Nc1ccc(Br)cc1 1875258789 WTTFTUWLXNZWRQ-UHFFFAOYSA-N 464.297 3.979 0 50 JHAA CC(C)(C)OC(=O)N1CCN(C(=O)NCc2cccc(Oc3ccccc3F)c2)C[C@@H](O)C1 1875305594 FYUIWFYIFRRLCX-GOSISDBHSA-N 459.518 3.741 0 50 JHAA NC(=O)c1ccc2c(c1)CCN2Cc1cc(Cl)cc(CN2CCc3cc(C(N)=O)ccc32)c1 2325759435 UMSLOJHBMYHRMM-UHFFFAOYSA-N 460.965 3.663 0 50 JHAA CC[C@H](NC(=O)[C@@H](C)NC(=O)c1ccc(Br)s1)[C@H](O)c1c(F)cccc1F 2325861482 RKBPHDZSGPRAAD-ABYOOWDOSA-N 461.328 3.536 0 50 JHAA O=S(=O)(NCCCNS(=O)(=O)c1cc(Cl)ccc1Cl)c1cc(Cl)ccc1Cl 2105549 MYZLIKMKEUIJDZ-UHFFFAOYSA-N 492.233 3.947 0 50 JHAA COc1ccc(C(=O)Nn2c(SCC(=O)Nc3ccc(C)cc3)nc3ccccc3c2=O)cc1 2847180 NONCCKMWLRIHOM-UHFFFAOYSA-N 474.542 3.828 0 50 JHAA COC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)COc1ccc2c(=O)c(Oc3ccccc3)coc2c1 3142826 CHUWLRDOGLGHOR-QFIPXVFZSA-N 489.480 3.570 0 50 JHAA biogenic Nc1nc(CN2CCN(c3cccc(C(F)(F)F)c3)CC2)nc(N2CCCc3ccccc32)n1 9971251 KQMBEGOVDUEVSP-UHFFFAOYSA-N 469.515 3.879 0 50 JHAA CCC[C@@]1(C2CCN(C(=O)c3ccc4nccnc4c3)CC2)NC(=O)N(CCc2cccs2)C1=O 11880371 ZFIPNRZQBIDAQY-SANMLTNESA-N 491.617 3.877 0 50 JHAA O=C1N(CN2CCN(c3cccc(Cl)c3)CC2)c2ccccc2C12O[C@H]1CCCC[C@@H]1O2 12377337 LXVWUMKKUMLPFF-GOTSBHOMSA-N 453.970 3.977 0 50 JHAA CCCCn1nc(C)c2c(C(=O)N3CCN(S(=O)(=O)c4ccc(C)cc4)CC3)cc(C3CC3)nc21 13961383 SIKWGEGSAUJZRD-UHFFFAOYSA-N 495.649 3.872 0 50 JHAA COCCN1C(=O)N(Cc2cccc(OC)c2)C(=O)C12CCN(Cc1cn(C)c3ccccc13)CC2 14535968 AMBTZPBXVDAJSO-UHFFFAOYSA-N 490.604 3.632 0 50 JHAA COc1cccc(CN2CCN(Cc3nc(-c4ccc(OC)c(OC)c4)oc3C)CC2=O)c1 14974724 LRWNMXWGNVRSIS-UHFFFAOYSA-N 451.523 3.520 0 50 JHAA CC1(C)C[C@H](N2C(=O)c3cccc(N4CCC(C(=O)NCc5ccc(F)cc5)CC4)c3C2=O)CCO1 14986345 POAXYMSTTNUVFF-OAQYLSRUSA-N 493.579 3.912 0 50 JHAA COc1ccc2ccccc2c1CN1CCc2nnc(CCNC(=O)Cc3ccc(F)cc3)n2CC1 15003259 ZUJGHDBCAGOMRT-UHFFFAOYSA-N 487.579 3.539 0 50 JHAA CC[C@H](C)C(=O)Nc1c(C(=O)OC)n(C[C@H]2CCCO2)c2ncc(N[C@H](C)C(C)(C)O)cc12 104414265 XSMXIMGCGAPBFK-ZMSDIMECSA-N 460.575 3.558 0 50 JHAA COc1cc(OC)cc([C@H]2CC(c3ccc(OC)c(OC)c3)=NN2C(=O)CCCC(=O)O)c1 225498240 ZVBSVSLXWKWXMX-HXUWFJFHSA-N 456.495 3.654 0 50 JHAA COc1cc([C@H](CC(=O)Nc2ccc(F)cc2F)c2c(O)cc(C)oc2=O)c(OC)c2c1OCO2 253471397 QVZNLQWAFMDWJC-ZDUSSCGKSA-N 489.427 3.839 0 50 JHAA CCN1CCN(C(=O)c2ccc(N3CCC(N[C@@H]4CCCN(Cc5ccccc5)C4)CC3)cc2)CC1 299776180 LFDITWRZOSJPGW-MUUNZHRXSA-N 489.708 3.687 0 50 JHAA O=C(C[C@H]1NC(=O)c2ccccc2NC1=O)NCCc1c[nH]c2ccc(OCc3ccccc3)cc12 334161330 YYKPIROMFSWCPG-RUZDIDTESA-N 482.540 3.546 0 50 JHAA Cc1cc(C(=O)NC[C@H](CN2Cc3ccccc3C2=O)c2ccccc2)c2c(C)nn(C)c2n1 1775970770 CKDMLPFWSAAKBA-OAQYLSRUSA-N 453.546 3.755 0 50 JHAA COC(=O)C1=C(C)N=C2S[C@@H]3C(=O)N(c4ccc(C)c(C)c4)C(=O)[C@H]3N2[C@@H]1c1ccc(OC)cc1 1857526052 CYTXLMNHOPQFAQ-FSSWDIPSSA-N 491.569 3.529 0 50 JHAA Cc1nc(C)c(C(=O)N2C[C@@H]3c4cccc5c4OC[C@]3(CNC(=O)CCc3cccc(c3)O5)C2)o1 1857724162 ODWXJRCFTIAORM-ZBLYBZFDSA-N 473.529 3.765 0 50 JHAA Cc1csc([C@@H](C)NC(=O)[C@@H](NS(=O)(=O)c2c(Cl)cccc2Cl)C(C)C)n1 1875253911 RWMPDAOXDIEICD-RISCZKNCSA-N 450.413 3.939 0 50 JHAA O=C(CN1CCC(F)(c2ccccc2OC(F)(F)F)CC1)NC(=O)Nc1ccc2c(c1)OCCO2 1875325095 HRRVYOCFKCGBJR-UHFFFAOYSA-N 497.445 3.965 0 50 JHAA CC(C)(C)NS(=O)(=O)c1cc(C(=O)N[C@H](Cc2ccccc2)C(=O)Nc2ccccc2)ccc1F 1875325400 XGOIXZGRUFYKBV-JOCHJYFZSA-N 497.592 3.882 0 50 JHAA O=C(c1ccc2nn[nH]c2c1)N1CCCC[C@@H](Nc2cc(-c3ccccc3)nc3ccnn23)C1 1875361058 PCMJGFLRYWPAML-LJQANCHMSA-N 452.522 3.774 0 50 JHAA COc1ccc(N2C(=O)C[C@H](N(Cc3ccc4c(c3)OCO4)C(=O)c3cccc(F)c3)C2=O)cc1 718591 VDQOEDHNHSMKFD-NRFANRHFSA-N 476.460 3.538 0 50 JHAA COC(=O)[C@@H]1CCCN1C(=O)c1cc(NC(=O)C(C)C)cc2nc(C)n(Cc3ccccc3)c12 11784228 JOUVQDSNPZMFQS-QFIPXVFZSA-N 462.550 3.765 0 50 JHAA COc1ccc(C[C@]2(CCC(=O)N3CCN(c4ccc(Cl)cc4)CC3)CCC(=O)N2)c(F)c1 11790533 UDWRGVHHGYLVIM-RUZDIDTESA-N 473.976 3.808 0 50 JHAA Cc1nc(N2CCC[C@H]2C(=O)NCc2cccc(C(F)(F)F)c2)nc2cc(S(C)(=O)=O)ccc12 12099269 MQSIGUUWFZJNBH-FQEVSTJZSA-N 492.523 3.646 0 50 JHAA CCN(Cc1ccccc1)C(=O)C[C@@]1(c2cccc(F)c2)CC(=O)N(Cc2cccnc2)C1=O 12248141 RYGYPJXSGDJMDT-MHZLTWQESA-N 459.521 3.856 0 50 JHAA CCOC(=O)C[C@@H](NS(=O)(=O)c1cc(OC)c(Cl)cc1OC)c1ccccc1Cl 12413283 QTDBMBZOYQNKNL-OAHLLOKOSA-N 462.351 3.983 0 50 JHAA Cc1onc(-c2ccccc2)c1C(=O)N1CCc2c(c(C(=O)N(C)C)nn2Cc2ccccc2)C1 14538427 GAYMFXGVKZOUPS-UHFFFAOYSA-N 469.545 3.795 0 50 JHAA CC(=O)N[C@@H](CC(C)C)c1nnc2n1CCN(C(=O)c1ccc(Oc3ccccc3)o1)CC2 14952140 FRSLDBFTUJXQMH-IBGZPJMESA-N 451.527 3.585 0 50 JHAA Cc1nonc1CN(C)C(=O)[C@H]1CC12CCN(C(=O)C(c1ccccc1)c1ccccc1)CC2 15003521 ZVXLZRMSZADJCS-JOCHJYFZSA-N 458.562 3.797 0 50 JHAA CC[C@@H]1N[C@]2(C(=O)N(Cc3ccccc3)c3ccccc32)[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]12 15306484 ZNQXQVBJFKGRBH-CFRBSIFHSA-N 465.553 3.612 0 50 JHAA CC1=C(C(=O)Nc2ccc(C)c(C)c2)[C@@H](c2cc(Cl)ccc2OCC(=O)O)NC(=S)N1 16312391 FJAABSPVCFJIFI-HXUWFJFHSA-N 459.955 3.852 0 50 JHAA Cc1noc(NS(=O)(=O)c2ccc(NC(=O)CSc3nc(-c4ccccc4)n[nH]3)cc2)c1C 18266317 GSKSNSJJNBDWKN-UHFFFAOYSA-N 484.563 3.608 0 50 JHAA CC(C)(C)OC(=O)N[C@@H]1C[C@@H](C(=O)O)N(C(=O)OCC2c3ccccc3-c3ccccc32)C1 33414781 FJEXPICLVWOJSE-VFNWGFHPSA-N 452.507 3.988 0 50 JHAA O=C(NC1CCN(Cc2nnn3c2CO[C@H](c2cccc(F)c2)C3)CC1)c1ccc2[nH]ccc2c1 263615183 BANKWLLIZDNKLS-VWLOTQADSA-N 474.540 3.564 0 50 JHAA O=C(Nc1ccccc1C(=O)Nc1ccc2c(c1)OCO2)c1cccc(N2C(=O)CCC2=O)c1 902924898 WOQSHOYMOUAPMZ-UHFFFAOYSA-N 457.442 3.573 0 50 JHAA O=C(c1cc(-c2ccc(Cl)s2)[nH]n1)N1CCN(Cc2nc(-c3ccccc3)no2)CC1 1875258162 JTVITPZAIOJVMH-UHFFFAOYSA-N 454.943 3.800 0 50 JHAA CC(C)c1ncc(Br)c(N2CC[C@H](NC(=O)c3[nH]c4ccccc4c3Cl)[C@@H](O)C2)n1 1875330077 LTYATVPOFGKYQR-HOTGVXAUSA-N 492.805 3.867 0 50 JHAA CC(=O)c1ccc(NC(=O)[C@@H]2Cc3ccccc3CN2S(=O)(=O)c2ccc(F)cc2)cc1 921486 XKQJGPVDFDRSJF-QHCPKHFHSA-N 452.507 3.783 0 50 JHAA CS(=O)(=O)N(CC(=O)Nc1ccccc1C(=O)NCc1ccco1)c1ccc(Cl)cc1Cl 2872110 ZQNGQWJQJBYHOE-UHFFFAOYSA-N 496.372 3.921 0 50 JHAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc4ccccc34)c(=O)n2[C@@H]1c1ccc2c(c1)OCO2 2997394 XMAATOCWKARXBA-CBYYHRJHSA-N 498.560 3.680 0 50 JHAA O=C(CN(Cc1ccc(Cl)cc1)S(=O)(=O)c1ccccc1)N1CCN(c2ccccc2)CC1 9492791 BDSUYOSHSLOWRH-UHFFFAOYSA-N 484.021 3.880 0 50 JHAA COCc1ccc(C(=O)N[C@@H](CC(C)C)c2nnc3n2CCN(CC2CCCCC2)CC3)o1 12150621 FZCHSMGGGUDCMT-NRFANRHFSA-N 457.619 3.973 0 50 JHAA O=C1c2cccc(N3CCN(Cc4ccc5nccnc5c4)CC3)c2C(=O)N1Cc1ccccc1F 14977079 GTVUWMHSLHKTGJ-UHFFFAOYSA-N 481.531 3.887 0 50 JHAA COCc1ccc(C(=O)N[C@@H](CC(C)C)c2nnc3n2CCN(Cc2cccc(C)c2)CC3)o1 19334154 QQBWSBYWDWGXGE-QFIPXVFZSA-N 465.598 3.901 0 50 JHAA CC(=O)Oc1ccc(N2C(=O)[C@@H]3ON(c4ccc(Cl)cc4)[C@@H](c4ccncc4)[C@H]3C2=O)cc1 100659615 NTOSEPWAYNONFU-BHIFYINESA-N 463.877 3.711 0 50 JHAA COc1ccc([C@@H]2C[C@H](C(F)(F)F)n3nc(C(=O)NCCCn4ccnc4)cc3N2)cc1OC 101297053 DMRAFMLFNLCGNI-HNAYVOBHSA-N 478.475 3.577 0 50 JHAA C[C@H](OC(=O)CN1C(=O)[C@@H]2[C@H]3C[C@H](c4ccccc4)[C@@H](C3)[C@H]2C1=O)C(=O)c1ccc(Cl)cc1 239310145 IFVDNUREXQREPB-HQLKEZGOSA-N 465.933 3.879 0 50 JHAA CN(C[C@H]1CCCN2CCCC[C@@H]12)C(=O)c1ccc(Cl)c(N2CCCCS2(=O)=O)c1 888088839 UBPZNJUVUFXJSH-QUCCMNQESA-N 454.036 3.607 0 50 JHAA O=C1CCN(C(=O)c2ccoc2Cl)CCN(c2nc(-c3cc(Cl)cc(Cl)c3)no2)CCN1 952879505 IZAWAFSGDJXBRF-UHFFFAOYSA-N 498.754 3.759 0 50 JHAA O=C(NC[C@@]12CC[C@@](CO)(CO1)C2)Nc1ccc2c(c1)CCC(=O)N2Cc1ccc(Cl)cc1 1875317072 OJEBGLRYDKSPNU-RPBOFIJWSA-N 469.969 3.873 0 50 JHAA Cn1ncc2c1CC[C@@H](C(F)(F)F)N2C(=O)c1cn(-c2ccc(Br)cc2Cl)nn1 2325828582 LLQLYJKKCGCBFZ-HNNXBMFYSA-N 489.683 3.941 0 50 JHAA COc1ccc([C@H]2C(C(=O)Nc3cc(OC)c(Cl)cc3OC)=C(C)Nc3ncnn32)c(OC)c1 1064063 QGPJJEPPPUVIRD-NRFANRHFSA-N 485.928 3.894 0 50 JHAA COC(=O)c1ccccc1NC(=O)CN(c1ccccc1OC)S(=O)(=O)c1ccc(C)cc1 1164815 LNTTZOVMBSKMEX-UHFFFAOYSA-N 468.531 3.624 0 50 JHAA CCC[C@@]1(C2CCN(C(=O)c3ccc(F)cc3F)CC2)NC(=O)N(CCc2ccccn2)C1=O 11841468 DKQRJTCBCBREPJ-VWLOTQADSA-N 470.520 3.545 0 50 JHAA Cc1ncc2c(c1CNC(=O)c1ccoc1C)CCN(C(=O)Cc1c(F)ccc(F)c1F)C2 11909974 XQJRJLLKHSCSLK-UHFFFAOYSA-N 457.452 3.766 0 50 JHAA O=C(Nc1cnn(-c2ccc(C(=O)N(CC3CCC3)C[C@H]3CCCO3)cc2)c1)C1CCOCC1 12125358 QKCOJJKWVSASAE-XMMPIXPASA-N 466.582 3.659 0 50 JHAA COc1cccc(-c2cc3c(n(Cc4ccccn4)c2=O)CCN(C(=O)c2cccnc2)C3)c1 14534628 RXFOSOMPDLVWGI-UHFFFAOYSA-N 452.514 3.561 0 50 JHAA O=C(NC[C@@H]1CCCO1)[C@H]1C[C@@H](C(=O)Nc2ccc3c(c2)CCC3)CN(Cc2ccccc2)C1 14541969 PJYIWMFKQUYDJY-GSLIJJQTSA-N 461.606 3.547 0 50 JHAA Cc1ccccc1C(=O)N1CCC([C@]2(c3cccnc3)NC(=O)N(CCc3cccs3)C2=O)CC1 14970031 GFJCBAISLCQPHT-HHHXNRCGSA-N 488.613 3.994 0 50 JHAA COCCSc1ncc(-c2cccc(F)c2)c(C2CCN(C(=O)Cn3ccnc3)CC2)n1 15068329 PBPGNMPIPNQSBV-UHFFFAOYSA-N 455.559 3.624 0 50 JHAA COc1ccc(/C=c2/sc3n(c2=O)[C@H](c2cccs2)C(C(=O)OCC(C)C)=C(C)N=3)c(OC)c1 16700442 WFHXIKURGGMTFB-JGZDWKDESA-N 498.626 3.513 0 50 JHAA O=C(c1nc2ccc(Cl)cn2c1CNCCc1cscn1)N1CCc2ccccc2C1 19794926 IYGCKBAMSRJOPC-UHFFFAOYSA-N 451.983 3.975 0 50 JHAA CO[C@H]1OC[C@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1 25693845 BMICZGNBUCUNFZ-TZKYFUQOSA-N 476.481 3.666 0 50 JHAA COCCNC(=O)[C@@H]1C[C@H](NCc2cccc(C(F)(F)F)c2)CN1Cc1ccc(Cl)cc1 32540661 AWBPTQRSJALRJU-SFTDATJTSA-N 469.935 3.854 0 50 JHAA Cn1cnc2cc(C(=O)NOCCO)c(Nc3ccc(Br)cc3Cl)c(F)c21 170599000 AHPJYGORZHDLKZ-UHFFFAOYSA-N 457.687 3.526 0 50 JHAA CC(=O)Oc1ccc(N2C(=O)[C@@H]3ON(c4ccc(Cl)cc4)[C@H](c4ccncc4)[C@H]3C2=O)cc1 245232006 NTOSEPWAYNONFU-YPAWHYETSA-N 463.877 3.711 0 50 JHAA COc1ccc([C@@H](CC(=O)NCC(=O)Nc2nccs2)c2ccc3cccnc3c2O)cc1 1776111734 NNVXFIJVQLGEFC-LJQANCHMSA-N 462.531 3.682 0 50 JHAA Cc1cc([C@@H](NC(=O)Nc2cccc(S(=O)(=O)N3CCCN(C)CC3)c2)C2CC2)ccc1F 1875327506 XVGFVXBROQMECV-QHCPKHFHSA-N 474.602 3.733 0 50 JHAA Cc1ccc(S(=O)(=O)NCCC(=O)Oc2cc3oc(=O)c4c(c3cc2Cl)CCCC4)cc1 639711 RLQCITVBIRFMLL-UHFFFAOYSA-N 475.950 3.908 0 50 JHAA Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3cc4c(C)nn(-c5ccccc5)c4s3)CC2)cc1 784661 VCGCNKLNTUWJFX-UHFFFAOYSA-N 480.615 3.851 0 50 JHAA aggregator CN(C)C(=O)c1cn(CC2CCCCC2)cc(C(=O)N[C@H](c2ccco2)C(F)(F)F)c1=O 11882225 WCTBCFJMPMYSOJ-LJQANCHMSA-N 453.461 3.757 0 50 JHAA Cn1c(C2CCC2)nc2cc(C(=O)NCCc3cn4ccccc4n3)cc(NC(=O)[C@@H]3CCCO3)c21 12240556 DXHRPTXIXPCRDK-QFIPXVFZSA-N 486.576 3.579 0 50 JHAA COC(=O)c1c(NC(=O)[C@H]2CCCO2)c2cc(N[C@H](C)CC(C)(C)O)cnc2n1Cc1ccccc1 14536929 LJARBSVYVRCGKC-DYESRHJHSA-N 494.592 3.950 0 50 JHAA COc1ccc(CCN2C(=O)N(C(C)C)C(=O)C23CCN(Cc2cccc(OC)c2)CC3)cc1 14541606 MQWFGWBGCFQWIH-UHFFFAOYSA-N 465.594 3.954 0 50 JHAA COc1ccc(OC)c2nc(N(C)C)c(CN(C[C@H]3CCCO3)C(=O)c3ccc4c(c3)OCO4)cc12 14987434 TVSVQSWPXPFSLF-LJQANCHMSA-N 493.560 3.868 0 50 JHAA O=C(Nc1ccccc1)c1ccc(NCc2ccccc2)c(S(=O)(=O)N2CCOCC2)c1 16320146 MNORTGHUYLQGEB-UHFFFAOYSA-N 451.548 3.572 0 50 JHAA O=C(CN1C(=O)[C@H]2[C@@H]3C[C@H](C[C@@H]3c3ccccc3)[C@H]2C1=O)Nc1ccc(Br)cc1 239415187 TYZOICQAIXRHJL-RUXLODGWSA-N 453.336 3.812 0 50 JHAA Cc1ccc(NC(=O)[C@H](C)NC(=O)[C@H]2CC[C@H](CNS(=O)(=O)c3ccc(Cl)cc3)CC2)cc1 245256094 NOEMPGPHRPXYML-FHWLQOOXSA-N 492.041 3.877 0 50 JHAA COc1cccc([C@H]2C[C@@H](O)CN2C(=O)CCSCc2nc(O)c3c4c(sc3n2)CCC4)c1 1875309229 ZICALLKXAKIHJF-CRAIPNDOSA-N 485.631 3.852 0 50 JHAA C[C@@H]1CCN(C(=O)C(=O)Nc2cccc(NC(=O)Nc3cccc(C(F)(F)F)c3)c2)C[C@H]1C(=O)O 2325878217 IGOUEKSZTFRICE-FZKQIMNGSA-N 492.454 3.857 0 50 JHAA COc1ccc(NC(=O)c2ccc(N(C)S(=O)(=O)c3ccc(OC)c(OC)c3)cc2)cc1OC 1078103 FTDOCSKFHMDAFO-UHFFFAOYSA-N 486.546 3.798 0 50 JHAA COC(=O)c1ccc2c(=O)n(Cc3ccco3)c(SCC(=O)Nc3ccc(C)cc3)nc2c1 1127305 YUNQJINSSVRSLI-UHFFFAOYSA-N 463.515 3.864 0 50 JHAA Cc1ccc(OCC(=O)NC[C@H]2Cc3cc(-c4ccc(S(C)(=O)=O)cc4)ccc3O2)cc1 11908819 JKTMZSUEMYOBRL-JOCHJYFZSA-N 451.544 3.564 0 50 JHAA CSc1ccc(C[C@]2(CCC(=O)NCCc3nc(-c4ccccc4)n[nH]3)CCC(=O)N2)cc1 11980401 VBPYIEPLPSQODV-VWLOTQADSA-N 463.607 3.524 0 50 JHAA COc1cc2nc(N3CCC[C@@H](O)C3)c(CNCc3ccc(F)cc3)cc2c(OC)c1OC 12128563 ZMVQQCIOUPYDQY-LJQANCHMSA-N 455.530 3.651 0 50 JHAA CN1CCC(CNC(=O)c2cnn(-c3ncc4c(n3)-c3ccccc3CCC4)c2C2CC2)CC1 12205422 ZYNCWTQYERTNDE-UHFFFAOYSA-N 456.594 3.767 0 50 JHAA CCN(Cc1ccccc1)C(=O)C1CCN(c2cccc3c2C(=O)N(Cc2cn(C)nc2C)C3=O)CC1 12244296 SZRQBDMKPMIWRO-UHFFFAOYSA-N 499.615 3.790 0 50 JHAA COc1c(Cl)cc(C(=O)NC(=S)Nc2ccc(N3CCN(C(C)=O)CC3)cc2)cc1Cl 12379428 YEAYAHYPAVCGGR-UHFFFAOYSA-N 481.405 3.797 0 50 JHAA Cc1ccc(N2C[C@H](C(=O)Oc3cccc(N4C(=O)[C@@H]5CC[C@H](C)C[C@H]5C4=O)c3)CC2=O)cc1 239175783 QQDNBAGDPOEDRE-OUVAMTEUSA-N 460.530 3.879 0 50 JHAA COc1cc2c(cc1OC)[C@H](C)N(C[C@@H]1C(=O)O[C@@H]3CC4=CCC[C@@H](C)[C@@]4(C)[C@@H](O)[C@@H]31)CC2 252694453 KVFNXTACKHFLKO-BYDZIQJJSA-N 455.595 3.908 0 50 JHAA biogenic Cc1sc2ncn(NC(=S)Nc3cccc(S(=O)(=O)N(C)C)c3)c(=O)c2c1-c1ccccc1 916120415 OKCCHACTPHXHHM-UHFFFAOYSA-N 499.643 3.624 0 50 JHAA COc1ccccc1-c1noc(CNC(=O)[C@H]2CC[C@H](CN3Cc4ccccc4C3=O)CC2)n1 1775942415 KHIMFAUGRHUSQA-IYARVYRRSA-N 460.534 3.824 0 50 JHAA Cc1cc(C)nc(N2CCC(C(=O)NC[C@H](CN3Cc4ccccc4C3=O)c3ccccc3)CC2)n1 1775971375 JEECRIZGJITSNJ-RUZDIDTESA-N 483.616 3.866 0 50 JHAA CC(C)Oc1ccc(NC(=O)NCc2ccn(-c3ccc(Br)cc3)n2)cc1C(N)=O 1875380982 GLSZATFILAPUNT-UHFFFAOYSA-N 472.343 3.843 0 50 JHAA CC(=O)N1Cc2ccc(NS(=O)(=O)c3c(Br)cc4nc(O)oc4c3Cl)cc2C1 2325870946 VZIBLIOGJQDKHV-UHFFFAOYSA-N 486.731 3.612 0 50 JHAA COc1cc(Cl)ccc1C[C@H](NC(=O)[C@@H]1CCn2c(cnc2C2CCCCC2)C1)C(=O)O 2325876159 LTMQBRJNFSRPQW-XLIONFOSSA-N 459.974 3.967 0 50 JHAA O=C(Oc1cccc(NC(=O)c2ccco2)c1)c1cccc(S(=O)(=O)N2CCCCC2)c1 991282 SDQHFKJLPGFNCN-UHFFFAOYSA-N 454.504 3.926 0 50 JHAA aggregator COc1ccc(C)cc1S(=O)(=O)N(CC(=O)Nc1ccc2c(c1)OCO2)c1ccc(C)cc1 1059320 FRERQKJHISPSDS-UHFFFAOYSA-N 468.531 3.875 0 50 JHAA Cc1ccc(CN(CC(=O)NCc2ccncc2)S(=O)(=O)c2ccc(Br)cc2)cc1 1142162 FJNVKHIWBZREFP-UHFFFAOYSA-N 488.407 3.660 0 50 JHAA CC(=O)Nc1cccc(NC(=S)N[C@H](NC(=O)Cc2ccccc2)C(Cl)(Cl)Cl)c1 1232156 GCOVSVBKEOYYBB-KRWDZBQOSA-N 473.813 3.987 0 50 JHAA COc1cccc(C[C@H](C2CCN(C(=O)[C@H]3C[C@@H]4C=C[C@H]3C4)CC2)N(C)C(=O)c2ccn(C)n2)c1 12123377 CFAINDICAZKTJG-GRTAZNFBSA-N 476.621 3.563 0 50 JHAA COC(=O)c1c(S(=O)(=O)Nc2ccc(F)c(F)c2)sc2c1CCN(C(=O)C1=CCCC1)C2 12149049 IVUWRSKMFPGIOY-UHFFFAOYSA-N 482.530 3.609 0 50 JHAA COc1ccc([C@@H]2C[C@@H](C(F)(F)F)n3nc(C(=O)N4CCOCC4)c(Cl)c3N2)cc1OC 12850509 FRQHBSPOCKQCTL-WFASDCNBSA-N 474.867 3.686 0 50 JHAA CCNC(=O)c1nn(Cc2cccc(OC)c2)c2c1CN([C@@H](C)Cc1ccc(OC)c(OC)c1)CC2 14745756 KKDRAXQYSHJFFZ-IBGZPJMESA-N 492.620 3.696 0 50 JHAA COc1ccc(OC)c(C(=O)NCCc2nnc(SC[C@@H]3CCCO3)n2-c2ccccc2F)c1 14980935 JSFWOHVFGFQUOR-KRWDZBQOSA-N 486.569 3.667 0 50 JHAA O=C(CCOc1ccccc1)Nc1cnn(CC(=O)N2CCC[C@@H](COc3ccccc3F)C2)c1 14989608 QFGKCPUFVUXJOB-HXUWFJFHSA-N 480.540 3.747 0 50 JHAA CCC[C@]1(C2CCN(Cc3ccc4c(c3)CCO4)CC2)NC(=O)N(CCc2ccccn2)C1=O 14990131 LZUONGDUBWRRSE-HHHXNRCGSA-N 462.594 3.562 0 50 JHAA COC(=O)C1=C(C)N=c2s/c(=C/c3ccc(C(C)(C)C)cc3)c(=O)n2[C@H]1c1ccc(OC)cc1 16700512 XFUGAMGKJZUJSL-QFVBLGFASA-N 476.598 3.714 0 50 JHAA O=C(CCN1C(=O)c2ccccc2C1=O)N1CCN(C2c3ccccc3-c3ccccc32)CC1 19731487 DORGDIHMWPSOHG-UHFFFAOYSA-N 451.526 3.587 0 50 JHAA Cc1ccc(C)c(N(CC(=O)N2CCN(Cc3ccccc3)CC2)S(=O)(=O)c2ccccc2)c1 19850178 SJKDBJLMRQEVPQ-UHFFFAOYSA-N 477.630 3.843 0 50 JHAA Cc1ccc(-n2nc(C(F)(F)F)cc2OCc2n[nH]c(=S)n2CCCN2CCOCC2)cc1 20028656 ZKVKYEDHADDUSL-UHFFFAOYSA-N 482.532 3.755 0 50 JHAA CCCCOC(=O)c1ccc(N2C(=O)C[C@@H](N3CCN(C/C=C/c4ccccc4)CC3)C2=O)cc1 20129926 FREILWSEABWCLG-CZNRWDAFSA-N 475.589 3.606 0 50 JHAA biogenic C=CC(=O)N[C@@H](NC(=S)Nc1ccc(I)cc1)C(Cl)(Cl)Cl 25572689 TZJLVFRUINNXCO-JTQLQIEISA-N 478.570 3.576 0 50 JHAA Cn1ccnc1C(=O)[C@H]1CCCN(C(=O)CN2Cc3ccccc3O[C@@H](c3ccsc3)C2)C1 104344028 LWMHGYJJGOIYJC-SIKLNZKXSA-N 464.591 3.539 0 50 JHAA CC(C)(C)OC(=O)N1CCN(c2c(Br)cccc2C(F)(F)F)C[C@H]1C(=O)O 169725663 IVAOLSAORSXCKI-LBPRGKRZSA-N 453.255 3.978 0 50 JHAA O=C(NCc1ccccc1)[C@@H](c1ccccc1)N1CCN(C(=O)c2cccnc2C(F)(F)F)CC1 225502373 RHUBLBYMZUKQGK-JOCHJYFZSA-N 482.506 3.916 0 50 JHAA O=C(NC1CCN(Cc2nnn3c2CO[C@@H](c2ccc(F)cc2)C3)CC1)c1ccc2[nH]ccc2c1 263616171 HMKDPTBFYWTNBW-RUZDIDTESA-N 474.540 3.564 0 50 JHAA CC(C)[C@@H]1CC[C@@H](C)CC(=O)N2C[C@H]3C[C@H](CN(C(=O)c4cccnc4)C3)[C@@H]2CCCC(=O)N1 1875242198 MMGKDFQZOHCXBI-JXNNMWDUSA-N 468.642 3.502 0 50 JHAA CCS(=O)(=O)CCn1cc(NC(=O)Nc2ccc(Nc3cccc(SC)c3)cn2)cn1 1875327654 DLXWXTQAXIJMQV-UHFFFAOYSA-N 460.585 3.822 0 50 JHAA CC(=O)Nc1cccc(-c2nnc(SCC(=O)Nc3ccc(Br)cc3)n2C)c1 1183270 LNOZVRRTSAHOQB-UHFFFAOYSA-N 460.357 3.934 0 50 JHAA COc1ccc(OC)c(N(CC(=O)N[C@@H](C)c2ccccc2)S(=O)(=O)c2ccccc2)c1 2959672 XSOIFTIFFHSYMQ-SFHVURJKSA-N 454.548 3.777 0 50 JHAA Cc1cc(OCC(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)c(C)cc1Br 20344593 CLUAUICPDHHWFF-UHFFFAOYSA-N 461.356 3.518 0 50 JHAA O=C(c1nc2nc(-c3ccco3)cc(C(F)(F)F)n2n1)N1CCN(c2ccccc2F)CC1 33088520 NDJDOFBZRQJZCO-UHFFFAOYSA-N 460.391 3.505 0 50 JHAA COc1ccccc1C(=O)NC[C@H](C)Oc1ccc(CN2CCN(Cc3cccnc3)CC2)cc1 91417083 GTEMYUZCQZXZJX-QFIPXVFZSA-N 474.605 3.605 0 50 JHAA COc1cc(NC(=O)[C@@H]2[C@H]3C=C[C@@]4(CN(c5ccc(C(C)C)cc5)C(=O)[C@H]24)O3)cc(OC)c1OC 252346807 DQRQPRCSBVSCTF-JYYLQKJRSA-N 478.545 3.761 0 50 JHAA CCOc1ccc(CN(C(=O)[C@@H]2C[C@H]2c2ccc(OCC)cc2)[C@@H]2CCS(=O)(=O)C2)cc1 1775964997 PNYROPSSRLGSOR-FGCOXFRFSA-N 457.592 3.803 0 50 JHAA Cc1ccccc1C[C@H](C1CCN(C(=O)CSc2ccccn2)CC1)N(C)C(=O)Cn1cccn1 11785732 UTCQKFCYRQHPMX-XMMPIXPASA-N 491.661 3.687 0 50 JHAA CCN1CCC[C@@H]1CNC(=O)c1cnn(-c2ncc3c(n2)-c2ccccc2CCC3)c1C1CC1 12023865 OJDJNZNMAZAVJQ-OAQYLSRUSA-N 456.594 3.910 0 50 JHAA CC(C)N(C)C(=O)c1cn(CCc2ccccn2)cc(C(=O)NC2CCCCCCC2)c1=O 12160721 OQOWKJVOHILDSK-UHFFFAOYSA-N 452.599 3.809 0 50 JHAA CC[C@@]1(C2CCN(Cc3ccc4c(c3)CCO4)CC2)NC(=O)N(CCc2scnc2C)C1=O 12199663 NDABNIWSCCTZTO-VWLOTQADSA-N 468.623 3.542 0 50 JHAA Cc1ccccc1-c1cc(C(=O)N2CCN([C@@H]3CCc4ccccc4C3)CC2)cc(-n2cnnn2)c1 14883609 UFFFJHLRSJYEKT-AREMUKBSSA-N 478.600 3.953 0 50 JHAA CC[C@@H](NC(=O)[C@H]1CCCN(c2nc(C)c3ccc(S(C)(=O)=O)cc3n2)C1)c1cccs1 14957586 HEZBIDKDORFTAX-QFBILLFUSA-N 472.636 3.887 0 50 JHAA COc1ccccc1N1CCN(C(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccc(C)cc2)CC1 15835851 MXPLHDHOWSDBQJ-UHFFFAOYSA-N 497.592 3.687 0 50 JHAA COc1ccc(NC(=O)c2cc(NC(=O)[C@H]3CCCC[C@H]3C(=O)O)ccc2N2CCOCC2)cc1 15919244 AFVCZROIJVFCGB-LEWJYISDSA-N 481.549 3.614 0 50 JHAA O=C(CCCCC(=O)N1C(=O)OC[C@H]1Cc1ccccc1)N1C(=O)OC[C@H]1Cc1ccccc1 19865788 QADAWHJBFBCJBI-FGZHOGPDSA-N 464.518 3.727 0 50 JHAA Cc1nc2sccn2c1C(=O)N1CCCOc2cccc(c2)CC[C@H]2CCCCN2C(=O)C1 1857702356 JZTNMTKKKLWEPT-HXUWFJFHSA-N 466.607 3.943 0 50 JHAA O=c1[nH]c(=O)n(-c2ccc(Cl)cc2)c2c1C(C(F)(F)F)(C(F)(F)F)N=C(c1cccnc1)N2 8663488 NNUWIRYSSBZZDI-UHFFFAOYSA-N 489.763 3.766 0 50 JHAA CCOC(=O)c1c(NC(=O)CN(C)S(=O)(=O)c2ccc(Cl)cc2)sc2c1CCCC2 1124565 MYDOSFYZQSNDRL-UHFFFAOYSA-N 471.000 3.716 0 50 JHAA O=C(CN(Cc1ccc(Cl)cc1Cl)S(=O)(=O)c1ccccc1)NCc1ccncc1 1161225 ZKJHVBXJWOJWSY-UHFFFAOYSA-N 464.374 3.896 0 50 JHAA CCCCOC(=O)C1=C(N)N2C(=O)[C@@H](C)SC2=C(C(=O)OCC)[C@@H]1c1ccc(Cl)cc1 2504016 DREVKQGQUUGQSU-IUODEOHRSA-N 464.971 3.689 0 50 JHAA COc1ccc(C(=O)Nc2ccc3nc(SCC(=O)N4CCOCC4)sc3c2)cc1OC 2835453 BREMOKZDJCWRGA-UHFFFAOYSA-N 473.576 3.517 0 50 JHAA Cc1cc(S(=O)(=O)NCC(C)C)ccc1OCC(=O)Nc1ccc(Br)cc1F 2868877 JORJXOJHEHKMPA-UHFFFAOYSA-N 473.364 3.848 0 50 JHAA O=C1NC(=O)/C(=C\c2ccc(OCc3ccc(C(=O)O)cc3)c(I)c2)S1 2959287 GTHGZUHKLOOZHS-OVCLIPMQSA-N 481.267 3.892 0 50 JHAA COC(=O)COc1ccc(C(=O)COc2ccc(-c3ccccc3)cc2)c(OCC(=O)OC)c1 4290225 QINCHHVNVLTEBA-UHFFFAOYSA-N 464.470 3.719 0 50 JHAA CC(C)n1cc(C(=O)NC2CCCCCC2)c(=O)c(C(=O)N2CCN(c3ccccc3)CC2)c1 11786572 LMIWLMBRRLGYJU-UHFFFAOYSA-N 464.610 3.844 0 50 JHAA COCC(=O)N(C)[C@H](Cc1ccc(F)cc1)C1CCN(Cc2cccn2-c2ccccn2)CC1 11786716 QXNJUVOHKKBGNR-RUZDIDTESA-N 464.585 3.940 0 50 JHAA CSc1ccc(C[C@]2(CCC(=O)N(C)Cc3c(C)nc4ccccn34)CCC(=O)N2)cc1 11840871 AAZPZCMPGPYJCY-RUZDIDTESA-N 450.608 3.995 0 50 JHAA COc1ccc(CC(=O)NC[C@@H]2Cc3cc(-c4nc(C)cnc4C)cc(F)c3O2)cc1OC 11881633 LRJBGJHVPCOGMD-IBGZPJMESA-N 451.498 3.579 0 50 JHAA COc1cccc(C[C@H](C2CCN(C(=O)Cc3cscn3)CC2)N(C)C(=O)c2cccnc2)c1 12154469 RDSWTHZYPROBQC-XMMPIXPASA-N 478.618 3.711 0 50 JHAA COc1ccc(CCNC(=O)c2cn(C3CCCCC3)cc(C(=O)N3CCCC3)c2=O)cc1OC 12217798 BXIZSXRHNODXTE-UHFFFAOYSA-N 481.593 3.579 0 50 JHAA Cc1noc(C)c1CO[C@@H]1CN(Cc2ccc(Oc3ncccn3)cc2)CC(=O)N(CC(C)C)C1 14742237 FMORVDJKUAZFNA-HSZRJFAPSA-N 479.581 3.759 0 50 JHAA CO[C@H]1[C@H](NC(=O)c2ccncc2)c2ccccc2C12CCN(C(=O)c1ccc(C(C)=O)cc1)CC2 14888276 LYPAUATVYKIANZ-FTJBHMTQSA-N 483.568 3.958 0 50 JHAA CN(Cc1ccc2nccnc2c1)C(=O)C[C@]1(c2cccc(F)c2)CC(=O)N(C2CCCC2)C1=O 14953368 GLSKWNYQBHOYEE-HHHXNRCGSA-N 474.536 3.757 0 50 JHAA COc1ccc(NC(=O)C2CCN(C(=O)c3ncn4c3CO[C@H](c3ccc(OC)cc3)C4)CC2)cc1 169758776 WPTGGYMYLPKEQM-DEOSSOPVSA-N 490.560 3.663 0 50 JHAA O=C(c1ccc2c(c1)OCO2)N1CCCOc2cccc(c2)CC[C@@H]2CCCCN2C(=O)C1 1857699847 AIJDIDCPAPTBFL-NRFANRHFSA-N 450.535 3.654 0 50 JHAA C[C@H](C(=O)NC[C@H](NC(=O)[C@@H](C)n1cc(Cl)cn1)c1ccc2ccccc2c1)c1cnn(C)c1 1875340927 ZRERGMVKWSIJBV-MFEFFIJZSA-N 478.984 3.762 0 50 JHAA COc1ccc2cc1Oc1cc(ccc1O)CCC(=O)N[C@@H]1CN(Cc3c(C)noc3C)C[C@@H]21 1940194983 GROYMLNBAARUMS-LEWJYISDSA-N 463.534 3.828 0 50 JHAA Cc1ccc(C)c(N(CC(=O)Nc2ccccc2C(=O)NCc2ccccc2)S(C)(=O)=O)c1 2812753 XEPZAPMLTGCNAA-UHFFFAOYSA-N 465.575 3.638 0 50 JHAA CCCNC(=O)c1ccccc1NC(=O)c1ccccc1N(C)S(=O)(=O)c1ccccc1 2855523 VPZQNPHNKQPTAR-UHFFFAOYSA-N 451.548 3.904 0 50 JHAA Cc1cc(C)cc(N(CC(=O)NCCSc2ccccn2)S(=O)(=O)c2ccccc2)c1 6348667 SYCMOGYJCJZLKO-UHFFFAOYSA-N 455.605 3.802 0 50 JHAA CCn1c(-c2cccnc2)nc2cc(NC(=O)COC)cc(C(=O)N[C@@H](C)CCCC(C)(C)O)c21 12052057 JRZWAHMYSACACT-KRWDZBQOSA-N 481.597 3.763 0 50 JHAA CC(C)n1cc(C(=O)NC(C)(C)C)c(=O)c(C(=O)N2CCN(c3nc4ccccc4s3)CC2)c1 14962820 IGGNUZPTHKZCNF-UHFFFAOYSA-N 481.622 3.530 0 50 JHAA CC[C@H](C)NC(=O)c1cn(C2CCCC2)cc(C(=O)N2CCN(Cc3cccc(C)c3)CC2)c1=O 20448776 PLHNAYKOWPZTGE-NRFANRHFSA-N 478.637 3.758 0 50 JHAA C[C@H](NC(=O)c1ccc(CN2CCN(C/C=C/c3ccccc3)CC2)[nH]c1=O)c1cccs1 20783412 CXCBTGBUHZODFU-MRSBXDGLSA-N 462.619 3.758 0 50 JHAA C[C@H](CNC(=O)c1cnsn1)Oc1cccc(CN2CCN(c3cccc(Cl)c3)CC2)c1 55037158 MWGJMRMNYXPFSI-QGZVFWFLSA-N 472.014 3.711 0 50 JHAA COc1ccc(Cl)cc1NC(=O)[C@H](Cc1ccccc1)N1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O 100870452 HMOBMRSERGNOHC-RLAAWKOZSA-N 450.922 3.706 0 50 JHAA Cc1csc(=O)n1CC(=O)OCC(=O)N1N=C2/C(=C\c3ccco3)CCC[C@@H]2[C@@H]1c1ccco1 229645129 XLWQKRODWPTBNO-AOPYPYPFSA-N 481.530 3.771 0 50 JHAA O=C1[C@@H]2[C@@H](N=NN2CC(=O)N2N=C(c3ccc(OC(F)F)cc3)C[C@H]2c2ccccc2)C(=O)N1c1ccccc1 239038425 DDNBIKIMHZHHII-CAOCKLPOSA-N 544.518 3.959 0 50 JHAA COc1cc2cc(CNCCn3nc(C)cc3C)c(=O)n(Cc3ccc(C)cc3)c2cc1OC 299795034 JHVPOCPACUMWNR-UHFFFAOYSA-N 460.578 3.979 0 50 JHAA O=C(COC(=O)[C@H]1C[C@@H]1c1ccc2ccccc2c1)NC(=O)Nc1ccc2c(c1)OCCCO2 731269696 LLUWMJKWIOGNPW-RTWAWAEBSA-N 460.486 3.996 0 50 JHAA COCCCn1c(C)cc(O)c([C@@H](CC(=O)OC)c2ccccc2OCc2ccccn2)c1=O 824396437 MWKTUCCYQQTPJX-NRFANRHFSA-N 466.534 3.568 0 50 JHAA CCOC(=O)Nc1scnc1C(=O)Nc1cc(Cl)c(NS(C)(=O)=O)c(Cl)c1 1857531089 DJLREXVCRIPKIM-UHFFFAOYSA-N 453.329 3.642 0 50 JHAA O=S(=O)(c1ccccc1C(F)(F)F)N1CCN(c2ccccc2OC[C@@H]2C[N@@]2CC2CC2)CC1 1875385183 NXYKHTQVKROTSM-ADXZGYQBSA-N 495.567 3.689 0 50 JHAA COc1ccc([C@@H](C)NC(=O)[C@H]2CCCN2C(=O)[C@H]2CC(=O)N(c3cc(Cl)ccc3OC)C2)cc1 2325852851 WHXBPCYMWHZZFF-PLMTUMEDSA-N 499.995 3.579 0 50 JHAA CCOc1ccc(N(CC(=O)Nc2ccccc2C(=O)OC)S(=O)(=O)c2ccccc2)cc1 912931 JIXVIJUSKFANPU-UHFFFAOYSA-N 468.531 3.706 0 50 JHAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3c(C)[nH]c4ccccc34)c(=O)n2[C@@H]1c1cccs1 1064024 QJKWCZUJLJYUNN-JAORQVBISA-N 463.584 3.650 0 50 JHAA Cc1cc(C)c2nc(-c3ccccn3)cc(C(=O)NCCc3ccc(S(N)(=O)=O)cc3)c2c1 1073617 RNFIGXQSDZBODZ-UHFFFAOYSA-N 460.559 3.534 0 50 JHAA CCn1c(SCC(=O)Nc2ccc(C(=O)O)cc2)nnc1[C@H](C)NC(=O)c1cccc(C)c1 2838583 BLSFCTZMWUGRMM-HNNXBMFYSA-N 467.551 3.526 0 50 JHAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Cl)ccc3O)c(=O)n2[C@@H]1c1ccc(Cl)cc1 2992684 AZRWVQLSHCOMMO-ZMUHTPIZSA-N 489.380 3.811 0 50 JHAA COc1ccc(CCNC(=O)CN(Cc2ccc(C)cc2)S(=O)(=O)c2ccc(C)cc2)cc1 3004425 GGYLZRMFCDYBJE-UHFFFAOYSA-N 466.603 3.862 0 50 JHAA Cc1ccc(S(=O)(=O)Nc2ccncc2)c(C)c1N(C)S(=O)(=O)c1ccc(Cl)cc1 8659799 XYUMIKMGIGGVKG-UHFFFAOYSA-N 465.984 3.978 0 50 JHAA CCOC(=O)c1ccc(NC(=O)CN2C(=O)S/C(=C\c3ccc(OC)c(OC)c3)C2=O)cc1 9075416 MZQAYZOTSVLGHK-UNOMPAQXSA-N 470.503 3.556 0 50 JHAA CCC(CC)C(=O)N1CCc2c(sc(S(=O)(=O)Nc3ccccc3C)c2C(=O)OC)C1 12246633 KHTJDTCZNGRTSF-UHFFFAOYSA-N 464.609 3.965 0 50 JHAA Cn1c(COc2cccc(C(F)(F)F)c2)nnc1SCc1cc(=O)n2ccsc2n1 13330602 ANWBJMRLSJJSGY-UHFFFAOYSA-N 453.471 3.775 0 50 JHAA O=C1CN(C(=O)CCc2ccncc2)C[C@@H](OCc2cccc(F)c2)CN1CCc1ccccc1 14749114 LUOGZZQYVJVXRH-SANMLTNESA-N 475.564 3.652 0 50 JHAA COC(=O)c1c(OC[C@@H]2CCCCO2)cc(=O)n2c1CCN(Cc1ccccc1C(F)(F)F)CC2 20778020 LBGJSUPOYNDCFG-SFHVURJKSA-N 494.510 3.660 0 50 JHAA CCCCCCOc1ccc(N2C(=O)C[C@@H](N3CCN(Cc4ccc5c(c4)OCO5)CC3)C2=O)cc1 23006864 OYYLCTFBSWRSBO-XMMPIXPASA-N 493.604 3.824 0 50 JHAA CCn1nc(C(=O)N2CCCCC2)c2c1CC[C@@H](N1CCN(C3C4CC5CC(C4)CC3C5)CC1)C2 23353929 IHBPTZQMSNNFJX-RLUSWHHOSA-N 479.713 3.829 0 50 JHAA COC(=O)[C@@H]1C[C@@H](NC(=O)c2cc(C)nc3ccccc23)CN1Cc1ccc(OC)c(C)c1C 55109310 ROKKUTVYOJNZEF-YKSBVNFPSA-N 461.562 3.715 0 50 JHAA CCOc1cc(CN(C)Cc2nnc(SCc3ccccn3)n2C[C@H]2CCCO2)ccc1O 55182545 UBYDILLAHRRMHZ-HXUWFJFHSA-N 469.611 3.881 0 50 JHAA CCOc1ccc(CC(=O)N[C@@H]2CCN(c3cc(-c4ccc(F)cc4)n[nH]3)C2)cc1OCC 169754087 UFNKUHUMPIBGIA-HXUWFJFHSA-N 452.530 3.951 0 50 JHAA O=C(c1ccc(N2C(=O)[C@@H]3CC=CC[C@H]3C2=O)cc1)c1ccc(N2C(=O)[C@@H]3CC=CC[C@H]3C2=O)cc1 239433201 XIXNZZFQOBPTIO-MOUTVQLLSA-N 480.520 3.829 0 50 JHAA Cc1nn(C)cc1CN(C)[C@@H](Cc1ccccc1F)C1CCN(Cc2ccc(CO)o2)CC1 299801577 ZHVIQCXWLILOFD-SANMLTNESA-N 454.590 3.908 0 50 JHAA CCOC(=O)CC[C@@]12CCC(=O)N1c1cc(F)c(F)cc1-c1nc(=O)c(-c3ccc(F)cc3)nn12 408525766 CUTRWQZONIHRPY-DEOSSOPVSA-N 484.434 3.526 0 50 JHAA COc1ccc(Br)c(CN(C)C(=O)c2ccc(Br)c(S(C)(=O)=O)c2)c1 1875327763 KJLNRKCZULIWSS-UHFFFAOYSA-N 491.201 3.896 0 50 JHAA CC(C)(C)NS(=O)(=O)C1(CNc2ccnc3cc(I)ccc23)CC1 2325861718 YTHCDWIOFLTBDL-UHFFFAOYSA-N 459.353 3.502 0 50 JHAA COc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC[C@@H]2CCCO2)ccc1OCc1ccccc1 861182 RHQYAUVCXMTPTI-CVDCTZTESA-N 452.507 3.624 0 50 JHAA biogenic CCOC(=O)c1c(NC(=O)COC(=O)c2cn(CC)c3nc(C)ccc3c2=O)sc2c1CCCC2 904352 NNWHBSQHIOENLG-UHFFFAOYSA-N 497.573 3.637 0 50 JHAA O=C(Cc1ccccc1)N[C@@H](NC(=S)Nc1ccccc1C(=O)O)C(Cl)(Cl)Cl 939603 QXWJJZYDFRPTLC-INIZCTEOSA-N 460.770 3.726 0 50 JHAA CCn1c(SCC(=O)Nc2ccccc2F)nnc1[C@@H](C)NC(=O)c1ccc(OC)cc1 1067030 JFPLFOVPSAYXLU-CQSZACIVSA-N 457.531 3.668 0 50 JHAA CCc1ccccc1N(CC(=O)Nc1ccc2c(c1)OCCO2)S(=O)(=O)c1ccccc1 1126198 RBFCQPFOPGVBAI-UHFFFAOYSA-N 452.532 3.854 0 50 JHAA O=C(COc1ccc(Br)cc1)NC(=S)Nc1ccc(N2CCOCC2)c(Cl)c1 1148417 OLCYCVKPMYHHED-UHFFFAOYSA-N 484.803 3.831 0 50 JHAA CCN(CC)S(=O)(=O)c1cc(C(=O)Nc2ccc(I)cc2)ccc1C 1162326 DLTHXRUEAIFWRO-UHFFFAOYSA-N 472.348 3.882 0 50 JHAA CC(C)(C)OC(=O)N[C@H]1C[C@H](C(=O)O)N(C(=O)OCC2c3ccccc3-c3ccccc32)C1 2385642 FJEXPICLVWOJSE-YCRPNKLZSA-N 452.507 3.988 0 50 JHAA Cc1cc(I)ccc1NC(=O)CSc1ncn(-c2ccccc2)n1 2846578 BKVGXAKCYPSIRV-UHFFFAOYSA-N 450.305 3.911 0 50 JHAA O=C(CN(CCc1ccccc1)S(=O)(=O)c1ccc(Cl)cc1)Nc1ccc2c(c1)OCCO2 2891901 QRVSDCUSHBWYRD-UHFFFAOYSA-N 486.977 3.983 0 50 JHAA Cc1ncc2c(c1CNC(=O)CSc1ccccc1)CCN(C(=O)c1cc(C(C)C)n[nH]1)C2 11911489 HMSPQPUYZSBEDH-UHFFFAOYSA-N 463.607 3.844 0 50 JHAA Cc1cnc(-n2ncc(C(=O)N3CCC(N4CCC(O)CC4)CC3)c2C2CC2)nc1-c1cccs1 12150460 KVFSDKPXHLUWCE-UHFFFAOYSA-N 492.649 3.638 0 50 JHAA CN(Cc1cscn1)C(=O)c1nn(CC2CC2)c2c1CN(C(=O)c1cc3ccccc3n1C)CC2 14535460 RHYSBTVCNROVNA-UHFFFAOYSA-N 488.617 3.712 0 50 JHAA CCn1nc(C(=O)N2CCOCC2)c2c1CC[C@@H](NCC1(c3ccccc3)CCCCC1)C2 14537393 YHYYDONQDJOPOU-JOCHJYFZSA-N 450.627 3.724 0 50 JHAA COc1ccc(-c2noc(CC3CCN(C(=O)Cc4ccc(OC)c(OC)c4)CC3)n2)cc1 169754748 AMXSWTSHPLFWIZ-UHFFFAOYSA-N 451.523 3.786 0 50 JHAA O=C(CN1C(=O)N[C@@H](c2ccc(Cl)cc2)C2=C1COC2=O)Nc1cccc(Br)c1 169764790 PKTZCDWJMATMNS-SFHVURJKSA-N 476.714 3.618 0 50 JHAA Cc1cccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@@H]5CC=C[C@@H](C)[C@H]5C4=O)cc3)CC2=O)c1 239165337 NZJRLQDUAODRDX-HGEDTPFNSA-N 458.514 3.655 0 50 JHAA COc1cc([C@@H]2C3=C(O)N(C(C)=O)CC3=Nc3cccc4c3c2cn4C(C)C)ccc1OCC(N)=O 409413410 CXTZXCAZOKTDMG-DEOSSOPVSA-N 488.544 3.945 0 50 JHAA CC1CCN([C@H](CNC(=O)c2sccc2S(=O)(=O)N2CCCC2)c2cccs2)CC1 497981041 GSYJPAFOZVCOBV-QGZVFWFLSA-N 467.682 3.797 0 50 JHAA Cn1c([C@H]2CCCN2C(=O)CN2C(=O)N[C@@](C)(c3ccc4ccccc4c3)C2=O)nc2ccccc21 743653624 RTNGOUWRCCGXIK-LXFBAYGMSA-N 481.556 3.857 0 50 JHAA CCOC(=O)c1c(NC(=S)NC(=O)c2c(Br)c(C)nn2C)sc2c1CCCC2 650144 KABJGCZJYCOOTH-UHFFFAOYSA-N 485.429 3.735 0 50 JHAA O=C1c2ccc(Oc3ccc4c(c3)C(=O)N(c3ccncc3)C4=O)cc2C(=O)N1c1ccncc1 819802 DIJQVKKCTBWZJB-UHFFFAOYSA-N 462.421 3.870 0 50 JHAA COC(=O)c1ccccc1NC(=O)c1ccc(N(C)S(=O)(=O)c2ccc(OC)cc2)cc1 1110700 DAMULXFMSWYGIF-UHFFFAOYSA-N 454.504 3.559 0 50 JHAA Cc1cc(C)c(S(=O)(=O)N2CCN(C(=O)c3cccc(Br)c3)CC2)c(C)c1 1118223 GHEBFXOZZHQLHH-UHFFFAOYSA-N 451.386 3.521 0 50 JHAA Cc1ccc(OCC(=O)Nc2ccc(S(=O)(=O)Nc3cc(C)on3)cc2)c(Br)c1 1167466 OQLNVFKKZNPSBD-UHFFFAOYSA-N 480.340 3.872 0 50 JHAA COC(=O)c1c(NC(=O)COc2ccccc2Br)sc2c1[C@H](C(=O)OC)CC2 1768755 RKMHUITXWLQPMY-SNVBAGLBSA-N 468.325 3.518 0 50 JHAA CCc1ccccc1-n1c(S)nnc1CSc1nnc(-c2ccn(C)n2)n1C[C@H]1CCCO1 2793338 SFMFZHNRNFRTGZ-MRXNPFEDSA-N 482.639 3.582 0 50 JHAA O=C(c1cc(-c2cccs2)cc(-n2cnnn2)c1)N1CCN([C@@H]2CCc3ccccc3C2)CC1 11868142 BLBLQDAMLCVJRP-HSZRJFAPSA-N 470.602 3.706 0 50 JHAA CCOC(=O)c1cnn(-c2ccc3c(c2)OCCO3)c1CN1CCC(O)(c2ccc(Cl)cc2)CC1 12329686 RRKKZWTUTQIDFN-UHFFFAOYSA-N 497.979 3.957 0 50 JHAA Cc1ccc(C(=O)COC(=O)c2cccc(N3C(=O)[C@@H]4[C@H]5C=C[C@@H]([C@@H]6C[C@H]56)[C@H]4C3=O)c2)cc1C 239235913 WYWSVRPYAIQZIA-JKNIEJROSA-N 455.510 3.901 0 50 JHAA CCCCOc1ccc(-c2nc3sc(=Cc4cc(OC)c(OC)c(OC)c4)c(=O)n3n2)cc1 254877947 OXEVKZQDFBCKMA-UHFFFAOYSA-N 467.547 3.570 0 50 JHAA Cn1cc(C[C@H](NC(=O)OC(C)(C)C)C(=O)Nc2ccc3c(c2)NC(=O)CO3)c2ccccc21 263588586 VZOUWNAEGFEWPW-IBGZPJMESA-N 464.522 3.584 0 50 JHAA O=C(CC[C@H]1NC(=O)c2ccccc2NC1=O)N[C@H]1CCCc2c1[nH]c1c(Cl)cccc21 886025643 PKEFZGMXZUYPTE-RBUKOAKNSA-N 450.926 3.846 0 50 JHAA COc1ccc(-c2oc3cc4c(cc3c2CC(=O)NCC(=O)Nc2nccs2)OCO4)cc1 1857526396 DXBAATYEGOBCLH-UHFFFAOYSA-N 465.487 3.591 0 50 JHAA O=C([C@H]1[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C(=O)N(Cc5ccccc5)C(=O)[C@@H]43)[C@H]12)N1CC(CCc2ccccc2)C1 1875329319 QGLWZXDGGZJDSQ-LLFLCJCOSA-N 466.581 3.557 0 50 JHAA Cc1ccc(OCC(=O)NS(=O)(=O)c2csc(-c3ccccc3)n2)c2c1[C@@H](C)CC2=O 1875362847 WDGIKFUCPBGPPE-AWEZNQCLSA-N 456.545 3.692 0 50 JHAA COC(=O)c1ccccc1NC(=O)CN(c1ccccc1F)S(=O)(=O)c1ccc(C)cc1 1207570 PASMDQYWJUAXJF-UHFFFAOYSA-N 456.495 3.755 0 50 JHAA O=C(COc1ccc(Cl)cc1Cl)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1 2707046 DEASMXJXUAEZSZ-UHFFFAOYSA-N 453.307 3.602 0 50 JHAA CCOC(=O)c1c(NC(=O)CSc2nnc(Cn3nccc3C)o2)sc2c1CC[C@H](C)C2 2809272 KQVOCLLEIJRPQY-LBPRGKRZSA-N 475.596 3.717 0 50 JHAA O=C(c1cccc(Br)c1)N1CCN(c2cnn(-c3ccccc3)c(=O)c2Cl)CC1 2856113 KRLHGIKPDMVBBC-UHFFFAOYSA-N 473.758 3.611 0 50 JHAA COC(=O)c1ccccc1NC(=O)CCS(=O)(=O)c1nc(-c2cccs2)cc(C(F)(F)F)n1 2891135 UUZDXJQFHLQDMC-UHFFFAOYSA-N 499.492 3.813 0 50 JHAA CCN(CC)S(=O)(=O)c1ccc(OC)c(NC(=O)c2ccccc2I)c1 9136257 OULHXOYBJCNFPR-UHFFFAOYSA-N 488.347 3.583 0 50 JHAA Cc1ncc2c(c1CNC(=O)c1ccsc1)CCN(C(=O)c1ccccc1-n1cccn1)C2 11970165 RWQXINQQUYWFMU-UHFFFAOYSA-N 457.559 3.766 0 50 JHAA Cc1ncc2c(c1CNC(=O)/C=C/c1cccs1)CCN(C(=O)[C@@H]1CC(=O)OC13CCCCC3)C2 12079554 IETSTCGAYMSZMV-MNQSQUENSA-N 493.629 3.932 0 50 JHAA O=C(NCc1ccccc1)c1cn(C2CC2)cc(C(=O)NCc2ccc(OC(F)(F)F)cc2)c1=O 12455741 DHIODRQAHKDGRY-UHFFFAOYSA-N 485.462 3.942 0 50 JHAA Cc1nc(N2CCC(C(=O)NCC(C)(C)N3CCOCC3)CC2)nc2ccc(C(C)C)cc12 14980065 SNOWBNLQMJXUGG-UHFFFAOYSA-N 453.631 3.505 0 50 JHAA COCCn1cc(C(=O)NCC2(c3ccccc3)CCCC2)c(=O)c(C(=O)N2CCC[C@@H](C)C2)c1 15070173 NQBNUJKPJVXIPU-OAQYLSRUSA-N 479.621 3.609 0 50 JHAA CNCc1ccc(-c2cc(-c3nc(-c4ccc(S(=O)(=O)C(C)C)cc4)cnc3N)on2)cc1 96170459 JZCWLJDSIRUGIN-UHFFFAOYSA-N 463.563 3.949 0 50 JHAA investigational COc1ccccc1C(=O)N[C@H](C(=O)N[C@@H](C)[C@H]1CCCN(C(=O)OC(C)(C)C)C1)C(C)C 239352107 ABBVEZQSMKWCLY-WFXMLNOXSA-N 461.603 3.601 0 50 JHAA C[C@H](OC(=O)c1nnc(O)c2ccccc12)C(=O)Nc1nc(-c2ccc(F)c(F)c2)cs1 745883828 NFOZTVOUYWKCFM-JTQLQIEISA-N 456.430 3.921 0 50 JHAA C[C@@]1(c2ccc3ccccc3c2)NC(=O)N(CC(=O)N2CCC([C@@H]3C(=O)Nc4ccccc43)CC2)C1=O 1326628527 GFRNOXOHUIWBLB-SVEHJYQDSA-N 496.567 3.581 0 50 JHAA O=C(Oc1cccc(-c2cnc3ccccc3n2)c1)c1cccc(S(=O)(=O)N2CCOCC2)c1 837396 CVKBSQSJACCWSC-UHFFFAOYSA-N 475.526 3.537 0 50 JHAA Cc1ccccc1CN(c1ccc(C(=O)Nc2ccc3c(c2)OCCO3)cc1)S(C)(=O)=O 983208 QYTMJZSFGOABKT-UHFFFAOYSA-N 452.532 3.985 0 50 JHAA COc1ccc(C(=O)COC(=O)c2ccc3c(c2)C(=O)N(c2cccc(C(C)=O)c2)C3=O)cc1 990598 HHWJNSYWOYRAKU-UHFFFAOYSA-N 457.438 3.738 0 50 JHAA Cc1ccc(NC(=O)CSc2nnc(CNC(=O)c3ccc(Br)cc3)n2C)cc1 1111625 KOFUZEXVGQKBNC-UHFFFAOYSA-N 474.384 3.547 0 50 JHAA O=C(CN(c1cc(Cl)ccc1Cl)S(=O)(=O)c1ccccc1)NCc1ccccn1 6244972 JBCOJUHPSKFPJI-UHFFFAOYSA-N 450.347 3.900 0 50 JHAA CC(C)c1nn2c(=O)cc(COC(=O)c3cccc(NC(=O)c4cccs4)c3)nc2s1 8607187 MCPCXXVRXDYWQF-UHFFFAOYSA-N 454.533 3.945 0 50 JHAA Cc1ccc(S(=O)(=O)N(CC(=O)N2CCN(c3ccccc3F)CC2)Cc2ccccc2F)cc1 9845860 JZBXFCBVZNAWAJ-UHFFFAOYSA-N 499.583 3.813 0 50 JHAA CCc1nc2cc(C(=O)N(C)CC3CCN(C)CC3)cc(NC(=O)c3ccccc3OC)c2n1C 11789615 LXVBIMIUILXZFC-UHFFFAOYSA-N 477.609 3.810 0 50 JHAA C[C@H](NC(=O)C1CCN(C)CC1)c1nnc2n1CCN(Cc1ccc(-c3ccccc3Cl)o1)CC2 11974099 YKHWLDHRIYPFQA-SFHVURJKSA-N 497.043 3.769 0 50 JHAA CCn1c(-c2cccnc2)nc2cc(NC(=O)COC)cc(C(=O)N[C@H](C)CCCC(C)(C)O)c21 12052059 JRZWAHMYSACACT-QGZVFWFLSA-N 481.597 3.763 0 50 JHAA CC(C)(C)C(=O)N1CCN([C@@H](CNS(=O)(=O)c2ccc(Cl)cc2)c2ccccc2)CC1 12381281 KDDQUGOHJLPBIV-NRFANRHFSA-N 464.031 3.550 0 50 JHAA COc1cc(CN(C(=O)C(C)C)[C@H]2CCCCNC2=O)ccc1OCCc1scnc1C 12513296 GKXSVPRXQRBLGH-IBGZPJMESA-N 459.612 3.735 0 50 JHAA COc1cccc(CO[C@@H]2CN(CCc3ccccc3)C(=O)CN(C(=O)CCc3ccccn3)C2)c1 14542710 KYQRLFRUDVDKKD-HHHXNRCGSA-N 487.600 3.522 0 50 JHAA O=C([C@H]1CC=CCC1)N1CCC([C@@]2(Cc3ccc(F)cc3)NC(=O)N(CC3CC3)C2=O)CC1 14889402 YXRKQOZNNUCOQE-RXFWQSSRSA-N 453.558 3.664 0 50 JHAA C[C@@H](C(=O)N1CCC([C@]2(CCc3ccccc3)NC(=O)N(CCN(C)C)C2=O)CC1)c1ccccc1 14971732 DSBIXAPRVXOUNI-MNNSJKJDSA-N 490.648 3.514 0 50 JHAA COc1ccc(CCn2cc(C(=O)NCc3ccc(C)o3)c(=O)c(C(=O)N3CCCC[C@@H]3C)c2)cc1 15070737 AGPSEDWRFBPPOK-IBGZPJMESA-N 491.588 3.946 0 50 JHAA O=C1NC(=O)[C@@](CCCc2ccccc2)(C2CCN(C(=O)c3ccc4ccccc4n3)CC2)N1 20204024 PCUPSHOJALLVQO-HHHXNRCGSA-N 456.546 3.688 0 50 JHAA Cc1cc(OC(=O)c2cccc(N3C(=O)[C@@H]4[C@H]5C=C[C@@H]([C@@H]6C[C@@H]56)[C@H]4C3=O)c2)cc2oc(=O)ccc12 245328250 UPRNVWIIHVNBRL-BFOXXBLFSA-N 467.477 3.878 0 50 JHAA biogenic COC(=O)C[C@H]1c2cc(OC)c(OC)cc2CCN1C(=O)/C=C/c1cc(Cl)c2c(c1)OCCO2 1875254578 VFWHKKKDOJZHDW-PXPVJAHISA-N 487.936 3.831 0 50 JHAA COc1ccc(COC(=O)C2=C(C)NC(=O)N[C@@H]2c2cc(Br)c(O)c(OC)c2)cc1 706482 CDCQKOBNFOJGJA-GOSISDBHSA-N 477.311 3.543 0 50 JHAA COC(=O)c1ccccc1NC(=S)N[C@@H](NC(=O)c1ccccc1)C(Cl)(Cl)Cl 1050787 PDDHLTMLYXUJKE-MRXNPFEDSA-N 460.770 3.886 0 50 JHAA Cc1cccc(NC(=O)c2cc(NC(=O)[C@H]3CC=CC[C@@H]3C(=O)O)ccc2N2CCOCC2)c1 1123866 ACWYHAKFRZJNKM-SFTDATJTSA-N 463.534 3.689 0 50 JHAA O=c1c2ccccc2nc(SCc2cc(=O)n3ccccc3n2)n1C[C@@H]1COc2ccccc2O1 1126633 IULRAFRGPWTFQG-GOSISDBHSA-N 484.537 3.537 0 50 JHAA CCOC(=O)C1=C(CSc2nc3ccccc3c(=O)n2C)N(CC)C(=O)N[C@@H]1c1ccccc1 2732856 UOOVUJUUQUDWKR-OAQYLSRUSA-N 478.574 3.629 0 50 JHAA COc1ccccc1OCc1ccc(C(=O)n2nc(C)c(I)c2C)o1 2768467 XWCSDLCSIIFUEV-UHFFFAOYSA-N 452.248 3.974 0 50 JHAA Cc1oc(-c2ccc(Cl)cc2)nc1CN1CCC(C(=O)NCCCN2CCCC2=O)CC1 6578064 QXCKELPWWNOBQA-UHFFFAOYSA-N 458.990 3.644 0 50 JHAA COC(=O)c1c(S(=O)(=O)Nc2ccccc2C)sc2c1CCN(C(=O)[C@H]1CC=CCC1)C2 11783379 FFDXYNXKDXVZTM-INIZCTEOSA-N 474.604 3.885 0 50 JHAA O=C(Nc1cnn(-c2ccc(C(=O)N3CCC([C@@H](O)c4cccs4)CC3)cc2)c1)C1CCOCC1 11813909 BMPFOTGSEZZXIF-XMMPIXPASA-N 494.617 3.885 0 50 JHAA CC[C@H]1CCCCN1C(=O)C[C@@]1(c2ccccc2)CC(=O)N(CCCOc2cccnc2)C1=O 11913324 AEFBCEHJRQUTSN-CUNXSJBXSA-N 463.578 3.729 0 50 JHAA COC(=O)c1ccc(CNCC[C@@H]2CCC(=O)N2CC2(c3ccccc3)CCOCC2)cc1 12041601 GGTXYIBJMRNREG-DEOSSOPVSA-N 450.579 3.692 0 50 JHAA O=C(Nc1ccccc1Br)N1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1 13746536 XIYUOWNYJXMIRF-UHFFFAOYSA-N 464.794 3.702 0 50 JHAA C[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(NS(=O)(=O)c3ccc(Br)cc3)cc2)C1 13949169 IQMDSNDHBSSGSH-HUUCEWRRSA-N 487.441 3.917 0 50 JHAA COc1ccc(CCN2C(=O)N(C)C(=O)C23CCN(Cc2nc4ccccc4s2)CC3)cc1 14534388 SUMPUMWSCFYGCZ-UHFFFAOYSA-N 464.591 3.776 0 50 JHAA Cc1cc(-c2ccnc(-n3ncc(C(=O)N4CCN(c5ccccc5O)CC4)c3C)n2)c(C)s1 14993762 TVQBXBOPYPWFBK-UHFFFAOYSA-N 474.590 3.984 0 50 JHAA Cc1cc(Cl)c(S(=O)(=O)NCCc2ccccc2)cc1OCC(=O)NC1CCCCC1 16345328 QKPMAQUPRCOLHQ-UHFFFAOYSA-N 465.015 3.997 0 50 JHAA NC(=O)NC(c1ccc(I)cc1)c1ccc(I)cc1 16671093 YXFDIWWKXGGBTM-UHFFFAOYSA-N 478.071 3.654 0 50 JHAA COC(=O)c1ccc(CN2CC[C@@H](N3CCN([C@H]4CCc5ccccc5C4)CC3)CCC2=O)cc1 19938886 TVZFFLROFCOLCE-SVBPBHIXSA-N 475.633 3.529 0 50 JHAA Cc1cnc(SCCN2CCOCC2)nc1[C@@H]1CCCN(Cc2cc3c(cc2Cl)OCO3)C1 20777721 BAPDSWROLMOJFY-GOSISDBHSA-N 491.057 3.971 0 50 JHAA Cc1nn(-c2ccc(N3CCOCC3)nn2)c2c1[C@@H](c1ccc(OCc3ccccc3)cc1)CC(=O)N2 65363819 XUZDDGHRUAYSHB-HSZRJFAPSA-N 496.571 3.860 0 50 JHAA CCOc1cc(S(=O)(=O)N2CCN(c3cccc(C)c3C)CC2)ccc1Br 170623982 GKWDZBNWTGFAES-UHFFFAOYSA-N 453.402 3.976 0 50 JHAA Cc1cc(C)cc(N2C[C@H](C(=O)Oc3cccc(N4C(=O)[C@H]5[C@H](C)C=CC[C@H]5C4=O)c3)CC2=O)c1 226402651 CZOBSWUTGMTUCH-ZGVGPVMVSA-N 472.541 3.964 0 50 JHAA O=C(Nc1nc2cc3c(cc2s1)OCCCO3)[C@@H]1CCCCN1S(=O)(=O)c1ccccc1 489331741 SFIQCCXORVVANV-KRWDZBQOSA-N 473.576 3.640 0 50 JHAA O=C1/C(=C\Nc2nc3ccccc3n3nnnc23)c2ccccc2C(=O)N1c1ccccc1Cl 747826480 JHIHHPMLJWYJFF-SSZFMOIBSA-N 467.876 3.966 0 50 JHAA O=C(NC[C@@H]1CCCN(C(=O)NCc2ccc(OCC(F)(F)F)nc2)C1)Nc1cccc(F)c1 1875342188 BWIXQKODKDCQQV-INIZCTEOSA-N 483.466 3.905 0 50 JHAA COc1cc(C(=O)N2CCCCNC(=O)C[C@@H](c3ccccc3)NCCC2)nc2ccccc12 2356160290 LFZPUOVOTVQMCB-QHCPKHFHSA-N 460.578 3.707 0 50 JHAA COc1ccc(N2CN(S(=O)(=O)c3ccc(NC(C)=O)cc3)c3nc4ccccc4nc32)cc1 636314 NJYQNQSLXGKGIL-UHFFFAOYSA-N 475.530 3.901 0 50 JHAA COc1cc([C@@H]2CC(=O)N(c3cccc(Br)c3)C3=C2C(=O)OC3)cc(OC)c1OC 1427651 PUAOAAXIBXQJAW-HNNXBMFYSA-N 474.307 3.806 0 50 JHAA COc1ccc(C)cc1NC(=O)CN(c1ccc(OCc2ccccc2)cc1)S(C)(=O)=O 2873782 IVSJKVYMNBZKQZ-UHFFFAOYSA-N 454.548 3.987 0 50 JHAA COc1ccccc1O[C@H](C)C(=O)Nc1sc2c(c1C(=O)NCc1cccnc1)CCC2 8846289 JZNDWIBXJCCFEZ-OAHLLOKOSA-N 451.548 3.976 0 50 JHAA C[C@@H]1CCCN(Cc2cc(-c3ccc4c(c3)OCO4)ccc2OCC(=O)N2CCOCC2)C1 11841572 SGOXLJSSMFTDHY-LJQANCHMSA-N 452.551 3.552 0 50 JHAA COc1ccc(CN2C(=O)c3cccc(N4CCC(C(=O)N5CCC[C@H](C)C5)CC4)c3C2=O)cc1 12035823 RCKMONFZZMWTAN-IBGZPJMESA-N 475.589 3.966 0 50 JHAA O=C(C[C@@]1(c2cccc(F)c2)CC(=O)N(Cc2cccnc2)C1=O)N1CC[C@@H](c2ccc(F)cc2)C1 12152398 HCMMIDGMLHIRGH-PIKZIKFNSA-N 489.522 3.963 0 50 JHAA Cc1ccc(C(=O)NCCCOc2ccc(CN3CCN(c4ccccn4)CC3)cc2)s1 12191357 OBAYZLCCOCDLKY-UHFFFAOYSA-N 450.608 3.973 0 50 JHAA CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(C)cc3)c(=O)n2[C@H]1c1ccccc1Cl 13893582 GEVYHWGLIQYWNK-YMFQVDJJSA-N 452.963 3.760 0 50 JHAA Cc1nc2ccccc2n1CCC(=O)N1CC(=O)N(C2CCCCC2)C[C@@H](OCc2cccnc2)C1 14534710 RJAQMPVQMZGSLX-DEOSSOPVSA-N 489.620 3.719 0 50 JHAA O=C1N(Cc2ccccn2)C(=O)C2(CCN(Cc3ccc(O)cc3)CC2)N1Cc1ccccc1 14540481 RKSMGWHHQZONQF-UHFFFAOYSA-N 456.546 3.786 0 50 JHAA O=C(NCCc1ccccc1)[C@@H]1C[C@@H](n2cnnn2)CN1Cc1cccc(Oc2ccccc2)c1 14992808 VDARXKLXNDMZST-BVAGGSTKSA-N 468.561 3.640 0 50 JHAA CC(C)n1cc(C(=O)NCc2ccccc2)c(=O)c(C(=O)N(C)Cc2ccc(-n3cccn3)cc2)c1 15069093 FKYOBLXJVSZNQG-UHFFFAOYSA-N 483.572 3.817 0 50 JHAA CO[C@@H]1O[C@H](COC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1 16943155 XJKNQPQTQXKNOC-DVAKJLRASA-N 476.481 3.666 0 50 JHAA biogenic,in-vitro CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(Br)cc23)c1F 72115182 TVFGCDQPUZGXMQ-UHFFFAOYSA-N 458.284 3.986 0 50 JHAA in-vitro COc1cc([C@H](CC(=O)Nc2cccc(F)c2)c2c(O)cc(C)oc2=O)cc(OC)c1OC 253471594 VTECIFNNFWVDJG-KRWDZBQOSA-N 457.454 3.979 0 50 JHAA COCCCn1c(C)cc(O)c([C@@H](CC(=O)OC)c2ccc(-c3ccc(C(=O)OC)cc3)o2)c1=O 824396630 YHYRLAAMPWTGRU-IBGZPJMESA-N 483.517 3.640 0 50 JHAA biogenic O=C(N[C@H]1CCCc2ccoc21)[C@H]1CCCCN1S(=O)(=O)c1ccc(Br)s1 1875345114 SFZCAIWXCPWBES-UONOGXRCSA-N 473.414 3.841 0 50 JHAA Cc1ccc(NC(=O)CCc2c(C)nc3nc(=N)[nH]n3c2C)cc1Nc1nccc(-c2cccnc2)n1 1875350924 FPPBULXKIHVICG-UHFFFAOYSA-N 494.563 3.629 0 50 JHAA CCOC(=O)c1cc(N[C@@H]2CCc3cc(Br)ccc3NC2=O)c2ccncc2n1 2325840099 OYAFTEUDWHPTFU-MRXNPFEDSA-N 455.312 3.934 0 50 JHAA COc1cccc([C@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C\c4cccs4)c(=O)n32)c1 693259 OWWCBOAQDWJCDK-RNHBDSLOSA-N 487.606 3.944 0 50 JHAA Cc1cc(I)ccc1NC(=O)CN(c1ccc(F)c(Cl)c1)S(C)(=O)=O 1050695 IOUHLTAFKINMCQ-UHFFFAOYSA-N 496.729 3.797 0 50 JHAA Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)Nc3ccccc3C(=O)N3CCOCC3)cc2)cc1 1117892 MNGXOOSQVZXMIB-UHFFFAOYSA-N 493.585 3.545 0 50 JHAA C[C@@H](Oc1ccc(C(C)(C)C)cc1)C(=O)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1 1129146 ZNCIPZFCLWPFIX-MRXNPFEDSA-N 454.552 3.981 0 50 JHAA COc1ccc(CNC(=O)COc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2)cc1 2875807 PLEGMSHPXQSZAH-UHFFFAOYSA-N 460.939 3.845 0 50 JHAA Cc1ccc(C(=O)Nc2cccc(C(=O)OCc3cc(=O)n4nc(C5CC5)sc4n3)c2)cc1 8607201 KBAYLLOAFVMCRZ-UHFFFAOYSA-N 460.515 3.946 0 50 JHAA CN(C(=O)c1ccn(C)n1)[C@@H](Cc1ccccc1)C1CCN(C(=O)c2ccc(F)c(F)c2)CC1 11868643 LYNIXSXZROKTNY-DEOSSOPVSA-N 466.532 3.934 0 50 JHAA Cc1ncc2c(c1CNS(=O)(=O)c1ccsc1)CCN(C(=O)/C=C/c1cccc(F)c1F)C2 12079541 PCAYTAYVBYCRPD-AATRIKPKSA-N 489.569 3.806 0 50 JHAA COc1cc2nc(N3CCC[C@@H](O)C3)c(CNCc3ccccc3F)cc2c(OC)c1OC 12126312 APJMPNSTRQHEHN-GOSISDBHSA-N 455.530 3.651 0 50 JHAA CSc1ccc(C[C@@]2(CCC(=O)N3CCN(Cc4cccc(F)c4)CC3)CCC(=O)N2)cc1 14981773 PQWSXUYIHMYQMB-SANMLTNESA-N 469.626 3.864 0 50 JHAA CCn1c(CNC(=O)c2ccccc2OC)nnc1SCC(=O)Nc1cc(Cl)ccc1OC 16426360 DMWGSJFEYGSLJR-UHFFFAOYSA-N 489.985 3.629 0 50 JHAA CCOc1cc(C(=O)N2CCC(Cc3nc(-c4cnccn4)no3)CC2)cc(OCC)c1OCC 169759454 ZXOCOKCXLXKXKK-UHFFFAOYSA-N 481.553 3.818 0 50 JHAA COc1ccc(OC)c(NC(=O)c2cnc(S(=O)(=O)Cc3ccccc3C)nc2Cl)c1 170623644 HZSSAHBBYLEIEJ-UHFFFAOYSA-N 461.927 3.682 0 50 JHAA CCCON1C(=O)[C@H]2[C@@H](C1=O)[C@@H]1O[C@H]2[C@H]2[C@H]1[C@@]1(Cl)C(Cl)=C(Cl)[C@@]2(Cl)C1(Cl)Cl 239309404 HOQSMYYAJPKPGS-JELWMVKOSA-N 496.001 3.788 0 50 JHAA CN1CCC[C@H](N(C)C(=O)c2ccc(NC(=O)c3csc(Nc4ccccn4)n3)cc2)C1 1465219577 XMAMPEYTMGYJKY-SFHVURJKSA-N 450.568 3.700 0 50 JHAA CCN1CCN(c2ccc(F)cc2[C@@H](C)NC(=O)N(C)Cc2ccccc2N2CCOCC2)CC1 1875252864 NVKVDQFGKIDMNM-OAQYLSRUSA-N 483.632 3.707 0 50 JHAA CC(C)[C@H](C(=O)OC(C)(C)C)N1CC[C@H](NC(=O)Nc2ccc3nc(-c4ccccn4)oc3c2)C1=O 2325850950 LUEZXJXSDBSNOC-PZJWPPBQSA-N 493.564 3.979 0 50 JHAA COc1ccc(NC(=O)c2ccc(Br)c(S(=O)(=O)N3CCCCC3)c2)cc1 866181 MYIQWTRGCBPYRM-UHFFFAOYSA-N 453.358 3.885 0 50 JHAA CCn1cc(NC(=O)c2cc3nc(-c4ccc(Cl)s4)cc(C(F)(F)F)n3n2)c(C(N)=O)n1 2793902 GAJAYOHJHKXKRZ-UHFFFAOYSA-N 483.863 3.698 0 50 JHAA COc1cccc(N(CC(=O)NCCSC(C)(C)C)S(=O)(=O)c2ccc(C)cc2)c1 2992802 AMJRHDIKEPOLTD-UHFFFAOYSA-N 450.626 3.847 0 50 JHAA CS(=O)(=O)N1CCN(c2ccc(NC(=O)c3cccc(OCc4ccccc4)c3)cc2)CC1 9668138 VUQOLYGLLBZDLB-UHFFFAOYSA-N 465.575 3.600 0 50 JHAA COCCN(Cc1cc2ccc(OC)cc2nc1N(C)C)C(=O)c1cc(-c2ccccc2)n[nH]1 11911583 LYHVOPRRVLVVKI-UHFFFAOYSA-N 459.550 3.988 0 50 JHAA Cc1nc2cc(NC(=O)[C@H]3CC34CCN(C(=O)CSc3ncccn3)CC4)ccc2s1 12034928 QYKUNVJGSHQXMW-MRXNPFEDSA-N 453.593 3.754 0 50 JHAA COc1ccc(OC)c(-c2cc(Cl)c3c(c2)C[C@@H](CNC(=O)[C@H](NC(C)=O)C(C)C)O3)c1 12099749 RGDITDGLTVFVJO-PGRDOPGGSA-N 460.958 3.605 0 50 JHAA COc1ccc(-c2ccc(C(=O)N3CCc4c(cnc(C)c4CNC(=O)c4cnccn4)C3)o2)cc1 12127189 YNRANAAVHNYTEC-UHFFFAOYSA-N 483.528 3.577 0 50 JHAA COc1cccc(C[C@H](C2CCN(C(=O)c3cc(C(C)C)on3)CC2)N(C)C(=O)c2ccn(C)n2)c1 12211259 CBMOBTBFMIXYCS-XMMPIXPASA-N 493.608 3.776 0 50 JHAA CCn1nc(C(=O)NCc2ccncc2)c2c1CC[C@@H](NCc1cccc(C(F)(F)F)c1)C2 14530518 PIOLVYBMVLGAFE-LJQANCHMSA-N 457.500 3.894 0 50 JHAA COCC(=O)Nc1c(C(=O)OC)n(CCc2c[nH]c3ccccc23)c2ncc(N[C@@H](C)COC)cc12 14752233 FKIAAVPBRJUIMF-INIZCTEOSA-N 493.564 3.579 0 50 JHAA Cc1ccc(C(=O)N2CCC([C@]3(CCc4ccccc4)NC(=O)N(CCN(C)C)C3=O)CC2)c(C)c1 14955753 WKCAKKXVIAAJRV-LJAQVGFWSA-N 490.648 3.641 0 50 JHAA CCOC(=O)C1=C(c2ccccc2)NC(=O)N[C@@H]1c1cc(OCC)c(O)cc1Br 16382458 ONWHQQZDWGKGJL-LJQANCHMSA-N 461.312 3.882 0 50 JHAA O=S(=O)(Nc1ccc(N2CCC(NCc3cnn(-c4ccccc4)n3)CC2)cc1)c1ccccc1 19790177 IREKACUYVNSFOL-UHFFFAOYSA-N 488.617 3.827 0 50 JHAA Cc1ccn(-c2cc(N3CCN(C(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)CC3)ncn2)n1 72115705 FGPSYSKODXSAOL-UHFFFAOYSA-N 465.867 3.997 0 50 JHAA O=C(NCCc1ccccc1)C1CCN(C(=O)c2ncn3c2CO[C@H](c2ccc(F)cc2)C3)CC1 169775275 IOVXEZNOGKYVQD-DEOSSOPVSA-N 476.552 3.505 0 50 JHAA CS(=O)(=O)Nc1cccc2c1CCN(C(=O)Nc1cccc(OCC(=O)Nc3ccccc3)c1)C2 225514290 RMFBELXYQNVIDX-UHFFFAOYSA-N 494.573 3.666 0 50 JHAA C[C@]1(c2ccc3ccccc3c2)NC(=O)N(CC(=O)N2CCC[C@@H](c3nc4ccccc4[nH]3)C2)C1=O 1317946203 LIDFFRMAFPHPMO-PIIWDFAUSA-N 481.556 3.889 0 50 JHAA COc1ccc([C@@H](CC(=O)N[C@@H](C)c2nc3ccccc3[nH]2)c2c(O)n3ccccc3nc2=O)cc1 1776111839 SIGKKXDMKGZLRY-QFBILLFUSA-N 483.528 3.684 0 50 JHAA Cc1nn(-c2ccc(S(N)(=O)=O)cc2)c(C)c1CCC(=O)Nc1ccc(-c2ccc[nH]2)cc1 1875361821 CVTCAVKHKILVHS-UHFFFAOYSA-N 463.563 3.703 0 50 JHAA Cc1c(C(=O)Nc2ccc3ncn(-c4cccc(O)c4)c(=O)c3c2)nnn1-c1cccc2cnccc12 2325871749 XTDSKYQNPYJZPJ-UHFFFAOYSA-N 489.495 3.781 0 50 JHAA COc1ccc([C@@H]2C[C@H](C(F)(F)F)n3ncc(C(=O)N(C)Cc4cn(C)nc4C)c3N2)cc1OC 647103 NVXWVKQCMACBHV-FXAWDEMLSA-N 492.502 3.875 0 50 JHAA O=c1c(-c2ccc(Br)cc2)[n+]([O-])c2ccccc2n1OCc1c(F)cccc1F 1253506 KDWCLPQMRONKNP-UHFFFAOYSA-N 459.246 3.971 0 50 JHAA O=C(C[C@]1(c2cccc(C(F)(F)F)c2)CC(=O)N(C2CC2)C1=O)N(CC1CC1)C[C@@H]1CCCO1 12038956 SAPNJQCXFFDTFD-GBXCKJPGSA-N 478.511 3.672 0 50 JHAA CC(C)CCNC(=O)c1cn(C2CCCC2)cc(C(=O)N[C@@H]2CCN(Cc3ccccc3)C2)c1=O 12282162 LJLNHSNNUROCQU-JOCHJYFZSA-N 478.637 3.744 0 50 JHAA COc1ccc(Cn2nc(C(=O)NC3CCCC3)c3c2CCN(C(=O)Cc2csc(C)n2)C3)cc1 14540223 FLYFRUWRFYSDGE-UHFFFAOYSA-N 493.633 3.505 0 50 JHAA COc1ccc(OC)c(-c2cc(Cl)c3c(c2)C[C@H](CNC(=O)Cn2nc(C)cc2C)O3)c1 14998207 XXPZGQSUXVUZKO-LJQANCHMSA-N 455.942 3.957 0 50 JHAA Cc1ccc(NC(=S)N2CCN(CCN3C(=O)c4cccc5cccc(c45)C3=O)CC2)cc1 19938292 MVWVZBVKGFTXOW-UHFFFAOYSA-N 458.587 3.759 0 50 JHAA aggregator Cc1cccc(CC(=O)N2CCC3(CC2)C[C@@H]3C(=O)N2CCN(Cc3cccc(F)c3)CC2)c1 23130275 RFAIGSZJZDQURJ-RUZDIDTESA-N 463.597 3.650 0 50 JHAA C[C@H](C(=O)NCCN1Cc2ccccc2O[C@@H](c2ccccc2F)C1)c1n[nH]c(=O)c2ccccc12 216137252 IEQAWYCHGBSWSI-AVRWGWEMSA-N 486.547 3.918 0 50 JHAA C[C@H](OC(=O)c1cccc(NS(=O)(=O)Cc2ccccc2)c1)C(=O)N[C@H]1CCCC[C@H]1C 241720774 QSBZXEZQQYEQIO-FGSXEWAUSA-N 458.580 3.869 0 50 JHAA CC(=O)O[C@@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@H](C5=CC(=O)OC5)[C@H](OC(C)=O)C[C@@]4(O)[C@@H]3CC[C@@H]2C1 253498891 ANNNOIZFDGPVNC-BDDZVKCMSA-N 474.594 3.717 0 50 JHAA biogenic COc1ccc(CN2C(=O)N[C@@H](CCC(=O)N[C@H]3CCCc4c3[nH]c3ccccc43)C2=O)cc1OC 409413805 DPGVYFSATYGMHV-SFTDATJTSA-N 490.560 3.580 0 50 JHAA biogenic C[C@H](NC(=O)N1CCc2c(CC(N)=O)cccc2C1)c1cccc(NC(=O)c2ccccc2)c1 1220846427 FKECJBBPSAWKDQ-SFHVURJKSA-N 456.546 3.796 0 50 JHAA Cc1ccc(Cn2ncc3c(C(=O)O[C@@H](C)c4nnnn4-c4ccccc4)cc(C)nc32)cc1 1318006056 VNKDCYLWKVHKRH-SFHVURJKSA-N 453.506 3.990 0 50 JHAA O=C(CN1CCOc2ccccc2C1)N1CCC[C@@]2(CCc3cnc(-c4ccccc4)nc32)C1 1704300341 TZPJXPKDAXTAAK-MUUNZHRXSA-N 454.574 3.845 0 50 JHAA O=C(NCc1cc2c(nc1O)CCCC2)N(CCc1ccc(Cl)cc1)C[C@@H](O)C(F)(F)F 1875329016 YQJINIORMDOTFO-LJQANCHMSA-N 471.907 3.997 0 50 JHAA Cc1ncnn1-c1ccc(NS(=O)(=O)c2c(Br)cc3nc(O)oc3c2Cl)cc1 2325870551 CWJWFXWIBXGQSJ-UHFFFAOYSA-N 484.719 3.639 0 50 JHAA COc1ccc(/C=C/C(=O)Nc2ccc(S(=O)(=O)Nc3onc(C)c3C)cc2)cc1OC 672799 IAZZJOSRGOLSOP-WUXMJOGZSA-N 457.508 3.761 0 50 JHAA COc1ccc(N(CC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)S(C)(=O)=O)cc1OC 880307 MFNXFIIULHJISP-UHFFFAOYSA-N 466.865 3.781 0 50 JHAA CC(C)NS(=O)(=O)c1ccc(NC(=O)COc2ccc(Br)cc2Cl)cc1 1063478 VXDNJPOYYHZEJK-UHFFFAOYSA-N 461.765 3.807 0 50 JHAA COc1ccc(N(CC(=O)Nc2cccc(F)c2)S(=O)(=O)c2ccc(C)cc2)cc1OC 1139310 SVIGBYZTWGGMIY-UHFFFAOYSA-N 458.511 3.985 0 50 JHAA CCCOC(=O)c1c(NC(=S)NC(=O)c2c(Cl)cnn2C)sc2c1CC[C@@H](C)C2 2112346 SJGKZGQNUFGEPI-SNVBAGLBSA-N 455.005 3.953 0 50 JHAA COc1cc(/C=C2\NC(=O)N(Cc3ccc(Cl)cc3Cl)C2=O)ccc1O[C@@H](C)C(=O)O 2818151 DPLIRFKSBJFEEF-FQKZPNAISA-N 465.289 3.947 0 50 JHAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(C)c(OC)c3)c(=O)n2[C@H]1c1ccc(Cl)cc1 2992401 MEUYLRAPIABKGY-WLJFKGHSSA-N 482.989 3.769 0 50 JHAA CCOC(=O)c1c(N)n(CCCOC(=O)c2ccc(Br)o2)c2nc3ccccc3nc12 2996591 XIVJYBKXQUTBLY-UHFFFAOYSA-N 487.310 3.946 0 50 JHAA CC[C@@H](Sc1nc(SC)ns1)C(=O)N[C@H](CSCc1ccccc1)C(=O)OC 9595037 CABIYXNLKYUSDS-ZIAGYGMSSA-N 457.668 3.722 0 50 JHAA CCOC(=O)N1CCC(N2CCC3(CC2)C[C@H]3C(=O)NCC2(c3ccccc3)CCOCC2)CC1 11872729 ISGWUWQJDYZEBL-DEOSSOPVSA-N 483.653 3.574 0 50 JHAA Cc1cccc(CCNC(=O)c2cnn(-c3ncc4c(n3)-c3ccccc3CC4)c2C2CC2)n1 11966147 RBAGGTGVHROOAF-UHFFFAOYSA-N 450.546 3.981 0 50 JHAA CC(C)Cn1c(CNC(=O)c2cccc(N3CCNC3=O)c2)nnc1SCCc1ccccc1 11980099 FQRYUUCGVYVKTG-UHFFFAOYSA-N 478.622 3.729 0 50 JHAA CC[C@H]1C(=O)NCCN1Cc1ccc2c(c1)CN(Cc1cccn1-c1ccc(Cl)cn1)CCO2 12021106 NOWQMXIFLDGEEP-QHCPKHFHSA-N 480.012 3.631 0 50 JHAA O=C(Cc1cccc(C(F)(F)F)c1)N1CCC2(CC1)C[C@@H]2C(=O)N1CCN(c2ccccn2)CC1 12037174 DIRQCVIOJSVGHK-OAQYLSRUSA-N 486.538 3.620 0 50 JHAA O=C1CCN(C(=O)c2cccc(N3CCCC3=O)c2)CCN1Cc1ccccc1C(F)(F)F 12160172 YUWHFCXEYOKVHI-UHFFFAOYSA-N 459.468 3.707 0 50 JHAA CC(C)[C@H](NC(=O)c1ccoc1)c1nnc2n1CCN(C(=O)CCc1nc3ccccc3s1)CC2 12217645 VMENOPVOBWULQG-QHCPKHFHSA-N 492.605 3.625 0 50 JHAA COCCCN1C(=O)N(Cc2ccccn2)C(=O)C12CCN(CC[C@@H](C)c1ccc(C)o1)CC2 14750986 CSBJLAJZTYHNDY-HXUWFJFHSA-N 468.598 3.812 0 50 JHAA COc1cc2cc(CNC[C@H]3CCS(=O)(=O)C3)c(OCc3ccc(C)cc3)nc2cc1OC 14999814 PMHMCNLHVNIDMT-LJQANCHMSA-N 470.591 3.664 0 50 JHAA O=C(CCS[C@@H]1CC(=O)N(c2ccccc2)C1=O)Nc1ccc(I)cc1 16448478 YVCVHFOFPJOLOC-MRXNPFEDSA-N 480.327 3.685 0 50 JHAA CCN1CCN([C@H]2CCc3c(sc4ncn(CCc5ccccc5Cl)c(=O)c34)C2)CC1 23362200 DELKURYAUIVKBV-SFHVURJKSA-N 457.043 3.849 0 50 JHAA CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccccc3Cl)c(=O)n2[C@@H]1c1ccc(C)cc1 33922225 QVBYZHYDLHKJPR-UBXANZILSA-N 452.963 3.760 0 50 JHAA CC(=O)N1N=C(c2ccccc2NS(C)(=O)=O)C[C@H]1c1cc2cc3c(cc2nc1Cl)OCO3 225782232 STBDMXGUMJNKPN-IBGZPJMESA-N 486.937 3.686 0 50 JHAA Cc1cccc(N2C[C@H](C(=O)Oc3cccc(N4C(=O)[C@@H]5CC[C@H](C)C[C@H]5C4=O)c3)CC2=O)c1 239309448 HPVLVWRGINXZCD-OUVAMTEUSA-N 460.530 3.879 0 50 JHAA CC1=NN(c2ccccc2)C(=O)[C@]12Cc1ccc(Cl)cc1N1CCN(c3ncccn3)C[C@H]12 248057975 YZYYWTRSNBGLPR-WIOPSUGQSA-N 458.953 3.790 0 50 JHAA COC(=O)c1c(OC[C@@H]2CCCCO2)cc(=O)n2c1CCN(Cc1cccc3ccccc13)CC2 299755586 FYNZNOACDOOSOU-QFIPXVFZSA-N 476.573 3.794 0 50 JHAA CC(C)CNS(=O)(=O)c1cc(C(=O)NCC(F)(F)C(F)(F)F)c(Cl)cc1Cl 1857531581 ZEYASYQLAZMCFY-UHFFFAOYSA-N 457.248 3.855 0 50 JHAA COC(=O)c1cccc(CN2CCCC(=O)N3CCCC[C@H]3CCc3cccc(c3)OCC2)n1 1857695505 MGXKELSDJCMEQH-QHCPKHFHSA-N 465.594 3.857 0 50 JHAA O=C(N[C@@H]1CCc2ccccc2NC1=O)c1cn(-c2ccc(Br)cc2C(F)(F)F)nn1 1875310760 BJOQEFQJJKNOQE-OAHLLOKOSA-N 494.271 3.732 0 50 JHAA Cc1ccc(C(=O)NC[C@@H]2CCn3ncc(C(=O)NC(C)C)c3C2)cc1NC(=O)Nc1ccccc1 1875325023 GFWZZADOLNPAOY-LJQANCHMSA-N 488.592 3.966 0 50 JHAA O=C(Cn1nc(C(F)(F)F)c(Cl)c1C1CC1)NCCCn1cc(Br)cn1 2778005 KSEHBCGBKWEXIG-UHFFFAOYSA-N 454.678 3.598 0 50 JHAA O=C(Nc1nnc(CCSCCc2nnc(NC(=O)c3ccco3)s2)s1)c1ccco1 2897206 BSBKWBVBCRCTBY-UHFFFAOYSA-N 476.565 3.599 0 50 JHAA CC(C)N(Cc1nccn1C)Cc1c(C(=O)N(C)CCc2ccccc2)nc2sccn12 11820315 FJJMKBYNXSKDBK-UHFFFAOYSA-N 450.612 3.855 0 50 JHAA COc1cccc(CN(C)C(=O)C[C@@]2(c3ccccc3C)CC(=O)N(Cc3cccnc3)C2=O)c1 11911114 WNYPSZVZZHIBCM-NDEPHWFRSA-N 471.557 3.644 0 50 JHAA O=C(Nc1cnn(-c2ccc(C(=O)N3CCC([C@@H](O)c4ccccc4)CC3)cc2)c1)C1CCOCC1 11997339 BDINBXZVSUWKHZ-SANMLTNESA-N 488.588 3.823 0 50 JHAA Cc1ccc(OCCN(C)c2ncnc3sc(C(=O)N4CCCN(C)CC4)c(C)c23)cc1 12244446 LDRBKLZZZIJHLP-UHFFFAOYSA-N 453.612 3.601 0 50 JHAA O=C(NCc1nccs1)c1nn(CC2CC2)c2c1CN(Cc1nc3ccccc3s1)CC2 14538280 PPQREWMLABAZHD-UHFFFAOYSA-N 464.620 3.848 0 50 JHAA COCc1ccc(CN2CCC3(CC2)C(=O)N(Cc2cccnc2)C(=O)N3CCc2ccccc2)o1 14745272 PGBHCMVCBXGNNM-UHFFFAOYSA-N 488.588 3.863 0 50 JHAA O=C1CN(C(=O)c2ccc3[nH]ccc3c2)C[C@H](OCc2ccncc2)CN1CCc1ccccc1 14748171 YBUSGIZKSBQRBI-RUZDIDTESA-N 468.557 3.675 0 50 JHAA O=C(NCc1cccs1)c1cn(C[C@H]2CCCO2)cc(C(=O)NC2CCCCCCC2)c1=O 14880058 PJRWAIDTEALNRN-LJQANCHMSA-N 471.623 3.862 0 50 JHAA COC(=O)[C@@H](CCSC)NC1CCN(c2ccc(NC(=O)Cc3cccc(F)c3)cc2)CC1 55118860 NDPMQQMHHQPRIS-HSZRJFAPSA-N 473.614 3.860 0 50 JHAA COC(=O)c1sc2nc(CN(C)Cc3nonc3C)ccc2c1NC(=O)Cc1ccccc1C 64157742 FPHREVWLDNZLPY-UHFFFAOYSA-N 479.562 3.896 0 50 JHAA COc1ccc(Cl)cc1NC(=O)[C@H](Cc1ccccc1)N1C(=O)[C@H]2[C@H]3C=C[C@@H]([C@H]4C[C@H]43)[C@H]2C1=O 239046968 GAPYKQIMVZAMDX-CCDNWQPMSA-N 476.960 3.952 0 50 JHAA COc1ccc(Cc2nnc(NC(=O)CCN3C=Cc4cc(OC)c(OC)cc4CC3=O)s2)cc1 253413020 SUADLQSDHBGTSN-UHFFFAOYSA-N 494.573 3.539 0 50 JHAA biogenic COc1cc2c(cc1OC)CN(Cc1cc(=O)c(O)c(CN3CC[C@H](c4ccccc4)C3)n1C)CC2 253413632 VGOSIXVUZHATTJ-QFIPXVFZSA-N 489.616 3.656 0 50 JHAA biogenic O=C(NCC(=O)N1CCCCC1)c1cc(-c2ccncc2)nc2ccc(Br)cc12 919814396 WHZOZPIFUWTWHH-UHFFFAOYSA-N 453.340 3.802 0 50 JHAA COc1cc(C(=O)N2C[C@@H]3C[C@H](C2)[C@@H]2CCCC(=O)N[C@H](C(C)C)CC[C@@H](C)CC(=O)N2C3)ccn1 1857739975 BOQWRYBXFWHOHA-JXNNMWDUSA-N 498.668 3.510 0 50 JHAA O=C(Cn1cc(NC(=O)c2cccc(Sc3cccc(Br)c3)n2)cn1)NC1CC1 1875328096 YGWAATXRBUZNTP-UHFFFAOYSA-N 472.368 3.723 0 50 JHAA CC(=O)N(C)Cc1cn(-c2cc(C)ccc2C(=O)N[C@H](c2ccccc2)C2(CO)CCCC2)nn1 1875343009 CKJMUKMDQOALFG-RUZDIDTESA-N 475.593 3.578 0 50 JHAA COc1ccc([C@@H](CC(=O)N[C@@H](C)c2nc3ccccc3[nH]2)c2c(O)nc3ccccn3c2=O)cc1 2049511919 GSRMEPKVXMNZMQ-QFBILLFUSA-N 483.528 3.684 0 50 JHAA F[C@@H]1COC[C@@H]1n1cc(-c2nc(C[C@H]3C[C@H]4CC[C@H]3C4)nn2-c2cccc3ccncc23)nn1 2325840020 MAUPLGGSYXQODI-IJVUPCRGSA-N 459.529 3.962 0 50 JHAA CCOC(=O)C1(CN=c2[nH]cnc3cc(Br)c(OC)cc23)CC2(CC(F)(F)C2)C1 2325840158 RJVCGJMJGBIZCL-UHFFFAOYSA-N 470.314 3.994 0 50 JHAA COc1ccc(CCNC(=O)C[C@@H]2Sc3ccc(C(F)(F)F)cc3NC2=O)cc1OC 955337 XYXNUAHTTLZWPA-SFHVURJKSA-N 454.470 3.884 0 50 JHAA CS(=O)(=O)N(CC(=O)Nc1ccc(C(F)(F)F)cc1)c1ccc(I)cc1 1121812 QICZFBKELRBKGA-UHFFFAOYSA-N 498.264 3.715 0 50 JHAA O=C(O)c1ccc(S(=O)(=O)c2ccc3c(c2)C(=O)N(Cc2ccc(Cl)cc2)C3=O)cc1 2502360 CLPISEQWYHLKLY-UHFFFAOYSA-N 455.875 3.667 0 50 JHAA CCn1c(CC(=O)Nc2ccccc2C)nnc1SCC(=O)Nc1cc(C)ccc1OC 2881677 LRLPQMDNSNMKBP-UHFFFAOYSA-N 453.568 3.835 0 50 JHAA CCS(=O)(=O)Nc1ccc(C2=NN(S(=O)(=O)c3ccc(F)cc3)[C@H](c3ccco3)C2)cc1 8670833 NOARFGVSYSKKFS-FQEVSTJZSA-N 477.539 3.720 0 50 JHAA O=C1N[C@](c2ccccn2)(C2CCN(Cc3c(F)cccc3Cl)CC2)C(=O)N1C[C@H]1CCCO1 11912525 OSZLZYASCFSWGR-CJAUYULYSA-N 486.975 3.712 0 50 JHAA C[C@H]1CCCCN1C(=O)[C@H]1CCCN(c2cccc3c2C(=O)N(Cc2nccs2)C3=O)C1 14995979 FEUDJZCPLPQPGK-IRXDYDNUSA-N 452.580 3.557 0 50 JHAA COc1ccc(Cn2nc(C(=O)NC3CCCC3)c3c2CCN(C(=O)CCc2cccnc2)C3)cc1 19739805 FPWPKRQEVCHHOJ-UHFFFAOYSA-N 487.604 3.525 0 50 JHAA COC(=O)c1c(OCCc2ccccc2F)cc(=O)n2c1CCN(Cc1ccc(F)c(F)c1)CC2 20601502 JDVDDAXCJAWRPS-UHFFFAOYSA-N 486.490 3.732 0 50 JHAA CO[C@@H]1COCC[C@@H]1N[C@@H]1CC[C@](C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)(C(C)C)C1 103217774 MTMDXAIUENDNDL-ZVXPMLRVSA-N 469.548 3.574 0 50 JHAA COc1ccc(NC(=O)C2CCN(C(=O)c3ncn4c3CO[C@@H](c3ccccc3)C4)CC2)cc1OC 169758963 PDQILXSGIJOVMN-XMMPIXPASA-N 490.560 3.663 0 50 JHAA COC(=O)[C@H](NC(=O)[C@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)[C@H](C)O 239412541 SVAISIFUGORCSO-HVMLWUFWSA-N 667.759 3.869 0 50 JHAA C=CC(=O)N1CCC(C(=O)Nc2ccc(C)c(S(=O)(=O)Nc3ccccc3Cl)c2)CC1 1776003891 DWZLLLKSZVDTPI-UHFFFAOYSA-N 461.971 3.812 0 50 JHAA O=C1CCc2cccc(c2)Oc2cccc3c2OC[C@]2(CN1)CN(C(=O)c1ccccn1)C[C@H]32 1875240668 XATQJUBKLFBFHR-ZBLYBZFDSA-N 455.514 3.555 0 50 JHAA CN1CCC[C@H]1C(=O)N1CCN(C(=O)c2cn(Cc3ccccc3)nc2-c2ccc(Cl)cc2)CC1 1875324850 DEPGILZEUCQDNZ-DEOSSOPVSA-N 492.023 3.630 0 50 JHAA O=C(Nc1ccc2c(c1)OCCO2)C1CCN(S(=O)(=O)c2cc(Cl)ccc2Cl)CC1 1125824 MVEKGYRYXOKVJM-UHFFFAOYSA-N 471.362 3.804 0 50 JHAA O=C1CCCc2c1cc(C(=O)NCc1ccc3c(c1)OCO3)c(=O)n2-c1ccc(Cl)cc1 1423517 FKPRDBRKGZDTHJ-UHFFFAOYSA-N 450.878 3.669 0 50 JHAA Cc1cc2c(=O)n(NC(=O)c3cnn4c(C(F)(F)F)cc(-c5ccco5)nc34)c(C)nc2s1 2779273 OFNGEEOXTSJVCA-UHFFFAOYSA-N 474.424 3.780 0 50 JHAA CCn1c(SCC(=O)Nc2cccc(OC)c2)nnc1[C@H](C)NC(=O)c1ccccc1C 2843657 XOIGLHSQNOENBP-INIZCTEOSA-N 453.568 3.837 0 50 JHAA CCOC(=O)c1ccc(NC(=S)NC(=O)c2ccc(I)cc2)cc1 2982398 RHGFZVNYQOTHQI-UHFFFAOYSA-N 454.289 3.595 0 50 JHAA O=C(CCCc1ccccc1)Nc1cccc(N2CCC(NC[C@H]3CCS(=O)(=O)C3)CC2)c1 12248067 IJHKUXNWRNTETH-JOCHJYFZSA-N 469.651 3.641 0 50 JHAA CC(C)n1cc(C(=O)NC2CCCCCC2)c(=O)c(C(=O)N(CCO)Cc2ccccc2)c1 14954557 IFBXYYZFRXZWGX-UHFFFAOYSA-N 453.583 3.517 0 50 JHAA CCOC(=O)CN(C)[C@H]1CCc2c(sc3ncn(Cc4cccc(C(F)(F)F)c4)c(=O)c23)C1 15066885 NQYFSCMFVUEKEC-INIZCTEOSA-N 479.524 3.877 0 50 JHAA CCOC(=O)c1cc(-c2ccccc2)sc1NC(=S)N1CCN(C(=O)[C@H]2CCCO2)CC1 16361149 JJEXIJNJIUIHKQ-GOSISDBHSA-N 473.620 3.612 0 50 JHAA O=C(c1ccc(-c2ccccc2F)cc1)N1CCOc2ccc(CN3CCN(CCO)CC3)cc2C1 20999805 LLWCXAXBYCYORT-UHFFFAOYSA-N 489.591 3.637 0 50 JHAA CC(=O)N[C@@H]1[C@H](O)O[C@H](COCc2ccccc2)[C@H](OCc2ccccc2)[C@@H]1OCc1ccccc1 101360909 BMOPHWKYXVHVMF-JYJZCUDQSA-N 491.584 3.596 0 50 JHAA Cc1ccc(N2C(=O)[C@]3(Cc4ccccc4N4CCN(c5ccccc5)C[C@H]43)C(=O)N=C2O)cc1 230013090 FUTJVEUEUOHYOG-CUBQBAPOSA-N 466.541 3.720 0 50 JHAA Cc1cccc2c1NC(=O)[C@@]21[C@@H]2C(=O)N(c3ccc(Cl)cc3Cl)C(=O)[C@H]2[C@@H]2CCCN21 248340554 UWFRZUWQZYUDEX-ORQYLMBXSA-N 456.329 3.733 0 50 JHAA CC(C)ON1C(=O)[C@H]2[C@@H](C1=O)[C@@H]1O[C@H]2[C@H]2[C@H]1[C@@]1(Cl)C(Cl)=C(Cl)[C@@]2(Cl)C1(Cl)Cl 254446285 ZNFJTRHVTMNMAF-JELWMVKOSA-N 496.001 3.787 0 50 JHAA Cc1ccccc1Cc1nc(-c2ccc(OCCF)cc2)n(-c2ccccc2S(N)(=O)=O)n1 1875348922 HHJYEDWXCACQON-UHFFFAOYSA-N 466.538 3.829 0 50 JHAA Cc1cccc(NS(=O)(=O)c2ccc(C)c(C(=O)N[C@@H]3CCc4cc(-c5nn[nH]n5)ccc43)c2)c1 2325852335 AGERQNSVJLATFA-HSZRJFAPSA-N 488.573 3.702 0 50 JHAA Cc1c(CC(=O)N[C@@H]2CC[C@@H](NC(=O)C3(n4ccnn4)CC3)c3ccccc32)oc2ccccc12 2325877720 YPKOOCMWPWUSJG-FGZHOGPDSA-N 469.545 3.873 0 50 JHAA O=C(CN(c1ccc(Cl)c(C(F)(F)F)c1)S(=O)(=O)c1ccccc1)NC[C@H]1CCCO1 645918 PWGCZIOPWWUGEO-OAHLLOKOSA-N 476.904 3.849 0 50 JHAA Cn1c(=O)c2c(nc3n(-c4cccc(Cl)c4)c(-c4ccc(Br)cc4)cn23)n(C)c1=O 718208 ZGSUTVYSNQOLHZ-UHFFFAOYSA-N 484.741 3.759 0 50 JHAA CC1CCN(S(=O)(=O)c2cc(C(=O)Nc3ccccc3C(=O)O)ccc2Br)CC1 1136582 QDIFXFVWBUBURA-UHFFFAOYSA-N 481.368 3.820 0 50 JHAA COC(=O)C1=C(C)N=c2s/c(=C\c3cccc(Br)c3)c(=O)n2[C@@H]1/C=C/c1ccccc1 2281431 POWVNXBPHXMMSH-LBTNPLCRSA-N 495.398 3.836 0 50 JHAA COc1ccc(C(=O)NCCc2nnc(SCC(=O)c3ccc(Br)cc3)n2C)cc1 2867078 PMXSRRKQWSDMLA-UHFFFAOYSA-N 489.395 3.534 0 50 JHAA COC(=O)CN1C(=O)S/C(=C/c2cn(CC(=O)Nc3ccc(F)cc3)c3ccccc23)C1=O 9262301 JICZLWDQPNCWDW-VXLYETTFSA-N 467.478 3.628 0 50 JHAA O=C(c1cccc(C(F)(F)F)c1)N1CCC2(CC1)C[C@H]2C(=O)N1CCN(c2ccccn2)CC1 11787343 SPJICRHZVPVQBH-FQEVSTJZSA-N 472.511 3.692 0 50 JHAA COc1ccccc1C(=O)N[C@@H]1c2ccccc2C2(CCN(Cc3cccc(O)c3)CC2)[C@H]1O 11788341 PUJIUKDCRIWLSO-FTJBHMTQSA-N 458.558 3.780 0 50 JHAA Cc1cccc(CC(=O)Nc2cnn(-c3cccc(C(=O)NCc4ccccc4-n4cncn4)c3)c2)c1 12244247 HZIGCRSLUGEHCO-UHFFFAOYSA-N 491.555 3.873 0 50 JHAA O=C(NCCCn1ccnc1)[C@@H]1C[C@H](COc2cccc(F)c2)CN(CCc2ccccc2)C1 14742463 ZEUUYWBMMQZKRK-BJKOFHAPSA-N 464.585 3.788 0 50 JHAA O=C(c1ccc(N2C(=O)[C@H]3CC=CC[C@H]3C2=O)cc1)c1ccc(N2C(=O)[C@H]3CC=CC[C@H]3C2=O)cc1 100640729 XIXNZZFQOBPTIO-WAPCQROESA-N 480.520 3.829 0 50 JHAA O=C(Nc1ccc(Br)cc1)c1cccc(NC(=O)[C@H]2[C@H]3C(=O)O[C@H]4C[C@H]2C[C@@H]43)c1 244724745 MZXNDSNXHPTWHJ-QUVDLZNZSA-N 455.308 3.838 0 50 JHAA COc1cc(Cl)c(C)cc1N1C(=O)[C@@H]2[C@@H]3CCCN3[C@]3(C(=O)Nc4c(C)cc(C)cc43)[C@H]2C1=O 248113938 UJPDBNVSNRGNTJ-XZCJXEOWSA-N 479.964 3.705 0 50 JHAA COc1ccccc1N1C(=O)[C@H]2[C@@H](C1=O)[C@H](C(=O)c1ccc(F)cc1)N1N=Cc3ccccc3[C@@H]21 248119282 DBSWNUFAAFQILV-UARRHKHWSA-N 469.472 3.596 0 50 JHAA O=C(O)CC[C@@H]1CN(Cc2ccccn2)CC[C@@H]1N1CCN(c2cccc(C(F)(F)F)c2)CC1 1076027184 MTQQAUQIEBGJQW-XXBNENTESA-N 476.543 3.978 0 50 JHAA COc1cc(NC(=O)N2CCC[C@](O)(c3ccc(Br)cc3)C2)ccc1NC(C)=O 1875311240 RCSKZRNJMLIKMY-OAQYLSRUSA-N 462.344 3.932 0 50 JHAA C[C@@H]1CCc2c(sc3nc(SCC(=O)N4CCOCC4)n(Cc4ccccc4)c(=O)c23)C1 944688 JMZXIKBHSBHXIP-MRXNPFEDSA-N 469.632 3.582 0 50 JHAA Cc1ccccc1NC(=O)[C@@H]1C(=O)C[C@](C)(O)[C@H](C(=O)Nc2ccccc2C)[C@H]1c1cn(C)nc1C 1015876 RPURMIQNMRGKHW-GIBNYFNHSA-N 488.588 3.663 0 50 JHAA O=C(COc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1)Nc1ccc2c(c1)OCCO2 2873134 SJMZBNWXOXQIGL-UHFFFAOYSA-N 474.922 3.930 0 50 JHAA COc1ccc(C[C@]2(CCC(=O)N3CCCN(c4nc5ccccc5o4)CC3)CCC(=O)N2)cc1 11782267 WVJPRYSBBTUADY-HHHXNRCGSA-N 476.577 3.547 0 50 JHAA Cc1c(C(=O)NC[C@H]2COc3ccccc3O2)sc2ncnc(NCCc3ccccn3)c12 11840418 UJVQVZPRFNJAAJ-KRWDZBQOSA-N 461.547 3.619 0 50 JHAA CN(C(=O)c1ccn(C)n1)[C@@H](Cc1ccccc1)C1CCN(C(=O)[C@@H]2CCOC(C)(C)C2)CC1 12455789 JWUGASYPTTUOAF-VWNXMTODSA-N 466.626 3.547 0 50 JHAA Cc1ccc([C@@H]2Cc3c(C(=O)N4CCN(C=O)CC4)c(=O)cc(C)n3-c3ccccc3S2)s1 14978672 IBEFLYREHSTHAX-QHCPKHFHSA-N 479.627 3.820 0 50 JHAA CC(C)n1cc(-c2ccc3c(c2)N(C)CC3)c2c(NS(=O)(=O)c3ccn(C)n3)ccnc21 206414693 FMWVTCZKCXPKFW-UHFFFAOYSA-N 450.568 3.811 0 50 JHAA COc1cccc(N2CCN(c3ncnc4c3cnn4-c3cccc(Br)c3)CC2)c1 1875289992 FBGNZHJBYBZOGO-UHFFFAOYSA-N 465.355 3.913 0 50 JHAA COc1cccc(CC(=O)N[C@H]2C=CCN(C(=O)COc3cc(Cl)ccc3Br)C2)c1 2325827262 ARKNMQDWQOXOLW-KRWDZBQOSA-N 493.785 3.616 0 50 JHAA COC(=O)c1ccccc1NC(=O)CN(c1cccc(Cl)c1)S(=O)(=O)c1ccc(OC)cc1 1145021 QPLHIEOKWGXDOZ-UHFFFAOYSA-N 488.949 3.969 0 50 JHAA Cc1cc(=O)oc2cc(O[C@@H](C)C(=O)Nc3nc4ccc(S(C)(=O)=O)cc4s3)ccc12 1787298 IZEMHRWOYINGHG-LBPRGKRZSA-N 458.517 3.521 0 50 JHAA CCOc1ccccc1NC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(Br)cc2)C1 2886236 VOTVQOXFJODYGL-OAHLLOKOSA-N 467.385 3.887 0 50 JHAA CCOC(=O)c1c(NC(C)=O)sc2c(OC[C@H](O)CN(CC)CC)c(Br)ccc12 8397262 NCLPRVKNBJKYKM-CYBMUJFWSA-N 487.416 3.880 0 50 JHAA Cc1ccc2c(c1)[C@H]1CN(C)CC[C@@H]1N2C(=O)CSc1nnnn1-c1ccc(Cl)cc1 8856790 GJNBAISSZRNGTM-QUCCMNQESA-N 454.987 3.551 0 50 JHAA COc1cc(=O)n2c(c1C(=O)N1CCc3ccccc3C1)CCN(C[C@H](C)c1ccccc1)CC2 11788121 WVZRMRQYPBXWEU-NRFANRHFSA-N 471.601 3.717 0 50 JHAA COC(=O)c1c(S(=O)(=O)Nc2ccccc2C)sc2c1CCN(C(=O)CCC(F)(F)F)C2 12151622 FHFXNWASSZAPQQ-UHFFFAOYSA-N 490.525 3.871 0 50 JHAA CN1CCC[C@H](CNC(=O)c2cc(NCc3cccc(F)c3)cc(S(=O)(=O)NC(C)(C)C)c2)C1 14542211 BLJKKJQTTQWLHK-LJQANCHMSA-N 490.645 3.586 0 50 JHAA COC(=O)CN1C(=O)N(CCc2ccccc2)C2(CCN(C/C(Cl)=C/c3ccccc3)CC2)C1=O 14749266 NCSKYOWNMKLBOH-NKFKGCMQSA-N 496.007 3.781 0 50 JHAA Cc1ncc2c(c1CNC(=O)CSc1ncccn1)CCN(C(=O)c1ccc(CC(C)C)cc1)C2 14999646 HMHQREXSOUDERM-UHFFFAOYSA-N 489.645 3.986 0 50 JHAA CCC[C@@H](NC(=O)/C(=C\c1cccc(Br)c1)NC(=O)c1ccc(C)cc1)C(=O)O 15821610 BGOLFVZCYFVQHY-UIMCMNAESA-N 459.340 3.898 0 50 JHAA Cc1ccc(Cl)c(O[C@@H](C)C(=O)N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)c1 20357254 ISIMEGPJMFRENH-HNNXBMFYSA-N 457.379 3.602 0 50 JHAA O=C(O)CCC/C=C\C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1/C=C/[C@H](O)COc1cccc(C(F)(F)F)c1 43772267 WWSWYXNVCBLWNZ-HBWANGNJSA-N 458.473 3.560 0 50 JHAA in-vitro COC(=O)[C@@H]1C[C@H](NC(=O)c2cccc(-n3nc(C)cc3C)c2)CN1Cc1c(F)cccc1Cl 64066797 MJQQGSUHWQXZCT-MBSDFSHPSA-N 484.959 3.828 0 50 JHAA O=C(C[C@@H]1NC(=O)N(CCc2c[nH]c3ccccc23)C1=O)N[C@H]1CCCc2c1[nH]c1ccccc21 409414258 JOOJOZDCGSIAAE-GOTSBHOMSA-N 469.545 3.696 0 50 JHAA biogenic O=S(=O)(N[C@H]1CCO[C@@H]1c1ccc(F)c(F)c1)c1cc(Cl)ccc1OC[C@H]1CCOC1 1857530611 OOMLXIUZZFCARC-LTBCBRHQSA-N 473.925 3.842 0 50 JHAA C[C@@H](SCC(=O)Nc1ccc(Br)cc1)C(=O)NCc1nc(-c2ccccc2)no1 1875253989 QGSHAGFHNZYRLP-CYBMUJFWSA-N 475.368 3.876 0 50 JHAA CC(=O)N(C)Cc1cn(-c2cc(C)ccc2C(=O)N[C@@H](c2ccccc2)C2(CO)CCCC2)nn1 1875343010 CKJMUKMDQOALFG-VWLOTQADSA-N 475.593 3.578 0 50 JHAA CC(C)C[C@H](NC(=O)[C@@H](C(C)C)S(=O)(=O)c1ccc(Br)cc1)C(=O)OC(C)C 1875344389 IZYJEGOQTNAWLK-ZWKOTPCHSA-N 476.433 3.730 0 50 JHAA Cn1ccc([C@@]23CC[C@@H](C2)[C@@H]3C(=O)N(CCCn2ccnc2)c2ccc(Br)cn2)n1 1875393768 SEJDFVITEXPRSY-SAWYMBPVSA-N 469.387 3.565 0 50 JHAA COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)Nc2cc(OC)ccc2OC)cc1 857081 KVJQGUIBBRZVAR-UHFFFAOYSA-N 484.574 3.585 0 50 JHAA Cc1nn(C)c(C)c1CN(C)C(=O)c1cc2n(n1)[C@H](C(F)(F)F)C[C@H](c1ccc3c(c1)OCO3)N2 884736 BIBYTGKUHJBNRO-UZLBHIALSA-N 490.486 3.895 0 50 JHAA Cc1ccc2c(c1)[C@H]1CN(C)CC[C@H]1N2C(=O)CSc1nnnn1-c1ccc(Cl)cc1 970049 GJNBAISSZRNGTM-UYAOXDASSA-N 454.987 3.551 0 50 JHAA Cc1ccc(Cl)cc1NC(=O)CSc1nnc(CNC(=O)COc2c(C)cccc2C)n1C 1124577 CLKIGYZTARWKDM-UHFFFAOYSA-N 488.013 3.820 0 50 JHAA CCCNC(=O)c1c(NC(=O)c2ccc(COc3c(F)c(F)c(F)c(F)c3F)o2)cnn1C 2799418 QZRAIEBABDTARP-UHFFFAOYSA-N 472.370 3.680 0 50 JHAA CC(C)NC(=O)c1cn(Cc2ccccc2)cc(C(=O)N2CCCC[C@H]2c2cccnc2)c1=O 12151975 MQWHPJGQGRDOTO-DEOSSOPVSA-N 458.562 3.797 0 50 JHAA Cc1cc(Cl)ccc1OCC(=O)N1CCc2c(cnc(C)c2CNC(=O)c2ccco2)C1 12152971 RRVHUWDOQCQDCK-UHFFFAOYSA-N 453.926 3.839 0 50 JHAA Cc1nc(C(=O)NCc2c(C)ncc3c2CCN(C(=O)/C(F)=C/c2ccccc2)C3)cs1 12246930 JIXHTUDBCSADLB-FBHDLOMBSA-N 450.539 3.980 0 50 JHAA COCCN1C(=O)N(Cc2cccc(OC)c2)C(=O)C12CCN(Cc1sccc1C)CC2 14543096 YNDKVHOGNPORNY-UHFFFAOYSA-N 457.596 3.511 0 50 JHAA CCCCc1nc(CN2CC(=O)N(Cc3ccc(OC)cc3)C[C@@H](OCc3ccncc3)C2)c[nH]1 14748174 HDLKGLJIYQCCNB-VWLOTQADSA-N 477.609 3.586 0 50 JHAA C[C@H](CNc1cc(C(=O)NCCCn2ccnc2)cc(S(=O)(=O)N2CCCC2)c1)c1ccccc1 14751690 DSSITMBHODSWIA-OAQYLSRUSA-N 495.649 3.703 0 50 JHAA CCC[C@@]1(C2CCN(C(=O)Cc3c(F)cc(F)cc3F)CC2)NC(=O)N(Cc2ccco2)C1=O 14882556 QEOAOTCPTDBWCA-DEOSSOPVSA-N 477.483 3.769 0 50 JHAA COc1ccc(CN(C[C@@H]2CCCO2)C(=O)CCn2nc(C)cc2C)cc1OCC1(C)COC1 14965511 UEESJOLKIYGNJO-QFIPXVFZSA-N 471.598 3.522 0 50 JHAA Cc1ncc2c(c1CNC(=O)/C=C/c1ccccc1)CCN(C(=O)[C@@H]1Cc3ccccc3O1)C2 14998563 UDGHCECHDAASHC-GIPLCNRYSA-N 453.542 3.608 0 50 JHAA COCc1ccc(C(=O)N2CCC([C@@H](Cc3ccccc3)N(C)C(=O)c3cc(C)nn3C)CC2)o1 15067237 OLTFOBHWKALABA-HSZRJFAPSA-N 478.593 3.704 0 50 JHAA O=S(=O)(c1ccc(Cl)cc1)N1CCN(C[C@@H](O)Cn2c3ccccc3c3ccccc32)CC1 20081593 JMUXDHLVENSDTH-HXUWFJFHSA-N 484.021 3.815 0 50 JHAA O=CN1CCN(Cc2ccc(OCC[C@@H]3CCCCN3C(=O)c3ccc4ccccc4n3)cc2)CC1 20919740 NBFKDMFBPGWMJB-VWLOTQADSA-N 486.616 3.973 0 50 JHAA O=C(NCCc1ccc2c(c1)OCO2)[C@@H]1C[C@@H](NCc2ccccc2F)CN1Cc1ccccc1 39538107 MGKYQFDIIUTTSG-NOZRDPDXSA-N 475.564 3.646 0 50 JHAA O=C1[C@@H]2[C@H](Cc3c[nH]c4ccccc34)N[C@@]3(C(=O)Nc4ccc(F)cc43)[C@H]2C(=O)N1c1ccc(F)cc1 253486913 BALSSSKUZWURQG-GOIZPCHYSA-N 498.489 3.614 0 50 JHAA COc1ccc2[nH]c3c(c2c1)CCC[C@H]3NC(=O)C[C@H]1NC(=O)N(CCc2c[nH]c3ccccc23)C1=O 409413832 FCVUPJQRMNSZSN-DNQXCXABSA-N 499.571 3.705 0 50 JHAA Cc1ccc(C(=O)NC[C@H]2CCn3ncc(C(=O)NC(C)C)c3C2)cc1NC(=O)Nc1ccccc1 1875325022 GFWZZADOLNPAOY-IBGZPJMESA-N 488.592 3.966 0 50 JHAA CC(C)(CO)Cn1nc(-c2ccc(N3CCC(O)CC3)cc2)nc1-c1ccc(OCC2CC2)nc1 1875346860 COJXQBRNAVMTFO-UHFFFAOYSA-N 477.609 3.776 0 50 JHAA CCN(C(=O)c1cc(-c2ccccc2)nc2c1c(C)nn2C)C1CCN(c2ncnc3[nH]cnc23)CC1 2325724434 SWCMTHOESAHZBV-UHFFFAOYSA-N 495.591 3.741 0 50 JHAA C=CC(=O)Nc1cccc(C(=O)N2CCCC[C@@H]2c2nn(C)cc2I)c1 2325786935 FCPZZNDLDMUGMQ-MRXNPFEDSA-N 464.307 3.517 0 50 JHAA Cc1ccc(C)c(N(CC(=O)Nc2ccc3c(c2)OCCO3)S(=O)(=O)c2ccccc2)c1 1137301 VJJKAXCTSXPOFU-UHFFFAOYSA-N 452.532 3.909 0 50 JHAA CCOC(=O)c1ccccc1NC(=O)CN(c1ccc(OC)cc1OC)S(=O)(=O)c1ccccc1 1220625 QFWWLYJKGPUJJC-UHFFFAOYSA-N 498.557 3.715 0 50 JHAA CCCC1=C(C(=O)OCC)[C@H](c2cc(OC)ccc2OC)n2c(s/c(=C\c3cccs3)c2=O)=N1 2978534 VPHNCCIZNNUSOH-PZHBDVNGSA-N 498.626 3.657 0 50 JHAA COC(=O)c1c(S(=O)(=O)Nc2cccc(C)c2)sc2c1CCN(C(=O)C(C)(C)C)C2 11912271 BAMRJLCXZFCESX-UHFFFAOYSA-N 450.582 3.575 0 50 JHAA O=C1NCCCC[C@@H]1N(Cc1ccc(OCc2ccccn2)cc1)C(=O)c1cn2ccsc2n1 12151442 XXOYTKADAULRGS-QFIPXVFZSA-N 475.574 3.681 0 50 JHAA COc1ccc(C[C@@]2(CCC(=O)N3CCC[C@H](COc4cccc(OC)c4)C3)CCC(=O)N2)cc1 12158529 LHYUGGOGPNQCIL-DWACAAAGSA-N 480.605 3.993 0 50 JHAA O=C(CCCc1cccs1)N1CCOc2ccc(CN3CCN(c4ncccn4)CC3)cc2C1 14977053 FKNYKUNFFWBJKZ-UHFFFAOYSA-N 477.634 3.604 0 50 JHAA COc1ccccc1N1CCN(C(=O)CN(c2ccccc2F)S(=O)(=O)c2ccc(C)cc2)CC1 15799383 GUIQLJVEVLUURM-UHFFFAOYSA-N 497.592 3.687 0 50 JHAA O=C(CN(c1cccc(Cl)c1)S(=O)(=O)c1ccccc1)Nc1ccc2c(c1)OCCO2 16225313 PTBDVRDCYNIZMU-UHFFFAOYSA-N 458.923 3.945 0 50 JHAA Cc1cc(Cl)c(S(=O)(=O)N[C@H](C(=O)O)c2ccccc2)cc1OCC(=O)NC1CCCCC1 16320080 HTNAGAAQUNUKJM-QFIPXVFZSA-N 494.997 3.580 0 50 JHAA CCCCOc1ccc(-c2nc3s/c(=C/c4ccc(OCC)c(OC)c4)c(=O)n3n2)cc1 16730726 OAMZUEFMJIZTMQ-RCCKNPSSSA-N 451.548 3.952 0 50 JHAA O=C(CSc1nnc(-c2ccc3c(c2)OCO3)n1C[C@H]1CCCO1)NC1CCCCCC1 20494289 UJIQVOCRWIPDIH-GOSISDBHSA-N 458.584 3.784 0 50 JHAA O=C(O)CCC/C=C\C[C@H]1[C@@H](O)CC(=O)[C@@H]1/C=C/[C@@H](O)COc1cccc(C(F)(F)F)c1 27641705 MDMHJAKZGBRYTF-KYUUVOLFSA-N 456.457 3.769 0 50 JHAA in-vitro CN(C)c1cccc([C@H](CO)NC(=O)c2cccn2-c2cccc(I)c2)c1 2325860821 WCHFIRSUOMTVRI-IBGZPJMESA-N 475.330 3.611 0 50 JHAA COc1ccc([C@@H]2C[C@H](C(F)(F)F)n3nc(C(=O)NCc4cnn(C)c4C)cc3N2)cc1OC 647121 OHRWYZABZUIPQG-HNAYVOBHSA-N 478.475 3.533 0 50 JHAA CN(c1ccc(C(=O)NCc2ccc3c(c2)OCO3)cc1)S(=O)(=O)c1ccc(Cl)cc1 2877018 VKMNIYGXNMFONV-UHFFFAOYSA-N 458.923 3.824 0 50 JHAA COC(=O)c1ccc(NC(=O)C[C@H]2C(=O)N(c3cccc(OC)c3)C(=O)N2Cc2cccs2)cc1 8591745 IRVPSTGEUKMFGI-NRFANRHFSA-N 493.541 3.910 0 50 JHAA COc1ccc(NC(=O)Cn2c(=O)n(-c3ccccc3)c(=O)c3c4c(sc32)CCCC4)cc1 8593518 IDCOQHOPXZKGCL-UHFFFAOYSA-N 461.543 3.740 0 50 JHAA O=C(c1cccc(F)c1)N1CCC([C@@]2(c3ccccn3)NC(=O)N(CCc3cccs3)C2=O)CC1 11790950 AZHZGUYYCKUCNJ-SANMLTNESA-N 492.576 3.824 0 50 JHAA CCN(CC)C(=O)[C@H]1CCCN([C@H]2CCC(=O)N(Cc3cc4c(cc3Cl)OCO4)CC2)C1 12134264 VQGJWSVKQKWFJU-HKUYNNGSSA-N 464.006 3.530 0 50 JHAA COC(=O)C1CCN(c2nc(CN3CCC[C@H]3c3nccs3)nc3cc(OC)c(OC)cc23)CC1 12149445 WPOSHNMBFXYAHT-IBGZPJMESA-N 497.621 3.830 0 50 JHAA CSc1ccccc1C(=O)N1CCC2(CC1)C[C@H]2C(=O)Nc1cccc(N2CCNC2=O)c1 12212353 ZXSJCJKCXJTGMD-FQEVSTJZSA-N 464.591 3.819 0 50 JHAA COCCCN1C(=O)N(Cc2ccccn2)C(=O)C12CCN(Cc1nc3ccccc3s1)CC2 14539146 AXJLQFMFEFVFSB-UHFFFAOYSA-N 479.606 3.527 0 50 JHAA O=C1CC[C@](CCC(=O)N2CCN(c3nc4ccccc4s3)CC2)(Cc2cccs2)N1 14970336 UNSXCTHZSJUEKX-QHCPKHFHSA-N 454.621 3.678 0 50 JHAA COc1cccc(CNC(=O)c2cn(C(C)C)cc(C(=O)NC3CCCCCC3)c2=O)c1OC 14978438 CKVQIFUJFOCNCR-UHFFFAOYSA-N 469.582 3.829 0 50 JHAA Cc1nc(N2CCC(N3CCC[C@H](OCc4ccccc4)C3)CC2)nc2cc(S(C)(=O)=O)ccc12 14997438 BESFGJYCHAGXET-QHCPKHFHSA-N 494.661 3.992 0 50 JHAA O=C(NCc1nnc(SC[C@H]2CCCO2)n1Cc1ccccc1)c1ccccc1-n1cccn1 15002621 IVZAIFDZCSISQC-HXUWFJFHSA-N 474.590 3.713 0 50 JHAA COc1ccc([C@H]2C=C(c3ccc(I)cc3)Nc3ncnn32)c(OC)c1 100711769 HDQKSGANKTWWJC-QGZVFWFLSA-N 460.275 3.956 0 50 JHAA COC(=O)[C@]1(c2ccccc2)N[C@H](c2ccccc2)[C@H]2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@H]21 247822946 IPJAFOHYWFOVAD-BTKWVRSESA-N 460.917 3.859 0 50 JHAA CCc1ccc2c(c1)[C@]1(C(=O)N2)[C@@H]2C(=O)N(c3cc(Cl)cc(Cl)c3)C(=O)[C@H]2[C@@H]2CCCN21 252015578 VJYHLEUEKVPNLU-AZXNSQLWSA-N 470.356 3.987 0 50 JHAA COC(=O)C[C@@H](c1cccc(O)c1)c1c(O)c(C(C)=O)cc([C@H]2OCc3cnc(C)c(O)c32)c1O 263586004 OWMVPTMESZCOFP-HFJWLAOPSA-N 479.485 3.730 0 50 JHAA biogenic O=C(NC[C@H]1CCCN(C(=O)NCCN2CCCc3ccccc32)C1)Nc1cccc(F)c1 1477727423 WQMFJEVSBCANCU-LJQANCHMSA-N 453.562 3.822 0 50 JHAA O=C(c1nnc2n1CCCCC2)N1CCCC(=O)N2CCCC[C@H]2CCc2cccc(c2)OCC1 1857699709 WGDFBUILVZPZQB-QFIPXVFZSA-N 479.625 3.633 0 50 JHAA C[C@H](c1ccccc1)N(CC1CCC1)C(=O)c1ccccc1-n1cc(CN2C[C@H](O)CCC2=O)nn1 1875343593 OEEWPTCTMBHHIX-HYBUGGRVSA-N 487.604 3.754 0 50 JHAA O=C1NCCc2cc(F)c(NC(=O)N3CCN(CCC45CC6CC(CC(C6)C4)C5)CC3)cc21 1875352518 JZRNROFSEFCUKI-UHFFFAOYSA-N 454.590 3.868 0 50 JHAA COc1ccccc1O[C@@H](C)CNC(=O)CCCCc1cn(-c2cc(F)c(C(=O)O)c(F)c2)nn1 1875355233 DSIGDGCGQXOTGZ-HNNXBMFYSA-N 488.491 3.549 0 50 JHAA Cc1[nH]c(-c2ccc(F)cc2)nc1C(=O)N1CCCCN2CCCC[C@@H]2CC(=O)NCCC1 2100533620 BCYNHOPWGCSOLE-OAQYLSRUSA-N 455.578 3.511 0 50 JHAA Cc1ccc2c(c1)[C@H](NC(=O)c1ccc(N3CCO[C@H](COc4ccc(F)c(F)c4)C3)nn1)CC2 2325825053 BGPZHRYQYKODGP-WMZHIEFXSA-N 480.515 3.765 0 50 JHAA Cn1cc(N(C(=O)c2ccccc2)[C@H](C(=O)NCC(F)F)C2CCN(C3CCCCC3)CC2)cn1 2325826679 JEVXXIVZSXRDMU-DEOSSOPVSA-N 487.595 3.862 0 50 JHAA Cc1ccc(S(=O)(=O)CCC(=O)OCc2ccc(S(=O)(=O)c3ccccc3)cc2)cc1 1441133 YWDNEGPAWNQHCR-UHFFFAOYSA-N 458.557 3.735 0 50 JHAA CCCOc1ccc([C@H]2NC(=O)NC(C)=C2C(=O)OCc2ccc3c(c2)OCO3)cc1OC 4142315 GFBUHJPVFUXPMT-JOCHJYFZSA-N 454.479 3.584 0 50 JHAA CC[C@H](C)CC(=O)N1CCC([C@@]2(c3cccnc3)NC(=O)N(CCc3cccs3)C2=O)CC1 11786952 DTLALNNWVSQTIH-BVZFJXPGSA-N 468.623 3.808 0 50 JHAA CC[C@@H](NC(=O)c1cn(CCOC)cc(C(=O)NCc2ccc(C)cc2)c1=O)c1cccs1 11868046 MTCOMZDZFUJCAT-OAQYLSRUSA-N 467.591 3.676 0 50 JHAA COCc1ccc(C(=O)Nc2ccc(-c3nc(CNC(=O)c4cc(C)on4)c(C)o3)cc2)o1 11868632 MOAYOGFDYBBNJY-UHFFFAOYSA-N 450.451 3.868 0 50 JHAA O=C([C@H]1CCCN(c2cccc3c2C(=O)N(Cc2ccccc2Cl)C3=O)C1)N1CCCC1 12150552 KZYPVSZTUIBTSH-SFHVURJKSA-N 451.954 3.975 0 50 JHAA O=C(CCN1Cc2ccccc2O[C@@H](c2ccccc2)C1)NCCc1nc2ccccc2c(=O)[nH]1 15007631 AGPBDIIJVXNSFJ-RUZDIDTESA-N 468.557 3.608 0 50 JHAA CN1CCN(C(=O)c2cnn3c2N[C@@H](c2ccc(Br)cc2)C[C@@H]3C(F)(F)F)CC1 19791105 XFPWTBCXQMBDKL-HZPDHXFCSA-N 472.309 3.694 0 50 JHAA O=C(NCCCN1CCN(CCCNC(=O)c2ccc(Cl)s2)CC1)c1ccc(Cl)s1 20479925 MDLWCFIEYXURFU-UHFFFAOYSA-N 489.494 3.674 0 50 JHAA CCOc1ccccc1[C@@H]1NC(=O)N(CC(=O)Nc2ccc(C)c(Cl)c2)C2=C1C(=O)OC2 169758111 QQNBMXHNKVULIG-NRFANRHFSA-N 455.898 3.563 0 50 JHAA Cc1nc(O)cc(-c2ccc(NC(=O)N[C@@H]3CCN(c4ccc(Cl)cc4F)C3=O)cc2)n1 1875281321 GGNOEPUMHRZPGK-QGZVFWFLSA-N 455.877 3.877 0 50 JHAA COc1ccc2c(c1)c(C(=O)N1CCCCN[C@H](c3ccccc3)CC(=O)NCCC1)c(C)n2C 2356162849 RNDYQUZDNWQYQP-DEOSSOPVSA-N 476.621 3.959 0 50 JHAA O=C(Nc1ccc(I)cc1)[C@@H]1CCCN1S(=O)(=O)c1ccc(Cl)cc1 1173718 GKDYJIIXOBKUHQ-INIZCTEOSA-N 490.750 3.736 0 50 JHAA O=C(Cn1nc(C(F)(F)F)cc1C1CC1)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1 2783421 NXVHDUAYZIMCSE-UHFFFAOYSA-N 470.517 3.983 0 50 JHAA O=C(Nc1cccc(I)c1)c1ccc2c(c1)C(=O)N(Cc1ccco1)C2=O 9095042 IATFUMCINHGHSP-UHFFFAOYSA-N 472.238 3.933 0 50 JHAA COc1ccc([C@@]2(CC(=O)NCc3cccc(Cl)c3)CC(=O)N(C3CCCC3)C2=O)cc1 11882505 KEYHAXWIEDVVHF-RUZDIDTESA-N 454.954 3.994 0 50 JHAA CO[C@H]1[C@H](NC(=O)c2ccccn2)c2ccccc2C12CCN(C(=O)COc1ccccc1)CC2 12035763 ZIGZLPDBTJBPIL-FTJBHMTQSA-N 471.557 3.521 0 50 JHAA COc1cccc(CC(=O)N2CCC([C@@H](Cc3ccccc3)N(C)C(=O)c3cc(C)nn3C)CC2)c1 12156474 OKPATLGRNNEMRZ-AREMUKBSSA-N 488.632 3.902 0 50 JHAA CN(CC(=O)Nc1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccc(Br)cc1 12650947 BHZNSPZSOXQHJG-UHFFFAOYSA-N 451.264 3.727 0 50 JHAA CNS(=O)(=O)c1cc(NCc2cccc(C)n2)cc(C(=O)Nc2ccc3c(c2)CCC3)c1 14743314 TWSLJHOSZBUOOB-UHFFFAOYSA-N 450.564 3.651 0 50 JHAA COc1ccc(CCC(=O)NC[C@@H]2CCC3(CCN(Cc4ccccc4)CC3)O2)cc1OC 14884656 NMSRQEJAEYEZRU-QHCPKHFHSA-N 452.595 3.966 0 50 JHAA CC(C)C[C@@H]1N[C@]2(C(=O)N(Cc3ccc(Cl)c(Cl)c3)c3ccccc32)[C@@H]2C(=O)N(C)C(=O)[C@H]12 14943574 XBNNTUGQOATRFW-HOSCZWGSSA-N 486.399 3.984 0 50 JHAA CCOC(=O)N1CCC(N[C@H]2CCc3c(sc4ncn(CCc5ccc(F)cc5)c(=O)c34)C2)CC1 14979774 WHGSQSQTAYBQAF-FQEVSTJZSA-N 498.624 3.908 0 50 JHAA Cc1cc(-c2ccc(OCC(=O)NC[C@H]3CCCO3)c(CN3CCOCC3)c2)c2ccccc2n1 15006392 BJIIIPDRZYMTAE-HSZRJFAPSA-N 475.589 3.716 0 50 JHAA CSCC[C@@H]1N[C@]2(C(=O)N(Cc3ccccc3)c3ccccc32)[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@H]12 15306501 ASANFQYZKSHHKR-AIKBEYBBSA-N 497.620 3.959 0 50 JHAA COc1ccc(OC)c2nc(N3CCC[C@H](O)C3)c(CN(CCc3ccc(F)cc3)C(C)=O)cc12 19113351 ZWPAISZYJUTZGP-QFIPXVFZSA-N 481.568 3.943 0 50 JHAA NC(=O)c1nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c(N)c1[S@@](=O)C(F)(F)F 34036563 OPPWTDFHAFPGOT-MHZLTWQESA-N 455.167 3.506 0 50 JHAA in-vitro O=C(CCN1Cc2ccccc2O[C@H](c2ccccc2)C1)NC[C@@H](c1ccncc1)N1CCOCC1 39499924 RXGBOIYEKGIREU-XCZPVHLTSA-N 486.616 3.597 0 50 JHAA CCCOc1ccc([C@@H]2CC(=O)Nc3c2c(C)nn3-c2ccc(N3CCCC3)nn2)cc1OC 65362841 MHMIZDLAKDKEKL-SFHVURJKSA-N 462.554 3.842 0 50 JHAA CN(C)C(=O)[C@H]1[C@H]2NC(=S)N(Cc3ccc4c(c3)OCO4)[C@@]1(C)Oc1c(Cl)cc(Cl)cc12 226931409 WSAAYRFCILREAR-FGSXEWAUSA-N 494.400 3.967 0 50 JHAA O=C(CCc1ccccc1)N1CCCN(S(=O)(=O)c2c[nH]c3c(Br)cccc23)CC1 1775986734 RQTPWEHKUPCXCD-UHFFFAOYSA-N 490.423 3.786 0 50 JHAA O=C(N[C@@H](C(=O)O)c1cccc(-c2ccncc2)c1)[C@H]1Cc2cc(Br)cnc2C1 1875351532 ZTLVMMOZVIIZCH-FXAWDEMLSA-N 452.308 3.563 0 50 JHAA CCOCCN(C)C(=O)[C@@H]1Cc2ccccc2CN1S(=O)(=O)c1c(Cl)cccc1Cl 1875354402 GNCJIEQSZAJCRX-IBGZPJMESA-N 471.406 3.604 0 50 JHAA O=S(=O)(c1ccc2nc(O)nc(O)c2c1)N(Cc1ccccc1)C[C@@H](O)c1cccc(Cl)c1 2325869016 WBFWXJVELXJQJP-OAQYLSRUSA-N 485.949 3.619 0 50 JHAA COc1ccc(CCN(C(=O)c2cccc(F)c2)[C@@H]2CC(=O)N(c3ccc(OC)cc3)C2=O)cc1 707691 XFARBEKZRYUVSL-XMMPIXPASA-N 476.504 3.860 0 50 JHAA Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)[C@H](C)Oc3ccc(Cl)cc3C)cc2)n1 1113649 FPRDNKFXUXEDKS-HNNXBMFYSA-N 460.943 3.954 0 50 JHAA COC(=O)C1=CN(Cc2ccc3c(c2)OCO3)C=C(C(=O)OC)C1c1ccc(Br)cc1 2844393 ODWQIYAIPWNVLX-UHFFFAOYSA-N 486.318 3.891 0 50 JHAA COc1ccc(S(=O)(=O)N2CCC(C)CC2)cc1-c1nnc2c3ccccc3c(C)nn12 2852372 CNRFLEDCXFIJCK-UHFFFAOYSA-N 451.552 3.682 0 50 JHAA CN(C(=O)C1CC1)[C@@H](Cc1ccc(F)cc1F)C1CCN(C(=O)c2n[nH]c3c2CCC3)CC1 11782596 KJCKCWQTGOSLQM-QFIPXVFZSA-N 456.537 3.509 0 50 JHAA O=C(CC[C@]1(Cc2ccc3c(c2)OCO3)CCC(=O)N1)N[C@@H](CCn1ccnc1)c1ccccc1 11911725 ZTKYEMVZAOMSKE-WXVAWEFUSA-N 474.561 3.531 0 50 JHAA Cc1nc2cc(NC(=O)[C@@H]3CC34CCN(C(=O)CSc3ncccn3)CC4)ccc2s1 12034922 QYKUNVJGSHQXMW-INIZCTEOSA-N 453.593 3.754 0 50 JHAA O=C1N(Cc2ccccn2)C(=O)C2(CCN(Cc3nccs3)CC2)N1CCc1ccccc1 14747326 LPZDAGOJPFGGOE-UHFFFAOYSA-N 461.591 3.580 0 50 JHAA Cc1csc(SCC(=O)N2CCc3c(cnc(C)c3CNC(=O)CCOc3ccccc3)C2)n1 15003471 CAEGGIBXKSEDRM-UHFFFAOYSA-N 496.658 3.917 0 50 JHAA CN1C(=O)C[C@](CC(=O)N2CCC[C@H](OCc3ccccc3)C2)(c2ccccc2Cl)C1=O 15005022 PSEZVMXAHIROQZ-DFBJGRDBSA-N 454.954 3.564 0 50 JHAA C[C@@H]1[C@H](c2ccccc2)CCN1C(=O)[C@@H]1[C@H]2[C@H]1[C@H]1C=C[C@H]2[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]21 1875329453 WXAPGRVSLCSZCP-AWGORIQCSA-N 466.581 3.870 0 50 JHAA CCO[C@@H](C(=O)N(C)[C@@H]1CCN(C(=O)c2cnn(-c3ccccc3)c2Br)C1)C1CCC1 2325828059 XVJLCANWSUWBKH-UYAOXDASSA-N 489.414 3.513 0 50 JHAA Cc1c(C(=O)N(C)CCN(C)C(=O)[C@H](C)OCc2ccc(F)cc2)cnn1Cc1ccccc1 2325828549 KJTDIDSGHMOZGP-FQEVSTJZSA-N 466.557 3.515 0 50 JHAA COc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3ccccc3Cl)cc2)cc1 1115953 ZKQJGAMGCJRAGM-UHFFFAOYSA-N 452.941 3.950 0 50 JHAA CC1(C)CC(=O)c2cc(C(=O)Nc3ccc4c(c3)C(=O)NC4=O)c(=O)n(-c3ccc(Cl)cc3)c2C1 1150960 GXQIWDNJFXPUGF-UHFFFAOYSA-N 489.915 3.782 0 50 JHAA CS(=O)(=O)N(CC(=O)N1CCN(c2ccccc2F)CC1)c1cc(C(F)(F)F)ccc1Cl 6549342 JEAVTCZMFOHIDK-UHFFFAOYSA-N 493.910 3.613 0 50 JHAA Cc1c(C(=O)NC[C@@H]2COc3ccccc3O2)sc2ncnc(NCCc3ccccn3)c12 11840416 UJVQVZPRFNJAAJ-QGZVFWFLSA-N 461.547 3.619 0 50 JHAA CCOc1ccc(CN2CCC([C@@]3(CC)NC(=O)N(C[C@@H]4COc5ccccc5O4)C3=O)CC2)cc1 11871727 SPJYUJCZMHXXGD-QDPGVEIFSA-N 493.604 3.838 0 50 JHAA COc1ccc(C[C@]2(CCC(=O)N3CCN(C4CCCCC4)C(=O)C3)CCC(=O)N2)c2ccccc12 12453666 JWLXIBOABPFQLK-GDLZYMKVSA-N 491.632 3.823 0 50 JHAA CC[C@@H](C)C(=O)Nc1c(C(=O)OC)n(C[C@H]2CCCO2)c2ncc(NC3CCOCC3)cc12 14747530 QYYOBTSNJXDGGB-CRAIPNDOSA-N 458.559 3.577 0 50 JHAA COCCN1C(=O)N(Cc2cccc3ccccc23)C(=O)C12CCN([C@H]1CCSC1)CC2 14749936 PYPVDOPRGNNNFE-NRFANRHFSA-N 453.608 3.591 0 50 JHAA CCOc1ccccc1N1CCN(C(=O)CC[C@@]2(Cc3ccc(OC)cc3F)CCC(=O)N2)CC1 14882315 PKNVCNQILOWIBI-HHHXNRCGSA-N 483.584 3.553 0 50 JHAA O=C(NCCCc1ccccc1)C1CCN(C(=O)c2ncn3c2CO[C@H](c2ccccc2)C3)CC1 169758726 PHXXWHBMVJVLAL-VWLOTQADSA-N 472.589 3.756 0 50 JHAA COC(=O)C[C@H](C1=Cc2ccccc2OC1)c1c(O)cc(C)n(CCc2ccc(O)cc2)c1=O 217769824 BOGDTZBOORAWMT-JOCHJYFZSA-N 461.514 3.933 0 50 JHAA biogenic CC(C)n1cnc2c(NCc3nc4ccc(F)c(F)c4[nH]3)nc(N3CCCC[C@H]3CCO)nc21 1384259430 KULPPFCRBINTBS-AWEZNQCLSA-N 470.528 3.915 0 50 JHAA Cc1cc(=O)c(O)c(C2(CC(=O)NCCCc3ccco3)CCN(Cc3ccccc3)CC2)o1 1776111787 PZAYBBRURVVPAA-UHFFFAOYSA-N 464.562 3.920 0 50 JHAA C[C@H]1CCCN(S(=O)(=O)c2ccc(NC(=O)N3CC(OCCCc4ccccc4)C3)cc2)C1 1875312919 KEEQDZANOXKDEE-FQEVSTJZSA-N 471.623 3.973 0 50 JHAA Cc1ccc(CNC(=O)c2ccc(S(=O)(=O)NC(=O)Cc3ccc(C)cc3)c(Cl)c2)cc1 1875327563 ZNPAIJWYUUJUQI-UHFFFAOYSA-N 470.978 3.934 0 50 JHAA Cc1cc(F)cc(C(=O)N2CCN(C(=O)c3ccc(C4(O)COC4)cc3)C[C@H]3CCCC[C@@H]32)c1 2325871668 UNLMDQVQKLOPQJ-YKSBVNFPSA-N 466.553 3.509 0 50 JHAA COc1cc(OC)c(OC)cc1CN1CCC(N2CCN(c3ccccc3OC)CC2)CC1 9271769 NZCHENUDQGUJSV-UHFFFAOYSA-N 455.599 3.508 0 50 JHAA CC(C)CC[C@]1(C2CCN(C(=O)Cc3ccccc3)CC2)NC(=O)N(Cc2ccccn2)C1=O 12183100 VUTSAOOGADSIDP-HHHXNRCGSA-N 462.594 3.790 0 50 JHAA CC[C@@]1(C2CCN(Cc3ccc(NC(C)=O)cc3)CC2)NC(=O)N(CCc2ccc(OC)cc2)C1=O 12279125 ISIQZVBYVYICEG-NDEPHWFRSA-N 492.620 3.809 0 50 JHAA Cc1ccsc1[C@H]1Cc2c(C(=O)NCCN3CCOCC3)c(=O)cc(C)n2-c2ccccc2S1 20785755 YEVCIGHFNXFHTE-HSZRJFAPSA-N 495.670 3.967 0 50 JHAA CCc1c(C(=O)N2CCN([C@H]3CCc4ccccc4C3)CC2)c(=O)cc(C)n1CCN1CCCCC1 20910790 BJFLAAKWXRBBRY-SANMLTNESA-N 490.692 3.520 0 50 JHAA COc1ccc(Cl)cc1NC(=O)[C@@H](Cc1ccccc1)N1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O 100870451 HMOBMRSERGNOHC-VWRHIENTSA-N 450.922 3.706 0 50 JHAA CC(C)(C)S(=O)(=O)c1cc2c(Nc3ccc4scnc4c3)ncnc2cc1OCCO 205398491 UHDOJINBFLDQJM-UHFFFAOYSA-N 458.565 3.926 0 50 JHAA COc1ccccc1N1C(=O)[C@@H]2[C@H]3c4ccccc4C=NN3[C@@H](C(=O)c3ccc(F)cc3)[C@@H]2C1=O 248119278 DBSWNUFAAFQILV-OLKYXYMISA-N 469.472 3.596 0 50 JHAA CN([C@H](c1ccccc1)c1ccccc1Br)S(=O)(=O)c1ccc(C(N)=O)cc1 1464433310 MSJIEZMQHIDZLI-HXUWFJFHSA-N 459.365 3.958 0 50 JHAA COc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc(C)cc2)c2ccc(F)cc2)cc1OC 665920 LFSGEXNBBCPSNQ-UHFFFAOYSA-N 472.538 3.663 0 50 JHAA C[C@]12C(=O)N(c3ccc(C(=O)N4CCOCC4)cc3)C(=O)[C@H]1C1c3ccccc3C2c2ccccc21 1116297 YLAKBHGGDMACQV-OJBAKGQISA-N 478.548 3.946 0 50 JHAA COc1ccc(OCCCC(=O)Nc2ccc(S(=O)(=O)Nc3cc(C)nc(C)n3)cc2)cc1 1778313 KLIDJBSXCFCJCG-UHFFFAOYSA-N 470.551 3.701 0 50 JHAA COC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)COc1ccc2c(=O)c(Oc3ccccc3)coc2c1 2124349 CHUWLRDOGLGHOR-JOCHJYFZSA-N 489.480 3.570 0 50 JHAA biogenic CCCOc1ccnc(SCC2=C(C(=O)OCC)[C@@H](c3ccccc3)NC(=O)N2CC)n1 2732922 NLURMRMUWICGBD-HXUWFJFHSA-N 456.568 3.961 0 50 JHAA CCCn1c2ccccc2c2nnc(S[C@H](CC)C(=O)Nc3ccc(S(N)(=O)=O)cc3)nc21 2774715 AUGDQZHCUQAPAB-GOSISDBHSA-N 484.607 3.546 0 50 JHAA COc1ccc(Cl)cc1N(CC(=O)NCCSc1ccccn1)S(=O)(=O)c1ccccc1 6348501 UNOBPYPARGRHKO-UHFFFAOYSA-N 492.022 3.847 0 50 JHAA COc1ccc(CCNC(=O)CN(Cc2ccc(Cl)cc2)S(=O)(=O)c2ccccc2)cc1 8438941 KLBVQYNHYKWCLD-UHFFFAOYSA-N 472.994 3.898 0 50 JHAA CC(=O)Nc1cccc(NC(=O)CSc2cn(CC(=O)N3CCCC3)c3ccccc23)c1 8589562 AFUQJSIGVQUKBM-UHFFFAOYSA-N 450.564 3.953 0 50 JHAA CCn1ncc(-c2ccnc3c(C(=O)N4c5cc(C)nn5[C@H](C(F)F)C[C@H]4C)cnn23)c1C 13644696 PUFYIAMTRLBWPG-ACJLOTCBSA-N 454.485 3.671 0 50 JHAA COc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C/c4ccc(Cl)cc4)c(=O)n32)cc1 16699867 IGHZJAYAVIIPKA-WVWKGNOCSA-N 482.989 3.849 0 50 JHAA CCOc1ccc(/C=c2/sc3n(c2=O)[C@H](c2cccs2)C(C(=O)OCC(C)C)=C(C)N=3)cc1 16700447 WGNYWBFIDBFUFB-WVWKGNOCSA-N 482.627 3.895 0 50 JHAA COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)OCc1ccccc1 19892029 DKLQIJKHIGPFSU-FTJBHMTQSA-N 499.567 3.906 0 50 JHAA Cc1ccc2c(c1)[C@]1(N[C@H](Cc3c[nH]c4ccccc34)[C@@H]3C(=O)N(c4ccc(F)cc4)C(=O)[C@@H]31)C(=O)N2 198640891 LLJXKGUBFDFFLN-MNGFJMBLSA-N 494.526 3.783 0 50 JHAA O=C(CCCn1nnc2ccccc2c1=O)N[C@H](Cc1ccccc1)c1nc2ccccc2[nH]1 252481909 CVDANMRAWRRIFZ-HSZRJFAPSA-N 452.518 3.548 0 50 JHAA Cc1ncc2c(c1CNC(=O)/C=C/c1cccs1)CCN(C(=O)c1onc3c1CCCC3)C2 426527635 BUPZHVGJTDEIDX-CMDGGOBGSA-N 462.575 3.846 0 50 JHAA O=C(CN=c1ccn(-c2ccc(Br)cc2)[nH]1)NCc1cccc(OCC(F)(F)F)c1 1875317720 APDXWDZZXFTWID-UHFFFAOYSA-N 483.288 3.726 0 50 JHAA CC(C)(C)OC(=O)N1CCC2(CC1)CO[C@H](CNC(=O)NC[C@@H]1CCCN1C1CCCCC1)C2 1875352037 QXTBASRWLVXIEL-VXKWHMMOSA-N 478.678 3.889 0 50 JHAA O=C1CCC(=O)N1C[C@@H](O)Cn1c2ccc(Br)cc2c2cc(Br)ccc21 626488 OQYNXWDLDUGDLB-ZDUSSCGKSA-N 480.156 3.829 0 50 JHAA CC[C@H](Sc1nnc2c3ccccc3n(C)c2n1)C(=O)Nc1nnc(C(F)(F)F)s1 2864486 ZJIQUEGNALVMOF-JTQLQIEISA-N 453.475 3.896 0 50 JHAA CC[C@@H](Sc1nnc2c3ccccc3n(C)c2n1)C(=O)Nc1nnc(C(F)(F)F)s1 2864487 ZJIQUEGNALVMOF-SNVBAGLBSA-N 453.475 3.896 0 50 JHAA CCCSc1ncc(Cl)c(C(=O)Nc2ccc(S(=O)(=O)N3C[C@@H](C)O[C@H](C)C3)cc2)n1 2887495 CHNIQWINVIPUAO-ZIAGYGMSSA-N 485.031 3.682 0 50 JHAA COCCN1C(=O)N[C@@](Cc2ccccc2Cl)(C2CCN(C(=O)CC3=CCCCC3)CC2)C1=O 11782618 WDEFAFVGBDIMIR-SANMLTNESA-N 488.028 3.949 0 50 JHAA COc1cc(C(=O)NCc2nnc(SC[C@@H]3CCCO3)n2Cc2ccccc2)cc(OC)c1OC 11782966 IQPRBSGQAISYPY-IBGZPJMESA-N 498.605 3.553 0 50 JHAA COc1ccccc1N1CCN(C(=O)C[C@@]2(c3ccc(-c4ccccc4)cc3)CC(=O)N(C)C2=O)CC1 11840492 LSBQFTBCMFYOFG-SSEXGKCCSA-N 497.595 3.728 0 50 JHAA Cc1ccc2nc(-c3ccc(NC(=O)CN4CCN(C(=O)[C@H]5CCCO5)CC4)cc3)sc2c1 16275462 ZCMJJNFDLDEWPB-OAQYLSRUSA-N 464.591 3.533 0 50 JHAA CCOc1ccccc1[C@H]1NC(=O)N(CC(=O)Nc2ccc(C)c(Cl)c2)C2=C1C(=O)OC2 169758112 QQNBMXHNKVULIG-OAQYLSRUSA-N 455.898 3.563 0 50 JHAA COc1ccc([C@H]2Cn3cnc(C(=O)N4CCC(C(=O)Nc5ccccc5OC)CC4)c3CO2)cc1 169758774 YKQLESJUSHBMNG-XMMPIXPASA-N 490.560 3.663 0 50 JHAA COc1cccc(N2C[C@H](C(=O)Oc3cccc(N4C(=O)[C@H]5C[C@@H](C)CC[C@H]5C4=O)c3)CC2=O)c1 239128685 KPZPUOLIDXERTO-QOKUDNMUSA-N 476.529 3.579 0 50 JHAA C[C@H]1Cc2ccccc2N1S(=O)(=O)c1ccc(F)c(C(=O)Nc2ccc3c(c2)NC(=O)[C@@H](C)O3)c1 729170851 AQJOKZUDCCTKDW-LSDHHAIUSA-N 495.532 3.937 0 50 JHAA CCOC(=O)Nc1ccc2c(CNc3cccc(N4CCCS4(=O)=O)c3)cc(=O)oc2c1 917932545 SWYAPVGSIDTTBX-UHFFFAOYSA-N 457.508 3.513 0 50 JHAA C[C@@H](OC(=O)c1c2c(nc3ccccc13)/C(=C\c1ccco1)CC2)C(=O)N(C)[C@@H]1CCS(=O)(=O)C1 1776002217 BERVVJXTJMAQCI-HQQURVBESA-N 494.569 3.505 0 50 JHAA CCOc1nc2ccc(C(=O)NCC[C@H]3CN(c4ncnc5n[nH]cc45)c4ccccc43)cc2[nH]1 1875288002 JMCKZHCZMNOCAR-INIZCTEOSA-N 468.521 3.683 0 50 JHAA Cn1cc(N(C(=O)c2ccccc2)[C@H](C(=O)Nc2ccc3c(c2)OCCO3)c2ccccn2)cn1 2325826794 MYFGWZRBXIAULX-DEOSSOPVSA-N 469.501 3.613 0 50 JHAA Fc1ccc(COc2cccc(N3CCN(c4nc5ccccc5n5nnnc45)CC3)c2)cc1 2325870921 UTRGNRNBXGHTSE-UHFFFAOYSA-N 455.497 3.717 0 50 JHAA Cn1c(CC(=O)Nc2cccc(C(F)(F)F)c2)nnc1SCC(=O)Nc1ccccc1F 1066244 ZVIAGDRIDBQNHP-UHFFFAOYSA-N 467.448 3.885 0 50 JHAA Cc1ccc(C(=O)N2CCN(c3ccc(NC(=O)c4ccc5c(c4)OCCO5)cc3)CC2)cc1 1129377 USZHXWRPHOGNBN-UHFFFAOYSA-N 457.530 3.981 0 50 JHAA COC(=O)c1ccc(C(=O)OC)c(NC(=O)c2ccc(N(C)S(=O)(=O)c3ccc(C)cc3)cc2)c1 2854609 RWCRJRRSASCXSB-UHFFFAOYSA-N 496.541 3.646 0 50 JHAA Cn1c(CCNC(=O)c2ccccc2F)nnc1SCC(=O)Nc1nc(-c2ccccc2)cs1 2881101 ZXKOFPNHPUHLAT-UHFFFAOYSA-N 496.593 3.781 0 50 JHAA O=C1N[C@](c2ccccn2)(C2CCN(Cc3cc4ccccc4o3)CC2)C(=O)N1C[C@H]1CCCO1 11908924 UJELKBPKBOOXNV-ZBLYBZFDSA-N 474.561 3.666 0 50 JHAA O=C(Cc1cccc(F)c1)Nc1ccc(N2CCC(N3CCCN(c4ncccn4)CC3)CC2)cc1 12149239 BXEXDHCHPZGBGM-UHFFFAOYSA-N 488.611 3.978 0 50 JHAA Cc1nc(N2CCC(C(=O)N3CCN(C(=O)c4ccco4)CC3)CC2)nc2ccc(C(C)C)cc12 14982571 HGLVTZJNQOGYIY-UHFFFAOYSA-N 475.593 3.856 0 50 JHAA COc1ccccc1[C@]1(CC(=O)N(Cc2c(C)nn(C)c2C)C(C)C)CC(=O)N(C2CCCC2)C1=O 14995706 KMXRHDNYZXJZIV-NDEPHWFRSA-N 494.636 3.812 0 50 JHAA COc1ccc(C(=O)CSc2nnc(CCNC(=O)c3ccc(Br)cc3)n2C)cc1 16426439 DZGNSMCGRNOCSE-UHFFFAOYSA-N 489.395 3.534 0 50 JHAA O=C(CCN1C(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@@H]2C1=O)Nc1ccc(Cl)cc1C(=O)c1ccccc1 100627076 ODHWIINRWVDZGA-QDGJQWLKSA-N 450.922 3.931 0 50 JHAA COc1ccccc1CCC(=O)N1CCC2(CC1)NC(c1cccc(Br)c1)=NO2 169754870 IAFPTCUUGAZJJJ-UHFFFAOYSA-N 458.356 3.691 0 50 JHAA O=C(NCc1ccc(Cl)cc1)C1CCN(C(=O)c2ncn3c2CO[C@H](c2ccccc2)C3)CC1 169758708 ZZDJUKSDWPHPCE-QHCPKHFHSA-N 478.980 3.977 0 50 JHAA O=C(NCC1CCCCC1)C1CCN(C(=O)c2ncn3c2CO[C@@H](c2ccccc2)C3)CC1 169758727 GJKBNMPXKLJUOH-HSZRJFAPSA-N 450.583 3.703 0 50 JHAA CCN(c1ccccc1)S(=O)(=O)c1cc(NC(=O)[C@@H]2CS[C@]3(C)CCC(=O)N23)ccc1Cl 248239066 GFHYOVADZZRSEX-PGRDOPGGSA-N 494.038 3.948 0 50 JHAA Cn1cc(/C=C(\NC(=O)c2ccccc2)C(=O)N2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)c2ccccc21 263585159 FTDLLNORSWXINE-QCOCITRJSA-N 492.579 3.757 0 50 JHAA biogenic Cn1c(O)nc2ncc(-c3cccc(C(=O)N4CCC[C@@H](c5nnc6n5CCCCC6)C4)c3)cc21 475227124 BCCAPCFLOLVIGT-LJQANCHMSA-N 471.565 3.679 0 50 JHAA C[C@H](NC(=O)CN1C(=O)N[C@](C)(c2cccnc2Cl)C1=O)c1ccc(Cl)cc1Cl 1307320777 YYGHPGBMNFXAHN-APBUJDDRSA-N 455.729 3.686 0 50 JHAA COc1cc(CNC(=O)CC2(c3oc(C)cc(=O)c3O)CCSCC2)ccc1OC(C)C 1776111908 XEYDDCGVQIHSAC-UHFFFAOYSA-N 461.580 3.921 0 50 JHAA Cc1ccc(S(C)(=O)=O)cc1NC(=O)NCC[C@@H]1CN(c2ncnc3n[nH]cc23)c2ccccc21 1875288206 SCQZIQNTSOHUJY-MRXNPFEDSA-N 491.577 3.512 0 50 JHAA CCN(C[C@@H](O)c1ccc(C)cc1)C(=O)C1CC(n2cc(COc3cc(F)cc(F)c3)nn2)C1 1875320155 IWXXIPXKHNJMEH-RSMZPQPPSA-N 470.520 3.977 0 50 JHAA CC[C@H](NC(=O)[C@@H](C)NC(=O)c1ccc(Br)s1)[C@@H](O)c1c(F)cccc1F 2325861484 RKBPHDZSGPRAAD-RCAYSMOQSA-N 461.328 3.536 0 50 JHAA CCOc1ccc(S(=O)(=O)N(CC(=O)N2CCc3ccccc3C2)c2ccccc2)cc1 637386 FKARVUSZHJPDIO-UHFFFAOYSA-N 450.560 3.866 0 50 JHAA CCOC(=O)c1ccc(NC(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccc(OC)cc2)cc1 1050968 FHCAIDCFTJHELW-UHFFFAOYSA-N 486.521 3.845 0 50 JHAA Cc1ccc(C(=O)Nc2ccccc2C(=O)OCc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1 1111195 OSXNVTNDAOBNGW-UHFFFAOYSA-N 494.569 3.625 0 50 JHAA CCOC(=O)COc1ccccc1/C=C1/SC(=O)N(CC(=O)Nc2ccc(C)c(C)c2)C1=O 9259454 COWZVFXNAMUVLE-UDWIEESQSA-N 468.531 3.920 0 50 JHAA CC(C)CCC(=O)N1CCC([C@]2(c3cccnc3)NC(=O)N(Cc3ccc(F)cc3)C2=O)CC1 11786047 XPTYIEMXJIUMNF-AREMUKBSSA-N 466.557 3.843 0 50 JHAA COCc1c(C(=O)N[C@H](c2cccnc2)C(F)(F)F)cnn1-c1nccc(-c2cccs2)n1 11786216 NVFFJVMFSIUECY-GOSISDBHSA-N 474.468 3.966 0 50 JHAA CCOC(=O)[C@H]1CCCCN1C(=O)c1cc(NC(C)=O)cc2nc(CC)n(Cc3cccnc3)c12 11789295 FDGAXPNCWIVLDF-JOCHJYFZSA-N 477.565 3.558 0 50 JHAA CC[C@H]1CCCCN1C(=O)c1cn(CCOC)cc(C(=O)NCCc2cccc(Cl)c2)c1=O 11969819 SKLGHVRJXGNRPI-FQEVSTJZSA-N 474.001 3.525 0 50 JHAA COC(=O)c1cn([C@@H]2C[C@@H](C(=O)NCCc3ccc(F)cc3)N(Cc3ccc(C(C)C)cc3)C2)nn1 11970049 ZXRPCWCIOSRWIC-NOZRDPDXSA-N 493.583 3.502 0 50 JHAA COc1ccc(CN2CCC3(CC2)c2ccccc2[C@@H](NC(=O)c2ccccc2OC)[C@@H]3O)cc1O 11980904 HLECNHXXOQXMDQ-SXOMAYOGSA-N 488.584 3.789 0 50 JHAA O=C(NCCc1ccccc1)c1cnn(-c2nccc(-c3ccc4c(c3)OCO4)n2)c1C1CC1 12149879 AUCFHBJKHKHCJS-UHFFFAOYSA-N 453.502 3.908 0 50 JHAA CCN1CCC[C@@H]1CNC(=O)c1nn(CCOC)c2c1CN(Cc1ccccc1-c1ccco1)CC2 14749490 XKZICHSVGXEYRP-JOCHJYFZSA-N 491.636 3.562 0 50 JHAA Cc1ncc2c(c1CNC(=O)C1CCOCC1)CCN(C(=O)Cc1cccc(C(F)(F)F)c1)C2 14982295 SHKLTUBHXDILLN-UHFFFAOYSA-N 475.511 3.579 0 50 JHAA CCCCNC(=O)c1cn(C2CCCCC2)cc(C(=O)N2CCN(Cc3cccc(F)c3)CC2)c1=O 20119669 FYAOSULHLMOBEL-UHFFFAOYSA-N 496.627 3.981 0 50 JHAA O=C(CCCCCN1C(=O)[C@H]2[C@H]3C=C[C@H]([C@H]2C1=O)[C@@H]1C[C@@H]31)OCC(=O)c1ccc(Cl)cc1 239433134 XGJFWKHFKGYKQH-CXWWUJLYSA-N 455.938 3.679 0 50 JHAA C[C@H](NC(=O)[C@@H]1C[C@@H]2CCCC[C@H]2N1S(=O)(=O)c1ccc2c(c1)OCCO2)c1ccccc1 253370893 XQAUIZGXPYMWKS-BZNRXQDOSA-N 470.591 3.657 0 50 JHAA CC1=C[C@@H]2[C@@H]3C(=O)N(C[C@@H]4CCCO4)C(=O)[C@@H]3[C@H](C(=O)c3ccccc3)N2c2ccc(C)cc21 253387488 XKOMBGNMIFIQPY-IOTHUQQFSA-N 456.542 3.632 0 50 JHAA O=C(c1ccc(F)cc1F)N1CCC2(CC1)C[C@@H]2C(=O)N1CCN(Cc2ccccc2)CC1 299762262 SPFHQVYYLZQFGC-JOCHJYFZSA-N 453.533 3.552 0 50 JHAA CC1=CC(C)(C)N(C(=O)CN2CCN(c3ccccc3F)CC2)c2cc3c(cc21)OCCO3 334161203 WIAOQSPADRWLMR-UHFFFAOYSA-N 451.542 3.948 0 50 JHAA COCCN(C[C@@H]1CCCN2CCCC[C@H]12)C(=O)[C@H]1CC[C@H](Cn2cnc3ccccc3c2=O)CC1 409413334 IBSOJQNKWXUIHS-IPVQETTRSA-N 494.680 3.942 0 50 JHAA biogenic O=C(NCc1cc(O)ncn1)N1CCC[C@]2(CCN(Cc3ccc(Cl)c(Cl)c3)C2)C1 1875302340 LTLCXBZZBXRUFW-OAQYLSRUSA-N 450.370 3.687 0 50 JHAA Cc1ccc2c(c1)[C@H](NC(=O)c1ccc(N3CCO[C@@H](COc4ccc(F)c(F)c4)C3)nn1)CC2 2325825051 BGPZHRYQYKODGP-AUSIDOKSSA-N 480.515 3.765 0 50 JHAA COc1cc(CNn2cnnc2SCc2ccccc2F)ccc1OCC(=O)NC(C)(C)C 623750 KOZZMWGSQWAALL-UHFFFAOYSA-N 473.574 3.755 0 50 JHAA CCOC(=O)[C@@H](C)Oc1ccc([C@@H]2NC(=O)NC(C)=C2C(=O)Nc2ccc(C)cc2)cc1OC 1110279 GCHJBBAVFXPJEY-ZHRRBRCNSA-N 467.522 3.601 0 50 JHAA CCOc1cc([C@H]2NC(=S)NC(C)=C2C(=O)NCc2ccccc2)c(Br)cc1O 1125610 YYXRHTXZAKIELF-LJQANCHMSA-N 476.396 3.663 0 50 JHAA COc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OCc2ccc(C)cc2)cc(Br)c1O 1189338 OIOGIYSTQBKAAG-GOSISDBHSA-N 461.312 3.843 0 50 JHAA Cc1c(NC(=O)CCN2C(=O)S/C(=C\c3ccccc3)C2=O)c(=O)n(-c2ccccc2)n1C 1210145 UBGYAVDJTPWIIH-CYVLTUHYSA-N 462.531 3.550 0 50 JHAA CCOc1cc(C2C(C(=O)OC)=CN(C(C)C)C=C2C(=O)OC)cc(Br)c1OC 2796893 ZWBIXLWAMJWQPU-UHFFFAOYSA-N 468.344 3.778 0 50 JHAA CCOc1ccc(N(CC(=O)NC(C)(C)C)S(=O)(=O)c2ccc(Br)cc2)cc1 2907454 LNDUOCTYHUHXQA-UHFFFAOYSA-N 469.401 3.958 0 50 JHAA C[C@H]1CN(c2ccccc2)CCN1C(=O)C[C@@]1(c2cccc(F)c2)CC(=O)N(C2CCCC2)C1=O 11910669 QCJDBEQFHIYPEB-MMTVBGGISA-N 477.580 3.892 0 50 JHAA O=C([C@@H]1C[C@@H]2C=C[C@H]1C2)N1CCC([C@]2(c3ccccn3)NC(=O)N(CCc3cccs3)C2=O)CC1 11965133 DOUXQTABLVQOSK-KAOQQYIPSA-N 490.629 3.584 0 50 JHAA COc1cccc2c1OCCCN(C(=O)c1ccc(-n3cc(NC(=O)c4cccnc4)cn3)cc1)C2 12038221 ULAXRZAXQOEFIT-UHFFFAOYSA-N 483.528 3.953 0 50 JHAA COc1cccc(CO[C@@H]2CN(C(=O)CSc3ccccc3)CC(=O)N(Cc3ccccn3)C2)c1 14542472 XFBSDAYBMMYRQU-DEOSSOPVSA-N 491.613 3.639 0 50 JHAA Cc1n[nH]c(C)c1CCC(=O)N1CC(=O)N(C2CCCCC2)C[C@H](OCc2ccccc2)C1 14732068 KKSAZTGSDZUFIU-HSZRJFAPSA-N 452.599 3.548 0 50 JHAA COc1ccc(/C=C/C(=O)NC[C@@H]2Cc3cc(-c4ccc(S(C)(=O)=O)cc4)ccc3O2)cc1OC 14881525 VELFYWGYFXONLJ-FXFWDFQOSA-N 493.581 3.907 0 50 JHAA COC(=O)c1cccc(C(=O)NC[C@@H]2CCC3(CCN(CCCc4ccccc4)CC3)O2)c1 14964845 WLYBJNFHASFPSL-DEOSSOPVSA-N 450.579 3.849 0 50 JHAA O=C(NC1CC1)c1cn(CC2CCCCC2)cc(C(=O)NC2CCN(Cc3ccccc3)CC2)c1=O 14984331 JSYGMVJIYBLGAA-UHFFFAOYSA-N 490.648 3.715 0 50 JHAA CC(=O)N1CCN(Cc2ccc3c(c2)CN(C(=O)CCCc2ccc(Cl)cc2)CCO3)CC1 14989213 SLYVYJAAVMILPO-UHFFFAOYSA-N 470.013 3.748 0 50 JHAA Cc1cnc(SCCN2CCOCC2)nc1[C@H]1CCCN(C(=O)c2ccc3ncccc3c2)C1 23128844 PZSYYSNKMHFKMF-QFIPXVFZSA-N 477.634 3.777 0 50 JHAA COc1ccc(C(=O)N(Cc2ccc(OC)c(OCC3(C)COC3)c2)C[C@H]2CCCO2)cc1 299756023 BNTPRQGDVWBJNR-JOCHJYFZSA-N 455.551 3.941 0 50 JHAA COc1ccc(CN(C(=O)[C@@H]2C[C@@H]2c2ccc(Cl)cc2)[C@@H]2CCS(=O)(=O)C2)cc1OC 1775975849 GVSJDHQSWFPOGM-VAMGGRTRSA-N 463.983 3.677 0 50 JHAA COc1ccc2cc1OCCCN(C(=O)c1ccncc1)CC(=O)NCCc1c([nH]c3ccccc13)C2 1857704143 FUXSFDVAQQEFFV-UHFFFAOYSA-N 498.583 3.746 0 50 JHAA COc1cccc([C@H]2C[C@H](O)CN2C(=O)CCSCc2nc(O)c3c4c(sc3n2)CCC4)c1 1875309230 ZICALLKXAKIHJF-MAUKXSAKSA-N 485.631 3.852 0 50 JHAA O=C(Nc1cccc(C(=O)Nc2ccc(Cl)cn2)c1)N[C@@H]1CN(Cc2ccccc2)CC[C@@H]1CO 2325850143 NHHWWCRMIQGBSR-NFBKMPQASA-N 493.995 3.992 0 50 JHAA C[C@H](Sc1nc(CC(=O)Nc2nnc(C34CC5CC(CC(C5)C3)C4)s2)cs1)C(N)=O 2325852741 QVGNDRAMTRNPBU-OVKUEFIVSA-N 463.654 3.610 0 50 JHAA Cc1nc2ccc(C(=O)N3CCCCN[C@@H](c4ccccc4)CC(=O)NCCC3)cc2nc1C 2356163078 WLXHMMBBWGPCJL-XMMPIXPASA-N 459.594 3.710 0 50 JHAA COc1cc(N2CCOCC2)ccc1/C=C1/C(=O)N(Cc2ccccc2Cl)C(=O)N=C1O 1131202 YWLSOCHLLAXBAQ-LDADJPATSA-N 455.898 3.688 0 50 JHAA CCOc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(OC)cc2OC)c2ccccc2)cc1 1151286 OEKMVKYSPJQWGG-UHFFFAOYSA-N 470.547 3.937 0 50 JHAA COc1ccc(-n2c3c(cc(C(=O)NCc4ccc5c(c4)OCO5)c2=O)C(=O)CC(C)(C)C3)cc1 1151294 HBWUZYMWTFNCIG-UHFFFAOYSA-N 474.513 3.660 0 50 JHAA CCOC(=O)N1CCN(C(=O)c2ccc3c(=O)n(CCC4=CCCCC4)c(=S)[nH]c3c2)CC1 6531026 YJNYMVSEUUODFE-UHFFFAOYSA-N 470.595 3.864 0 50 JHAA COc1cc(=O)n2c(c1C(=O)N(C)[C@H](C)c1ccco1)CCN(C(=O)CCc1ccc(C)cc1)CC2 12039214 DTGPCMRFJSPIDC-HXUWFJFHSA-N 491.588 3.609 0 50 JHAA O=C(COc1ccc(N2CCN(c3ccccn3)CC2)nn1)NCC[C@H](c1ccccc1)c1ccco1 12204620 SIQWXTXWGCIAQI-HSZRJFAPSA-N 498.587 3.508 0 50 JHAA CC(=O)Nc1ccc(NC(=O)C23C[C@@H]4C[C@H](C2)CC(n2cnc(Br)n2)(C4)C3)cc1 13139100 OHIGHSCMAQWNBZ-XFKLWTPLSA-N 458.360 3.933 0 50 JHAA COc1cc(C(=O)Nc2ccc(S(=O)(=O)N(C)C3CCCCC3)cc2)cc(OC)c1OC 13983896 BTQMVNLWJNPZJP-UHFFFAOYSA-N 462.568 3.918 0 50 JHAA O=C(NCCc1c[nH]cn1)[C@@H]1C[C@H](COc2cccc(C(F)(F)F)c2)CN(Cc2ccncc2)C1 14530377 KLOPGLZOKNTEMW-VQTJNVASSA-N 487.526 3.700 0 50 JHAA COc1cccc(-c2cc3c(n(Cc4ccccn4)c2=O)CCN(C(=O)c2cn4ccccc4n2)C3)c1 14542448 XAHPRHRMMPMSID-UHFFFAOYSA-N 491.551 3.813 0 50 JHAA CSC[C@@H](C)N1CCC2(CC1)C(=O)N(Cc1ccccn1)C(=O)N2CCc1ccccc1 14732290 BXQNOGPQVIOXCI-HXUWFJFHSA-N 452.624 3.675 0 50 JHAA CCOC(=O)c1cnn(-c2nc(-c3ccc(OC)cc3)cs2)c1CN1C[C@H](C)O[C@H](C)C1 14878519 QRJILLRRYMVNRC-IYBDPMFKSA-N 456.568 3.790 0 50 JHAA COC(=O)c1c(OC(C)C)cc(=O)n2c1CCN(C(=O)c1cc(C3CC3)nc3ccccc13)CC2 14978950 FQFGATDQPJRKLC-UHFFFAOYSA-N 475.545 3.546 0 50 JHAA C[C@@H]1CCCCN1C(=O)[C@@H]1CCCN(c2cccc3c2C(=O)N(Cc2nccs2)C3=O)C1 14995973 FEUDJZCPLPQPGK-IAGOWNOFSA-N 452.580 3.557 0 50 JHAA CCOc1ccc(/C=C2/SC(=O)N(CC(=O)N3CCN(c4ccccc4)CC3)C2=O)c(OCC)c1 15009030 FUSCLVSNTPGGKT-XQNSMLJCSA-N 495.601 3.869 0 50 JHAA Cc1nc(CNC(=O)[C@@H]2CCCN(c3cccc4c3C(=O)N([C@@H]3CCOC(C)(C)C3)C4=O)C2)cs1 15072537 LUENJXLWNPXFQA-IEBWSBKVSA-N 496.633 3.538 0 50 JHAA CC[C@H](Sc1ncnc2c1sc1nc(N3CCOCC3)c3c(c12)CCCC3)C(=O)OC 20057769 DYYQZNFMUYHXRF-HNNXBMFYSA-N 458.609 3.999 0 50 JHAA Oc1ccc2cc([Sn](c3ccccc3)(c3ccccc3)c3ccccc3)ccc2c1 169816295 BRUAVTLVOVWVMU-UHFFFAOYSA-N 493.194 3.923 0 50 JHAA COc1ccc([C@@H]2[C@@H]3C(=O)N(c4cccc(F)c4)C(=O)[C@@H]3ON2c2ccccc2)c(OC)c1OC 226886429 NSOLINBOXUOZHN-YZUZCNPQSA-N 478.476 3.903 0 50 JHAA COc1cc([C@@H](CC(=O)Nc2ccc(F)cc2F)c2c(O)cc(C)oc2=O)c(OC)c2c1OCO2 253471396 QVZNLQWAFMDWJC-CYBMUJFWSA-N 489.427 3.839 0 50 JHAA COc1ccc(CCNC(=O)[C@@H](C)OC(=O)c2nn(-c3ccccc3C(F)(F)F)cc2O)cc1 1875255590 MGNXGKIXCCGULK-CQSZACIVSA-N 477.439 3.510 0 50 JHAA COc1ccc([C@H]2[C@H](C(=O)NCc3ccc(C)n(C)c3=O)CCC(=O)N2c2ccc(C)cc2)cc1 1875309420 PXLNAQSXIZZJPQ-RSXGOPAZSA-N 473.573 3.811 0 50 JHAA Cc1nnc(N(Cc2ccc(-n3cncn3)cc2)C2CC2)n1Cc1cccnc1OCC(F)(F)F 1875333209 IRIGAYFGOMUION-UHFFFAOYSA-N 484.486 3.721 0 50 JHAA COC(=O)c1cc(NC(=O)N2CCc3ccc(Br)cc3[C@@H]2CO)cc2[nH]ccc12 2325824039 MWWMGIHYBAOXRX-IBGZPJMESA-N 458.312 3.841 0 50 JHAA Cc1ccc(S(=O)(=O)N(CC(=O)N2CCN(c3ccccc3F)CC2)Cc2cccc(C)c2)cc1 1128600 WYQWGXQSXYWQIU-UHFFFAOYSA-N 495.620 3.982 0 50 JHAA Cn1cc(/C=C2\N=C(SCC(=O)Nc3ccc(OC(F)F)c(Cl)c3)N(C3CC3)C2=O)cn1 2793689 SAAXVEKUSIOYKY-UUASQNMZSA-N 481.912 3.748 0 50 JHAA CCOc1cc(CNCCSc2nnnn2C)cc(Br)c1OCc1ccc(F)cc1 2889958 QAFDMBNKFWYEKC-UHFFFAOYSA-N 496.406 3.971 0 50 JHAA CCC[C@]1(C2CCN(C(=O)COc3ccccc3Cl)CC2)NC(=O)N(Cc2ccco2)C1=O 11783682 REMLBYZNCAKGHD-XMMPIXPASA-N 473.957 3.841 0 50 JHAA CC[C@@H](NC(=O)C[C@]1(c2ccccc2C)CC(=O)N(CCCOC)C1=O)c1nc2cc(C)ccc2[nH]1 11789543 JJHIFVUJOHJVNI-LYZGTLIUSA-N 490.604 3.871 0 50 JHAA CCCC(=O)NCc1cc(NS(=O)(=O)c2cccc(C(F)(F)F)c2)cc(C(=O)OC)c1 12278950 LAZPYNTWQQXALQ-UHFFFAOYSA-N 458.458 3.709 0 50 JHAA CCOc1ccc(-c2nc(Cn3c(=O)c4cccnc4n(-c4ccccc4)c3=O)c(C)o2)cc1 12411987 QMVPWFRGSMQUTA-UHFFFAOYSA-N 454.486 3.958 0 50 JHAA COc1cc(=O)n2c(c1C(=O)NCc1ccsc1)CCN(Cc1ccc(C)c(C)c1)CC2 20599410 BLNSNPBOKIHKKJ-UHFFFAOYSA-N 451.592 3.524 0 50 JHAA CC1(C)O[C@@H]2[C@@H](OCc3ccccc3)O[C@H](/C(O)=C(\[N+]#N)S(=O)(=O)c3ccccc3)[C@@H]2O1 138425816 WNFRNJXAZOPOJP-VDHBNWCWSA-O 459.500 3.502 0 50 JHAA C[C@@H]1Cc2ccccc2N1S(=O)(=O)c1cccc(C(=O)N(C)C[C@H]2COc3ccccc3O2)c1 240871431 IKMYFAPHZWVZCI-NQIIRXRSSA-N 478.570 3.739 0 50 JHAA N=c1c(S(=O)(=O)c2ccccc2)c2[nH]c3ccccc3nc-2n1CCOC(=O)c1ccccc1F 334158416 MZHQFXMISJQADL-UHFFFAOYSA-N 490.516 3.778 0 50 JHAA COc1cc([C@H]2C3=C(O)N(C(C)=O)CC3=Nc3cccc4c3c2cn4C(C)C)ccc1OCC(N)=O 409413411 CXTZXCAZOKTDMG-XMMPIXPASA-N 488.544 3.945 0 50 JHAA Cc1cc(=O)c(C(=O)N2CCc3c(ncn3-c3ccccc3)C2)nn1-c1cccc(C(F)(F)F)c1 929075946 IBXLTDYJWJFNCD-UHFFFAOYSA-N 479.462 3.944 0 50 JHAA CC(=O)c1cccc(NS(=O)(=O)c2cc(C(=O)Nc3cccc(C(=O)O)c3)ccc2C)c1 1196972 VHYVSELSLMBVGA-UHFFFAOYSA-N 452.488 3.949 0 50 JHAA O=S(=O)(Oc1ccc(Cl)cc1C(=S)N1CCOCC1)c1ccc(Br)cc1 2142488 ROHPRDMAMOKPDL-UHFFFAOYSA-N 476.801 3.878 0 50 JHAA CCOC(=O)c1cc(Cc2ccccc2)sc1NC(=S)NCc1ccc(S(N)(=O)=O)cc1 2854663 CCFIDFDVKXMPLF-UHFFFAOYSA-N 489.644 3.650 0 50 JHAA COc1ccc([C@@H]2C[C@@H](C(F)(F)F)n3nc(C(=O)N(C)Cc4cn(C)nc4C)cc3N2)cc1OC 3634437 YGIVKXGYKXGWQS-JXFKEZNVSA-N 492.502 3.875 0 50 JHAA Cc1c(NC(=O)CCCN2C(=O)c3cccc4cccc(c34)C2=O)c(=O)n(-c2ccccc2)n1C 4425932 QNFIAXIFYORZDK-UHFFFAOYSA-N 468.513 3.653 0 50 JHAA Cc1cccc(CNC(=O)c2sc3ncnc(NC[C@@H]4COc5ccccc5O4)c3c2C)n1 11913489 QOXNRHBNUSCEFY-QGZVFWFLSA-N 461.547 3.885 0 50 JHAA COc1cccc(CC(=O)N2CCC3(CC2)c2ccccc2[C@@H](NC(=O)c2ccncc2)[C@@H]3OC)c1 11974692 DCSJXFKDGWUUAR-SXOMAYOGSA-N 485.584 3.693 0 50 JHAA COc1ccc(CCNC(=O)CN(c2cc(C)ccc2OC)S(=O)(=O)c2ccccc2)cc1 14185989 QIBPYCHBCXGNQS-UHFFFAOYSA-N 468.575 3.566 0 50 JHAA COCCCN1C(=O)N(Cc2ccccc2)C(=O)C12CCN([C@@H](C)Cc1ccc(O)c(OC)c1)CC2 14530581 VQUNKHIZSXAYLE-NRFANRHFSA-N 495.620 3.667 0 50 JHAA COc1cc(=O)n2c(c1C(=O)N[C@@H](C)c1ccco1)CCN(C(=O)CCCCc1ccccc1)CC2 14879346 WUDQIMONJVGRQM-FQEVSTJZSA-N 491.588 3.739 0 50 JHAA COc1ccc(CN2CC[C@H]3[C@H](CCC(=O)N3CCc3cccc(F)c3)C2)c(OC)c1OC 15070846 KZHFWGINBGVPSS-KNQAVFIVSA-N 456.558 3.907 0 50 JHAA COc1ccc(N2C(=O)C[C@@H](N3CCN(C(c4ccccc4)c4ccccc4)CC3)C2=O)cc1 96562025 AHPDPILTIXDCEF-RUZDIDTESA-N 455.558 3.734 0 50 JHAA COCCn1cc(C(=O)NC[C@@H]2C[C@H]3C=C[C@H]2C32CC2)c(=O)c(C(=O)NC2CCCCCCC2)c1 104458642 FDIQJKKRDJZZLC-DCLXLUIPSA-N 481.637 3.670 0 50 JHAA C[C@@H](NC(=O)c1ccc(CN2CCc3ccccc32)cc1)c1ccc(S(=O)(=O)N(C)C)cc1 116394845 GNZJWOGBSGYLNH-LJQANCHMSA-N 463.603 3.991 0 50 JHAA O=C(CN1C(=O)N[C@@H](c2ccc(Cl)cc2)C2=C1COC2=O)Nc1ccc(Cl)cc1F 169757856 ZLTQXJVTLUIECN-SFHVURJKSA-N 450.253 3.648 0 50 JHAA COc1cccc(N2CCN(C(=O)c3cc4n(n3)C[C@H](c3ccc(Cl)cc3)OC4)CC2)c1 169759586 KTZKTUPMVFWSRC-HSZRJFAPSA-N 452.942 3.779 0 50 JHAA C[C@H](C(=O)OCC(=O)N1c2ccccc2CCc2ccccc21)N1C(=O)[C@@H]2CCCC[C@H]2C1=O 240333699 FETMBKOOIVBJQX-DUXKGJEZSA-N 460.530 3.557 0 50 JHAA Cc1cc(F)c(S(=O)(=O)Nc2ccccc2)cc1NC(=O)C1CCN(c2cnccn2)CC1 1875333786 LRPHAOJDXAFDAP-UHFFFAOYSA-N 469.542 3.580 0 50 JHAA O=C(Nc1ccc(S(=O)(=O)c2ccc(Br)cc2)cc1)N1[C@H]2CCNC[C@H]1CC2 2325827415 FQYQRMLHYHUFRF-IAGOWNOFSA-N 464.385 3.640 0 50 JHAA COC(=O)[C@@](NC(=O)c1ccccc1OC)(Nc1ccc(OC(F)(F)F)cc1)C(F)(F)F 2192083 FVWNLVKPAMTLJX-KRWDZBQOSA-N 466.334 3.867 0 50 JHAA CCOc1cc(C(=O)Nn2c(=S)[nH]c3cc(OC)c(OC)cc3c2=O)cc(OCC)c1OCC 2194625 LIPQIZPRGIXLGJ-UHFFFAOYSA-N 489.550 3.656 0 50 JHAA Cc1ccnc(NS(=O)(=O)c2cc(OCC(=O)NC3CCCCC3)c(C)cc2Cl)c1 6270492 PONSULHSQOVEEM-UHFFFAOYSA-N 451.976 3.980 0 50 JHAA Cc1ccc(NC(=O)Cn2c(=O)n(Cc3nc(-c4ccccc4)no3)c(=O)c3ccccc32)cc1C 8593758 ZGJHNPQGQCPCAL-UHFFFAOYSA-N 481.512 3.517 0 50 JHAA COC(=O)c1ccc(NC(=O)CSc2nnc(NC(=O)c3ccccc3Cl)s2)cc1 9012176 SMWAGCWGVYKPFR-UHFFFAOYSA-N 462.940 3.961 0 50 JHAA Cc1ccccc1C[C@@H](C1CCN(C(=O)[C@@H]2CC(=O)c3ccccc32)CC1)N(C)C(=O)Cn1cccn1 11782945 QNKZGKDWXMZQTJ-SXOMAYOGSA-N 498.627 3.870 0 50 JHAA O=C(C[C@]1(c2ccccc2)CC(=O)N(CCc2ccccn2)C1=O)N(CC1CCC1)C[C@H]1CCCO1 11909642 SXPFFZYAPZJWAO-VAVYLYDRSA-N 489.616 3.519 0 50 JHAA COCCN1C(=O)C[C@](CC(=O)N2CCC[C@@H]2c2nc3ccccc3s2)(c2ccccc2F)C1=O 12039997 YLVVRDLLNLXDKM-FQRUVTKNSA-N 495.576 3.832 0 50 JHAA COc1ccc([C@@H]2CC(=O)N(CC(=O)NC[C@@H]3CCCO3)c3ccccc3S2)cc1OC 13593049 BXMMGIIKMOBSIV-JTSKRJEESA-N 456.564 3.569 0 50 JHAA Cc1noc(C)c1CC(=O)N1CCC([C@H](Cc2ccccc2)N(C)C(=O)c2ccccn2)CC1 14970983 WONQJJQIGSFCPY-VWLOTQADSA-N 460.578 3.851 0 50 JHAA CCc1c(C(=O)NCC2(N3CCOCC3)CCCCCC2)c(=O)cc(C)n1Cc1cccs1 20351924 YDLPSPPAKBZUIW-UHFFFAOYSA-N 471.667 3.984 0 50 JHAA CN(Cc1ccco1)C(=O)c1nn(C)c2c1C[C@@H](N1CCN(C3C4CC5CC(C4)CC3C5)CC1)CC2 23353462 VDRNWKLPPWPURL-ROHOOUGSSA-N 491.680 3.585 0 50 JHAA Cc1cccc(N2CCN(Cc3cccc(OCCCNC(=O)[C@@H]4CCCO4)c3)CC2)c1C 55168115 IJQRCBXYXIZACU-SANMLTNESA-N 451.611 3.690 0 50 JHAA Cc1cccc(N2C[C@H](C(=O)Oc3cccc(N4C(=O)[C@H]5[C@H]6C=C[C@@H]([C@H]7C[C@H]76)[C@H]5C4=O)c3)CC2=O)c1 239025584 BVACNIVVTQYJHI-RGNHMLESSA-N 482.536 3.511 0 50 JHAA Cc1cc(Cl)ccc1O[C@@H](C)C(=O)N1CCC(=O)N(Cc2cn3cccc(C)c3n2)CC1 299778497 QFBGGDGSJWRKPV-SFHVURJKSA-N 454.958 3.633 0 50 JHAA O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC2(C1)OCCO2)c1ccc2ccccc2c1 731191487 CEHMFDHWEVNWEK-VWLOTQADSA-N 469.541 3.638 0 50 JHAA O=C1CN(S(=O)(=O)Cc2ccccc2)CCCOc2cccc(c2)CC[C@H]2CCCCN12 1857705433 HRMXVCCRTUDTKE-HSZRJFAPSA-N 456.608 3.615 0 50 JHAA O=C(NCC[C@H]1CN(c2ncnc3n[nH]cc23)c2ccccc21)N[C@@H](Cc1ncc[nH]1)c1ccccc1 1875288300 WDJKELUWDGAZCG-UGKGYDQZSA-N 493.575 3.985 0 50 JHAA O=C(OCc1ccccc1)N1CCC[C@@](O)(Cn2cc(COc3ccccc3Cl)nn2)C1 1875320913 ZUYSLSAVKGZKID-QHCPKHFHSA-N 456.930 3.674 0 50 JHAA Cc1ccc(C)c(-n2nc(CS(C)(=O)=O)nc2-c2nn(-c3c(F)cccc3F)cc2C)c1 1875349369 UZLFGOBTUUWXKR-UHFFFAOYSA-N 457.506 3.868 0 50 JHAA C[C@H](c1ccccc1)[C@H](NC(=O)Nc1cnc(-c2ccc(Br)s2)nc1)C(N)=O 2325860871 XRPLAQQICXHZAX-BZNIZROVSA-N 460.357 3.747 0 50 JHAA O=C(CN(c1cc(Cl)cc(Cl)c1)S(=O)(=O)c1ccccc1)NCc1ccccn1 879899 YGKKGNGGONWNQH-UHFFFAOYSA-N 450.347 3.900 0 50 JHAA CCn1c(SCC(=O)c2ccc(OC)cc2)nnc1[C@@H](C)NC(=O)c1ccc(OC)cc1 1065711 GJTBZDBKLYBYPI-OAHLLOKOSA-N 454.552 3.781 0 50 JHAA CCOc1cc(/C=C2/NC(=O)NC2=O)cc(I)c1OCc1ccc(F)cc1 1145559 BEBAIBZOZSDFBE-OVCLIPMQSA-N 482.249 3.588 0 50 JHAA CCCCc1cc(=O)oc2cc(OCC(=O)N[C@H](Cc3c[nH]c4ccc(O)cc34)C(=O)O)ccc12 2136701 PILODEJWJAFZST-JOCHJYFZSA-N 478.501 3.513 0 50 JHAA biogenic CC[C@@H](C)NC(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(OC)c(Br)c1 2965819 RUKLUCOBXRONJB-OAHLLOKOSA-N 469.401 3.876 0 50 JHAA CCCOc1ccc([C@H]2C(C(=O)OCCOC)=C(C)N=C3SCCC(=O)N32)cc1OCC 3640286 PBNKTCHXHACOHL-NRFANRHFSA-N 462.568 3.714 0 50 JHAA CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(C(C)C)cc3)c(=O)n2[C@@H]1c1ccc(OC)cc1 8915532 WIBOXEWLTGYSRA-WLGHQHAYSA-N 476.598 3.930 0 50 JHAA CCC[C@@]1(C2CCN(Cc3c[nH]nc3-c3ccc(OC)cc3)CC2)NC(=O)N(C[C@@H]2CCCO2)C1=O 11789248 DCDVBQQGRFSHFH-HOFKKMOUSA-N 495.624 3.567 0 50 JHAA COC(=O)[C@@H]1CCCN1C(=O)c1cc(-c2cccc(-c3ccccc3)c2)cc(-n2cnnn2)c1 11869568 UARVYPRRTFULLZ-DEOSSOPVSA-N 453.502 3.774 0 50 JHAA C[C@H](Cc1ccc2c(c1)OCO2)CN1CCC2(CC1)C[C@@H]2C(=O)NCCc1nc2ccccc2n1C 12242576 UGEMCZGDBJGXKP-IFMALSPDSA-N 488.632 3.942 0 50 JHAA CCOC(=O)[C@]1(CCOc2ccccc2)CCCN(Cc2ccc(N3CCNC3=O)cc2)C1 14971630 YWUSKYWREOOGCT-SANMLTNESA-N 451.567 3.831 0 50 JHAA CCOC(=O)N1CCC(NC(=O)[C@@H]2CC23CCN(C(=O)c2ccccc2C(F)(F)F)CC3)CC1 14976517 YJKSZKMVJDRASE-IBGZPJMESA-N 481.515 3.685 0 50 JHAA COc1cccc(C[C@H](C2CCN(C(=O)CCn3ccc(C)n3)CC2)N(C)C(=O)c2cccnc2)c1 14989894 CUGMPMGGURJIAX-AREMUKBSSA-N 489.620 3.607 0 50 JHAA COCc1ccc(C(=O)N2CCC([C@@]3(CCC(C)C)NC(=O)N(Cc4ccccn4)C3=O)CC2)o1 15068666 CROXAFYMHRZRQQ-AREMUKBSSA-N 482.581 3.600 0 50 JHAA Cc1ccc(Nc2nc(C)cc(N3CCN(C(=O)Nc4ccc5c(c4)OCCO5)CC3)n2)cc1 64800431 UAQLDZWHCAXANZ-UHFFFAOYSA-N 460.538 3.962 0 50 JHAA CCOC(=O)c1ccc(N2C(=O)[C@@H]3[C@@H](ON(c4ccccc4)[C@H]3c3ccc(OC)cc3)C2=O)cc1 101880060 BVKWTDPJMPEXCZ-KMDXXIMOSA-N 472.497 3.923 0 50 JHAA CC[C@@H](C)N(CC(=O)Nc1cccc(C)c1C)C(=O)COC(=O)C12C[C@H]3C[C@@H](CC(O)(C3)C1)C2 221960618 SLGNAJJLEQVXHD-FQNDFFIISA-N 470.610 3.744 0 50 JHAA CS(=O)(=O)Nc1ccccc1C1=NN(S(=O)(=O)c2cccc(F)c2)[C@H](c2ccccc2F)C1 225497955 YGBJFSUXIBOQBW-QFIPXVFZSA-N 491.541 3.876 0 50 JHAA O=C1[C@@H]2[C@@H]3CCCN3[C@@]3(C(=O)Nc4ccc(F)cc43)[C@H]2C(=O)N1c1ccc(Cl)c(Cl)c1 227300441 GULCWEGUJSEAEC-KCXPTXFHSA-N 460.292 3.564 0 50 JHAA CN1C(=O)NC(=O)[C@]2(Cc3cc(C(F)(F)F)ccc3N3CC[C@H](c4ccccc4)C[C@@H]32)C1=O 248030817 KYCSAEHQZZKMBY-FCORRRHLSA-N 457.452 3.709 0 50 JHAA O=C(NCC[C@H]1CN(c2ncnc3n[nH]cc23)c2ccccc21)c1ccnc2[nH]c(CC3CC3)nc12 1875288127 OFDFFNLVBKSTBL-INIZCTEOSA-N 479.548 3.632 0 50 JHAA Cn1c(CN2C(=O)CCN(C[C@@H](c3ccc(Cl)cc3)C3CC3)C2=O)nc2ccccc2c1=O 1875329394 TZUXXXJZWHRLGL-HXUWFJFHSA-N 464.953 3.935 0 50 JHAA CCC(C)(C)OC1CN(c2ncc(S(=O)(=O)N3CC(OC(C)(C)CC)C3)cc2Cl)C1 2325824650 LIPRNSQKDBAWGF-UHFFFAOYSA-N 460.040 3.707 0 50 JHAA O=C(c1cccc2ccccc12)N1CCC(c2nc(-c3cc4c(nc3O)CCNC4)no2)CC1 2325850387 WTIBJSRMNWBKBK-UHFFFAOYSA-N 455.518 3.656 0 50 JHAA CC[C@H](C)[C@@H](C(=O)Nc1ccc(I)cc1)N1C(=O)c2ccccc2C1=O 637094 DZBAKSABDYQLOV-SJCJKPOMSA-N 462.287 3.941 0 50 JHAA CSc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(C(N)=O)cc2)c2ccc(C)cc2)cc1 1174720 JERLEWUYCPXISG-UHFFFAOYSA-N 469.588 3.650 0 50 JHAA CC(C)Cn1cc(C(=O)N[C@H](c2ccco2)C(F)(F)F)c(=O)c(C(=O)N2CCCCC2)c1 12053137 SYPLKAILVZODIX-LJQANCHMSA-N 453.461 3.757 0 50 JHAA COc1ccc(CCN2C(=O)N[C@](C)(C3CCN(C(=O)/C=C/c4cccs4)CC3)C2=O)cc1 12128226 JOLGNRFVTVYSJH-YHZGQTRVSA-N 467.591 3.562 0 50 JHAA CC(C)CC[C@@]1(C2CCN(C(=O)c3cc(Cl)ccc3F)CC2)NC(=O)N(CCN(C)C)C1=O 12160070 MWMBVRSAAXVPKU-DEOSSOPVSA-N 481.012 3.620 0 50 JHAA CC(=O)N[C@@H]1c2ccccc2C2(CCN(C(=O)c3ccc4[nH]cnc4c3)CC2)[C@H]1OCc1ccccn1 12242582 ZFFKLUNUBBQHMF-SXOMAYOGSA-N 495.583 3.908 0 50 JHAA O=C(NCCC(c1ccccc1)c1ccccc1)[C@H]1CC12CCN(C(=O)CCn1cncn1)CC2 12332159 RDFIJTSUMUAMPU-RUZDIDTESA-N 471.605 3.635 0 50 JHAA CCOC(=O)C1=C(CN2CCN(c3cccc(C)c3C)CC2)NC(=O)N[C@@H]1c1cc(C)ccc1C 12412491 NNNPRWPIIMBLQX-AREMUKBSSA-N 476.621 3.914 0 50 JHAA CN1C(=O)N(CCc2ccccc2)C(=O)C12CCN(Cc1cc3c(cc1Cl)OCO3)CC2 14741294 SNWNKYIINCMJBZ-UHFFFAOYSA-N 455.942 3.540 0 50 JHAA Cc1ccsc1CN1C[C@H](n2cnnn2)C[C@H]1C(=O)NC(c1ccccc1)c1ccccc1 14987783 DPABGAIXRYTCLR-YADHBBJMSA-N 458.591 3.764 0 50 JHAA CC(=O)OCC12c3ccccc3C(COC(C)=O)(c3ccccc31)[C@@H]1C(=O)N(c3ccccc3)C(=O)[C@@H]12 15799029 MONKWDMHSXRTON-CCSVULQMSA-N 495.531 3.518 0 50 JHAA CCOC(=O)C1=CN(C[C@@H]2CCCO2)C=C(C(=O)OCC)C1c1cccc(OC)c1OC(C)C 16447494 QMUDKUVTWRXVQQ-SFHVURJKSA-N 473.566 3.955 0 50 JHAA COc1ccc(/C=c2/sc3n(c2=O)[C@@H](c2cccs2)C(C(=O)OCC(C)C)=C(C)N=3)cc1OC 16700421 MGQWKZWPFDJWPL-PZDOZLBDSA-N 498.626 3.513 0 50 JHAA CS(=O)(=O)N(CC(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1)c1cccc(F)c1 19877662 OUTHHSOICKXXET-UHFFFAOYSA-N 481.593 3.526 0 50 JHAA CN1CCN(Cc2ccc3c(c2)CN(C(=O)c2ccc4c(c2)OCO4)CCO3)[C@@H](c2ccccc2)C1 299773293 CYSSQXNIHKKLSK-RUZDIDTESA-N 485.584 3.939 0 50 JHAA COc1ccc2cc1OCCCCN(C(=O)c1ccsc1)CC(=O)NC[C@H]1C[C@H]2N2CCC[C@@H]12 1704317109 GCOLWMSJTKFHNW-BHIFYINESA-N 483.634 3.713 0 50 JHAA O=C(OCC(=O)N1CCN(C/C=C/c2ccccc2)CC1)c1csc(CCc2ccccc2)n1 1875252251 VYXIOSGPNREYSD-KPKJPENVSA-N 475.614 3.943 0 50 JHAA CC1(C)Cc2cc(C(=O)N[C@H]3C[C@H]4CN(c5ccccn5)CCN4C3=O)sc2-c2ccccc21 1875267143 MGNCWIYWEMSVMW-RXVVDRJESA-N 472.614 3.863 0 50 JHAA COc1cc2ncn(CCCC(=O)N3C[C@@H](c4cccc(F)c4)OCC3(C)C)c(=O)c2cc1OC 1875333590 CMBWEWIHJHTHSI-QHCPKHFHSA-N 483.540 3.712 0 50 JHAA O=C(c1ccc(Cl)s1)N1CCC(C(=O)N2CCC[C@@H]2Cn2cc(-c3ccncc3)nn2)CC1 1875362496 HQUUGTOPAKSELL-GOSISDBHSA-N 485.013 3.598 0 50 JHAA COc1ccc(N2C(=O)c3ccc(-c4nc5ccccc5c(=O)o4)cc3C2=O)cc1OC(C)=O 714769 FQHPFFWCCAFTGU-UHFFFAOYSA-N 456.410 3.590 0 50 JHAA Cc1ccc(N2CCN(S(=O)(=O)c3ccc(I)cc3)CC2)cc1Cl 944457 ORXGBLCHAFEXQT-UHFFFAOYSA-N 476.767 3.764 0 50 JHAA COc1ccccc1N(CC(=O)Nc1ccccc1C(=O)N[C@@H](C)c1ccccc1)S(C)(=O)=O 1145622 OZZGQYFMUFUHGX-SFHVURJKSA-N 481.574 3.591 0 50 JHAA CCc1ccccc1N(CC(=O)Nc1ccc(C(=O)OC)cc1)S(=O)(=O)c1ccccc1 2851872 UFMBPAXCLIRAQK-UHFFFAOYSA-N 452.532 3.870 0 50 JHAA Cc1cccc(C(=O)NCCc2nnc(SCC(=O)c3ccc(Br)cc3)n2C)c1 2859290 PBCIJSZLJKAUIH-UHFFFAOYSA-N 473.396 3.834 0 50 JHAA Cc1ccc(S(=O)(=O)N(C)CCCC(=O)Nc2cccc(I)c2)cc1 2866804 GWSGOEZUZNACOB-UHFFFAOYSA-N 472.348 3.639 0 50 JHAA CC1=C(C(=O)Nc2ccccc2)[C@H](c2ccc(C)o2)n2c(s/c(=C/c3ccccc3)c2=O)=N1 6862403 MONIZKDGSOVJSD-QFVBLGFASA-N 455.539 3.775 0 50 JHAA COc1ccc(CCNC(=O)NCCCCCCNC(=O)NCCc2ccc(OC)cc2)cc1 8935061 FYWQAVPFJSZKTL-UHFFFAOYSA-N 470.614 3.648 0 50 JHAA CS(=O)(=O)Nc1ccc(C2=NN(S(=O)(=O)c3ccccc3)[C@@H](c3ccccc3F)C2)cc1 9392344 QCFJIIMVCVMUEC-JOCHJYFZSA-N 473.551 3.737 0 50 JHAA Cc1ncc2c(c1CNC(=O)Cc1ccsc1)CCN(C(=O)c1cccc(N3CCCC3=O)c1)C2 11786764 BFWZWSHFBMIOCX-UHFFFAOYSA-N 488.613 3.636 0 50 JHAA O=C(NCCc1cccs1)c1cn(C[C@H]2CCCO2)cc(C(=O)NC2CCCCCCC2)c1=O 12282141 ZQLNJJLVFNNIEL-HXUWFJFHSA-N 485.650 3.904 0 50 JHAA CCOC(=O)C1=C(CN2CCN(c3cccc(C)c3C)CC2)NC(=O)N[C@H]1c1ccc(Cl)cc1 12412546 AQAXNGYPOJWNQU-DEOSSOPVSA-N 483.012 3.950 0 50 JHAA O=C(Nc1nc2c(s1)C(=O)C[C@@H](C(=O)NCC1(c3ccccc3)CCOCC1)C2)c1ccco1 12449927 GHRPSYJHTARRDS-INIZCTEOSA-N 479.558 3.598 0 50 JHAA CCCn1cc(CN2CCC[C@H](CCC(=O)N3CCN(Cc4ccccc4)CC3)C2)c(C)n1 12571365 FOIUEITUKWWIQT-RUZDIDTESA-N 451.659 3.938 0 50 JHAA CS(=O)(=O)N(CC(=O)N1CCN(c2ccccc2)CC1)c1ccc(Oc2ccccc2)cc1 14186119 PKXZRLFANKMFTJ-UHFFFAOYSA-N 465.575 3.594 0 50 JHAA CCOC(=O)c1nn(CCC(F)(F)F)c2c1CN(C(=O)c1cc(-c3ccccc3F)n[nH]1)CC2 14536031 PFZRILVBSAXGRQ-UHFFFAOYSA-N 479.434 3.740 0 50 JHAA CCOC(=O)[C@H]1CCCCN1C(=O)c1cc(-c2cc(Cl)ccc2OC)cc(-n2cnnn2)c1 14992741 BMLWQLOAWZDNNI-HXUWFJFHSA-N 469.929 3.549 0 50 JHAA Cn1cc(CN2CCC(O)(c3ccc4oc(C(=O)NCc5ccccc5F)cc4c3)CC2)cn1 15006349 AKSVKOAJCWJJNN-UHFFFAOYSA-N 462.525 3.719 0 50 JHAA CCOC(=O)c1cnn(-c2cc(=O)n(C)c3ccccc23)c1CN[C@H](C)c1csc(C)n1 64157848 CZBIHUPDBNDDTN-CQSZACIVSA-N 451.552 3.517 0 50 JHAA COc1ccc(N2C(=O)C[C@H](Sc3nc4ccccc4c(=O)n3-c3ccccc3)C2=O)cc1 100116438 FHHBFQAUZBJUDP-NRFANRHFSA-N 457.511 3.819 0 50 JHAA CCOc1ccc(NC(=O)[C@H](Cc2ccccc2)N2C(=O)[C@H]3[C@H]4C=C[C@@H]([C@H]5C[C@H]54)[C@H]3C2=O)cc1 239203432 SJQWNFZUAYQVHY-BTVAPOHRSA-N 456.542 3.688 0 50 JHAA COc1ccc(NC(=O)C[C@H](c2cc(OC)c3c(c2)OCO3)c2c(O)cc(C)oc2=O)cc1 253470786 DNWNXSNNDCBSIT-QGZVFWFLSA-N 453.447 3.560 0 50 JHAA COc1cc([C@@H](CC(=O)NCc2ccco2)c2c(O)c3ccccc3oc2=O)c(OC)c2c1OCO2 253471704 XQNQDKZSWHWPQT-MRXNPFEDSA-N 493.468 3.676 0 50 JHAA CCOC(CN(CCc1ccccc1)C(=O)CCCc1ccccc1NC(=O)[C@H](C)N)OCC 261506881 BYQKICKVFZLSQO-NRFANRHFSA-N 469.626 3.765 0 50 JHAA O=S(=O)(NCc1ncc(C(F)(F)F)cc1Cl)c1cnn(-c2ccc(C(F)(F)F)cn2)c1 263639830 KVEGXSOQFFFMBE-UHFFFAOYSA-N 485.797 3.832 0 50 JHAA COc1ccc(NC(=O)N[C@H]2CCCN(c3ccccc3Cl)C2=O)cc1-n1nnnc1C1CC1 1875303836 PPTOTKJGQCJOTI-KRWDZBQOSA-N 481.944 3.519 0 50 JHAA COc1ccc(C2(CNC(=O)N[C@H]3CCO[C@@H](c4cncn4C)C3)CCCCC2)cc1OC 1875337216 QPYGKFGKIJWMHR-SIKLNZKXSA-N 456.587 3.859 0 50 JHAA COc1cccc(CC(=O)N2CCc3ccc(NC(=O)N[C@](C)(CO)c4cccc(O)c4)cc32)c1 2325851008 MXHMADKVWAVCAX-HHHXNRCGSA-N 475.545 3.562 0 50 JHAA COC(=O)c1ccc(C)c(NC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccc(OC)cc2)c1 1139781 BOAWVOPONLPCOW-UHFFFAOYSA-N 482.558 3.933 0 50 JHAA CC(=O)Nc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2ccc(C(=O)O)cc2)cc1 2275183 AZYFTAYNMPTQPL-UHFFFAOYSA-N 477.502 3.831 0 50 JHAA CCOc1ccc(N(CC(=O)N[C@H](C)CC)S(=O)(=O)c2ccc(Br)cc2)cc1 2829881 XZXYNHFMRCYUJT-OAHLLOKOSA-N 469.401 3.958 0 50 JHAA O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)OCc1ccccc1 5706751 NRTMQKMHFPBQNP-DQEYMECFSA-N 485.540 3.818 0 50 JHAA in-vitro CN(C1CCOCC1)C1CCN(c2ccc(CC(=O)NCCc3cccc(F)c3)cc2)CC1 12152302 BSSOOWLZZUSDGN-UHFFFAOYSA-N 453.602 3.807 0 50 JHAA O=C(NCc1nnc(SC[C@@H]2CCCO2)n1Cc1ccccc1)c1cc(-c2ccccc2)n[nH]1 12241998 OWYSCRAELJIFJZ-FQEVSTJZSA-N 474.590 3.918 0 50 JHAA Cc1ccc([C@@H]2NC(=O)N[C@@](O)(C(F)(F)F)[C@@H]2C(=O)c2ccc(Br)cc2)cc1 13403797 NIODRQCZEOICID-MPGHIAIKSA-N 457.246 3.861 0 50 JHAA O=C(CCCc1ccccc1)N1CC(=O)N(Cc2cccnc2)C[C@@H](OCc2ccccc2)C1 14534464 BRZLQLSRHLQKFS-AREMUKBSSA-N 457.574 3.861 0 50 JHAA CN(Cc1cscn1)C(=O)c1nn(Cc2ccccc2)c2c1CN(Cc1ccc(O)cc1)CC2 14541234 MQAABBBFUVHZMG-UHFFFAOYSA-N 473.602 3.924 0 50 JHAA CN(C)CCNC(=O)[C@@H]1C[C@H](COc2cccc(C(F)(F)F)c2)CN(Cc2ccc(O)cc2)C1 14742875 IEYLARUJWNKDQE-VQTJNVASSA-N 479.543 3.606 0 50 JHAA CN1CCCCC[C@@H]1C(=O)NCc1nnc(SCc2ccncc2)n1-c1ccc(F)cc1 14975161 RRTYPDPKMXFWOQ-HXUWFJFHSA-N 454.575 3.584 0 50 JHAA CCOc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCC(Cc4ccccc4)CC3)CC2)cc1 16475493 TVMLOSHBPOJNIN-UHFFFAOYSA-N 470.635 3.967 0 50 JHAA COc1ccc(-c2nn3c(nc2=O)-c2ccccc2N2C(=O)c4c(ccc(OC)c4OC)[C@H]23)cc1 170621855 SGHOVODTMXCBLY-RUZDIDTESA-N 468.469 3.519 0 50 JHAA CC1(C)OC(=O)C2(C(=O)O1)[C@H](c1ccco1)[C@H](C(=O)c1ccc(F)cc1)N1N=Cc3ccccc3[C@H]12 230201818 LRKLLCCCWIXGOE-XPNTWCBSSA-N 488.471 3.981 0 50 JHAA CCCOC(=O)c1ccc(NC(=O)[C@H](Cc2ccccc2)N2C(=O)[C@H]3[C@H]4C=C[C@H]([C@H]3C2=O)[C@@H]2C[C@@H]42)cc1 239235853 WWACTHJAZSHDFP-JGWBXBOGSA-N 498.579 3.856 0 50 JHAA C[C@H](OC(=O)c1cccc(NS(=O)(=O)Cc2ccccc2)c1)C(=O)N[C@@H]1CCCC[C@H]1C 241720775 QSBZXEZQQYEQIO-KGVIQGDOSA-N 458.580 3.869 0 50 JHAA Cn1cc(C[C@@H](NC(=O)OC(C)(C)C)C(=O)Nc2nc(-c3ccco3)n[nH]2)c2ccccc21 409414275 JZFYOFVSDPWIRV-MRXNPFEDSA-N 450.499 3.631 0 50 JHAA CC(=O)c1ccc(S(=O)(=O)N2CCC(C(=O)N[C@@H](C)c3ccc(Br)s3)CC2)cc1 1875354558 JCOKAICDRKZVKW-ZDUSSCGKSA-N 499.452 3.991 0 50 JHAA O=C(C[C@@H]1C(=O)Nc2ccccc2N1S(=O)(=O)c1cccs1)Nc1cccc(Cl)c1 623614 JIKPZSZRAFFRLW-QGZVFWFLSA-N 461.952 3.946 0 50 JHAA Cc1ccc(S(=O)(=O)N2C(=O)CC[C@H]2c2nc(-c3ccc(Br)cc3)no2)cc1 2858853 OJGSLMDQRJENCD-INIZCTEOSA-N 462.325 3.860 0 50 JHAA O=C(NC1CCCCCCC1)c1cn(C[C@H]2CCCO2)cc(C(=O)N2CCCCCC2)c1=O 11869275 OSHNPBSPGLBMJT-OAQYLSRUSA-N 457.615 3.886 0 50 JHAA COc1ccc([C@@]2(CC(=O)N(CC3CC3)C[C@H]3CCCO3)CC(=O)N(CCC(C)C)C2=O)cc1 11967687 MPVMSWRTOQUUNR-YIXXDRMTSA-N 470.610 3.546 0 50 JHAA Cc1ncc2c(c1CNC(=O)c1ccccc1F)CCN(C(=O)c1ccccc1-n1cccn1)C2 12079977 JNSNDIHALKMPPL-UHFFFAOYSA-N 469.520 3.843 0 50 JHAA COc1cccc(C(=O)N[C@H](C)c2nnc3n2CCN(Cc2ccc(OC(C)C)cc2)CC3)c1 12190320 WTXYOCIVTKWOJF-LJQANCHMSA-N 463.582 3.623 0 50 JHAA COCCN1C(=O)N(Cc2cccc(OC)c2)C(=O)C12CCN(C/C=C/c1ccccc1OC)CC2 14747852 MHQDLFPBNXNUFX-JXMROGBWSA-N 493.604 3.662 0 50 JHAA O=C(NCCCc1ccccc1)c1nn(Cc2ccncc2)c2c1CN(C(=O)c1ccccc1)CC2 14748746 LANOXDSAHOEICI-UHFFFAOYSA-N 479.584 3.888 0 50 JHAA COC(=O)c1cc(CNC(=O)c2cnsn2)cc(NC(=O)C2(c3ccc(Cl)cc3)CC2)c1 14993966 BWTJDZYOTWGFEI-UHFFFAOYSA-N 470.938 3.578 0 50 JHAA CC(C)Cn1c(CNC(=O)[C@H]2COc3ccccc3O2)nnc1SCc1ccccc1F 15066626 DNDOAVPVLMPPGO-HXUWFJFHSA-N 456.543 3.822 0 50 JHAA COC(=O)c1ccc(NC(=O)C[C@H]2C(=O)N(c3ccc(C)cc3)C(=O)N2Cc2ccco2)cc1 16382955 ZAUYUESIRCHQJQ-NRFANRHFSA-N 461.474 3.741 0 50 JHAA O=C(CCN1C(=O)c2cccc3cccc(c23)C1=O)N1CCN(C/C=C/c2ccccc2)CC1 20083234 JJBGBDXTXPCKJE-RMKNXTFCSA-N 453.542 3.684 0 50 JHAA CCCN1CCN([C@H]2CCc3c(sc4ncn(CCc5cccc(OC)c5)c(=O)c34)C2)CC1 20999100 XTCXZSZVCAGFKD-FQEVSTJZSA-N 466.651 3.594 0 50 JHAA O=C(CCCCCN1C(=O)[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@H]34)[C@H]2C1=O)OCC(=O)c1ccc(Cl)cc1 239433133 XGJFWKHFKGYKQH-BVPHUKPHSA-N 455.938 3.679 0 50 JHAA COc1cc([C@H](CC(=O)Nc2ccc(F)cc2F)c2c(O)cc(C)oc2=O)cc2c1OCO2 253471554 VDBIEGAKINHLHT-AWEZNQCLSA-N 459.401 3.830 0 50 JHAA O=C(NC[C@H]1CCCN(C(=O)c2cnn(-c3ccc(Cl)cc3)n2)C1)Nc1cccc(F)c1 1292523421 DMDBBQIKDAHKJC-OAHLLOKOSA-N 456.909 3.734 0 50 JHAA COC(=O)c1cc(NC(=S)NC(=O)C(c2ccccc2)c2ccccc2)cc(C(=O)OC)c1 679015 ZXXXKEXUTFFQAT-UHFFFAOYSA-N 462.527 3.905 0 50 JHAA COC(=O)C1=CN(Cc2ccc(C)cc2)C=C(C(=O)OC)C1c1cc(OC)c(OC)c(OC)c1 781151 IGKWIHYNVWWXOU-UHFFFAOYSA-N 467.518 3.734 0 50 JHAA COC(=O)c1c(C)oc2ccc(N(C(=O)c3ccncc3)S(=O)(=O)c3ccccc3)cc12 1209923 DKISKQNHOKXADD-UHFFFAOYSA-N 450.472 3.959 0 50 JHAA CS(=O)(=O)Nc1cccc(C2=NN(S(=O)(=O)c3ccccc3)[C@@H](c3cccs3)C2)c1 8667135 YHSVZPYZYQJCEP-LJQANCHMSA-N 461.590 3.660 0 50 JHAA CC[C@@H]1CCCCN1C(=O)C[C@@]1(c2ccccc2)CC(=O)N(Cc2ccc3c(c2)OCO3)C1=O 11868825 TXJBSRORARIZJL-ZBLYBZFDSA-N 462.546 3.793 0 50 JHAA CN(Cc1nccn1C)[C@@H]1CCc2c(sc3ncn(Cc4ccccc4Cl)c(=O)c23)C1 12241572 JGSNTBLNUJMZLN-MRXNPFEDSA-N 453.999 3.883 0 50 JHAA CCOC(=O)c1cnn(-c2ccc(C)cc2)c1CN1CCC(N2CCC[C@H](C(=O)OCC)C2)CC1 12245359 QCOCNDIJMYZSOO-NRFANRHFSA-N 482.625 3.597 0 50 JHAA COC(=O)c1c(S(=O)(=O)Nc2ccccc2C)sc2c1CCN(C(=O)C1=CCCC1)C2 12246675 PJXMMAADAZLQEY-UHFFFAOYSA-N 460.577 3.639 0 50 JHAA COc1ccc(C(=O)NCc2nnc(SCc3ccncc3)n2Cc2ccccc2)cc1OC 12452135 UHQNGLAEKBDYSM-UHFFFAOYSA-N 475.574 3.961 0 50 JHAA CO[C@@H]1O[C@H](COC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1 12620341 XJKNQPQTQXKNOC-IQXSCUCBSA-N 476.481 3.666 0 50 JHAA biogenic,in-vitro O=C(c1ccn(COc2ccc(Br)cc2Cl)n1)N1N=C(C(F)F)C[C@]1(O)C(F)F 13960079 UQHKLMIKPLDLCN-INIZCTEOSA-N 499.646 3.756 0 50 JHAA Cc1cccc(N2CCN(C(=O)c3cn(C4CC4)cc(C(=O)NCc4ccccc4)c3=O)CC2)c1C 14997288 FBKPCOIWCGTENJ-UHFFFAOYSA-N 484.600 3.692 0 50 JHAA COc1cc(/C=C2\NC(=S)N(C)C2=O)c(Br)cc1OCc1ccc(F)cc1 15856604 RMPFOJMLVADGSD-CHHVJCJISA-N 451.317 3.863 0 50 JHAA COc1cc2nc(N(C)C)c(CN(CCN(C)C)C(=O)Cc3ccc(F)cc3)cc2c(OC)c1OC 19222271 UDJRIKBJGTVJHQ-UHFFFAOYSA-N 498.599 3.599 0 50 JHAA COc1ccc(S(=O)(=O)N(CC(=O)N[C@@H]2C[C@H]3CC[C@H]2C3)c2ccc(Cl)cc2)cc1OC 101469048 CYFUIPXZCCBDQS-TWOQFEAHSA-N 478.998 3.857 0 50 JHAA COc1ccc2occ([C@@H]3CC(=O)Oc4cc(C)n(CCc5ccc(O)cc5)c(=O)c43)c(=O)c2c1 253399030 CNVJITJMNSEUFI-IBGZPJMESA-N 473.481 3.661 0 50 JHAA biogenic Cc1ccc(C)c(S(=O)(=O)N2Cc3ccccc3C[C@@H]2C(=O)Nc2ccc(CN)c(F)c2)c1 1875340527 GVETYTMUUUHKCG-HSZRJFAPSA-N 467.566 3.656 0 50 JHAA C[C@@H](C(=O)Nc1ccc(I)cc1)N1c2cccc3cccc(c23)S1(=O)=O 1059972 GZNQXVCDQVEYRZ-LBPRGKRZSA-N 478.311 3.980 0 50 JHAA CCOc1cc(OCC)c(/C=C2/SC(=O)N([C@@H](C)C(=O)OC)C2=O)cc1Br 1134034 GQJGHMKOAAHQIP-CYANDVJASA-N 458.330 3.844 0 50 JHAA Cc1cccc(CN(CC(=O)Nc2ccc(C(N)=O)cc2)S(=O)(=O)c2ccc(Cl)cc2)c1 1155317 QQHJJWLNTDQKGL-UHFFFAOYSA-N 471.966 3.577 0 50 JHAA C/C(Cl)=C\Cn1c(=O)c2c(nc(Br)n2Cc2ccc(Cl)cc2)n(C)c1=O 5296990 JZFDSCTUJVXKHP-JXMROGBWSA-N 458.143 3.504 0 50 JHAA CC(C)CC[C@@]1(C2CCN(C(=O)c3cc(C(C)C)on3)CC2)NC(=O)N(Cc2ccccn2)C1=O 11785478 ZJRIAXQHTPLYMO-SANMLTNESA-N 481.597 3.972 0 50 JHAA C[C@H](NC(=O)C1CCOCC1)c1nnc2n1CCN(Cc1ccc(-c3ccccc3)cc1)CC2 11815028 JVLBNWZORIYIMS-FQEVSTJZSA-N 459.594 3.607 0 50 JHAA COCCN1C(=O)N[C@@](Cc2ccccc2Cl)(C2CCN(C(=O)[C@H](C)c3ccccc3)CC2)C1=O 12280304 SGILQPGHMKWOPG-WINIVTDRSA-N 498.023 3.862 0 50 JHAA CCn1nc(C(=O)N2CCN(c3ccccc3)CC2)c2c1CCN(Cc1c[nH]nc1-c1ccccc1)C2 14535578 BFPBSUPDQITFPN-UHFFFAOYSA-N 495.631 3.814 0 50 JHAA COCCCN1C(=O)N(Cc2ccc3ccccc3c2)C(=O)C12CCN(Cc1cn(C)nc1C)CC2 14746122 AHIXMYJKLVNWEU-UHFFFAOYSA-N 489.620 3.717 0 50 JHAA COC(=O)c1ccccc1-c1cc(C)cc2c1O[C@@H](CNC(=O)Cc1cn3ccsc3n1)C2 14990191 YULWBAJMNSXIOS-GOSISDBHSA-N 461.543 3.820 0 50 JHAA Cc1cc(C)c(-n2nnnc2SCC(=O)N2c3ccc(C)cc3[C@@H]3CN(C)CC[C@H]32)c(C)c1 15276164 CWZXJGYEANDEOS-RBBKRZOGSA-N 462.623 3.823 0 50 JHAA COc1ccccc1N1CCN(C(=O)CN(c2ccccc2)S(=O)(=O)c2ccc(C)cc2)CC1 15835972 XKZDEEGOIWOTCG-UHFFFAOYSA-N 479.602 3.548 0 50 JHAA COc1ccc(OC)c(NC(=O)CN(C2CCCCC2)S(=O)(=O)c2ccc(F)cc2)c1 16193596 JFHHDWSOLGESSW-UHFFFAOYSA-N 450.532 3.805 0 50 JHAA CCCN1CCN([C@@H]2CCc3c(sc4ncn(CCc5cccc(OC)c5)c(=O)c34)C2)CC1 20999099 XTCXZSZVCAGFKD-HXUWFJFHSA-N 466.651 3.594 0 50 JHAA Cc1ccc(CN2C[C@@H](C(=O)N3CCC[C@@H](c4nc(-c5cccc(F)c5)no4)C3)CC2=O)cc1 110342386 KGHCPKZWCXAQNK-RTWAWAEBSA-N 462.525 3.939 0 50 JHAA CC(C)(C)OC(=O)N1CCC(C(=O)N[C@H]2CCCN(c3cc(-c4ccc(F)cc4)n[nH]3)C2)CC1 169753622 DYNIXLNRCUJXHD-FQEVSTJZSA-N 471.577 3.948 0 50 JHAA Cc1ccc([C@H]2Cn3cnc(C(=O)N4CCC(C(=O)NCc5cccs5)CC4)c3CO2)cc1 169758932 BSYFHQYZJDORPQ-JOCHJYFZSA-N 464.591 3.693 0 50 JHAA O=C(COc1cccc([C@@H]2CC(c3ccccc3)=NN2C(=O)c2ccccc2)c1)N1CCOCC1 241657677 PYHOQNMEDIJHCF-SANMLTNESA-N 469.541 3.916 0 50 JHAA Cc1nc(C)c(CC(=O)N2CCCCN3CCCC[C@H]3CCc3cccc(c3)OCC2)c(O)n1 1857700524 DLTXULFSUPTLST-QHCPKHFHSA-N 466.626 3.830 0 50 JHAA CCc1ncc(S(=O)(=O)N2CCCCN3CCCC[C@@H]3CCc3cccc(c3)OCC2)[nH]1 1857702177 CKRTZFAGOZNLIV-OAQYLSRUSA-N 460.644 3.623 0 50 JHAA C[C@@H]1CCCN(S(=O)(=O)c2ccc(NC(=O)N3CC(OCCCc4ccccc4)C3)cc2)C1 1875312920 KEEQDZANOXKDEE-HXUWFJFHSA-N 471.623 3.973 0 50 JHAA COc1ccc(S(=O)(=O)Nc2ccc(C)cc2NS(=O)(=O)c2ccc(OC)cc2)cc1 655974 NQHHOPSWICUGOI-UHFFFAOYSA-N 462.549 3.614 0 50 JHAA CCOC(=O)CSc1nnc2n(-c3ccccc3)c(=O)c3c4c(sc3n12)C[C@H](C)CC4 985940 BSLALVQAUCUGHV-CYBMUJFWSA-N 454.577 3.875 0 50 JHAA CC1=C(C(=O)OC(C)C)[C@@H](c2ccc(Cl)cc2)n2c(s/c(=C\c3ccc(C(=O)O)cc3)c2=O)=N1 1901599 CLMDJSODPIRAQF-JAORQVBISA-N 496.972 3.538 0 50 JHAA CCOc1cc([C@@H]2NC(=O)N[C@](O)(C(F)(F)F)[C@@H]2C(=O)c2ccc(Cl)cc2)ccc1O 2505834 GVRCKTDQJDJBPP-TXPKVOOTSA-N 458.820 3.548 0 50 JHAA aggregator Cc1ccc(S(=O)(=O)NCCCC(=O)Oc2cc3oc(=O)c4c(c3cc2Cl)CCC4)cc1 2997488 ILJAMNVYUCVNIE-UHFFFAOYSA-N 475.950 3.908 0 50 JHAA O=C1c2cccc3cccc(c23)C(=O)N1CC1CCN(C[C@@H](O)COc2ccccc2F)CC1 9434029 KUNYJXUXNJLOLI-HXUWFJFHSA-N 462.521 3.727 0 50 JHAA COC(=O)c1c(S(=O)(=O)Nc2ccc3c(c2)CCC3)sc2c1CCN(C(=O)C1CCCC1)C2 12151583 OWCHXZRAZWOTRU-UHFFFAOYSA-N 488.631 3.899 0 50 JHAA CO[C@H]1[C@H](NC(=O)CSC)c2ccccc2C12CCN(Cc1cnn(-c3ccccc3)c1)CC2 12212765 WEJDISXDZDXLQJ-FTJBHMTQSA-N 476.646 3.955 0 50 JHAA COC(=O)c1c(S(=O)(=O)Nc2ccc(Cl)cc2)sc2c1CCN(C(=O)C(C)(C)C)C2 12244698 SKRINJZDECZDCI-UHFFFAOYSA-N 471.000 3.920 0 50 JHAA O=C([C@@H]1CC=CCC1)N1CCC([C@@]2(c3cccnc3)NC(=O)N(CCc3cccs3)C2=O)CC1 12246875 ROHDFLLHZIXCSF-BCHFMIIMSA-N 478.618 3.728 0 50 JHAA COc1ccccc1-c1ccnc(-n2ncc(C(=O)N3CCN(c4ccc(O)cc4)CC3)c2C2CC2)n1 14982221 XFPQAYQBFKZHCS-UHFFFAOYSA-N 496.571 3.883 0 50 JHAA COCCCN1C(=O)C[C@](CC(=O)N2CCCC[C@H]2c2nc3ccccc3[nH]2)(c2ccccc2)C1=O 14995586 ONHXIFPGAGNKTM-NEKDWFFYSA-N 488.588 3.740 0 50 JHAA Cc1ccc2nc3c(cc2c1)C[C@]1(C(=O)NC(=O)N(Cc2ccccc2)C1=O)[C@H]1CCCCN31 208131836 CNNATDUEXDWOKJ-AJTFRIOCSA-N 454.530 3.723 0 50 JHAA Cc1cc(C)cc(N2C[C@H](C(=O)Oc3cccc(N4C(=O)[C@H]5[C@H]6C=C[C@@H]([C@H]7C[C@H]76)[C@H]5C4=O)c3)CC2=O)c1 239174554 QFRZTGLMRZCAIU-XNZILULISA-N 496.563 3.819 0 50 JHAA CN(C)c1ccc(-c2cncc(C(=O)N3CCNC(=O)[C@H]3c3cccc(Br)c3)c2)cc1 2325862062 HYCOSOHYHOIFBZ-JOCHJYFZSA-N 479.378 3.890 0 50 JHAA COc1cc(S(=O)(=O)N[C@@H](CO)Cc2c[nH]c3ccccc23)ccc1-c1cc[nH]c2nccc1-2 2325898513 IDZQMYHHKPGKAW-QGZVFWFLSA-N 476.558 3.553 0 50 JHAA COc1ccccc1N1CCN(C(=O)c2ccc(N(Cc3ccc(C)cc3)S(C)(=O)=O)cc2)CC1 784188 KWKJIHGXOQBHES-UHFFFAOYSA-N 493.629 3.932 0 50 JHAA O=C(CSc1nc2ccccc2s1)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1 2841842 OABMYAYUBKDDJW-UHFFFAOYSA-N 457.562 3.618 0 50 JHAA CC(=O)c1cccc(NC(=O)COc2ccc(S(=O)(=O)N(C)Cc3ccccc3)cc2)c1 2859048 NKMRXORDUSNKCN-UHFFFAOYSA-N 452.532 3.727 0 50 JHAA CCCCN(CC)C(=O)CSc1nc2ccccc2c(=O)n1C[C@@H]1COc2ccccc2O1 2972182 NSCJELXSEYTNQA-GOSISDBHSA-N 467.591 3.977 0 50 JHAA COCCCN1C(=O)C[C@](CC(=O)N2CCCC[C@@H]2c2ccccn2)(c2ccccc2Cl)C1=O 11963723 YAGIMZQSUZMQSH-ATIYNZHBSA-N 483.996 3.912 0 50 JHAA CCOc1ccccc1N1CCN(C(=O)CC[C@]2(Cc3ccc(F)c(OC)c3)CCC(=O)N2)CC1 12056815 AZOTVSUSLMXKHH-MHZLTWQESA-N 483.584 3.553 0 50 JHAA COc1ccc(N2C(=O)c3cccc(N4CCC[C@@H](C(=O)N5CCC[C@@H](C)C5)C4)c3C2=O)cc1OC 12152333 NCMJWADUPROKBE-RTBURBONSA-N 491.588 3.979 0 50 JHAA COCCSc1ncc(-c2cccc(OC)c2)c([C@H]2CCCN(C(=O)[C@@H]3CCCN(C)C3)C2)n1 12190213 KZRMPNOTYNFDKU-LEWJYISDSA-N 484.666 3.939 0 50 JHAA CCC[C@@]1(C2CCN(C(=O)c3cccc4ccccc34)CC2)NC(=O)N(C[C@@H]2CCCO2)C1=O 14878993 YIHVJTVBFBEZHO-IDISGSTGSA-N 463.578 3.962 0 50 JHAA Cc1nc(CN(C)C(=O)C[C@]2(c3ccccc3F)CC(=O)N(C3CCCCC3)C2=O)cs1 14961439 USJYNRGRMOOOBX-XMMPIXPASA-N 457.571 3.969 0 50 JHAA Cn1cnnc1Sc1ccc(CN2CCC3(CC[C@H](CNC(=O)c4ccccc4)O3)CC2)o1 19838252 NTPMJXLQZRXNTC-LJQANCHMSA-N 467.595 3.503 0 50 JHAA O=C(CN1C(=O)N[C@@H](c2ccccc2Cl)C2=C1COC2=O)Nc1ccccc1C(F)(F)F 169764768 LPZZJRCWURCJLD-SFHVURJKSA-N 465.815 3.875 0 50 JHAA CCCc1nc(C(C)(C)O)c(C(=O)OC)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 205342736 XFIYSFZDSWUHEO-UHFFFAOYSA-N 460.538 3.745 0 50 JHAA COC(=O)CC[C@@H]1CN(Cc2ccccc2F)CC[C@@H]1N1CCN(c2ccccc2F)CC1 206946662 DPLPCCYAJDUSKX-QPPBQGQZSA-N 457.565 3.931 0 50 JHAA Cc1ccc(C)c(C(=O)COC(=O)[C@H](Cc2ccccc2)N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@@H]45)[C@H]3C2=O)c1 239321986 IZPBNGAWAXXAGX-NJTWEDCZSA-N 483.564 3.694 0 50 JHAA CCN(CC)c1ccc([C@@H]2[C@H](C(=O)OCC(C)C)C(=O)C[C@@](C)(O)[C@H]2C(=O)OCC(C)C)cc1 239338949 LLYCKJVJWFLVCN-ANNHOSHMSA-N 475.626 3.971 0 50 JHAA C[C@H]1CN(C[C@@H]2CCCN2C(=O)[C@H]2CCCN(C(=O)c3ccc(Cl)c(Cl)c3)C2)C[C@@H](C)O1 251701525 OCYTZFAMNMCVNJ-HNJRGHQBSA-N 482.452 3.946 0 50 JHAA COc1cccc(OC)c1[C@H]1CC(c2ccc(NS(C)(=O)=O)cc2)=NN1C(=O)c1ccco1 408525590 GXOXCOHYPLZKRG-GOSISDBHSA-N 469.519 3.660 0 50 JHAA Cn1ncc(Cl)c1C(=O)N1CCCC(=O)N2CCCC[C@H]2CCc2cccc(c2)OCC1 1857697366 RPRASMSYXKPOTH-IBGZPJMESA-N 458.990 3.702 0 50 JHAA O=C(Nc1cc(Br)cc(-c2nn[nH]n2)c1)[C@H]1CCN(c2ccc(Cl)c(Cl)c2)C1=O 1875330184 RKFKQMGJOBKSMN-CYBMUJFWSA-N 496.152 3.928 0 50 JHAA COc1cc2ncn(CCCC(=O)N3C[C@H](c4cccc(F)c4)OCC3(C)C)c(=O)c2cc1OC 1875333589 CMBWEWIHJHTHSI-HSZRJFAPSA-N 483.540 3.712 0 50 JHAA Cc1ccc2ccccc2c1Cn1c(Sc2nc3c(c(=O)n(C)c(=O)n3C)n2C)nc2ccccc21 709622 HSYREODPFSXKEL-UHFFFAOYSA-N 496.596 3.982 0 50 JHAA biogenic Cc1cccc(C)c1NC(=O)CSc1nnnn1-c1ccc(I)cc1 1078494 MYBKTDPEFRENKO-UHFFFAOYSA-N 465.320 3.615 0 50 JHAA CCOC(=O)c1ccc(NC(=O)CCC(=O)OCC(=O)c2ccc(Br)cc2)cc1 2825863 AJDYQZSMENDQPB-UHFFFAOYSA-N 462.296 3.771 0 50 JHAA COc1cc(NS(=O)(=O)c2ccc(NC(C)=O)cc2)c(OC)cc1NC(=O)c1ccccc1 6196216 PIVITZSMNXPUAY-UHFFFAOYSA-N 469.519 3.715 0 50 JHAA Cc1ccc(S(=O)(=O)N(CC(=O)N2CCN(c3ccc(F)cc3)CC2)C2CCCCC2)cc1 8673033 ZIWXRVZERHLTBG-UHFFFAOYSA-N 473.614 3.806 0 50 JHAA Cc1c(C(=O)N(C)Cc2cccc3ncccc23)sc2ncnc(NC[C@@H]3CCS(=O)(=O)C3)c12 12048623 YWHDUVJMKFATPA-INIZCTEOSA-N 495.630 3.667 0 50 JHAA CC(=O)Nc1ccc(NC(=O)c2ccc3c(c2)C(=O)N(c2ccc(NC(C)=O)cc2)C3=O)cc1 12379667 SELKSTUZLVMKDQ-UHFFFAOYSA-N 456.458 3.656 0 50 JHAA CC(C)CN1C[C@@H](OCc2cccnc2)CN(C(=O)c2csc(-c3cccs3)n2)CC1=O 14532437 AWECMQSGFSCUIY-GOSISDBHSA-N 470.620 3.792 0 50 JHAA Cc1c(CN2CCC3(CC2)C(=O)N(Cc2ccccc2)C(=O)N3CCc2ccccc2)cnn1C 14742784 JNBDJMPRCFBIKP-UHFFFAOYSA-N 471.605 3.770 0 50 JHAA CCc1c(C(=O)N2CCN(Cc3ccccc3)CC2)c(=O)cc(C)n1Cc1ccccc1OC 14889063 XLULMHFOFIQHMQ-UHFFFAOYSA-N 459.590 3.734 0 50 JHAA COC(=O)[C@@H]1C[C@H](NC(=O)c2ccc(C(F)(F)F)cc2)CN1Cc1cc(Cl)ccc1O 20598578 CHEPMMIMSDFILD-IRXDYDNUSA-N 456.848 3.610 0 50 JHAA CCCCOc1ccc(C(=O)N/C(=C/c2ccc(Cl)cc2)C(=O)NCC(=O)OCC)cc1 22258744 QIWIGLNLYPISKR-RCCKNPSSSA-N 458.942 3.969 0 50 JHAA COc1ccc(CN(C(=O)c2cccc(F)c2)[C@H]2CC(=O)N(c3ccc(OC)cc3)C2=O)cc1 100578171 HVHIMAMTGZLJTJ-QHCPKHFHSA-N 462.477 3.817 0 50 JHAA COc1ccccc1[C@H](CNC(=O)[C@H](CC(C)C)N1C(=O)[C@@H]2CC=CC[C@H]2C1=O)N1CCCCC1 241135460 JPLXCIWZSUYHRD-HTDNTCHWSA-N 481.637 3.704 0 50 JHAA O=C1[C@@H]2[C@H](Cc3ccccc3)N[C@@]3(C(=O)Nc4ccccc43)[C@H]2C(=O)N1c1ccc(Cl)cc1 245247249 SQQSONVXBXENPA-AVJFOWIRSA-N 457.917 3.508 0 50 JHAA Cc1c(C)[n+]([O-])c([C@H](c2ccc(O)c(Cl)c2)C2C(=O)OC(C)(C)OC2=O)n1Cc1ccccc1 263588504 UYFKTGLQBFFWNC-HXUWFJFHSA-N 484.936 3.730 0 50 JHAA O=C(NC[C@H]1CCCCN1)c1sc2ccccc2c1S(=O)(=O)N1CCc2ccccc2C1 1875305037 DAQMKDUWMUAGQG-LJQANCHMSA-N 469.632 3.520 0 50 JHAA O=C(N[C@H](Cn1cccn1)c1ccccc1)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1 1875345048 UCDGPFFDBBHZNG-XMMPIXPASA-N 472.570 3.806 0 50 JHAA COc1ccc(NC(=O)CN(c2ccccc2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1OC 1148200 YEDBHOZNJCZVOP-UHFFFAOYSA-N 486.546 3.555 0 50 JHAA O=C(N[C@H](Cc1c[nH]c2ccccc12)C(=O)O)/C(=C/c1ccccc1)NC(=O)c1ccccc1 1652521 DTCGICIUPABHAN-GBQPJDALSA-N 453.498 3.751 0 50 JHAA Cc1ccc(N(CC(=O)NCCSc2ccccn2)S(=O)(=O)c2ccc(F)cc2)cc1 6296274 JIEIXLQOUGETOP-UHFFFAOYSA-N 459.568 3.633 0 50 JHAA O=C([C@H]1CC12CCN(Cc1cccn1-c1ccccn1)CC2)N1CCN(c2ccccc2)CC1 12126794 ZQKSJOZLNDTCJO-RUZDIDTESA-N 455.606 3.823 0 50 JHAA O=C(NCc1cc(-c2ccccc2)on1)c1ccc(-n2cc(NC(=O)C3CCOCC3)cn2)cc1 12161202 JIUUZSWFOIBZNW-UHFFFAOYSA-N 471.517 3.822 0 50 JHAA O=C1NCCCC[C@@H]1N(Cc1cccc(OCCc2ccsc2)c1)C(=O)c1cnsn1 12163973 TYXJICRRJIODOA-FQEVSTJZSA-N 456.593 3.532 0 50 JHAA CCOc1cc(CN2CC(=O)N(Cc3ccccc3)C[C@@H](OCc3ccccn3)C2)ccc1OC 14747487 PKDROHSMRFFKAU-VWLOTQADSA-N 475.589 3.919 0 50 JHAA CCCCN(C)C(=O)[C@H]1CCCN(c2cccc3c2C(=O)N(c2ccc(OC)c(OC)c2)C3=O)C1 14969874 GAGLFCLOROLUHE-SFHVURJKSA-N 479.577 3.979 0 50 JHAA COc1ccccc1CCn1cnc2sc3c(c2c1=O)CC[C@@H](NCc1cc(C2CC2)[nH]n1)C3 14999113 ZBYLLYYCPBNANY-GOSISDBHSA-N 475.618 3.957 0 50 JHAA O=C(C1CCN(Cc2ccc(Cl)cc2)CC1)N1CCN(Cc2ccc3c(c2)OCO3)CC1 15987953 AKJVVCBTTDLKDO-UHFFFAOYSA-N 455.986 3.625 0 50 JHAA O=C1[C@@H]2[C@@H](C(=O)N1C[C@@H]1CCCO1)[C@@]1(Cl)C(Cl)=C(Cl)[C@@]2(Cl)C1(Cl)Cl 169618837 PPHFPFYXVQGCDT-JGFUFPFFSA-N 453.964 3.612 0 50 JHAA COc1ccc([C@@H]2CC(=O)Oc3ccc(C(=O)c4ccc(Cl)cc4)c(O)c32)cc1OCC(N)=O 263585840 NDYLZFUNCIXFBL-KRWDZBQOSA-N 481.888 3.590 0 50 JHAA biogenic C[C@@H](CNC(=O)c1cccs1)Oc1ccc(CN2CCN(Cc3cccnc3)CC2)cc1 299755397 BTKACOJMVIOITE-FQEVSTJZSA-N 450.608 3.658 0 50 JHAA Cc1c(C(=O)N2CCN(c3ccccc3O)CC2)cnn1-c1ncc2c(n1)-c1ccccc1SC2 299791834 HBOUSRJMHWKVQK-UHFFFAOYSA-N 484.585 3.911 0 50 JHAA COc1ccc([C@@H](CC(=O)NCc2nc(-c3ccco3)no2)c2cc3c(cc2O)OCO3)cc1 824655243 YKXZPYYVOLLIBB-MRXNPFEDSA-N 463.446 3.611 0 50 JHAA biogenic COc1ccc([C@H](NC(=O)c2cc(S(=O)(=O)NC(=O)[C@@H]3CCSC3)cs2)C2CCC2)cc1 1875342393 PETHAGUBLVJFPH-OXQOHEQNSA-N 494.660 3.586 0 50 JHAA C[C@@]12C(=O)N(c3ccc(C(=O)N4CCOCC4)cc3)C(=O)[C@@H]1C1c3ccccc3C2c2ccccc21 1116291 YLAKBHGGDMACQV-ZCPMNMJCSA-N 478.548 3.946 0 50 JHAA COc1ccc(C)cc1S(=O)(=O)N(CC(=O)Nc1ccc(C(N)=O)cc1)c1ccc(Cl)cc1 3016912 LJIXNDOVPGCVCQ-UHFFFAOYSA-N 487.965 3.590 0 50 JHAA COc1cccc(C(=O)N[C@@H](NC(=S)Nc2ccc(C(=O)O)cc2)C(Cl)(Cl)Cl)c1 3051492 YQBGGQRNOSEUMR-INIZCTEOSA-N 476.769 3.806 0 50 JHAA CCOc1ccc(S(=O)(=O)N(CC(=O)NCCSc2ccccn2)c2ccc(C)cc2)cc1 6348677 FBEVRIJROAXGJY-UHFFFAOYSA-N 485.631 3.893 0 50 JHAA Cn1ccnc1[C@@H]1CCCCN1C(=O)C[C@]1(c2ccccc2)CC(=O)N(Cc2cccs2)C1=O 11789680 TUFOZQUJSMYAJZ-HFZDXXHNSA-N 476.602 3.822 0 50 JHAA CC[C@]1(C2CCN(Cc3ccc(F)c(OC)c3)CC2)NC(=O)N(Cc2ccc3c(c2)OCO3)C1=O 12100236 VXESAVCAOZKAIB-AREMUKBSSA-N 483.540 3.676 0 50 JHAA CC1=C(C(=O)Nc2ccccc2)[C@H](c2ccc(OCC(N)=O)cc2)n2c(nc3ccccc32)N1 12416642 TXRMSIKRADYASI-DEOSSOPVSA-N 453.502 3.828 0 50 JHAA CC[C@@H](C)CC(=O)N1CCC([C@@]2(c3ccccn3)NC(=O)N(CCc3cccs3)C2=O)CC1 12456828 QZEXQDCOUPOOMG-CJAUYULYSA-N 468.623 3.808 0 50 JHAA CS(=O)(=O)N(CC(=O)N1CCN(Cc2ccccc2)CC1)c1ccc(Oc2ccccc2)cc1 14186324 FYRMMSBIWDLHIA-UHFFFAOYSA-N 479.602 3.589 0 50 JHAA COc1cc(OC)c(OC)cc1CN(C)Cc1nnc(SCCOc2ccccc2)n1C 14963752 AQBIUMCZYVOTFH-UHFFFAOYSA-N 458.584 3.644 0 50 JHAA Cc1noc(C)c1CC(=O)N1CCC[C@@H](COc2cccc(CN(C)Cc3cnn(C)c3)c2)C1 14966387 ACCCTRSSLYKKJJ-JOCHJYFZSA-N 465.598 3.517 0 50 JHAA CCOc1ccc(NC(=O)CSc2nnc(-c3cc(C(F)(F)F)n(C)n3)n2CC)cc1 20214563 PULKLYKCFJYHLP-UHFFFAOYSA-N 454.478 3.847 0 50 JHAA COc1ccccc1NS(=O)(=O)c1ccc(NS(=O)(=O)c2cc(F)ccc2F)cc1 20275061 JFFQNCVXIJHXRV-UHFFFAOYSA-N 454.476 3.575 0 50 JHAA CCCCCCOc1ccc(N2C(=O)C[C@H](N3CCN(Cc4ccc5c(c4)OCO5)CC3)C2=O)cc1 100453054 OYYLCTFBSWRSBO-DEOSSOPVSA-N 493.604 3.824 0 50 JHAA O=C1[C@@H]2[C@H](C(=O)N1c1ccc(Br)cc1)N1CCCN1[C@H]2c1ccc(Br)cc1 135704015 SRCXNUZLSXTUNZ-OKZBNKHCSA-N 491.183 3.747 0 50 JHAA O=C(N[C@H]1CCc2ccccc21)C1CCN(C(=O)c2ncn3c2CO[C@H](c2ccccc2)C3)CC1 169758740 CHTPLDGTTWSRHG-ZCYQVOJMSA-N 470.573 3.811 0 50 JHAA COc1cc([C@H]2CC(c3c(O)oc(C)cc3=O)=Nc3c(C(=O)Nc4ccccc4)cnn32)ccc1O 198414773 LERMQBMNBZKQFK-LJQANCHMSA-N 486.484 3.931 0 50 JHAA COC(=O)C[C@@H](c1ccc(C(=O)O)cc1)c1c(Cc2ccc3c(c2)CCC(C)(C)O3)[nH][nH]c1=O 217894495 ROGWKGUPQWYBGT-IBGZPJMESA-N 464.518 3.791 0 50 JHAA biogenic COc1ccccc1N1C[C@@]23C=C[C@H](O2)[C@H](C(=O)Nc2ccc(OC(F)(F)F)cc2)[C@H]3C1=O 252347115 XBSGBSZYMURQLQ-ZVVDCOBXSA-N 460.408 3.519 0 50 JHAA CC(=O)Nc1ccc(-c2csc(NC(=O)CCNS(=O)(=O)c3ccccc3Cl)n2)cc1 669770193 YRWWVLCSVSVOIB-UHFFFAOYSA-N 478.983 3.729 0 50 JHAA Cn1c(SCC(=O)Nc2cccc(I)c2)nnc1-c1ccccc1 812974 AVHZLCNEZXRPSX-UHFFFAOYSA-N 450.305 3.818 0 50 JHAA O=C(CSc1nnc(Cn2nnc3ccccc32)n1-c1ccccc1)Nc1cccc(F)c1 995988 ISUKRTMMZGIQQN-UHFFFAOYSA-N 459.510 3.930 0 50 JHAA CC(C)(C)OC(=O)N1CCN(C(=O)OCC2c3ccccc3-c3ccccc32)[C@@H](C(=O)O)C1 4202271 QXTDDEUDYKMSQN-OAQYLSRUSA-N 452.507 3.941 0 50 JHAA in-vitro CO[C@H]1[C@H](NC(=O)c2ccco2)c2ccccc2C12CCN(Cc1cnc(N(C)C)s1)CC2 11782700 WWWAEKUJUDGZFX-YADHBBJMSA-N 466.607 3.836 0 50 JHAA O=C(c1cccc(F)c1F)N1CCOc2ccc(CN3CCN(c4ccccn4)CC3)cc2C1 11909791 NFARHNVDXLJKDL-UHFFFAOYSA-N 464.516 3.717 0 50 JHAA COc1ccc(C2(C(=O)N3CCC(n4cc(C(=O)N5CCCCC5)nn4)CC3)CCCC2)cc1 11964464 NGBKTEIMZJIGDP-UHFFFAOYSA-N 465.598 3.588 0 50 JHAA O=C(C1CCCC1)N1CCC([C@@]2(c3cccnc3)NC(=O)N(Cc3ccsc3)C2=O)CC1 12157833 UBXOZFNEPARRON-DEOSSOPVSA-N 452.580 3.519 0 50 JHAA O=C(NCC1(N2CCOCC2)CCCCC1)c1cnn(-c2nccc(-c3ccco3)n2)c1C1CC1 19791169 NRKUSVIZUASEGY-UHFFFAOYSA-N 476.581 3.565 0 50 JHAA Cc1cc(C)c(S(=O)(=O)N2CCN(C[C@H](O)COc3ccc4ccccc4c3)CC2)c(C)c1 20363734 JTVGYCZPKOMSTE-DEOSSOPVSA-N 468.619 3.511 0 50 JHAA C[C@@H]1C=CC(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)=C[C@H]1Nc1nccc(-c2cccnc2)n1 34997293 FUZSLHKGAQFSIG-JIPXPUAJSA-N 495.631 3.586 0 50 JHAA C[C@@H]1C[C@@H](C)CN(Cc2ccccc2CNC(=O)c2ccc3c(c2)C(=O)N(C[C@H]2CCCO2)C3=O)C1 252463518 ROFWOFOMNSAXHJ-YOSAUDMPSA-N 489.616 3.870 0 50 JHAA O=C(NC1CCN(Cc2nnn3c2CO[C@H](c2ccc(F)cc2)C3)CC1)c1ccc2cc[nH]c2c1 263615392 CDGFIAKNVMJUER-VWLOTQADSA-N 474.540 3.564 0 50 JHAA Cc1nc(N2CCC[C@@H](C(=O)N[C@@H]3CCCc4ccccc43)C2)nc2cc(S(C)(=O)=O)ccc12 299755593 GABHXIQOCFKKHU-AUSIDOKSSA-N 478.618 3.752 0 50 JHAA COC[C@@H]1CCCN(Cc2ccc3c(c2)CN(C(=O)c2ccc(NC(C)=O)cc2)CCO3)C1 299769252 LCWOPKPXXXZHLT-OAQYLSRUSA-N 451.567 3.538 0 50 JHAA O=C1C[C@@](CC(=O)N2CCC[C@H]2c2nccs2)(c2ccccc2F)C(=O)N1C1CCCC1 299780912 DAVOTHCWOVENPE-CYFREDJKSA-N 455.555 3.975 0 50 JHAA O=C(Cc1ccc(Br)cc1)Nc1cccc(C(=O)NCCCn2ccccc2=O)c1 1875254589 MSIFLDQPJLYXKM-UHFFFAOYSA-N 468.351 3.612 0 50 JHAA CO[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H](n2cc(COc3ccc(Cl)cc3)nn2)C1 1875334031 VQKCQJZXUBOVHI-GMAHTHKFSA-N 454.958 3.932 0 50 JHAA COc1ccc(OC)c(NC(=O)CN(c2cc(C(F)(F)F)ccc2Cl)S(C)(=O)=O)c1 1138249 JIYHVKXJISGDDS-UHFFFAOYSA-N 466.865 3.781 0 50 JHAA O=C(CCC(=O)c1cccn1S(=O)(=O)c1ccccc1)c1cccn1S(=O)(=O)c1ccccc1 2519468 AYJZHQOFFWNBSY-UHFFFAOYSA-N 496.566 3.609 0 50 JHAA CS(=O)(=O)N(CC(=O)N1CCN(c2ccccc2F)CC1)c1cc(Cl)c(Cl)cc1Cl 2881975 SRWUZLRSWWTHRW-UHFFFAOYSA-N 494.803 3.901 0 50 JHAA COc1ccc(NC(=O)C[C@@H]2C(=O)N(Cc3ccccc3)C(=S)N2Cc2cccnc2)cc1 8682448 ROJINHVCDWTIDP-JOCHJYFZSA-N 460.559 3.617 0 50 JHAA CCOC(=O)CSc1nc(SCC(=O)OCC)c2c3c(sc2n1)COC(C)(C)C3 9451182 YDAMPRNLQPCUHQ-UHFFFAOYSA-N 456.611 3.853 0 50 JHAA O=C1CC[C@@](CCC(=O)N2CCCN(C(=O)c3ccco3)CC2)(Cc2ccc3ccccc3c2)N1 11782223 JJTSNRKDLKDCNX-MUUNZHRXSA-N 473.573 3.779 0 50 JHAA CCN1CCC[C@H]1CNC(=O)c1cnn(-c2ncc3c(n2)-c2ccccc2CCC3)c1C1CC1 12023874 OJDJNZNMAZAVJQ-NRFANRHFSA-N 456.594 3.910 0 50 JHAA O=C(NCCc1nc(-c2ccccc2)no1)c1ccc(-n2cc(NC(=O)c3ccoc3)cn2)cc1 12039623 GMXOHGJENZIKKR-UHFFFAOYSA-N 468.473 3.740 0 50 JHAA COC(=O)c1c(S(=O)(=O)Nc2ccccc2)sc2c1CCN(C(=O)c1ccc(F)cc1)C2 12149546 XLCFLJHVWUNWDX-UHFFFAOYSA-N 474.535 3.673 0 50 JHAA CN(C[C@H](O)c1ccccc1)C(=O)c1cc(-c2cccc3cccnc23)cc(-n2cnnn2)c1 12279950 DLXGOVBLYOEGFA-DEOSSOPVSA-N 450.502 3.683 0 50 JHAA CO[C@@H]1[C@H](OC(=O)/C=C/C=C/C=C/C=C/C(=O)O)CC[C@]2(CO2)[C@@H]1[C@@]1(C)O[C@@H]1CC=C(C)C 13816340 NGGMYCMLYOUNGM-FKSJYSFPSA-N 458.551 3.915 0 50 JHAA biogenic,in-vitro O=C(c1nn(Cc2ccncc2)c2c1CN(Cc1ccc(OC(F)F)cc1)CC2)N1CCCC1 14535601 WTQWAGHDGUZFCK-UHFFFAOYSA-N 467.520 3.722 0 50 JHAA CCn1nc(C(=O)N2CCN(c3ccccc3)CC2)c2c1CCN(C(=O)c1cccc(C)c1C)C2 14740350 XZGSGBZWATZXKU-UHFFFAOYSA-N 471.605 3.681 0 50 JHAA O=C1c2ccccc2C(=O)N1CN(Cc1ccc(Cl)cc1)CN1C(=O)c2ccccc2C1=O 15837710 UXZITFHOQNMADW-UHFFFAOYSA-N 459.889 3.649 0 50 JHAA COC(=O)c1ccccc1NC(=O)C1=C(C)NC(=O)N[C@H]1c1cc(Cl)c(O)c(Br)c1 16382411 XPGVIBYCKOCAKM-INIZCTEOSA-N 494.729 3.861 0 50 JHAA CCN(CC)c1ccc(CN[C@@H]2C[C@@H](C(=O)NCCOC)N(Cc3ccc(Cl)cc3)C2)cc1 22917867 KOLSQCOFYSPRNG-NOZRDPDXSA-N 473.061 3.682 0 50 JHAA COCCNC(=O)[C@@H]1C[C@@H](NCc2cccc3ccccc23)CN1Cc1cccc(Cl)c1 32561014 UHPQYIDUHGZYBG-NOZRDPDXSA-N 451.998 3.989 0 50 JHAA CCCOc1ccc(N2C(=O)C[C@H](N3CCN(c4nc5ccccc5s4)CC3)C2=O)cc1 101304408 WKPILFNLXTYRAN-FQEVSTJZSA-N 450.564 3.539 0 50 JHAA Cc1cc2c(c(-c3nc4ccccc4s3)c1)O[C@H](CNC(=O)C[C@H]1C[C@H](C)NC(=S)N1)C2 207986212 AUXHIBJKABPSSU-UAGQMJEPSA-N 466.632 3.706 0 50 JHAA O=C(O)CCN1C(=O)[C@@H]2[C@H](C1=O)[C@H]1C[C@@H]2[C@@H]2[C@H](c3ccccc3)c3sc(=O)n(-c4ccccc4)c3S[C@H]12 238950804 ZQDILCLXKJGWQQ-AKPRGIIDSA-N 532.643 3.847 0 50 JHAA COc1cccc(C(=O)CN(C(=O)c2ccc(Cl)cc2)N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@H]45)[C@H]3C2=O)c1 239046989 GBINRLYEAUKCTN-BSZKWMGISA-N 490.943 3.642 0 50 JHAA COC(=O)[C@H](NC(=O)[C@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)[C@@H](C)O 239274817 ASEWXONIIXNJBD-GRULRBLESA-N 732.875 3.608 0 50 JHAA O=C(O)CC[C@H]1CN(C2Cc3ccccc3C2)CC[C@H]1N1CCN(c2ccccc2F)CC1 299775395 FDYGKWXOWVYQPM-WIOPSUGQSA-N 451.586 3.670 0 50 JHAA COc1ccc(-c2oc3c(=O)cc(C)oc3c2CC(=O)N[C@H](c2ccccc2)c2ncn(C)n2)cc1 824692154 XXBDOBYQPHOBOD-HSZRJFAPSA-N 484.512 3.947 0 50 JHAA CSCCNC(=O)[C@@H](C1CCN(C2CCCCC2)CC1)N(C(=O)c1ccccc1)c1cnn(C)c1 2325826764 MABZPEQOMNGBEM-RUZDIDTESA-N 497.709 3.959 0 50 JHAA Cc1cccc(NC(=O)Nc2cccc(CNC(=O)c3nnn([C@@H]4CCNC4)c3C(F)F)c2)c1 2325878242 IWPVKASENSWBII-GOSISDBHSA-N 469.496 3.633 0 50 JHAA CCn1cc(NC(=O)[C@@H](C)n2nc(C(F)(F)F)c(Br)c2C)c(C(=O)NCC(C)C)n1 2799622 JUFACFIHQKCCBW-LLVKDONJSA-N 493.328 3.775 0 50 JHAA COc1ccc(OC)c(NC(=S)NC(=O)c2ccc(Cn3cc(Br)cn3)cc2)c1 2801722 UHXYPPJFXRBMLP-UHFFFAOYSA-N 475.368 3.838 0 50 JHAA O=C(O)c1cccc(NS(=O)(=O)c2ccc(Cl)c(C(=O)Nc3ccccc3C(=O)O)c2)c1 2864937 NRFNRRCUSBDEQE-UHFFFAOYSA-N 474.878 3.790 0 50 JHAA COc1ccc([C@H]2N[C@H](C(=O)O)Cc3c2[nH]c2ccccc32)cc1Cn1nnc2ccccc21 8837257 RLNKKIKRXDRZKK-XUZZJYLKSA-N 453.502 3.658 0 50 JHAA biogenic CN(C(=O)C1CCOCC1)[C@H](Cc1ccccc1)C1CCN(Cc2cccn2-c2ncccn2)CC1 11973330 ZJLHKKBEBPAFCP-HHHXNRCGSA-N 487.648 3.976 0 50 JHAA Cc1ccc(C(=O)N2CCC[C@@H]3CN(C(=O)/C=C/c4cccs4)CC[C@H]32)cc1N1CCNC1=O 12037845 HMKZEAMBLWKRBJ-OFPNUDFGSA-N 478.618 3.753 0 50 JHAA O=C(CC[C@@]1(Cc2ccc(Cl)cc2)CCC(=O)N1)NCc1cnn(-c2cccc(F)c2)c1 12042904 ZOBJWALCFVMNBL-DEOSSOPVSA-N 454.933 3.953 0 50 JHAA Cc1nn(C)c(C)c1CN(C(=O)[C@H]1CC(=O)c2sc(NC(=O)c3ccoc3C)nc2C1)C1CC1 12053359 GFDBKJCMYDWBAV-OAHLLOKOSA-N 481.578 3.583 0 50 JHAA COC(=O)c1c(S(=O)(=O)Nc2ccc3c(c2)CCC3)sc2c1CCN(C(=O)CC(C)C)C2 12457174 MHMAKPNSZGSBLE-UHFFFAOYSA-N 476.620 3.755 0 50 JHAA COc1ccc(CCN2C(=O)N(C(C)C)C(=O)C23CCN(Cc2ccc(OC)cc2)CC3)cc1 14743623 KVYFBRWAOCGOHJ-UHFFFAOYSA-N 465.594 3.954 0 50 JHAA O=C(NC1CC1)c1cn(Cc2ccccc2)cc(C(=O)N2CCC[C@@H](c3ccccc3)C2)c1=O 14984759 WLUNUJFWTDRXIS-JOCHJYFZSA-N 455.558 3.809 0 50 JHAA O=C(Nc1nc2ccccc2n1CCN1CCOCC1)c1cccc(Cn2cc(Cl)cn2)c1 19840439 NJYHJZJPQZCHBA-UHFFFAOYSA-N 464.957 3.519 0 50 JHAA O=C(c1ccco1)N1CCN([C@H]2c3cccc4cccc(c34)[C@H]2NS(=O)(=O)c2ccccc2)CC1 19939770 LOEFQNGYGZCMJT-FTJBHMTQSA-N 487.581 3.965 0 50 JHAA Cc1nn(C(F)F)c(C)c1S(=O)(=O)N1CCN(Cc2ccc(Cl)cc2Cl)CC1 20044996 RLLKLMNPQDVXAB-UHFFFAOYSA-N 453.342 3.708 0 50 JHAA COc1ccc(CCN(Cc2cnn(C)c2)S(=O)(=O)c2ccc(C(C)C)cc2)cc1OC 20602158 RLHZHEOJFLIZMM-UHFFFAOYSA-N 457.596 3.994 0 50 JHAA CC[C@](O[C@@H]1C[C@H](C)CC[C@@H]1C(C)C)(C(=O)N[C@@H]1C(=O)N2[C@@H](C(=O)O)C(C)(C)S[C@H]12)C(C)C 247658449 QYIURQHUQVHWLF-DVZSUYBRSA-N 482.687 3.900 0 50 JHAA biogenic CCOC(=O)N1CCC(NCc2cc3cc4c(cc3n(Cc3ccccn3)c2=O)CCC4)CC1 299778055 POQISVJVFKSCST-UHFFFAOYSA-N 460.578 3.644 0 50 JHAA COc1ccc([C@H](CC(=O)NCCn2cnc3ccccc3c2=O)c2ccc3cccnc3c2O)cc1 1776111768 PCEWCEFZEIZMAP-DEOSSOPVSA-N 494.551 3.997 0 50 JHAA O=C(OCc1ccccc1)N1CCC[C@](O)(Cn2cc(COc3ccccc3Cl)nn2)C1 1875320912 ZUYSLSAVKGZKID-HSZRJFAPSA-N 456.930 3.674 0 50 JHAA O=C(c1ccco1)N1CCN(C(=O)c2cnn3c2N[C@H](c2ccccc2)C[C@H]3C(F)(F)F)CC1 9435257 VGEWDGZZJZULII-HKUYNNGSSA-N 473.455 3.735 0 50 JHAA COc1ccc(/C=C/CN2CCC([C@]3(Cc4cccc(OC)c4)NC(=O)N(C)C3=O)CC2)cc1 12099634 CKRZCOXVJPUDBM-LKMOGQEYSA-N 463.578 3.592 0 50 JHAA O=C(c1ccccc1C(F)(F)F)N1CCC2(CC1)C[C@@H]2C(=O)N1CCN(c2ccccn2)CC1 12165582 SUGWIBLKJGVRJF-HXUWFJFHSA-N 472.511 3.692 0 50 JHAA COc1ccc(CN2C[C@@H](OCc3ccccc3F)CN(C3CCN(C(C)C)CC3)CC2=O)cc1 14740565 IQCNRNMQKRMGGZ-SANMLTNESA-N 483.628 3.937 0 50 JHAA COCCN1C(=O)N(Cc2ccccc2)C2(CCN(C/C=C/c3ccccc3OC)CC2)C1=O 14743051 QZOOLYWDBTXDFR-XYOKQWHBSA-N 463.578 3.654 0 50 JHAA O=C(N[C@H](Cc1ccccc1)C(=O)O)/C(=C\c1ccccc1)NC(=O)c1ccc(Br)o1 15885099 IGHMGQKJWJNYFR-VJSYINPZSA-N 483.318 3.625 0 50 JHAA Cc1ccc2oc(C(=O)Nc3sc4c(c3C(=O)N[C@@H]3CCS(=O)(=O)C3)CCC4)c(C)c2c1 16293647 VMFAHWWBBIYJBW-CQSZACIVSA-N 472.588 3.769 0 50 JHAA O=C(CN(c1cccc(Cl)c1)S(=O)(=O)c1ccccc1)N1CCN(Cc2ccccc2)CC1 19811949 FDKZEBLUOQSOSB-UHFFFAOYSA-N 484.021 3.880 0 50 JHAA COC(=O)c1c(NC(=S)NNS(=O)(=O)c2ccc(C(C)(C)C)cc2)sc(C)c1C 20343229 BNVJCJZXSTWEJY-UHFFFAOYSA-N 455.627 3.629 0 50 JHAA CCOc1ccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@@H]5CCCC[C@H]5C4=O)cc3)CC2=O)cc1 239159705 MQOVICVDVFNPAU-NLSFWIRASA-N 476.529 3.723 0 50 JHAA C[C@H](c1ccccc1)[C@@H](NC(=O)c1cc2ccccc2n1Cc1cn(CCCF)nn1)C(=O)O 1875353616 AAZGKTABBCIYFF-UZUQRXQVSA-N 463.513 3.627 0 50 JHAA C[C@@H]1CCN(C(=O)C(=O)Nc2cccc(NC(=O)Nc3cccc(C(F)(F)F)c3)c2)C[C@@H]1C(=O)O 2325878216 IGOUEKSZTFRICE-ACJLOTCBSA-N 492.454 3.857 0 50 JHAA O=C1CC[C@@H](N2Cc3cc(NC(=O)N4CCc5ccccc5[C@@H]4c4ccccc4)ccc3C2=O)C(=O)N1 2325896578 AFOKTYSRNVMXSP-RSXGOPAZSA-N 494.551 3.627 0 50 JHAA O=C(NCc1ccc2c(c1)OCO2)Nc1cccc(NC(=O)NCc2ccc3c(c2)OCO3)c1 856083 FOMCYTYGAQGKAD-UHFFFAOYSA-N 462.462 3.787 0 50 JHAA CCOC(=O)c1sc(NC(=O)Cn2nc(C(F)(F)F)c3c2CCC3)c(C(=O)OCC)c1C 869841 KIMAFEFRDFLYJL-UHFFFAOYSA-N 473.473 3.753 0 50 JHAA CC(=O)c1ccc(NC(=O)CN2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@@H]3C2=O)cc1 990751 KXXIXHQPTDQXSM-HDLCADABSA-N 450.494 3.720 0 50 JHAA CCOc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2C(=O)OC)c2ccccc2)cc1 1151204 FNHDPPAJSPZARB-UHFFFAOYSA-N 468.531 3.706 0 50 JHAA Cc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3c(C)cc(C)cc3C)[C@@H]2C(C)C)cc1 1194656 SYDZLBZHUKYWHT-JOCHJYFZSA-N 450.626 3.598 0 50 JHAA O=C(CCCOc1ccc(Cl)cc1Cl)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 2132491 UBZUICLHMPYWLZ-UHFFFAOYSA-N 473.378 3.812 0 50 JHAA COc1ccc([C@@H]2C[C@@H](C(F)(F)F)n3ncc(C(=O)NCc4c(C)nn(C)c4C)c3N2)cc1OC 2755696 SINHAJZXCOMROU-PXNSSMCTSA-N 492.502 3.841 0 50 JHAA Cc1ccc(SCCNC(=O)CN(c2ccc(Br)c(C)c2)S(C)(=O)=O)cc1 2881849 HPPKIUXBVXPSQK-UHFFFAOYSA-N 471.442 3.740 0 50 JHAA FC(F)(F)C(Oc1nc(Nc2ccc(Cl)cc2)nc(N2CCOCC2)n1)C(F)(F)F 2885442 KWKQZVKXESIMLS-UHFFFAOYSA-N 457.762 3.977 0 50 JHAA biogenic CC(=O)Nc1cc(C(=O)N(C)CCn2nc(C)cc2C)c2c(c1)nc(C)n2Cc1ccccc1 11913058 JNHUAIFTWXPGLS-UHFFFAOYSA-N 458.566 3.937 0 50 JHAA CC(C)CCC(=O)N1CCC([C@]2(Cc3ccc(F)cc3)NC(=O)N(C[C@@H]3CCCO3)C2=O)CC1 11998666 OLZDORVECPWHTR-NVQXNPDNSA-N 473.589 3.513 0 50 JHAA COc1ccc(CN2CCC3(CC2)C[C@H]3C(=O)N2CCN(C/C=C/c3ccccc3)CC2)cc1O 12036616 BFRWMXGHAYQCLC-AAHGLTIQSA-N 475.633 3.861 0 50 JHAA Cc1ccc(F)c(CNC(=O)c2sc3ncnc(N[C@H]4CCCCNC4=O)c3c2C)c1F 12080139 QVDHKZXSOQCUCJ-HNNXBMFYSA-N 459.522 3.597 0 50 JHAA O=C([C@@H]1CCCN(c2cccc3c2C(=O)N(Cc2ccccc2Cl)C3=O)C1)N1CCCC1 12150551 KZYPVSZTUIBTSH-GOSISDBHSA-N 451.954 3.975 0 50 JHAA CN(C(=O)Cn1cccn1)[C@H](Cc1ccccc1)C1CCN(Cc2ccc3nsnc3c2)CC1 12162732 IKGRWMCRFMIFBB-RUZDIDTESA-N 474.634 3.870 0 50 JHAA Cc1ccc(N(CC(=O)N2CCN(c3ccccc3)CC2)S(=O)(=O)c2ccc(F)cc2)cc1 14165766 OFMNFBSJYLSLEC-UHFFFAOYSA-N 467.566 3.678 0 50 JHAA COCC(=O)Nc1c(C(=O)OC)n(C)c2ncc(NCc3nc(-c4ccccc4)cs3)cc12 14541632 PGSYGZOCEDITIA-UHFFFAOYSA-N 465.535 3.680 0 50 JHAA COCCN1C(=O)N(Cc2cccc3ccccc23)C(=O)C12CCN(Cc1cccc(O)c1)CC2 14742105 GCELNYZBCBICBN-UHFFFAOYSA-N 473.573 3.991 0 50 JHAA C[C@H](c1ccccn1)N(C)C(=O)c1cc(NCc2ccsc2)cc(S(=O)(=O)N(C)C)c1 14745996 XAZSQVMCODWQDZ-MRXNPFEDSA-N 458.609 3.839 0 50 JHAA COCCN1C(=O)N(CCc2ccccc2)C(=O)C12CCN(Cc1nc3ccccc3s1)CC2 14752538 QHHOFDAJKRBYHF-UHFFFAOYSA-N 478.618 3.784 0 50 JHAA O=C(Cc1ccccc1)Nc1nc2c(s1)C(=O)C[C@H](C(=O)NCc1cccc(-n3cccn3)c1)C2 14978368 PUMXSTFYGPYMRI-LJQANCHMSA-N 485.569 3.572 0 50 JHAA CCC(=O)N[C@H](NC(=S)Nc1ccccc1I)C(Cl)(Cl)Cl 15857045 LNFFPUQZTXDGSR-SNVBAGLBSA-N 480.586 3.800 0 50 JHAA Cc1nnc(SCC(=O)N2N=C3/C(=C\c4cccs4)CCC[C@@H]3[C@H]2c2cccs2)n(N)c1=O 253392966 NKIVUWKQNOZUAF-HXJZBFLFSA-N 498.659 3.699 0 50 JHAA O=C(CC[C@H]1NC(=O)c2ccccc2NC1=O)NC[C@@H](c1ccccc1)c1c[nH]c2ccccc12 334160825 NADMPAFNMBXORS-SQJMNOBHSA-N 466.541 3.947 0 50 JHAA O=C(CCc1n[nH]c2c1CCCC2)N1CCCOc2cccc(c2)CC[C@@H]2CCCCN2C(=O)C1 1857697383 SODHQCLMFJMSBX-QFIPXVFZSA-N 478.637 3.846 0 50 JHAA CCc1nccn1CCC(=O)N1CCCC(=O)N2CCCC[C@@H]2CCc2cccc(c2)OCC1 1857705669 PTLZVXPLUUXXND-HSZRJFAPSA-N 466.626 3.851 0 50 JHAA C[C@H](NS(=O)(=O)c1cccs1)C(=O)Nc1cc(OC2CCCC2)c(Br)cn1 1875347407 OCKHBUHKTHIIJE-NSHDSACASA-N 474.402 3.533 0 50 JHAA Cc1cc(Br)cc(C)c1S(=O)(=O)Nc1nnn(Cc2ccccc2F)c1C 2325842230 RZRKORYLJKFHIA-UHFFFAOYSA-N 453.337 3.954 0 50 JHAA COC(=O)c1ccccc1NC(=O)CN(Cc1ccc(Cl)cc1)S(=O)(=O)c1ccccc1 642100 VVGMRYSHIDQLGV-UHFFFAOYSA-N 472.950 3.956 0 50 JHAA COc1cc(OC)cc(C(=O)Nc2ccc(N3CCN(C(=O)c4cccs4)CC3)cc2)c1 1066354 ACIVKCBUUZMHEJ-UHFFFAOYSA-N 451.548 3.980 0 50 JHAA Cc1ccc(C)c(S(=O)(=O)n2c(=O)n(S(=O)(=O)c3cc(C)ccc3C)c3ccccc32)c1 1129468 PUDSAXLXWHGWQY-UHFFFAOYSA-N 470.572 3.511 0 50 JHAA COc1ccc(S(=O)(=O)NCc2ccccc2)cc1-c1nnc2c3ccccc3c(C)nn12 1427755 FAXACSZEHNKINH-UHFFFAOYSA-N 459.531 3.740 0 50 JHAA Cc1cccc(N2CCN(C(=O)c3cccn3-c3nnc(N4CCCCC4)s3)CC2)c1C 8602682 CJBJHMQAZYCYCK-UHFFFAOYSA-N 450.612 3.898 0 50 JHAA CCC[C@@H](NC(=O)c1ccccc1)C(=O)OCC(=O)Nc1sc2c(c1C(=O)OCC)CCCC2 9805633 CZVXPXMUKHFURX-GOSISDBHSA-N 486.590 3.884 0 50 JHAA CCOC(=O)N1CCC(NC(=O)c2cc(NC(C)=O)c3c(c2)ncn3Cc2ccc(F)cc2)CC1 12246731 IBTFESRXHINNNL-UHFFFAOYSA-N 481.528 3.533 0 50 JHAA COc1ccccc1C(=O)N/C(=C/c1ccc(Br)cc1)C(=O)N[C@@H](CC(C)C)C(=O)O 12382134 PHJJXXSKPAHAGV-BIRYMOPTSA-N 489.366 3.844 0 50 JHAA CCOC(=O)c1ccc(N2CC3=C(C2=O)[C@@H](c2ccc(Br)cc2)NC(=O)N3C)cc1 12411010 AVVGMCAYPZVEHF-LJQANCHMSA-N 470.323 3.623 0 50 JHAA CCn1nc(C)c(CNC2CCN(c3ccc(C(=O)NCc4ccc5c(c4)OCO5)cc3)CC2)c1C 14880037 JMZHAYHNSGLXOU-UHFFFAOYSA-N 489.620 3.937 0 50 JHAA COc1ccc(OC2CCN(C(=O)Cn3cc(NC(=O)CCc4ccccc4OC)cn3)CC2)cc1 14981786 YOABKAILUPPTKK-UHFFFAOYSA-N 492.576 3.542 0 50 JHAA COc1ccc(CNC(=O)c2cn(C3CC3)cc(C(=O)NC3CCCCCC3)c2=O)cc1OC 14987769 DZEHWRNABDJQET-UHFFFAOYSA-N 467.566 3.583 0 50 JHAA CCOc1ccc(N(CC(=O)N2CCN(c3ccccc3F)CC2)S(=O)(=O)c2ccccc2)cc1 16156641 UBVLSJOBWCGJFV-UHFFFAOYSA-N 497.592 3.769 0 50 JHAA Cc1ccc2c(CN3CCN(CC(=O)Nc4cccc(C(F)(F)F)c4)CC3)cc(=O)oc2c1 20407853 SLNZFCAKARYFSE-UHFFFAOYSA-N 459.468 3.877 0 50 JHAA CCOC(=O)c1ccc(N2C(=O)C[C@@H](N3CCN(Cc4ccc(Cl)cc4Cl)CC3)C2=O)cc1 22917630 MVLFXSJUQSTVQV-OAQYLSRUSA-N 490.387 3.620 0 50 JHAA COc1cccc(CN2CCN(Cc3nc(-c4cccc(OC)c4OC)oc3C)CC2=O)c1 55089664 QUHXAWGAQLUGQJ-UHFFFAOYSA-N 451.523 3.520 0 50 JHAA COc1ccc([C@@H]2c3cc(OC)c(OC)cc3CCN2[C@H]2CC(=O)N(c3ccccc3)C2=O)cc1 239306210 GNXPZTNCMQGVPS-WNCULLNHSA-N 472.541 3.992 0 50 JHAA Cc1cc(Cl)c2c(c1)[C@]1(C(=O)N2)[C@@H]2C(=O)N(c3ccccc3Cl)C(=O)[C@H]2[C@@H]2CCCN21 245246068 HCNPFFXLNXGECI-DWKCODDLSA-N 456.329 3.733 0 50 JHAA COC(=O)C[C@@H](c1ccc(OCCc2ccc3c(c2)CCO3)cc1)c1c(O)ncc(C(=O)OC)c1O 253623775 KPPWQADGGJQPAR-FQEVSTJZSA-N 493.512 3.531 0 50 JHAA biogenic CCCNC(=O)[C@H]1CC[C@H](Cn2c(=O)c3sccc3n(CC(=O)Nc3ccccc3C)c2=O)CC1 1775953570 SVXQUBMWDPWWOZ-WGSAOQKQSA-N 496.633 3.504 0 50 JHAA C[C@]1(C(=O)NC[C@H](NC(=O)c2cn[nH]c2)c2ccc3ccccc3c2)OCCc2ccccc21 1875360018 WPRFKOQHJXJTOQ-IGKIAQTJSA-N 454.530 3.638 0 50 JHAA O=C(Nc1nc2ccccc2s1)[C@H]1CCCN1C(=O)CCc1nnc(-c2ccsc2)o1 2325723479 GNVMSFOQKSJTGP-OAHLLOKOSA-N 453.549 3.970 0 50 JHAA CC(=O)c1ccc(NC(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccc3c(c2)OCCO3)cc1 778664 BRJCQJKOGCKMEL-UHFFFAOYSA-N 484.505 3.634 0 50 JHAA COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(F)cc2)c2ccc(C)cc2)cc1OC 854615 DAGMZCXZPQSTFN-UHFFFAOYSA-N 458.511 3.985 0 50 JHAA C[C@H](C(=O)OCC(=O)c1ccc(F)cc1)N1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C1=O 8450210 MSAZDZBIZLUYOL-JIKSBOAXSA-N 483.495 3.832 0 50 JHAA CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc(Br)c3)c(=O)n2[C@H]1c1ccccc1 8809402 GMKXELOTMOSRHD-ZPBCLNFZSA-N 483.387 3.561 0 50 JHAA COc1ccccc1CCC(=O)Nc1cnn(CC(=O)NCc2cc(F)cc(C(F)(F)F)c2)c1 11869229 BAOAMZANVWRHJW-UHFFFAOYSA-N 478.446 3.937 0 50 JHAA CO[C@@H](C(=O)NCc1c(C)ncc2c1CCN(C(=O)Cc1cc(F)cc(F)c1)C2)c1ccccc1 11964406 HLJOYILTRMDSJF-AREMUKBSSA-N 479.527 3.800 0 50 JHAA COCC(=O)N[C@@H](c1nnc2n1CCN(Cc1cccc(Oc3ccccc3)c1)CC2)C(C)C 12198555 BZGSPAMFSKZSDP-RUZDIDTESA-N 463.582 3.588 0 50 JHAA CCN(CCO)C(=O)c1cnn(-c2ncc(C)c(-c3ccc(F)cc3)n2)c1-c1cccs1 12218647 HNWLQPQPVWJGBD-UHFFFAOYSA-N 451.527 3.960 0 50 JHAA CCOc1ccc(NC(=O)C[C@H]2C(=O)N(CC)C(=S)N2Cc2ccc(N3CCCC3=O)cc2)cc1 12411892 DEFPAAHCRCWTBL-QFIPXVFZSA-N 494.617 3.559 0 50 JHAA O=C(CN1Cc2ccccc2O[C@H](c2ccccc2)C1)N1CCC([C@@H](O)c2ccccn2)CC1 15005120 ZPLROBSKUQYRMN-XTEPFMGCSA-N 457.574 3.990 0 50 JHAA COc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C/C=C/c4ccccc4)c(=O)n32)cc1 16699871 YDAYGRGMBTZOMY-BYDHBGLRSA-N 474.582 3.861 0 50 JHAA COC(=O)c1c(OCc2cccnc2)cc(=O)n2c1CCN(Cc1cccc(C(F)(F)F)c1)CC2 20453483 PJNAILXYDJJDHM-UHFFFAOYSA-N 487.478 3.686 0 50 JHAA CC(=O)N(C)c1ccc(OC[C@@H](O)COc2ccc(N(C)S(=O)(=O)c3ccc(C)cc3)cc2)cc1 101052501 VTYRAWKXHJGAPY-HSZRJFAPSA-N 498.601 3.622 0 50 JHAA CS(=O)(=O)Nc1ccccc1C1=NN(S(=O)(=O)c2cccc(F)c2)[C@@H](c2ccc(F)cc2)C1 225494918 PPRGAMGWQNJMCL-JOCHJYFZSA-N 491.541 3.876 0 50 JHAA O=C1[C@@H]2[C@@H](C(=O)N1c1ccc(Cl)cc1)[C@H]1C=C[C@@H]2[C@H]2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@@H]12 239338807 LGSCZYAJYQFHDG-APNJTCTJSA-N 467.308 3.721 0 50 JHAA Cc1ncccc1-n1nc(COC(C)C)nc1[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H]1[C@@H]1CCOC1 1875346856 CNYHYGYDFGNCOO-HSALFYBXSA-N 471.602 3.883 0 50 JHAA O=C(N[C@@H]1CN(C(=O)[C@@H]2CC[C@@H]3CCC(=O)N23)[C@@H]2CCCC[C@@H]12)c1cc(Cl)c(Cl)s1 2325842683 FJRLZPSTDQULDO-IPQWEPCOSA-N 470.422 3.708 0 50 JHAA O=C(c1nn2c(c1Br)N[C@@H](c1cccs1)C[C@H]2C(F)(F)F)N1CCOCC1 865757 GXDVBXMVYLQNCI-KOLCDFICSA-N 465.295 3.840 0 50 JHAA CC[C@H](C)[C@@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)OCC(=O)c1ccc(Br)cc1 3465214 GXSSOZLFLKQNMP-MGPUTAFESA-N 482.396 3.877 0 50 JHAA COc1ccc([C@H]2C[C@@H](C(F)(F)F)n3nc(C(=O)N(C)Cc4cn(C)nc4C)cc3N2)cc1OC 3634439 YGIVKXGYKXGWQS-UZLBHIALSA-N 492.502 3.875 0 50 JHAA CCOC(=O)C1CCN(C(=O)CN(c2ccc(C)c(C)c2)S(=O)(=O)c2ccc(Cl)cc2)CC1 9191307 VTQJTKOGIAVLOD-UHFFFAOYSA-N 493.025 3.954 0 50 JHAA COc1ccccc1Cn1cc(C(=O)NCCC(C)C)c(=O)c(C(=O)N(C)[C@@H](C)c2nccs2)c1 12328687 UQWVGFMCOCCCJB-SFHVURJKSA-N 496.633 3.971 0 50 JHAA CCCn1nc(C(=O)N2CCOCC2)c2c1CC[C@H](NCC1(c3ccccc3)CCCC1)C2 14747875 YPYLQIGWPPXUEH-QFIPXVFZSA-N 450.627 3.724 0 50 JHAA Cc1ccc2c(c1)CN(CC(=O)N(Cc1ccncc1)C[C@@H]1CCC(=O)N1)C[C@@H](c1ccsc1)O2 14882684 ZJXRXLCOWWLACU-ZCYQVOJMSA-N 490.629 3.695 0 50 JHAA CN(C(=O)c1ccn(C)n1)[C@@H](Cc1ccccc1)C1CCN(C(=O)c2cc3ccccc3oc2=O)CC1 14979611 MTAMOEHZGJXDRZ-VWLOTQADSA-N 498.583 3.762 0 50 JHAA CC[C@@H](C)C(=O)Nc1nc2c(s1)C(=O)C[C@@H](C(=O)N1CCN(c3nc4ccccc4s3)CC1)C2 15070983 WKFIWVLXWMROMZ-CABCVRRESA-N 497.646 3.831 0 50 JHAA COC(=O)[C@@H](CCSC)NC(=O)c1cc2c(n(-c3ccc(Cl)cc3)c1=O)CC(C)(C)CC2=O 16156508 GSSSJIAGTOKCDL-GOSISDBHSA-N 491.009 3.671 0 50 JHAA O=S(=O)(c1ccccc1)n1c(I)cc2cc(Br)cnc21 66054287 NUUJOBJNGUELLL-UHFFFAOYSA-N 463.094 3.640 0 50 JHAA in-vitro O=C(OCC(=O)N1N=C(c2ccc(Cl)cc2)C[C@@H]1c1ccco1)c1n[nH]c(=O)c2ccccc12 138087605 LDRRJUPRQOZPBZ-LJQANCHMSA-N 476.876 3.704 0 50 JHAA O=C(NCc1cc(F)cc(F)c1)C1CCN(C(=O)c2ncn3c2CO[C@H](c2ccc(F)cc2)C3)CC1 169759036 YPGGETRXWQIOCN-QHCPKHFHSA-N 498.505 3.741 0 50 JHAA O=C1[C@@H]2[C@@H]3CCCN3[C@@]3(C(=O)Nc4ccc(Br)cc43)[C@H]2C(=O)N1c1cccc(Cl)c1 229634213 GGSTUHIKEGIRMV-KCXPTXFHSA-N 486.753 3.534 0 50 JHAA COC(=O)c1cn(C[C@@H](c2ccc3c(c2)OCO3)c2c[nH]c3ccccc23)cc2c(=O)[nH]nc1-2 263587684 JZFHIWYKFYEABV-KRWDZBQOSA-N 456.458 3.505 0 50 JHAA O=C(c1ccc(S(=O)(=O)N2CCC(c3ncc[nH]3)CC2)cc1)N1CCCc2ccccc21 408521211 LUWSUZVTWWAEGV-UHFFFAOYSA-N 450.564 3.571 0 50 JHAA COc1cc2c(cc1OC)CN(C(=O)OC(C)(C)C)[C@H](C(=O)Nc1nnc([C@H]3CCCO3)s1)C2 888090574 JLUWGCFMRZSEFT-JKSUJKDBSA-N 490.582 3.707 0 50 JHAA COc1ccccc1C(=O)N1[C@H](C(=O)N2CC[C@H](C3CCN(C)CC3)C2)C[C@@H]2CCCC[C@@H]21 1875333331 ORKGHCGTGALLGL-WMIMKTLMSA-N 453.627 3.659 0 50 JHAA COc1ccc(NC(=O)[C@H](C)n2cnc3c(N)ncnc32)cc1OCc1ccc2ccccc2n1 1875387632 QJZZGYLGIOMAND-HNNXBMFYSA-N 469.505 3.744 0 50 JHAA CCOC(=O)C1CCN(C(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccc(SC)cc2)CC1 785520 FSGLDMGVVUBPLW-UHFFFAOYSA-N 490.647 3.714 0 50 JHAA CCOC(=O)C1CCN(C(=O)c2ccc(N(Cc3ccc(Cl)cc3)S(C)(=O)=O)cc2)CC1 785742 LQEGILKKYHDIOT-UHFFFAOYSA-N 478.998 3.722 0 50 JHAA CCCOc1ccc(/C=c2/sc3nc(-c4ccc(OCC)cc4)nn3c2=O)cc1OCC 2533448 QLDYGCDOHAOTSW-RCCKNPSSSA-N 451.548 3.952 0 50 JHAA COc1ccc(CCNC(=O)c2cnn3c(C(F)(F)F)cc(-c4ccco4)nc23)cc1OC 2875376 PWLPKVYGEXNDRD-UHFFFAOYSA-N 460.412 3.998 0 50 JHAA O=C(COc1ccc(S(=O)(=O)NC2CCCCC2)cc1Cl)N1CCN(c2ccccc2)CC1 8670931 KLBINZUGAKQOQP-UHFFFAOYSA-N 492.041 3.679 0 50 JHAA CC1CCN(S(=O)(=O)c2ccc3c(c2)c(=O)c(C(=O)NCc2ccccc2Cl)cn3C)CC1 8828487 XYTWPZFCCYLPBD-UHFFFAOYSA-N 488.009 3.543 0 50 JHAA COCC(=O)Nc1cccc(-c2nc(CNC(=O)c3cccc(-n4nc(C)cc4C)c3)c(C)o2)c1 11783799 FRHZNUKLFIKNCJ-UHFFFAOYSA-N 473.533 3.967 0 50 JHAA COc1cc2nc(N3CCC[C@H](O)C3)c(CNCc3ccccc3F)cc2c(OC)c1OC 12126320 APJMPNSTRQHEHN-SFHVURJKSA-N 455.530 3.651 0 50 JHAA COCCN1C(=O)N[C@@](Cc2ccccc2Cl)(C2CCN(C(=O)CC3CCCC3)CC2)C1=O 12127884 JAXMPRMFXVXDDB-VWLOTQADSA-N 476.017 3.638 0 50 JHAA O=C(c1ccccc1)N1CCc2c(c(C(=O)N3CCc4ccccc4C3)nn2Cc2ccccn2)C1 14537773 AVUFDLFALAZYQR-UHFFFAOYSA-N 477.568 3.723 0 50 JHAA Cc1nc2ccccc2nc1CN1CCC([C@]2(C)NC(=O)N(Cc3ccc(F)cc3)C2=O)CC1 14966654 XQXSANIVRZGUME-SANMLTNESA-N 461.541 3.800 0 50 JHAA Cc1nn(C)cc1CN1CCC(O)(c2ccc3oc(C(=O)Nc4ccc5c(c4)OCO5)cc3c2)CC1 14974956 OZKQKSNGBDVYTF-UHFFFAOYSA-N 488.544 3.939 0 50 JHAA COC(=O)c1ccc(NC(=O)COc2ccc(S(=O)(=O)NCc3ccccc3)cc2Cl)cc1 16346493 SYJKAWUEZVIGSF-UHFFFAOYSA-N 488.949 3.623 0 50 JHAA O=C([C@H]1C[C@H]2C=C[C@@H]1C2)N1CCC([C@@]2(c3cccnc3)NC(=O)N(CCc3cccs3)C2=O)CC1 43641432 OMODKVQIHYHRME-DQRRLNMJSA-N 490.629 3.584 0 50 JHAA CCCCN1C(=O)[C@@H]2[C@H](CC)N[C@@]3(C(=O)N(Cc4ccccc4Cl)c4ccccc43)[C@H]2C1=O 245238586 VAEARAFEYFYBKU-BLJFENDVSA-N 465.981 3.865 0 50 JHAA CN(C[C@@H]1CCCN2CCCC[C@H]12)C(=O)CCN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@@H]12 253403442 HEAQAKCUWTVONM-VLUSQRCCSA-N 486.616 3.914 0 50 JHAA biogenic CCOC(=O)Cc1csc(NC(=O)[C@H](Cc2cn(C)c3ccccc23)NC(=O)OC(C)(C)C)n1 263586756 XQBLWRJNYATIIL-SFHVURJKSA-N 486.594 3.815 0 50 JHAA biogenic O=C(NC1CCCCCC1)C1CCN(C(=O)c2nnn3c2CO[C@H](c2ccc(Cl)cc2)C3)CC1 263618410 SWSOUILHMGYYII-QFIPXVFZSA-N 486.016 3.894 0 50 JHAA Cc1ccccc1C(=O)OCCn1c2nc3ccccc3[nH]c-2c(S(=O)(=O)c2ccccc2)c1=N 334158984 QGUGFMBFNQHSAT-UHFFFAOYSA-N 486.553 3.947 0 50 JHAA O=C(Cn1nnn(C2CC2)c1=O)N1N=C2/C(=C\c3ccc(F)cc3)CCC[C@@H]2[C@@H]1c1ccc(F)cc1 1875333671 GSBREECVLPBZCU-MWVOZUSSSA-N 490.514 3.876 0 50 JHAA COc1ccc(-c2cc(C(F)(F)F)nc(SCC(=O)NC[C@@H]3CCCO3)n2)cc1OC 919872 QDTSADZSTNTATQ-ZDUSSCGKSA-N 457.474 3.567 0 50 JHAA COC(=O)c1c(NC(=O)COc2ccccc2Br)sc2c1[C@@H](C(=O)OC)CC2 943088 RKMHUITXWLQPMY-JTQLQIEISA-N 468.325 3.518 0 50 JHAA O=C(CN(Cc1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccccc1)NCc1ccncc1 1093781 BSZRUFANNVRRIS-UHFFFAOYSA-N 464.374 3.896 0 50 JHAA COC(=O)C1=CN(Cc2ccc(F)cc2)C=C(C(=O)OC)C1c1cc(OC)c(OC)cc1OC 1121073 BUSQTCGENUTJBI-UHFFFAOYSA-N 471.481 3.565 0 50 JHAA CC(C)NC(=O)c1ccccc1NC(=O)CN(c1ccccc1F)S(=O)(=O)c1ccccc1 1150233 LZSKCFHYNWLHMO-UHFFFAOYSA-N 469.538 3.798 0 50 JHAA COc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C/c4ccc(C)cc4)c(=O)n32)cc1 1470260 UHHPZSHINQSXRR-XOYGFPHKSA-N 462.571 3.504 0 50 JHAA CC(C)CC(=O)N[C@H](NC(=S)Nc1sc2c(c1C(N)=O)CCCC2)C(Cl)(Cl)Cl 4177669 LJAOLUNEUVKNRO-OAHLLOKOSA-N 485.890 3.871 0 50 JHAA COc1ccc(-c2cccc3c2O[C@H](CNC(=O)CSc2nc4cc(C)ccc4[nH]2)C3)nn1 11784480 UZAAWNMIPFPTNP-INIZCTEOSA-N 461.547 3.549 0 50 JHAA CCN1C(=O)C[C@](CC(=O)N2CCC(c3nc4cc(F)ccc4[nH]3)CC2)(c2ccccc2C)C1=O 11839778 CVYTYZAAHUBESM-HHHXNRCGSA-N 476.552 3.823 0 50 JHAA Cc1cc(C)nc(S[C@@H]2C[C@@H](C(=O)N3CCCN(C)CC3)N(Cc3c(F)cccc3Cl)C2)n1 11871858 OFIYATQJRKMEDP-GCJKJVERSA-N 492.064 3.785 0 50 JHAA COCCN1C(=O)N[C@](Cc2ccc(F)cc2)(C2CCN(C(=O)c3sccc3Cl)CC2)C1=O 11880980 JNCKZGFJAIEQIC-HSZRJFAPSA-N 493.988 3.573 0 50 JHAA COCCCN1C(=O)C[C@](CC(=O)NC[C@@]2(c3ccccc3)CC2(C)C)(c2ccccc2)C1=O 12161874 KUUZJPQRIOYMGN-VSGBNLITSA-N 462.590 3.594 0 50 JHAA CC(C)Cn1cc(C(=O)NCc2cccc(-n3cccn3)c2)c(=O)c(C(=O)N2CCCCCC2)c1 14882976 HMGZPXZGNDEIHR-UHFFFAOYSA-N 475.593 3.636 0 50 JHAA COc1ccc(OC)c(-c2ccnc(-n3ncc(C(=O)N[C@H]4CCOC(C)(C)C4)c3C3CC3)n2)c1 14957248 DQFXCRGKBGIDDC-KRWDZBQOSA-N 477.565 3.911 0 50 JHAA CN(Cc1ccc2c(c1)OCCO2)Cc1nnc(SCc2ccccn2)n1C[C@@H]1CCCO1 15068277 QMKBRACSFJTUST-FQEVSTJZSA-N 467.595 3.548 0 50 JHAA O=C(c1ccco1)N1CCN(C(=O)c2cnn3c2N[C@@H](c2cccs2)C[C@H]3C(F)(F)F)CC1 18209984 XBNTYHSPJKEXML-PBHICJAKSA-N 479.484 3.796 0 50 JHAA COc1cccc(OC[C@H](O)CNC(=O)CCN2Cc3ccccc3O[C@@H](c3ccccc3)C2)c1 104530682 ARNUQRQSDKFAQI-YIXXDRMTSA-N 476.573 3.577 0 50 JHAA COc1ccc([C@H]2Cn3cnc(C(=O)N4CCC(C(=O)N[C@H](C)c5ccccc5)CC4)c3CO2)cc1 169765348 CFUQFNAPOQLCSI-KBMIEXCESA-N 488.588 3.893 0 50 JHAA CN(CCc1ccccn1)C(=O)CC[C@@H]1CN(Cc2ccc(Cl)cc2)CC[C@@H]1N1CCOCC1 208786634 QJDQDFXCPLKUAV-BVAGGSTKSA-N 485.072 3.739 0 50 JHAA COc1ccc(NC(=O)C[C@H](c2ccc(OC)c(OC)c2OC)c2c(O)cc(C)oc2=O)cc1 409415566 PXVGFZMNKMXOTP-GOSISDBHSA-N 469.490 3.849 0 50 JHAA biogenic C[C@]1(c2cccc(CNc3ccc4nnc(-c5cc(Cl)cc(Cl)c5)n4n3)c2)NC(=O)NC1=O 1318204046 BVVZDDHKEIMZLO-JOCHJYFZSA-N 482.331 3.765 0 50 JHAA COc1cc(-c2[nH]c(-c3cccnc3-n3cnc(Cl)n3)nc2-c2oc(C)cc(=O)c2O)ccc1O 1857526296 XIFZGJOIPHFDJW-UHFFFAOYSA-N 492.879 3.721 0 50 JHAA COc1ccc2cc(-c3oc4cc(C)oc(=O)c4c3CC(=O)NCc3ncn(C)n3)ccc2c1 1857526704 UJFAHFQIYKLKID-UHFFFAOYSA-N 458.474 3.511 0 50 JHAA C[C@@]1(c2ccc3ccccc3c2)NC(=O)N(C[C@@H](O)COc2cc(F)cc(Br)c2)C1=O 1875289982 CUVRCDFAHVXPHS-XXBNENTESA-N 487.325 3.948 0 50 JHAA O=C(CCn1c(=O)nc(O)c2ccccc21)Nc1ccc(NS(=O)(=O)c2cccc(Cl)c2)cc1 1875360601 JINOCQMLVFXSAJ-UHFFFAOYSA-N 498.948 3.585 0 50 JHAA CC(=O)Nc1ccc(NC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccc(F)cc2)cc1 628305 GMQOCWVEKHLLNC-UHFFFAOYSA-N 455.511 3.927 0 50 JHAA CCOC(=O)c1ccccc1NC(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(OC)cc1 1116415 IHNROSOKKACGMW-UHFFFAOYSA-N 486.521 3.845 0 50 JHAA O=C(CN1C(=O)[C@]2(SCC(=O)N2c2ccc(Cl)cc2)c2ccccc21)NCCc1ccccc1 8595268 QLADIGACQASBPZ-AREMUKBSSA-N 492.000 3.978 0 50 JHAA CCOC(=O)[C@@]1(Cc2cccc(OC)c2)CCCN(Cc2ccc(N3CCNC3=O)cc2)C1 11715162 RQNAIKUHHNROPQ-AREMUKBSSA-N 451.567 3.613 0 50 JHAA COc1cccc(Cn2nc(C(=O)N3CCC[C@H](O)C3)c3c2CCN(Cc2ccccc2Cl)C3)c1 14750057 NEVLQHUQCCYACQ-NRFANRHFSA-N 495.023 3.749 0 50 JHAA CC(C)(C)OC(=O)N1CCC(C(=O)N[C@H]2CCCN(c3cc(-c4ccccc4)n[nH]3)C2)CC1 169753344 VUDYIZLTXWXLQM-FQEVSTJZSA-N 453.587 3.809 0 50 JHAA O=C(Oc1ccccc1)[C@@H]1[C@@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@H]2[C@@H]2C=Cc3ccccc3N21 230188082 KRJHEIXOLSINRX-XQUALCHDSA-N 454.457 3.821 0 50 JHAA CC[C@H](C)[C@H](NC(=O)N1c2ccccc2N=C(O)[C@H]1C(C)C)C(=O)N[C@H](CC(C)C)C(=O)O 253488148 YDBSSKJJBVKTAB-MFHCWRBVSA-N 460.575 3.859 0 50 JHAA Cc1ccccc1NC(=O)[C@@H]1CCc2ccccc2N1C(=O)C1CCN(c2ncccn2)CC1 1875253154 BSHWVMBGXPHYTO-DEOSSOPVSA-N 455.562 3.988 0 50 JHAA Cc1onc(-c2ccccc2Cl)c1C(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 1146874 SQCWAEVSLJCPKL-UHFFFAOYSA-N 461.927 3.577 0 50 JHAA COc1ccc(-c2cc(C(F)(F)F)n3ncc(C(=O)NCc4cccnc4)c3n2)cc1OC 1216584 JMKGLFYMHUBRHU-UHFFFAOYSA-N 457.412 3.757 0 50 JHAA COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)NCc3ccccc3C)cc2)cc1OC 2886385 IWCAGQLKXJDXLO-UHFFFAOYSA-N 454.548 3.767 0 50 JHAA Cc1ncc2c(c1CNC(=O)c1cncs1)CCN(C(=O)c1c(-c3ccccc3)noc1C)C2 12048129 WRJCCOHCOMSWGK-UHFFFAOYSA-N 473.558 3.938 0 50 JHAA COc1cccc(CN2CCN(c3cccc4c3C(=O)N(Cc3ccccc3F)C4=O)CC2)c1 12243874 LCZYZNQRQANEKI-UHFFFAOYSA-N 459.521 3.953 0 50 JHAA CC(C)n1cc(C(=O)N2CCC(n3nccc3NC(=O)CCOc3ccccc3)CC2)cn1 12710020 SGRFMEOODOYGNO-UHFFFAOYSA-N 450.543 3.545 0 50 JHAA C[C@@H](c1ccccn1)N(C)C(=O)c1cc(NCc2ccc3c(c2)CCO3)cc(S(=O)(=O)N(C)C)c1 14530345 RHESVVXUTAVZIY-SFHVURJKSA-N 494.617 3.712 0 50 JHAA CCn1nc(C(=O)N2CCN(c3ccccc3)CC2)c2c1CCN(CCCc1ccccc1)C2 14538237 ZXNKIYIQQISWFH-UHFFFAOYSA-N 457.622 3.856 0 50 JHAA O=C(Cc1ccc(F)cc1)NCCCOc1ccc(CN2CCN(c3ccccn3)CC2)cc1 14879822 DILHXJBUAIZARL-UHFFFAOYSA-N 462.569 3.671 0 50 JHAA COc1ccc(NC(=O)COc2ccc(S(=O)(=O)NC3CCCCC3)cc2C)cc1OC 16448634 WIJYPWWGTPADLJ-UHFFFAOYSA-N 462.568 3.641 0 50 JHAA COc1ccc(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc4ccccc4c3)C2)c(OC)c1 16475246 HHPYYBMGNBSMPJ-LJQANCHMSA-N 454.548 3.896 0 50 JHAA CCOc1ccc(-c2nc3s/c(=C4\C(=O)N(Cc5ccccc5)c5ccccc54)c(=O)n3n2)cc1 16732388 RRWJIRSNZVVDAT-FCQUAONHSA-N 480.549 3.681 0 50 JHAA O=C(CCN1C(=O)[C@@H]2[C@H]3CC[C@@H](C3)[C@H]2C1=O)Nc1ccc(Cl)cc1C(=O)c1ccccc1 101791827 ODHWIINRWVDZGA-RZTYQLBFSA-N 450.922 3.931 0 50 JHAA CN(CC(=O)N1CCOCC1)CC(=O)N1N=C2/C(=C\c3cccs3)CCC[C@@H]2[C@@H]1c1cccs1 229497975 MRDMDGFTLLWRDU-TYIIDBQJSA-N 498.674 3.723 0 50 JHAA COc1ccc([C@@H](CNC(=O)c2cc3ccccc3nc2N2CCCC2)N2CCOCC2)cc1OC 1875254295 GTXVQTGJZCPXMY-XMMPIXPASA-N 490.604 3.656 0 50 JHAA Cc1csc(CN2CCN(C(=O)Nc3cccc(-c4noc([C@H]5CCCO5)n4)c3)CC2)n1 1875257003 DMYFCSWDDZRXBD-GOSISDBHSA-N 454.556 3.703 0 50 JHAA CCOc1ccc(N(CC(=O)NCc2ccco2)S(=O)(=O)c2ccc(SC)cc2)cc1 969765 JUBHXVBYOIXTMT-UHFFFAOYSA-N 460.577 3.912 0 50 JHAA O=c1c(Cl)c(N2CCN(S(=O)(=O)c3ccc(Cl)c(Cl)c3)CC2)cnn1-c1ccccc1 1263218 VXANEYRDUGFPAU-UHFFFAOYSA-N 499.807 3.704 0 50 JHAA CCc1ccc(N(CC(=O)N2CCN(c3ccccc3)CC2)S(=O)(=O)c2ccccc2)cc1 9191292 CBUWCAUWUUOBIA-UHFFFAOYSA-N 463.603 3.793 0 50 JHAA Cc1ccccc1[C@]1(CC(=O)N(C)[C@H](C)c2nccs2)CC(=O)N(Cc2cccnc2)C1=O 11785905 FMPUQAKSGHKJSZ-CJAUYULYSA-N 462.575 3.653 0 50 JHAA COCC(=O)Nc1cc(C(=O)NC2Cc3ccccc3C2)cc2ncn(CCc3ccccc3)c12 12242713 KZYDMQRPBBWJAV-UHFFFAOYSA-N 468.557 3.761 0 50 JHAA Cc1nc(N2CCC[C@@H](N[C@H](C)Cc3ccsc3)CC2)nc2cc(S(C)(=O)=O)ccc12 12451238 BJDLJLQOEFCTSQ-VQIMIIECSA-N 458.653 3.983 0 50 JHAA COCCN1C(=O)N(CCCc2cccnc2)C(=O)C12CCN(C[C@@H](C)c1ccccc1)CC2 14533129 HLEWTFZJNDGGLV-JOCHJYFZSA-N 464.610 3.563 0 50 JHAA COCCN1C(=O)N[C@@](Cc2ccccc2Cl)(C2CCN(C(=O)c3cc(C)ccc3C)CC2)C1=O 14883419 QUPRHJWESWXIHY-MHZLTWQESA-N 498.023 3.989 0 50 JHAA COC(=O)c1c(S(=O)(=O)NCc2ccc(F)cc2)sc2c1CCN(C(=O)C1CCCCC1)C2 14994399 KUCAXKSNXAIHJP-UHFFFAOYSA-N 494.610 3.617 0 50 JHAA CC(C)(C)N[C@H](NC(=O)c1ccccc1)C(Br)(Br)Br 19301036 CCZWKXSVTYKBGR-NSHDSACASA-N 457.004 3.969 0 50 JHAA COC(=O)C[C@@H](C1=Cc2ccccc2OC1)c1c(O)cc(C)n(CCc2ccc(O)cc2)c1=O 217769902 BOGDTZBOORAWMT-QFIPXVFZSA-N 461.514 3.933 0 50 JHAA biogenic O=C(c1ccc(Cl)cc1)[C@@H]1[C@@H]2C(=O)N(C[C@@H]3CCCO3)C(=O)[C@H]2[C@H]2C=Cc3ccccc3N12 245254848 COKPZRLPVOQTPL-VTSJOCERSA-N 462.933 3.587 0 50 JHAA Cc1csc(SCC(=O)NCc2nc(-c3cccc(NS(=O)(=O)C(C)C)c3)oc2C)n1 299783323 ZDMDDDLNYZLZJT-UHFFFAOYSA-N 480.637 3.974 0 50 JHAA CN(C)CCCOc1ccc(-c2ccc3ncc4c(c3c2)n(C2CCOCC2)c(=O)n4C)cn1 498035578 AOTRIQLYUAFVSC-UHFFFAOYSA-N 461.566 3.632 0 50 JHAA C[C@H]1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)Nc4cccc5c4ccn5C)cn1c23 888103842 CWIXEHZPWYWFAD-INIZCTEOSA-N 489.551 3.590 0 50 JHAA COc1ccc(N(CC(=O)NCc2ccccc2)S(=O)(=O)c2ccc(C)cc2)c(OC)c1 652309 MZAPQDNHOWOPBE-UHFFFAOYSA-N 454.548 3.524 0 50 JHAA O=C(COC(=O)C1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1)c1ccc(F)cc1 908941 SZXBKPLXMWETCT-UHFFFAOYSA-N 455.507 3.806 0 50 JHAA Cc1ccc(N2C[C@@H](C(=O)Nc3ccc(S(=O)(=O)N(C)Cc4ccccc4)cc3)CC2=O)cc1 2865379 LDNWCBUILDOMKW-NRFANRHFSA-N 477.586 3.807 0 50 JHAA CCOc1ccc(N(C(=O)Cn2nnnc2N)C2(C(=O)Nc3c(C)cccc3C)CCCCC2)cc1 8867399 HBWGBLJSFAZSLK-UHFFFAOYSA-N 491.596 3.646 0 50 JHAA CCC[C@@]1(C2CCN(Cc3c[nH]nc3-c3ccc(OC)cc3)CC2)NC(=O)N(C[C@H]2CCCO2)C1=O 11789250 DCDVBQQGRFSHFH-KCWPFWIISA-N 495.624 3.567 0 50 JHAA CN(CCn1cncn1)Cc1cccc(OC2CCN(C(=O)/C=C/c3cccc(F)c3)CC2)c1 12034503 DGNFJFWKZYELSA-CMDGGOBGSA-N 463.557 3.632 0 50 JHAA COCCO[C@H]1[C@H](NC(=O)C(C)C)c2ccccc2C12CCN(C(=O)c1cc(F)cc(F)c1)CC2 12040984 WKATYNXTSNYFDF-RPWUZVMVSA-N 486.559 3.997 0 50 JHAA CCN1C(=O)C[C@](CC(=O)N(C)Cc2ccc3nccnc3c2)(c2cccc(C(F)(F)F)c2)C1=O 12279459 LFXUZECYSVWPTE-XMMPIXPASA-N 484.478 3.714 0 50 JHAA CS(=O)(=O)N(CC(=O)N1CCN(c2ccc(F)cc2)CC1)c1cc(Cl)c(Cl)cc1Cl 16448225 UMPWHYMMAZKONX-UHFFFAOYSA-N 494.803 3.901 0 50 JHAA CC(=O)Nc1cc(C(=O)NCC2(N3CCOCC3)CCCC2)c2c(c1)nc(C)n2Cc1ccccc1 19741119 REKNZSDMPRDAMX-UHFFFAOYSA-N 489.620 3.726 0 50 JHAA COc1cc(OC)c(OC)cc1CN1CCN(Cc2cc(OC)c(OC)cc2Br)CC1 19789410 DFLSQPDAYAFAGY-UHFFFAOYSA-N 495.414 3.810 0 50 JHAA Cc1c(C(=O)N2CCCC[C@H]2CCn2cc(C(=O)NC3CC3)nn2)[nH]c2ccc(Cl)cc12 20232023 RNWZKHAERKMUEO-KRWDZBQOSA-N 454.962 3.698 0 50 JHAA Cc1cc(S(=O)(=O)N2CCN(S(=O)(=O)c3cc(C)c(Cl)cc3C)CC2)c(C)cc1Cl 20344696 YSCHREDTHFQZGU-UHFFFAOYSA-N 491.462 3.922 0 50 JHAA COCCN1CCN([C@@H]2CCc3c(sc4ncn(Cc5cc6ccccc6s5)c(=O)c34)C2)CC1 23339720 NVGYWHBRLPLXOP-LJQANCHMSA-N 494.686 3.842 0 50 JHAA COc1cc(C(=O)Nc2sc3c(c2C(=O)N2CCN(C)CC2)CC[C@@H](C)C3)cc(OC)c1OC 54214556 ITTSZMLSDSCRGW-OAHLLOKOSA-N 487.622 3.539 0 50 JHAA COc1cc(C(=O)N2CCN(c3cc(-c4ccc(Cl)cc4)n[nH]3)CC2)cc(OC)c1OC 169753201 GMDMPVCQLHJZRX-UHFFFAOYSA-N 456.930 3.718 0 50 JHAA CNC(=O)NC(=O)[C@H](OC(=O)CC12C[C@H]3C[C@@H](CC(Br)(C3)C1)C2)c1ccccc1 221954692 JFYCEHXXVAEGNZ-QMZVGCPSSA-N 463.372 3.851 0 50 JHAA O=C(CCCCCN1C(=O)[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@@H]34)[C@H]2C1=O)OCC(=O)c1ccc(Br)cc1 239038408 DCZIDVMRBGSCBY-HAGYDGCBSA-N 500.389 3.789 0 50 JHAA O=C(N[C@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC2(C1)OCCO2)c1ccc2ccccc2c1 731191484 CEHMFDHWEVNWEK-RUZDIDTESA-N 469.541 3.638 0 50 JHAA COCc1nc(Cn2c([C@H](C)Oc3ccc(F)cc3)nnc2N(C)Cc2ccon2)cs1 1301205901 MGAAIAIDKCHAIP-AWEZNQCLSA-N 458.519 3.833 0 50 JHAA C[C@H]1[C@H](NC(=O)c2cc(S(=O)(=O)Nc3cccc(F)c3)ccc2F)CC(=O)N1Cc1ccccc1 1875279414 BRNPMBQVWUNSOT-QMHKHESXSA-N 499.539 3.685 0 50 JHAA CCOC(=O)c1ccccc1NC(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(OC)cc1 1170546 DJFTXCRSMYJZHG-UHFFFAOYSA-N 468.531 3.706 0 50 JHAA O=C(N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 2560017 AMXUJIHSMANWDW-QFIPXVFZSA-N 483.413 3.693 0 50 JHAA Cc1ccccc1C(=O)NCc1nnc(SCC(=O)Nc2ccc(Br)cc2F)n1C 2840494 ZCALDLYDYSAQTB-UHFFFAOYSA-N 492.374 3.686 0 50 JHAA O=C(O)C12C[C@@H]3C[C@H](C1)CC(n1ncc(N4CCN(c5ccccc5)CC4)c(Cl)c1=O)(C3)C2 8684738 TXMQGLINAGKFRT-FLCJAFJVSA-N 468.985 3.603 0 50 JHAA Cc1ccc(S(=O)(=O)N(C)c2c(C)ccc(S(=O)(=O)N3CCC(C)CC3)c2C)cc1 8870950 JFRSEHLLROKUAS-UHFFFAOYSA-N 450.626 3.858 0 50 JHAA COc1ccccc1C(=O)N[C@@H]1c2ccccc2C2(CCN(C(=O)CN3CCCCC3)CC2)[C@H]1OC 11868820 QDCGGBUEXKMWOJ-SXOMAYOGSA-N 491.632 3.541 0 50 JHAA COc1ccc(N2C(=O)[C@@H]3C[C@H]2CN3C(=O)c2cccc(-n3nc(C)cc3C)c2)cc1Cl 12122400 DIDDZOHTEAAPIR-FPOVZHCZSA-N 450.926 3.781 0 50 JHAA CCn1cc(CN2CCN(C(=O)c3cc(-c4cn(CC)nc4C)nc4ccccc34)CC2)c(C)n1 13960177 XIPPZRQHIQQYBB-UHFFFAOYSA-N 471.609 3.909 0 50 JHAA COC(=O)c1c(NC(=O)Cc2ccccc2)c2cc(NCC[C@@H](C)O)cnc2n1CC(C)C 14538522 FKUAYKOYWWLEIT-QGZVFWFLSA-N 452.555 3.843 0 50 JHAA CC1(C)C[C@@H](C(=O)N2CC(=O)N(CCc3ccccc3)C[C@H](OCc3cccc(F)c3)C2)CCO1 14733063 ZSZSCAZXHHGWNN-ZCYQVOJMSA-N 482.596 3.830 0 50 JHAA CCn1nc(C(=O)NCc2ccc(OC)cc2)c2c1CCN(C(=O)c1ccc3[nH]ccc3c1)C2 14745104 SGJFNZXPOORFPV-UHFFFAOYSA-N 457.534 3.521 0 50 JHAA CCOc1cc(/C=c2/sc3nc4ccccc4n3c2=O)cc(I)c1OCC 15746032 OLADGQVFOXRFQF-GZTJUZNOSA-N 492.338 3.859 0 50 JHAA COC(=O)c1ccc(CN(C)Cc2nnc(SCc3ccccn3)n2C[C@@H]2CCCO2)cc1 55283567 ZJROTRVAWNNZSP-NRFANRHFSA-N 467.595 3.563 0 50 JHAA COC(=O)c1ccc([C@@H]2[C@@H]3C(=O)N(c4ccc(OC)cc4)C(=O)[C@H]3ON2c2ccccc2C)cc1 238923558 OUYUPEFSEAUGIP-VXNXHJTFSA-N 472.497 3.841 0 50 JHAA Cc1ccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@@H]5CC=C[C@H](C)[C@H]5C4=O)c(C)c3)CC2=O)cc1 245242201 JCELJHDYBMNUSS-VCZXHFHPSA-N 472.541 3.964 0 50 JHAA CCOC(=O)[C@@H]1CC[C@@H]2[C@@H]3CC[C@]4(OC(C)=O)C[C@H](OC(C)=O)CC[C@]4(C(=O)O)[C@@H]3CC[C@@]12C 257350015 UBMMRXIZAPNXIB-GDVLGNQRSA-N 478.582 3.891 0 50 JHAA O=C(O)c1ccc(F)c(S(=O)(=O)N2CCCOc3cccc(c3)CC[C@H]3CCCCN3CC2)c1 1857702140 BDWNAECXLSNALC-OAQYLSRUSA-N 490.597 3.784 0 50 JHAA CC(=O)N[C@@H]1Cc2ccccc2N(Cc2cccc(CN3C[C@H](NC(C)=O)Cc4ccccc43)c2)C1 2325759429 SIEBSHSQEHBUNW-VSGBNLITSA-N 482.628 3.821 0 50 JHAA Cc1ccc2[nH]c(C(=O)N3CC[C@@H]([C@@H]4CCCN4C(=O)c4cnc5n[nH]c(C)c5c4)C3)cc2c1 2332239514 BJTAVENOVFUAAR-HXOBKFHXSA-N 456.550 3.823 0 50 JHAA O=C(Nc1ccc(Br)cc1)c1cccc(NC(=O)[C@H]2[C@H]3C(=O)O[C@@H]4C[C@H]2C[C@H]34)c1 8680964 MZXNDSNXHPTWHJ-QKPHTXKDSA-N 455.308 3.838 0 50 JHAA COc1ccc(S(=O)(=O)N2N=C(c3ccc(NS(C)(=O)=O)cc3)C[C@@H]2c2ccccc2C)cc1 9380786 JZCHVMQGFBHRLD-XMMPIXPASA-N 499.614 3.915 0 50 JHAA O=S(=O)(N[C@H]1CCCC[C@H]1N1CCN(c2ccccc2F)CC1)c1ccc(Cl)cc1 58085860 FFNDTDNFSMPSTD-RBBKRZOGSA-N 451.995 3.891 0 50 JHAA O=C(O)CCC/C=C\C[C@H]1[C@@H](O)C[C@@H](O)[C@H]1/C=C/[C@@H](O)COc1cccc(C(F)(F)F)c1 43772271 WWSWYXNVCBLWNZ-AIGLUZBVSA-N 458.473 3.560 0 50 JHAA in-vitro C[C@@H]1CCc2c(sc3nc([C@@H](C)N4CCN(C(=O)[C@H]5COc6ccccc6O5)CC4)nc(O)c23)C1 253529420 WCSVZQKYXRBFAU-JXXFODFXSA-N 494.617 3.567 0 50 JHAA COc1cccc(C(=O)CN(C(=O)c2ccc(Cl)cc2)N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@@H]45)[C@H]3C2=O)c1 239046991 GBINRLYEAUKCTN-MAMHMVEESA-N 490.943 3.642 0 50 JHAA CCOc1ccc(N(CC(=O)Nc2ccccc2C(N)=O)S(=O)(=O)c2ccc(Cl)cc2)cc1 1135355 ULVUNEKFFFVKEN-UHFFFAOYSA-N 487.965 3.672 0 50 JHAA CCOc1ccc(OCC)c(-c2c(=O)n(OCc3ccccc3C(=O)OC)c3ccccc3[n+]2[O-])c1 1127143 AFPABTAELLLQNH-UHFFFAOYSA-N 490.512 3.515 0 50 JHAA C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(=O)OCc1ccccc1 5023249 SDIOGIKUWJQQCP-GBXCKJPGSA-N 460.530 3.772 0 50 JHAA COc1cccc(Cc2nc3cccnc3n2C2CCN(C(=O)c3cc(C)c(C)[nH]c3=O)CC2)c1 11995730 OOXCNUYNVBCHFR-UHFFFAOYSA-N 471.561 3.813 0 50 JHAA CCC[C@@]1(C2CCN(C(=O)c3cc(F)c(F)cc3F)CC2)NC(=O)N(CC[C@H]2CCCN2C)C1=O 12041495 LTDDUCJEAWAUGF-NSYGIPOTSA-N 494.558 3.531 0 50 JHAA CCO[C@H]1[C@H](NC(=O)CC)c2ccccc2C12CCN(C(=O)c1cc3ccccc3oc1=O)CC2 14987028 FHXRQFBZRFGODU-RPBOFIJWSA-N 474.557 3.953 0 50 JHAA COC(=O)[C@@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OCc1ccccc1 19891980 MAQZEXAYKQZIDQ-XZOQPEGZSA-N 465.550 3.709 0 50 JHAA Cc1nn(C)c(C)c1CCC(=O)N1CCCOc2cccc(c2)CC[C@H]2CCCCN2C(=O)C1 1857703838 SVGPUJDSNDKOFP-HSZRJFAPSA-N 466.626 3.595 0 50 JHAA CC(C)(C)OC(=O)NCC1(c2ccccc2)CCN(S(=O)(=O)c2ccc3nc(O)[nH]c3c2)CC1 1875324338 SXUMGXQBPFTIOW-UHFFFAOYSA-N 486.594 3.516 0 50 JHAA CCn1nc(C(=O)N2CCN(c3ccccc3)CC2)c2c1CCN(C(=O)CC1=CCCCC1)C2 14540379 HFHDDTPSWHIQFT-UHFFFAOYSA-N 461.610 3.641 0 50 JHAA COC(=O)C1=CN([C@@H](C(=O)OC)c2ccccc2)C=C(C(=O)OC)C1c1ccc(Cl)cc1 1152224 PUXXDZLKXHXPSN-OAQYLSRUSA-N 455.894 3.767 0 50 JHAA COC(=O)C1=C(C)N=c2s/c(=C/c3ccc(Cl)c(Cl)c3)c(=O)n2[C@H]1c1cccs1 6237781 SJHVPNOAZOWDRV-FVLHSZHDSA-N 465.383 3.777 0 50 JHAA O=C(Nc1sc2c(c1C(=O)N[C@@H]1CCS(=O)(=O)C1)CCCC2)c1ccc(Br)cc1 9046845 WSCWRSLHJRFWQA-CQSZACIVSA-N 497.436 3.559 0 50 JHAA Cc1oc(-c2ccccc2NS(=O)(=O)c2cccc(F)c2)nc1CNC(=O)[C@@H]1CCCCN1C 11785325 OCDFXDDACJBYJQ-QFIPXVFZSA-N 486.569 3.690 0 50 JHAA COC(=O)c1cc(CNC(=O)c2ccccc2-n2cccn2)cc(NC(=O)c2ccccc2F)c1 12025523 RKJYGRNATIEVIE-UHFFFAOYSA-N 472.476 3.980 0 50 JHAA CCOC(=O)[C@H]1CCCN(C(=O)c2cnn(-c3nccc(-c4cc(C)sc4C)n3)c2COC)C1 12165384 UGUUFOTWGPTWAO-KRWDZBQOSA-N 483.594 3.569 0 50 JHAA COc1ccc(CN2CC(=O)N(CCc3ccccc3)C[C@H](OCc3ccncc3)C2)cc1OC 14533545 DLVRDAUSRNMJLO-RUZDIDTESA-N 475.589 3.571 0 50 JHAA Cc1cc(C(=O)N2CCc3c(c(C(=O)N4CCCC4)nn3Cc3ccncc3)C2)c2ccc(F)cc2n1 14540764 BLMZZINNIGGBIB-UHFFFAOYSA-N 498.562 3.757 0 50 JHAA COCCO[C@H]1[C@H](NC(=O)C(C)C)c2ccccc2C12CCN(C(=O)c1cccc(F)c1F)CC2 14878684 PVLUZXYJCWPTHF-RPWUZVMVSA-N 486.559 3.997 0 50 JHAA COc1ccc(/C=C/C(=O)NC[C@@H]2Cc3cccc(-c4ccc(S(C)(=O)=O)cc4)c3O2)cc1 14988117 ZMCKCEPFMHTUSN-BODNZJIQSA-N 463.555 3.899 0 50 JHAA COc1ccc(-c2n[nH]cc2CN2CCC3(CC2)C[C@@H]3C(=O)N(C)Cc2cscn2)cc1 15009236 VSMUQHLQRPQXAU-OAQYLSRUSA-N 451.596 3.803 0 50 JHAA O=C(Nc1nc2c(s1)C(=O)C[C@H](C(=O)N1CCN(C3CCCCC3)CC1)C2)c1cccc(F)c1 20996257 LBAMHTONWXSHJQ-QGZVFWFLSA-N 484.597 3.757 0 50 JHAA COc1ccc(Cl)cc1NC(=O)[C@H](Cc1ccccc1)N1C(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@@H]2C1=O 101697222 XYMITFLEZBCSSK-ZHDBJLHOSA-N 452.938 3.930 0 50 JHAA CN1C[C@@H](S(=O)(=O)c2ccccc2)C(S(=O)(=O)c2ccccc2)=C[C@@H]1c1ccccc1 252509406 YNAPHZNHYCSQSJ-ISKFKSNPSA-N 453.585 3.873 0 50 JHAA O=c1c2c(CO)c(-c3cccc(F)c3)nn2ccn1Cc1nc(-c2ccc(C(F)(F)F)cc2)no1 263615294 BQTUJNHDIHXSFQ-UHFFFAOYSA-N 485.397 3.912 0 50 JHAA Cc1oc(-c2ccccc2NC(=O)CCOc2ccccc2)nc1CNC(=O)[C@@H](C)n1cncn1 299764458 GTBCGXIOFSIEEJ-QGZVFWFLSA-N 474.521 3.527 0 50 JHAA CCOC(=O)c1c(NC(=S)NC(=O)c2nn(CC)cc2Br)sc2c1CCCC2 647993 PUQCPDAIOOQJBS-UHFFFAOYSA-N 485.429 3.909 0 50 JHAA CCOC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)sc(C)c1C 1012203 UTWZCPJZEDEKBW-UHFFFAOYSA-N 450.582 3.969 0 50 JHAA CCCc1c(C(=O)N2CCN(c3ccccc3F)CC2)c(=O)cc(C)n1Cc1ccc2c(c1)OCO2 11912890 FNPOSBVMIPLNFA-UHFFFAOYSA-N 491.563 3.988 0 50 JHAA O=C1C[C@@H](C(=O)N2CCC3(CC2)C[C@H]3C(=O)Nc2ccc(-n3cccn3)cc2)C2(CCCCC2)O1 12029387 ZQPPOMKWKIZMMZ-VXKWHMMOSA-N 476.577 3.706 0 50 JHAA CN(C[C@@H](O)c1ccccc1)C(=O)c1cc(-c2cccc3cccnc23)cc(-n2cnnn2)c1 12279949 DLXGOVBLYOEGFA-XMMPIXPASA-N 450.502 3.683 0 50 JHAA COC(=O)c1c(NC(=O)[C@H]2CCCO2)c2cc(N[C@H](C)C(C)(C)O)cnc2n1CCc1ccccc1 14541296 WWHUWBXEYBOGBA-DYESRHJHSA-N 494.592 3.754 0 50 JHAA Cc1cccc(NC(=O)c2cc(NC(=O)[C@@H]3CCCC[C@H]3C(=O)O)ccc2N2CCOCC2)c1 15919298 LXEWKVNWRYYKDL-NHCUHLMSSA-N 465.550 3.913 0 50 JHAA COc1ccc(N(CC(=O)Nc2ccc(F)c(F)c2)S(=O)(=O)c2ccccc2)cc1OC 16227491 BBDBOOWYUDPPFK-UHFFFAOYSA-N 462.474 3.816 0 50 JHAA Cc1nc(NC(=O)Cn2nc(C(F)(F)F)c3c2CCC3)sc1-n1ccc(C(F)(F)F)n1 20607641 SUFORIGTCVCYDK-UHFFFAOYSA-N 464.395 3.999 0 50 JHAA COC(=O)c1ccc(CN2C[C@H](Sc3nc4ccccc4[nH]3)C[C@H]2C(=O)NC(C)C)cc1 52606407 VMUWNQMUVHICDB-NQIIRXRSSA-N 452.580 3.609 0 50 JHAA CCC(=O)N(CCc1ccc(OC)cc1)[C@H]1CC(=O)N(c2ccc(Br)cc2)C1=O 95364946 PJBXEIBHURAPHP-IBGZPJMESA-N 459.340 3.571 0 50 JHAA COc1ccccc1C(=O)N1[C@H](CC(=O)Nc2cc(Cl)ccc2C)C(=O)N[C@@H]2CCCC[C@H]21 239038518 DJDDTYQCCFQBQZ-HMXCVIKNSA-N 469.969 3.938 0 50 JHAA 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JHAA COC(=O)CN1C(=O)S/C(=C/c2ccc(OCC(=O)Nc3ccccc3)c(Cl)c2)C1=O 13880769 YPNYIGDATUMYDQ-LICLKQGHSA-N 460.895 3.567 0 50 JHAA C[C@H](CC(C)(C)O)Nc1cc(C(=O)NCc2cccnc2)cc(S(=O)(=O)Nc2ccccc2)c1 14539092 YSTRDMFTXGSIEV-GOSISDBHSA-N 482.606 3.774 0 50 JHAA COC(=O)c1c(NC(=O)Cc2ccccc2)c2cc(N[C@@H](C)C(=O)OC)cnc2n1CC(C)C 14754403 LNPQFZQCTPIWDO-INIZCTEOSA-N 466.538 3.634 0 50 JHAA CN1CCC[C@H]1CCNC(=O)[C@@H]1C[C@H](COc2ccc3c(c2)CCC3)CN(Cc2ccncc2)C1 14755597 HPRCPMXNCHJSFK-RNJDCESWSA-N 476.665 3.688 0 50 JHAA CCCc1c(C(=O)NCc2cn3c(C)csc3n2)c(=O)cc(C)n1Cc1ccc2c(c1)OCO2 14996433 LULKQMLDKSSZLR-UHFFFAOYSA-N 478.574 3.834 0 50 JHAA CC[C@@H](Sc1ncnc2c1sc1nc(N3CCOCC3)c3c(c12)CCCC3)C(=O)OC 20057768 DYYQZNFMUYHXRF-OAHLLOKOSA-N 458.609 3.999 0 50 JHAA COC(=O)c1sc2nc(CN(C)Cc3nonc3C)ccc2c1NC(=O)c1ccsc1 64066860 SLMKAQNNWDAXNF-UHFFFAOYSA-N 457.537 3.720 0 50 JHAA C[C@@H]1c2[nH]c3ccccc3c2[C@@H](c2ccccc2Cl)CN1CC(=O)N[C@H]1CCS(=O)(=O)C1 240555647 GWWNXYGEEAYVLR-JTDSTZFVSA-N 472.010 3.633 0 50 JHAA COc1ccc(CCNC(=O)NCC2(Cc3nnc4ccccn34)CCCCC2)cc1OC 409413081 BLXHQZYRMAFQOI-UHFFFAOYSA-N 451.571 3.781 0 50 JHAA O=C(Nc1ccc(F)cc1)Nc1cccc2c1CCN(C(=O)NCc1nc([C@H]3CCCO3)n[nH]1)C2 1875322259 NNKSMOZHLVWPJW-HXUWFJFHSA-N 479.516 3.707 0 50 JHAA C[C@H](Oc1ccc(Oc2ccc(Cl)cc2)cc1)C(=O)NS(=O)(=O)c1cncc(F)c1 1875343833 WBILTORKKUGLCT-ZDUSSCGKSA-N 450.875 3.939 0 50 JHAA COc1ccc(-c2ccc(C(=O)N3CCCCNC(=O)C[C@H]4CCCCN4CCC3)o2)cc1 2100533515 STURVVKXJMYPCD-OAQYLSRUSA-N 453.583 3.942 0 50 JHAA O=C(O)CN(Cc1cccc(Br)c1)S(=O)(=O)c1csnc1-c1ccccc1 2325822264 NDHVFMMKJGITHA-UHFFFAOYSA-N 467.366 3.848 0 50 JHAA Cc1ccc(-n2[nH]c(C(=O)Nc3ccc(NC(=O)Nc4ccccc4)cc3)c(CCO)c2=O)cc1 2325879430 VLMWPNVZPVLRAI-UHFFFAOYSA-N 471.517 3.905 0 50 JHAA COc1ccc(-c2nn(C)c(=O)c3ccccc23)cc1CNS(=O)(=O)c1ccc(Cl)cc1 1132610 ORCCQUOFTAXLEM-UHFFFAOYSA-N 469.950 3.741 0 50 JHAA COc1ccc(NC(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccc(F)cc2)cc1OC 1161177 JQIHJUAFYXTGHQ-UHFFFAOYSA-N 458.511 3.673 0 50 JHAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCC)cc3)c(=O)n2[C@H]1c1ccc(SC)cc1 2681024 DMTSAWVHCZWUMG-RNHBDSLOSA-N 494.638 3.919 0 50 JHAA COc1ccc(-c2cc(C(F)F)n3ncc(C(=O)N4CCN(C(=O)c5ccco5)CC4)c3n2)cc1 2770480 GDWYKYYJFQOMCO-UHFFFAOYSA-N 481.459 3.534 0 50 JHAA COc1ccc(CCNC(=O)COc2ccc(S(=O)(=O)NC3CCCCC3)cc2Cl)cc1 8829930 SQDDPOSVHIWNSW-UHFFFAOYSA-N 481.014 3.697 0 50 JHAA Cn1c(CNC(=O)c2ccc(Cl)c(Cl)c2)nnc1SCc1nc2ccccc2c(=O)[nH]1 9302501 LDCWQFZJMJKFPB-UHFFFAOYSA-N 475.361 3.581 0 50 JHAA O=C(CC[C@]1(Cc2ccc3c(c2)OCO3)CCC(=O)N1)NCc1csc(Cc2ccccc2)n1 11813485 FZXKACCSYVAVDR-AREMUKBSSA-N 477.586 3.751 0 50 JHAA CC[C@@H](NC(=O)c1cn(CCOC)cc(C(=O)NCc2cc(F)ccc2C)c1=O)c1cccs1 11880141 WHYNYTAFVPPMAR-OAQYLSRUSA-N 485.581 3.815 0 50 JHAA COc1ccc(C[C@@]2(CCC(=O)N(C)Cc3nc4cc(C)c(C)cc4[nH]3)CCC(=O)N2)c(F)c1 12052210 MUILNNTWVJACAJ-SANMLTNESA-N 466.557 3.958 0 50 JHAA CCCc1cc(CN(C)C(=O)C[C@]2(c3ccccc3)CC(=O)N(Cc3cccs3)C2=O)n[nH]1 12241660 GVLRRBXLKUZSCT-RUZDIDTESA-N 464.591 3.669 0 50 JHAA CC1=C(C(=O)Nc2ccccc2C)[C@@H](c2ccccc2)n2c(s/c(=C/c3ccoc3)c2=O)=N1 13882377 DODIAFIRAUEHOC-XOYGFPHKSA-N 455.539 3.775 0 50 JHAA CCc1cc(C(=O)N2CCc3c(cc(-c4ccc(OC)c5nc(C)ccc45)c(=O)n3C)C2)no1 14542705 LQJGDIAKFXZLFP-UHFFFAOYSA-N 458.518 3.666 0 50 JHAA CC1(C)C[C@H](C(=O)N2CC(=O)N(CCc3ccccc3)C[C@H](OCc3cccc(F)c3)C2)CCO1 14733064 ZSZSCAZXHHGWNN-NOZRDPDXSA-N 482.596 3.830 0 50 JHAA CC[C@@H](NC(=O)c1cn(CCOC)cc(C(=O)NCc2c(F)cccc2F)c1=O)c1cccs1 14884062 KHTWTPZPJPTJNZ-HXUWFJFHSA-N 489.544 3.646 0 50 JHAA Cc1noc(C)c1CC(=O)N1CCC[C@@H](COc2ccc(CN(C)Cc3ccon3)cc2)C1 14982819 ZMOYLFREXPPKBI-OAQYLSRUSA-N 452.555 3.772 0 50 JHAA CC[C@@H](C)[C@@H](NC(=O)COc1ccc2c(=O)c(Oc3ccccc3)c(C)oc2c1)C(=O)OC 22204241 INHLEPFAIVAOTD-IVZQSRNASA-N 453.491 3.976 0 50 JHAA Cc1cc(Br)c(Cl)cc1NC(=O)[C@H](C)N1C(=O)[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@H]34)[C@H]2C1=O 239402536 QTQJEBFRRPZPPX-JBCBXOONSA-N 463.759 3.791 0 50 JHAA O=C(c1ccc2c(c1)OCO2)[C@@H]1[C@@H]2C(=O)N(C3CCCCC3)C(=O)[C@H]2[C@@H]2c3ccccc3C=CN12 245240491 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490.604 3.602 0 50 JHAA COCCN1C(=O)N(Cc2ccccc2)C2(CCN(Cc3c[nH]nc3-c3ccccc3)CC2)C1=O 14535486 PBAYUCVFAIVRHU-UHFFFAOYSA-N 473.577 3.522 0 50 JHAA CNC(=O)c1nn(Cc2ccccc2)c2c1C[C@@H](NCc1ccc(OC(F)(F)F)cc1)CC2 14752961 MOZHVDNDUHJLNH-SFHVURJKSA-N 458.484 3.837 0 50 JHAA CCN1C(=O)N(C2Cc3ccccc3C2)C(=O)C12CCN(Cc1c[nH]nc1-c1ccc(OC)cc1)CC2 14755008 VHKPOAHKLIQVCM-UHFFFAOYSA-N 499.615 3.871 0 50 JHAA CN(C(=O)c1ccccn1)[C@@H](Cc1ccccc1)C1CCN(C(=O)C[C@@H]2NC(=O)c3ccccc32)CC1 14990728 MYWNLIFHSZDZKG-SVBPBHIXSA-N 496.611 3.878 0 50 JHAA O=C(CCN1Cc2ccccc2O[C@@H](c2ccccc2)C1)NC[C@H](c1ccncc1)N1CCOCC1 20109511 RXGBOIYEKGIREU-IXCJQBJRSA-N 486.616 3.597 0 50 JHAA O=C(Nc1ccc(Cc2ccncc2)cc1)C1CCC(N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C2)CC1 100619313 UMAYQQWBCOMGCL-UVYXLQFHSA-N 455.558 3.977 0 50 JHAA C[C@@H](C(=O)NCCN1Cc2ccccc2O[C@@H](c2ccsc2)C1)c1n[nH]c(=O)c2ccccc12 104484974 QFFILLQJYTYKPT-UZUQRXQVSA-N 474.586 3.840 0 50 JHAA O=C(c1ccc(F)cc1)[C@@H]1[C@@H]2C(=O)N(c3ccccc3F)C(=O)[C@@H]2[C@H]2c3ccccc3C=NN21 230201952 FZNPRUUHSCZNHW-AFXVXQJMSA-N 457.436 3.726 0 50 JHAA CC(C)[C@@H](NC(=O)[C@H]1CC[C@H](CNS(=O)(=O)c2ccc(Cl)cc2)CC1)C(=O)N1CCCCC1 253390668 YLNBMXCVZHFHGQ-WOIUINJBSA-N 498.089 3.578 0 50 JHAA O=S(=O)(NC1C[C@@H](C(F)(F)F)C[C@H](C(F)(F)F)C1)c1ccc(Cl)c(-c2nn[nH]n2)c1 1875334285 IRHKSDPIILOMKZ-YUMQZZPRSA-N 477.818 3.708 0 50 JHAA COc1ccc(C2(CNC(=O)N[C@H]3CCO[C@H](c4cncn4C)C3)CCCCC2)cc1OC 1875337217 QPYGKFGKIJWMHR-UGKGYDQZSA-N 456.587 3.859 0 50 JHAA COc1cc2ccc([C@H](C)NCC(=O)Nc3ccc(C)c(S(=O)(=O)N(C)C)c3)cc2cc1OC 1875353200 XOTMZRXANIYKLZ-KRWDZBQOSA-N 485.606 3.705 0 50 JHAA COC(=O)[C@H]1CC[C@H](C(=O)O[C@@H](C)C(=O)Nc2nc(-c3ccc(F)c(F)c3)cs2)CC1 1875353449 SVRLQTFJXCXWRG-AVGNSLFASA-N 452.479 3.938 0 50 JHAA Cc1ccc(CN(CC(=O)N2CCCC2)S(=O)(=O)c2ccc(Br)cc2)cc1 1016074 SEFKYJMIMFLHOL-UHFFFAOYSA-N 451.386 3.571 0 50 JHAA C[C@@H]1CCc2c(sc3nc(SCC(=O)NC[C@@H]4CCCO4)n(-c4ccccc4)c(=O)c23)C1 1098155 KPMIWBQHNYXJKC-WBVHZDCISA-N 469.632 3.959 0 50 JHAA O=C(CN(Cc1ccc(Cl)cc1)S(=O)(=O)c1ccc(Br)cc1)NC1CC1 1142371 VTALRYUCXDTNDO-UHFFFAOYSA-N 457.777 3.572 0 50 JHAA CSc1ccc([C@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C\c4cccs4)c(=O)n32)cc1 2183748 BODQGOINRBYYSI-SQWSFHKJSA-N 470.641 3.970 0 50 JHAA Cc1nnc(Sc2nc(Sc3nnc(C)s3)nc(Sc3nnc(C)s3)n2)s1 9310477 HRHOQVVUJDPEBP-UHFFFAOYSA-N 471.669 3.805 0 50 JHAA O=C(c1ccccc1)N1CCC([C@]2(c3cccnc3)NC(=O)N(CCc3cccs3)C2=O)CC1 11788964 ZZPBRWSZQUAOPG-AREMUKBSSA-N 474.586 3.685 0 50 JHAA COC(=O)c1c(S(=O)(=O)Nc2ccccc2)sc2c1CCN(C(=O)Cc1ccccc1F)C2 11881987 LKGMIVSOSXPOAF-UHFFFAOYSA-N 488.562 3.602 0 50 JHAA CCOC(=O)c1ccc(N2CC3=C(C2=O)[C@H](c2ccc(Br)cc2)NC(=O)N3C)cc1 12411009 AVVGMCAYPZVEHF-IBGZPJMESA-N 470.323 3.623 0 50 JHAA O=C(Cn1cncn1)N1CCC(Oc2ccc(CN3CCC(Cc4ccccc4)CC3)cc2)CC1 12451089 NYQRTHALVPGPGJ-UHFFFAOYSA-N 473.621 3.803 0 50 JHAA COC(=O)C1=C(C)N=c2s/c(=C/c3ccc(Cl)cc3Cl)c(=O)n2[C@H]1c1ccccc1 13739504 FHEIAQXJHLNLTK-DMVFFGLYSA-N 459.354 3.715 0 50 JHAA COc1ccccc1C(=O)N1CCC([C@H](Cc2ccccc2)N(C)C(=O)Cn2cccn2)CC1 14879305 SYFXNZBSKKWKKM-DEOSSOPVSA-N 460.578 3.514 0 50 JHAA COc1ccc(OC)c(C(=O)NCc2nnc(SC[C@@H]3CCCO3)n2Cc2ccccc2)c1 14954355 ZFYLJQGNMKJOTE-IBGZPJMESA-N 468.579 3.545 0 50 JHAA COc1ccc(OC)c(CN2CCN(c3cccc4c3C(=O)N(Cc3ccccc3F)C4=O)CC2)c1 14985134 KRAHDIZMTWENQK-UHFFFAOYSA-N 489.547 3.961 0 50 JHAA O=C1CCCN1CCCN[C@H]1CCc2c(sc3ncn(CCc4cccc(Cl)c4)c(=O)c23)C1 14994591 ACUUCKKMKGMTMK-IBGZPJMESA-N 485.053 3.814 0 50 JHAA CCOc1ccc(CN([C@@H]2CCS(=O)(=O)C2)S(=O)(=O)c2ncsc2-c2ccccc2)cc1 1775977417 YSKCPLKTVIHRAJ-LJQANCHMSA-N 492.644 3.587 0 50 JHAA CC(C)c1cc(C(=O)N2CCCC(=O)N3CCCC[C@@H]3CCc3cccc(c3)OCC2)nc(=N)[nH]1 1857698951 BPEQPIVLHHMPGS-OAQYLSRUSA-N 479.625 3.641 0 50 JHAA CCS(=O)(=O)c1ccc(F)c(C(=O)N(CCc2ccc(Cl)cc2)C[C@H](O)C(F)(F)F)c1 1875309168 VUBXUUKRJZXBTL-SFHVURJKSA-N 481.895 3.881 0 50 JHAA CC[C@H](NC(=O)N=c1nc(C2CCN(C(=O)OC(C)(C)C)CC2)[nH]n1C)c1cc(F)ccc1F 1875326833 OIPOTPUXPKDICR-SFHVURJKSA-N 478.544 3.903 0 50 JHAA O=S(=O)(c1ccccc1C(F)(F)F)N1CCN(c2ccccc2OC[C@H]2C[N@]2CC2CC2)CC1 1875385186 NXYKHTQVKROTSM-XBBWARJSSA-N 495.567 3.689 0 50 JHAA COc1ccc([C@H](CC(=O)NCc2cccc3[nH]ccc23)c2c(O)nc3ccccn3c2=O)cc1 2049512028 NEHXREZKMGJYIS-NRFANRHFSA-N 468.513 3.728 0 50 JHAA COc1ccccc1N(CCOC(=O)c1ccc(C)cc1)C1=NS(=O)(=O)c2ccccc21 1184674 LGIVNTKTAUCGRI-UHFFFAOYSA-N 450.516 3.816 0 50 JHAA C[C@H]1Cc2nc(SCC(=O)Nc3ccc4c(c3)OCO4)n(-c3ccc(F)cc3)c(=O)c2S1 6559372 DXMHLIJLAATIBA-LBPRGKRZSA-N 471.535 3.868 0 50 JHAA CCOC(=O)C1CCN(C(=O)CN(Cc2ccc(Cl)cc2)S(=O)(=O)c2ccc(C)cc2)CC1 9845863 UIKATNZEJZTSBA-UHFFFAOYSA-N 493.025 3.641 0 50 JHAA CC[C@]1(C2CCN(C(=O)c3ccc(C)cc3C)CC2)NC(=O)N(CCc2scnc2C)C1=O 11996449 VLWKGRXEGBAYFA-RUZDIDTESA-N 468.623 3.864 0 50 JHAA Cc1ncc2c(c1CNS(=O)(=O)Cc1ccccc1)CCN(C(=O)CCc1cccs1)C2 12247225 VBCCSRWZMYJSJW-UHFFFAOYSA-N 469.632 3.589 0 50 JHAA COCC(=O)Nc1cc(C(=O)N(CC2CC2)C[C@@H]2CCCO2)c2c(c1)ncn2Cc1ccc(F)cc1 14983843 OXOCXRGUFQTFQZ-QFIPXVFZSA-N 494.567 3.840 0 50 JHAA COc1cc(C)c(CN2CCc3nnc([C@@H](C)NC(=O)CCc4ccccc4)n3CC2)cc1C 14993808 NVAWACSKFIXXLM-OAQYLSRUSA-N 461.610 3.772 0 50 JHAA Cc1nc([C@@H](C)NC(=O)c2c(CCc3ccccc3)n(CCN(C)C)c(C)cc2=O)cs1 14997702 ZFNJXNBSURCXTC-GOSISDBHSA-N 452.624 3.759 0 50 JHAA Cc1ccc(S(=O)(=O)Nc2ccccc2C(=O)N2CCN(c3ccccc3F)CC2)cc1 16487825 QOACWSLWHKABCB-UHFFFAOYSA-N 453.539 3.897 0 50 JHAA CCOC(=O)c1ccc(-n2nnnc2[C@@H](c2ccc(Cl)cc2Cl)N2CCOCC2)cc1 19831261 WPHALTHRMHWJMY-LJQANCHMSA-N 462.337 3.567 0 50 JHAA O=C(Nc1ccc(N2CCC(NC[C@H](c3ccncc3)N3CCOCC3)CC2)cc1)C1CCCC1 20137456 CFVXGJVBASQAFN-HHHXNRCGSA-N 477.653 3.842 0 50 JHAA COc1ccccc1N1CCN(C(=O)c2cc3n(n2)C[C@H](c2ccc(Cl)cc2)OC3)CC1 169759584 FUCPQZRRSQAYAJ-HSZRJFAPSA-N 452.942 3.779 0 50 JHAA CS(=O)(=O)c1cccc(S(=O)(=O)NC(=O)c2ccccc2-c2ccc(C(F)(F)F)cc2)c1 917441391 FKRSMWYWLBEROL-UHFFFAOYSA-N 483.489 3.895 0 50 JHAA COc1ccc2cc1Oc1cccc(c1)CO[C@H]1CCN(C(=O)c3ccccn3)C[C@H]1NC(=O)CC2 1616071331 QZSSYWZWGQXWIZ-RPWUZVMVSA-N 487.556 3.745 0 50 JHAA Cc1csc(CN2CCN(C(=O)Nc3cccc(-c4noc([C@@H]5CCCO5)n4)c3)CC2)n1 1875257004 DMYFCSWDDZRXBD-SFHVURJKSA-N 454.556 3.703 0 50 JHAA CC(F)(F)c1ccc(Cn2cc([C@@H]3CCCN(C(=O)C45CCC(C(=O)O)(CC4)CC5)C3)nn2)nc1 1875324642 GYYJACAGZGTKRM-XSHKEIFESA-N 487.551 3.964 0 50 JHAA CC(C)(C)c1cc(CN(CCC(=O)O)Cc2cc(Br)c3c(c2)OCCO3)[nH]n1 2325851830 LDSIFJGHBMKHCL-UHFFFAOYSA-N 452.349 3.718 0 50 JHAA CCOc1ccccc1NC(=O)CN(c1cc(OC)ccc1OC)S(=O)(=O)c1ccccc1 662088 GFPCAFLPDMONJN-UHFFFAOYSA-N 470.547 3.937 0 50 JHAA CCOC(=O)c1c(NC(=O)c2ccc(C)c(S(=O)(=O)N3CCCC3)c2)sc(C)c1C 1058187 VUCBUVGXQRZKLN-UHFFFAOYSA-N 450.582 3.887 0 50 JHAA COC(=O)c1cc(OC)c(OC)cc1NC(=O)COc1cc(C)c(Br)cc1C 1064509 ZMCHCFORYIDIJF-UHFFFAOYSA-N 452.301 3.887 0 50 JHAA COc1ccc(Cl)cc1/C=C1/SC(=O)N(CC(=O)N2CCN(c3ccccc3)CC2)C1=O 1163004 ZWJDLSOYDPKPSM-XSFVSMFZSA-N 471.966 3.734 0 50 JHAA COc1ccc(C(=O)N[C@@H](NC(=S)Nc2ccccc2C(=O)O)C(Cl)(Cl)Cl)cc1 1232181 BBFGPWOBTZXGPO-INIZCTEOSA-N 476.769 3.806 0 50 JHAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(Cl)cc3)c(=O)n2[C@@H]1c1ccccc1F 2229962 HBZSXWIASHIIHG-JKALPCAWSA-N 456.926 3.591 0 50 JHAA CSCC[C@@H](NC(=O)/C(=C\c1ccc(Br)cc1)NC(=O)c1ccccc1)C(=O)O 8826647 QUXDOVGIIXOQKV-CLEQQJOVSA-N 477.380 3.543 0 50 JHAA CC(C)[C@H](NC(=O)[C@@H]1CCOC1)c1nnc2n1CCN(Cc1cccc(Oc3ccccc3)c1)CC2 11841210 MVKKOXPIMYCRPU-GJZUVCINSA-N 489.620 3.979 0 50 JHAA COc1cccc([C@H]2CCCN2C(=O)Cn2cc(NC(=O)CSc3ccccc3)cn2)c1 11842133 SEJXYQFAPFMFDR-JOCHJYFZSA-N 450.564 3.986 0 50 JHAA CN(Cc1n[nH]c2c1CCCC2)C(=O)C[C@]1(c2cccc(C(F)(F)F)c2)CC(=O)N(C2CC2)C1=O 12150834 ONJHGBFZSOMZHK-XMMPIXPASA-N 488.510 3.515 0 50 JHAA Cc1ccccc1[C@]1(CC(=O)N2CCC(C(=O)N3CCCCC3)CC2)CC(=O)N(C2CCCC2)C1=O 12165332 GWSHFFPBUVEGLT-LJAQVGFWSA-N 493.648 3.576 0 50 JHAA CC(C)NC(=O)c1cn(C2CCCC2)cc(C(=O)NCc2ccc(OC(F)(F)F)cc2)c1=O 12330757 XFVWZWCHEMEYCY-UHFFFAOYSA-N 465.472 3.930 0 50 JHAA COc1cccc(CO[C@H]2CN(Cc3ccc4nsnc4c3)CC(=O)N(Cc3ccccn3)C2)c1 14741124 IAOZGMPPDKHAHD-QHCPKHFHSA-N 489.601 3.525 0 50 JHAA O=C(NCc1ccccn1)c1nn(CCc2ccccc2)c2c1CN(C(=O)c1ccsc1)CC2 14741452 MSAJBMYZPQOZIF-UHFFFAOYSA-N 471.586 3.711 0 50 JHAA COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](Cc1ccccc1)NC(=O)OCc1ccccc1 19892202 RLSKNEUEELKZBP-FTJBHMTQSA-N 499.567 3.906 0 50 JHAA CCOC(=O)C1CCN(c2nc(-c3cc(C)cs3)ccc2C(=O)NCc2ccon2)CC1 20598731 QOBYAXHAIHCQLG-UHFFFAOYSA-N 454.552 3.816 0 50 JHAA CN(C[C@@H]1CCCN2CCCC[C@H]12)C(=O)CN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@H]12 253412203 QERPGEQSBGGWBZ-RQADYFSKSA-N 472.589 3.524 0 50 JHAA biogenic COc1ccc(-c2oc3c(=O)cc(C)oc3c2CC(=O)N[C@@H]2CCc3ccccc3NC2=O)cc1 824692057 ACCBZZYJJXVDEL-OAQYLSRUSA-N 472.497 3.982 0 50 JHAA biogenic Cc1cc(NC(=O)C2CC2)sc1C(=O)O[C@H](C)C(=O)N[C@H](C)c1ccc2c(c1)OCCO2 2325727450 ZQFMUKAGWQHTMR-ZIAGYGMSSA-N 458.536 3.599 0 50 JHAA Cn1cc(N(C(=O)c2ccccc2)[C@@H](C(=O)Nc2ccc3c(c2)OCCO3)c2ccccn2)cn1 2325826795 MYFGWZRBXIAULX-XMMPIXPASA-N 469.501 3.613 0 50 JHAA O=C(N[C@@H](c1ccccc1)c1ccc(Br)cc1F)[C@H]1Nc2ccccc2S(=O)(=O)N1 2325876968 GDTPSJQYZLYKNH-PMACEKPBSA-N 490.354 3.524 0 50 JHAA COc1ccc(OC)c(NC2=C(Cl)C(=O)N(c3ccc(I)cc3)C2=O)c1 719424 YJULEJZPKUOVRT-UHFFFAOYSA-N 484.677 3.744 0 50 JHAA COc1cc(NS(=O)(=O)c2ccc(NC(=O)c3cc(Cl)cc(Cl)c3)cc2)nc(OC)n1 953394 GAXHCRNGTADFSO-UHFFFAOYSA-N 483.333 3.854 0 50 JHAA Cn1c(=O)c2c(nc(Oc3ccccc3Cl)n2Cc2cccc(C(F)(F)F)c2)n(C)c1=O 1119292 UJFDKNMRLLFERK-UHFFFAOYSA-N 464.831 3.947 0 50 JHAA CN(C)S(=O)(=O)c1cc(C(=O)Nc2ccc(N3CCCC3=O)cc2)c(Cl)cc1Cl 1425752 MWONAFNQPCEDIV-UHFFFAOYSA-N 456.351 3.623 0 50 JHAA COc1ccc(CN(C[C@@H]2CCCO2)C(=O)Cc2csc(C)n2)cc1OCC1(C)COC1 11997218 IAUFCCFTJFSUHU-FQEVSTJZSA-N 460.596 3.626 0 50 JHAA CC(C)[C@H]1O[C@H](c2cccc(NS(=O)(=O)c3ccc4c(c3)NC(=O)CO4)c2)OCC1(C)C 12401271 OOTVYPLDXJDINT-FGZHOGPDSA-N 460.552 3.915 0 50 JHAA Cn1c(=O)c2c(-c3ccc(Br)cc3)n3c(c2n(C)c1=O)[C@@H](c1cccs1)OCC3 12427979 RCGFEFQEBBEBDT-LJQANCHMSA-N 472.364 3.649 0 50 JHAA O=C1CN(C(=O)CCc2ccccn2)C[C@H](OCc2cccc(F)c2)CN1CCc1ccccc1 14754027 ALOPUMWXXLRWIN-AREMUKBSSA-N 475.564 3.652 0 50 JHAA CC[C@H](NC(=O)[C@H]1CCCN(c2nc(C)c3ccc(S(C)(=O)=O)cc3n2)C1)c1cccs1 14957590 HEZBIDKDORFTAX-LPHOPBHVSA-N 472.636 3.887 0 50 JHAA COC(=O)c1c(S(=O)(=O)N2CCCCCC2)sc2c1CCN(C(=O)c1ccc(F)cc1F)C2 14983751 UVMPGNQXOBRSGG-UHFFFAOYSA-N 498.573 3.576 0 50 JHAA COC(=O)CC[C@H]1CN(Cc2cc(OC)ccc2OC)CC[C@H]1N1CCN(c2ccccc2F)CC1 20362964 DZZAHLIILBWCGT-SQJMNOBHSA-N 499.627 3.809 0 50 JHAA O=C(O)c1cccc(I)c1-c1c(I)cccc1C(=O)O 43214938 DBLYRRRBLARJMU-UHFFFAOYSA-N 494.022 3.959 0 50 JHAA O=C(c1ccc(F)cc1)N1CCC([C@@]2(Cc3ccc(F)cc3)NC(=O)N(C[C@@H]3CCCO3)C2=O)CC1 299761546 VFSGSFGBVXGNPC-WNCULLNHSA-N 497.542 3.529 0 50 JHAA O=C(c1cccc(S(=O)(=O)NCc2ccc3c(c2)OCO3)c1)N1CC2C[C@H]3CC1C[C@@H](C2)C3 744069631 SZMVRSUGLQIFSG-FUUYNRHESA-N 468.575 3.545 0 50 JHAA COc1cccc(OC)c1C(=O)N1CCCOc2cccc(c2)CC[C@@H]2CCCCN2C(=O)C1 1857705163 VQSBQYNYGZSJCF-NRFANRHFSA-N 466.578 3.942 0 50 JHAA CC(C)c1cc(NC(=O)N2CCN(C(=O)c3ccc(C(F)(F)F)cc3)CC2)n(-c2ncccn2)n1 1875327619 BUHGQYJMYGRDFC-UHFFFAOYSA-N 487.486 3.794 0 50 JHAA Cc1cc(CNC(=O)N2CCC[C@H](CNC(=O)Nc3cccc(F)c3)C2)cc(N2CCCC2)n1 1875342334 LMHSCGAZDYPTJS-LJQANCHMSA-N 468.577 3.873 0 50 JHAA O=C(NC[C@@H](O)COc1ccc2c(c1)OCO2)Nc1nc2c(s1)C[C@H](c1ccccc1)CC2 2325824726 NWEOKHDNSAXJKI-IAGOWNOFSA-N 467.547 3.706 0 50 JHAA CC1(C)Cc2c(cnn2-c2ccccc2Cl)CN(CC2=Nc3ccccc3S(=O)(=O)N2)C1 2325852500 INVBLFKXZBMNTQ-UHFFFAOYSA-N 469.998 3.932 0 50 JHAA CC1=C(C(=O)OCc2ccccc2)[C@]2(C(=O)Nc3ccccc32)C(C(=O)OCc2ccccc2)=C(N)O1 850168 LQBKGGNTVOJZMO-LJAQVGFWSA-N 496.519 3.838 0 50 JHAA CCOC(=O)c1ccccc1NC(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(F)cc1 1057333 BHBLLUWJZVSDBM-UHFFFAOYSA-N 456.495 3.836 0 50 JHAA Cc1ccc(C(=O)Nc2ccccc2C(=O)NCc2ccco2)cc1S(=O)(=O)N1CCCCC1 4196747 OBZURGGDVSLKAS-UHFFFAOYSA-N 481.574 3.945 0 50 JHAA aggregator O=C(Nc1cccc(N2CCNC2=O)c1)[C@@H]1CC12CCN(C(=O)c1ccccc1Cl)CC2 11840679 HKNJIPRNTGHRQF-IBGZPJMESA-N 452.942 3.751 0 50 JHAA COc1ccc(CN(C[C@H]2CCCO2)C(=O)c2ccc(NC(C)=O)cc2)cc1OCC1(C)COC1 12035022 NLLVCWJMOLEIPC-HSZRJFAPSA-N 482.577 3.890 0 50 JHAA COc1ccc(C(=O)Nc2nc3c(s2)C(=O)C[C@H](C(=O)NCc2cccc(F)c2F)C3)cc1 12098773 OCPHZMZMWKQMCK-CQSZACIVSA-N 471.485 3.744 0 50 JHAA O=C(c1ccc(N2CCC(NCC3(c4ccccc4)CCOCC3)CC2)cc1)N1CCC[C@H](O)C1 12161350 MFKSHFMQKYGJFH-MHZLTWQESA-N 477.649 3.590 0 50 JHAA CC(C)/C=C/C(=O)N1CCC([C@@]2(c3cccnc3)NC(=O)N(Cc3ccc(F)cc3)C2=O)CC1 12211602 GGECKEGAGJGSQW-CLVJJCCZSA-N 464.541 3.619 0 50 JHAA COC(=O)c1c(S(=O)(=O)Nc2ccc(F)cc2)sc2c1CCN(C(=O)c1cccc(C)c1)C2 12330760 LSSBOQHOZLRAIT-UHFFFAOYSA-N 488.562 3.982 0 50 JHAA CC1=C(C(=O)Nc2ccccc2C)[C@H](c2ccccc2)n2c(s/c(=C/c3ccoc3)c2=O)=N1 13882378 DODIAFIRAUEHOC-YJADQXIJSA-N 455.539 3.775 0 50 JHAA CC(C)Cn1nc(C(=O)NCc2cccnc2)c2c1CCN(C(=O)c1c[nH]c3ccccc13)C2 14746983 URYNNKBGFJYYLT-UHFFFAOYSA-N 456.550 3.544 0 50 JHAA COC(=O)c1cc(CNC(=O)c2ccc3nccnc3c2)cc(NC(=O)Cc2ccsc2)c1 15068375 QBPQESFULQMHJO-UHFFFAOYSA-N 460.515 3.589 0 50 JHAA COC(=O)c1ccc(C)c(NC(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccc(OC)cc2)c1 16347395 MPYRNKVPQHLMFN-UHFFFAOYSA-N 486.521 3.763 0 50 JHAA Cc1c(NC(=O)c2ccccc2N(Cc2ccccc2)S(C)(=O)=O)c(=O)n(-c2ccccc2)n1C 22064629 KRSSLRPHPHXLKD-UHFFFAOYSA-N 490.585 3.703 0 50 JHAA COc1ccc(N2C(=O)C[C@H](N3CCN(C(c4ccccc4)c4ccccc4)CC3)C2=O)cc1 22972830 AHPDPILTIXDCEF-VWLOTQADSA-N 455.558 3.734 0 50 JHAA CCCCNc1ncc(C(=O)NCc2ccc(-n3ccnc3)cc2)c(N[C@H]2CC[C@H](O)CC2)n1 252586120 NPVXOWLPOFYACO-XUTJKUGGSA-N 463.586 3.520 0 50 JHAA COC(=O)C[C@H](c1ccc(C(=O)O)cc1)c1c(O)cc(C)n(CCc2c[nH]c3ccccc23)c1=O 253405274 IESUSGBESYALDT-OAQYLSRUSA-N 474.513 3.980 0 50 JHAA biogenic C[C@H](CCC(=O)O)[C@@H]1CC[C@@H]2[C@@H]3[C@H](C[C@H](OC=O)[C@]12C)[C@]1(C)CC[C@@H](O)C[C@@H]1C[C@H]3OC=O 257355861 DAKGJCRYZHTYJF-YEMHYXQESA-N 464.599 3.810 0 50 JHAA CNC(=O)[C@H]1CN(C(=O)c2cc(-c3ccc4c(c3)OCCO4)nc3ccccc23)c2ccccc2O1 728222363 VLSBVZZHMNADRC-AREMUKBSSA-N 481.508 3.827 0 50 JHAA CC(C)CCN1C(=O)CCCN(Cc2ccccc2)CCCNC(=O)c2nn(C)c3c2C[C@H]1CC3 1857740482 PJSHCLZDRHXMRJ-HSZRJFAPSA-N 479.669 3.568 0 50 JHAA CN(C)S(=O)(=O)C[C@H](NC(=O)c1ccc(-c2ccc(OC(F)(F)F)cc2)s1)C(F)(F)F 1875309090 QVRVZYFTXCDRPO-AWEZNQCLSA-N 490.447 3.866 0 50 JHAA CCOc1ccccc1Oc1ccccc1C(=O)N1CCc2c(cccc2S(=O)(=O)NC)C1 1875331049 MTOLPZLTKAPVRP-UHFFFAOYSA-N 466.559 3.984 0 50 JHAA Cc1cc(NC(=O)C2CC2)sc1C(=O)O[C@@H](C)C(=O)N[C@H](C)c1ccc2c(c1)OCCO2 2325727448 ZQFMUKAGWQHTMR-KGLIPLIRSA-N 458.536 3.599 0 50 JHAA COc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)c(Cl)c1Cl 665486 AZBNFKYZDMLOCL-UHFFFAOYSA-N 479.407 3.977 0 50 JHAA Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)COc3ccc(Br)cc3)cc2)n1 2696276 QDXIJBHACRKRLH-UHFFFAOYSA-N 491.367 3.674 0 50 JHAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(C)c(OC)c3)c(=O)n2[C@@H]1c1ccc(Cl)cc1 2992403 MEUYLRAPIABKGY-VLOXRPPESA-N 482.989 3.769 0 50 JHAA O=C(CN1C(=O)c2ccccc2C1=O)Nc1nc2n(n1)[C@H](c1ccc(F)cc1)C[C@H](c1ccccc1)N2 3017718 UOBWISJYFUMQMG-YADHBBJMSA-N 496.502 3.798 0 50 JHAA COc1ccc(S(=O)(=O)NCc2ccccc2)cc1N(C)S(=O)(=O)c1ccc(Cl)cc1 9909402 PSYGUJUBNVEVKI-UHFFFAOYSA-N 480.995 3.652 0 50 JHAA CC[C@@]1(C2CCN(C(=O)c3ccc4ccccc4n3)CC2)NC(=O)N(CCc2scnc2C)C1=O 11784363 DLHMCOIHQHFZDR-SANMLTNESA-N 491.617 3.795 0 50 JHAA CC[C@]1(C2CCN(Cc3ccc(OC)c(C)c3)CC2)NC(=O)N(Cc2ccc3c(c2)OCO3)C1=O 12191193 DYMFLIWAYQRZQY-HHHXNRCGSA-N 479.577 3.845 0 50 JHAA Cc1cccc(C(=O)N2CCC([C@@]3(c4cccnc4)NC(=O)N(CCc4cccs4)C3=O)CC2)c1 12454330 NGMJQUPZEGRATN-MHZLTWQESA-N 488.613 3.994 0 50 JHAA CC[C@H](C)CC(=O)N1CCC([C@@]2(c3ccccn3)NC(=O)N(CCc3cccs3)C2=O)CC1 12456831 QZEXQDCOUPOOMG-BVZFJXPGSA-N 468.623 3.808 0 50 JHAA CCNC(=O)C[C@@H]1C(=O)N(c2ccc(F)cc2)C(=S)N1CCN1CCC(Cc2ccccc2)CC1 13879926 KDHFOQDIKSDQMN-XMMPIXPASA-N 496.652 3.609 0 50 JHAA COc1cccc(CO[C@H]2CN(Cc3cnn(-c4ccccc4)c3)CC(=O)N(Cc3ccccn3)C2)c1 14750005 MGMLQERCYHCCEY-NDEPHWFRSA-N 497.599 3.706 0 50 JHAA CC[C@H]1CCCCN1C(=O)c1cn(Cc2cccc(OC)c2)cc(C(=O)NC2CCCC2)c1=O 14981484 QZJPTAZTCCASJC-NRFANRHFSA-N 465.594 3.982 0 50 JHAA COC(=O)c1c(OCCc2ccccc2F)cc(=O)n2c1CCN(Cc1cccs1)CC2 14991776 HJIALJBMMZIHRX-UHFFFAOYSA-N 456.539 3.515 0 50 JHAA O=C(NCc1ccccc1)c1cn(C2CC2)cc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)c1=O 15003737 BMGWRNJXHMPMAK-UHFFFAOYSA-N 490.991 3.729 0 50 JHAA COC(=O)c1ccc(Cl)c(NS(=O)(=O)c2ccc(OC)c(I)c2)c1 16425204 PSWGCULHGWSBFB-UHFFFAOYSA-N 481.695 3.541 0 50 JHAA COC(=O)C1=C(C)N=c2s/c(=C/c3ccccc3Cl)c(=O)n2[C@@H]1c1ccc(SC)cc1 16711730 WJMBHQNXQYCGLZ-VOMPUTFMSA-N 471.003 3.784 0 50 JHAA O=S(=O)(c1ccc(Br)cc1)c1nc(-c2ccccc2)oc1NCCN1CCOCC1 19958537 YCVWJPHPKWMCJS-UHFFFAOYSA-N 492.395 3.681 0 50 JHAA Cc1ccccc1-c1cccc(CN2CCc3nnc([C@@H](NS(C)(=O)=O)C(C)C)n3CC2)c1 20168577 IPFMQGHJRJCZLR-DEOSSOPVSA-N 467.639 3.558 0 50 JHAA O=C1[C@H]2[C@@H](c3ccc(F)cc3)N(c3ccccc3)O[C@H]2C(=O)N1c1ccc(N2CCOCC2)cc1 136550979 KYAWFPFVPGVLAR-ISJGIBHGSA-N 473.504 3.713 0 50 JHAA Cc1ccc([C@@H]2Cn3cnc(C(=O)N4CCC(C(=O)NCc5ccccc5F)CC4)c3CO2)cc1 169758919 CPXYYOITWBYDNQ-DEOSSOPVSA-N 476.552 3.771 0 50 JHAA CC(C)[C@H](NC(=O)N1c2ccccc2N=C(O)[C@H]1C(C)C)C(=O)N[C@H](Cc1ccccc1)C(=O)O 252346815 GTBYYVAKXYVRHX-BAGYTPMASA-N 480.565 3.666 0 50 JHAA CSc1ncccc1C(=O)NCc1nc(-c2cccc(NS(=O)(=O)C(C)C)c2)oc1C 299767247 QBBYEGOXCWZLES-UHFFFAOYSA-N 460.581 3.847 0 50 JHAA Cc1cc(=O)c(O)c(C2(CC(=O)NCc3nc4ccccc4[nH]3)CCN(Cc3ccccc3)CC2)o1 1776111736 NTTZKIBWJAGFTR-UHFFFAOYSA-N 486.572 3.770 0 50 JHAA O=C(NCC[C@H]1CN(c2ncnc3n[nH]cc23)c2ccccc21)Nc1ccc2c(c1)OCCCO2 1875288161 PNVDWQGKPOISOO-INIZCTEOSA-N 471.521 3.961 0 50 JHAA Cc1c(CCC(=O)N2CC(N(Cc3ccccc3)Cc3ccccc3)C2)c(O)nc2[nH]nc(O)c12 2325826303 XIHXHVLBMGKNMV-UHFFFAOYSA-N 471.561 3.523 0 50 JHAA CCOCCCn1c(-c2[nH]nc(Br)c2C)nnc1N(C)Cc1ccc(OC)c(O)c1 2325861894 BVDPQJJQXKMZLF-UHFFFAOYSA-N 479.379 3.516 0 50 JHAA CCOc1ccc(NC(=O)CN(c2cc(OC)ccc2OC)S(=O)(=O)c2ccccc2)cc1 824192 VYTDWYRJXDXXFH-UHFFFAOYSA-N 470.547 3.937 0 50 JHAA COc1ccccc1N1CCN(C(=O)CN(c2ccc(C)cc2C)S(=O)(=O)c2ccccc2)CC1 832124 KAWZJNLUPDRMLB-UHFFFAOYSA-N 493.629 3.856 0 50 JHAA CCOc1ccc(CCNC(=O)CSc2nnnn2-c2c(C)cccc2C)cc1OCC 1075069 ACTLKWCKFUOEGG-UHFFFAOYSA-N 455.584 3.528 0 50 JHAA COc1ccc(Cl)cc1NC(=O)COc1ccc(S(=O)(=O)NC2CCCCC2)cc1 1145434 RTXGQFMLRKUGKG-UHFFFAOYSA-N 452.960 3.977 0 50 JHAA CCOc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2C(=O)OC)c2ccc(F)cc2)cc1 3017564 YFLBGHFSQGDRCH-UHFFFAOYSA-N 486.521 3.845 0 50 JHAA Cc1ncc2c(c1CNS(=O)(=O)c1cccs1)CCN(C(=O)c1cccc(Cl)c1)C2 11839725 AKLLZHSGIBOWPF-UHFFFAOYSA-N 461.996 3.782 0 50 JHAA O=C(NCC1(c2ccccc2)CCCC1)[C@H]1CC12CCN(C(=O)c1cnn3cccnc13)CC2 11870007 PIBHVLAFMGYWFT-JOCHJYFZSA-N 457.578 3.600 0 50 JHAA Cc1ccc(OCCN(C)c2ncnc3sc(C(=O)N4CCCC[C@@H]4CO)c(C)c23)cc1 12032004 CFSLQUJBSFAXSB-GOSISDBHSA-N 454.596 3.810 0 50 JHAA O=C(NC[C@@H]1CCCO1)c1cc2cc(C3(O)CCN(Cc4ccccc4F)CC3)ccc2o1 12191314 GCQALUIUQPYWRH-NRFANRHFSA-N 452.526 3.964 0 50 JHAA COc1ccc(-c2ccnc(-n3ncc(C(=O)NCCc4ccncc4)c3C3CC3)n2)cc1F 12212667 BTVXGMYHKLYJHM-UHFFFAOYSA-N 458.497 3.722 0 50 JHAA CCOc1ccccc1N1CCN(C(=O)c2cn(C3CCCC3)cc(C(=O)N[C@@H](C)CC)c2=O)CC1 12247908 AJAIVGASNXCWQQ-FQEVSTJZSA-N 494.636 3.853 0 50 JHAA COc1ccc(CN2C(=O)N(C)C3(CCN(C[C@@H](C)Cc4ccc5c(c4)OCO5)CC3)C2=O)cc1 14541314 VQZVCFQCPJGNEQ-IBGZPJMESA-N 479.577 3.531 0 50 JHAA O=C(NC1CC1)[C@@H]1C[C@@H](Sc2ccccn2)CN1C1CCN(CCc2ccccc2)CC1 14983774 DNHADHVWLVSHLH-RPWUZVMVSA-N 450.652 3.602 0 50 JHAA CC[C@H](C)CC(=O)N1CCc2c(sc(S(=O)(=O)Nc3ccc(F)cc3)c2C(=O)OC)C1 14988988 KRKFIHQDKFLRAV-ZDUSSCGKSA-N 468.572 3.796 0 50 JHAA COC(=O)c1ccc(CN2CC[C@H]3[C@H](CCCN3C(=O)[C@H]3CCCN(c4ccccn4)C3)C2)cc1 19144471 NQKNGNQCIPGDAF-DSITVLBTSA-N 476.621 3.598 0 50 JHAA CC(=O)c1ccc(N2C(=O)[C@H]3[C@@H](C2=O)[C@H](C(=O)c2ccc(F)cc2)N2N=Cc4ccccc4[C@@H]32)cc1 248376997 FGWNJHUEYKTYOZ-FQUZAXHOSA-N 481.483 3.790 0 50 JHAA CN1CC(S(=O)(=O)c2ccccc2)=C[C@H](S(=O)(=O)c2ccccc2)[C@H]1c1ccccc1 252426842 OBEIGWGIISAECN-BJKOFHAPSA-N 453.585 3.873 0 50 JHAA C[C@H](CNC(=O)Cc1ccc(F)cc1)Oc1ccc(CN2CCN(Cc3cccnc3)CC2)cc1 299792736 FUASKLDGEFWTFF-JOCHJYFZSA-N 476.596 3.665 0 50 JHAA O=C(c1cc(=O)n(-c2ccccc2)[nH]1)N1CCCOc2cccc(c2)CC[C@H]2CCCCN2CC1 1857707409 REVBABZZBCTPIV-HSZRJFAPSA-N 474.605 3.878 0 50 JHAA C[C@H]1CCc2c(sc(NC(=O)CCCCCN3C(=O)c4ccccc4C3=O)c2C(N)=O)C1 1771572 HTABEQZMAWUXRD-AWEZNQCLSA-N 453.564 3.767 0 50 JHAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3c(F)cccc3Cl)c(=O)n2[C@H]1c1ccccc1OC 2259479 DUZGTTRWEACXPV-JCAJYURWSA-N 486.952 3.599 0 50 JHAA CS(=O)(=O)N1CCC[C@H](c2nnc(Nc3ccn(Cc4c(Cl)cccc4Cl)n3)s2)C1 2731528 LLDVWRRTKMFZMM-LBPRGKRZSA-N 487.438 3.972 0 50 JHAA COc1ccc([C@H]2C[C@H](C(F)(F)F)n3ncc(C(=O)NCc4c(C)nn(C)c4C)c3N2)cc1OC 2755695 SINHAJZXCOMROU-YLJYHZDGSA-N 492.502 3.841 0 50 JHAA CCOC(=O)c1c(NC(=O)CSc2nc(=O)cc(N)n2-c2cccc(C)c2)sc2c1CCCC2 2785293 CIDSNPURKJPQHV-UHFFFAOYSA-N 498.630 3.971 0 50 JHAA CC1=C(C(=O)Nc2ccccc2C)[C@@H](c2ccc(C)o2)n2c(s/c(=C/c3ccoc3)c2=O)=N1 8455115 SVYNFKRJJYUPTO-FNUHDPNESA-N 459.527 3.677 0 50 JHAA CCOC(=O)c1ccc(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(OC)c(Cl)c3)C2)cc1 9974689 HPZHCHIBIQWCRT-MRXNPFEDSA-N 480.970 3.565 0 50 JHAA CCNC(=O)c1cn(C2CCCC2)cc(C(=O)NC[C@H](c2ccccc2)N2CCCCC2)c1=O 11869211 VERQQAJWPVDIEA-XMMPIXPASA-N 464.610 3.670 0 50 JHAA COCCO[C@H]1[C@H](NC(=O)C(C)C)c2ccccc2C12CCN(C(=O)c1cccc(N(C)C)c1)CC2 12054474 UJUYHEMABJWHIN-FTJBHMTQSA-N 493.648 3.785 0 50 JHAA CCCc1c(C(=O)NC[C@@H]2CCCN3CCCC[C@H]23)c(=O)cc(C)n1Cc1ccc2c(c1)OCO2 12244828 MDIAXNQFHBPQAV-FCHUYYIVSA-N 479.621 3.881 0 50 JHAA O=C(Nc1ccccc1C(=O)N1CCOCC1)c1ccc(CN2CCc3ccccc3C2)cc1 13479821 DFUYPIJGFLCHND-UHFFFAOYSA-N 455.558 3.970 0 50 JHAA COc1ccc(OC)c(C(=O)NCc2nnc(SC[C@H]3CCCO3)n2Cc2ccccc2)c1 14954360 ZFYLJQGNMKJOTE-LJQANCHMSA-N 468.579 3.545 0 50 JHAA COc1cccc(CNC(=O)c2cn(C[C@H]3CCCO3)cc(C(=O)NC3CCCCCCC3)c2=O)c1 14991438 HRCFAWNBEBKGOE-HSZRJFAPSA-N 495.620 3.809 0 50 JHAA COCCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc4ccccc34)c(=O)n2[C@H]1c1cccs1 16805446 VHBYNBRIFUEHBA-QFVBLGFASA-N 490.606 3.640 0 50 JHAA COc1cc(=O)n2c(c1C(=O)N1CCCC1)CCN(Cc1ccc(-c3ccccc3)cc1)CC2 19745506 NHJPVRBFPNTNEG-UHFFFAOYSA-N 457.574 3.818 0 50 JHAA CCOC(=O)c1c(NC(=O)CN2CCN(Cc3ccccc3)CC2)sc2c1CC[C@H](C)C2 19792849 JAYBRSSNANUUNH-SFHVURJKSA-N 455.624 3.806 0 50 JHAA COc1ccc(OC)c(-c2cc(Cl)c3c(c2)C[C@@H](CNC(=O)c2cc4ncccn4n2)O3)c1 20256585 CGCPXJCNHNQSGE-KRWDZBQOSA-N 464.909 3.800 0 50 JHAA O=C1[C@@H]2[C@@H]3CCCN3[C@]3(C(=O)Nc4ccc(Cl)cc43)[C@H]2C(=O)N1c1cccc2ccccc12 229894546 RWSWEWMKANHCQA-BOCITWAFSA-N 457.917 3.924 0 50 JHAA CSc1ccccc1C(=O)NCc1c(C)ncc2c1CCN(C(=O)Cc1csc(C)n1)C2 299785121 JSCAFIBKTBNKLB-UHFFFAOYSA-N 466.632 3.934 0 50 JHAA Cc1ccc(NS(=O)(=O)c2ccsc2C(=O)NC2CCN(C(=O)c3ccccc3O)CC2)cc1 436910369 NMKSKWKKMVIZAS-UHFFFAOYSA-N 499.614 3.598 0 50 JHAA C[C@]1(c2ccc3ccccc3c2)NC(=O)N(CC(=O)N2CCN(c3nc4ccccc4s3)CC2)C1=O 915659413 HEWPIGQSFDYCPL-HHHXNRCGSA-N 499.596 3.565 0 50 JHAA C[C@H](c1ccccc1)N1C[C@@H](C(=O)NS(=O)(=O)c2ccc(Br)cc2Cl)CC1=O 2325819424 DNJGZONRPLCXKD-OCCSQVGLSA-N 485.787 3.517 0 50 JHAA COc1cccc([C@@H](CNC(=O)c2ccnc3[nH]c(O)nc23)c2c[nH]c3ccccc23)c1OC 2325878691 YOAMNMXNGJIYFO-GOSISDBHSA-N 457.490 3.724 0 50 JHAA COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)Nc3ccc(OC)c(OC)c3)cc2)cc1 1111258 IVKKWGCMMUXWEA-UHFFFAOYSA-N 456.520 3.790 0 50 JHAA Nn1c(COc2ccccc2)nnc1SCC(=O)Nc1ccc(Br)c(Cl)c1 1114997 WTKOJMSZHWRTSA-UHFFFAOYSA-N 468.764 3.718 0 50 JHAA COc1ccc(C)cc1S(=O)(=O)N(C)CC(=O)Nc1ccc(OCc2ccccc2)cc1 1116781 MXPUCSBYIFREKA-UHFFFAOYSA-N 454.548 3.842 0 50 JHAA CS(=O)(=O)N(CC(=O)Nc1ccccc1C(=O)NCc1ccco1)c1cc(Cl)cc(Cl)c1 2648371 ZLTIEOLZGZDKRJ-UHFFFAOYSA-N 496.372 3.921 0 50 JHAA CCN(CC)S(=O)(=O)c1ccc(OC)c(NC(=O)c2ccccc2SCCOC)c1 9892542 JFAGVIHHFMBOLT-UHFFFAOYSA-N 452.598 3.717 0 50 JHAA CC[C@]1(C2CCN(C(=O)/C=C/c3ccc(F)cc3)CC2)NC(=O)N(CCc2scnc2C)C1=O 11788581 SPPRXCVPLHBECJ-UPXASZCJSA-N 484.597 3.786 0 50 JHAA Cc1nn(C)cc1CN1CCC([C@@]2(Cc3ccccc3Cl)NC(=O)N(CC3CC3)C2=O)CC1 12041961 KSCARKROODWMSZ-RUZDIDTESA-N 470.017 3.537 0 50 JHAA O=C1NCCCC[C@@H]1N(Cc1ccc(OCc2ccccn2)cc1)S(=O)(=O)c1cccc(F)c1 12135555 XCDMPMRQAHERPN-DEOSSOPVSA-N 483.565 3.659 0 50 JHAA CCCN1CCC(N2CCC3(CC2)C(=O)N(C2Cc4ccccc4C2)C(=O)N3CC(C)C)CC1 14531646 SAXOFDPCSIXFKF-UHFFFAOYSA-N 466.670 3.783 0 50 JHAA CCn1nc(C(=O)NCc2ccc(OC)cc2)c2c1CCN(Cc1cn(C)c3ccccc13)C2 14740583 VBDKRAUHNRODAA-UHFFFAOYSA-N 457.578 3.892 0 50 JHAA CC(C)CN1C[C@@H](OCc2cccc(F)c2)CN(Cc2ccc(Sc3nncn3C)o2)CC1=O 14742167 LFVHHLUBIVPCLI-NRFANRHFSA-N 487.601 3.584 0 50 JHAA COc1ccc(CCn2nc(C(=O)NC3CC3)c3c2CCN(Cc2cccc(OC)c2)C3)cc1 14753210 LIGXFYACLFPSOX-UHFFFAOYSA-N 460.578 3.594 0 50 JHAA CC[C@H](C)n1cc(C(=O)NCc2cc(OC)cc(OC)c2)c(=O)c(C(=O)N2CCCCCC2)c1 14993504 ISWOYMRWZYCEMU-SFHVURJKSA-N 469.582 3.783 0 50 JHAA COCCn1cc(C(=O)NC2CCCCCCC2)c(=O)c(C(=O)N[C@@H](C)c2ccc(F)cc2)c1 15006088 XPIMLTSZDTYCQB-SFHVURJKSA-N 471.573 3.968 0 50 JHAA CCOC(=O)C1=C(C)N=c2s/c(=C/C3=Cc4ccccc4O[C@H]3C)c(=O)n2[C@H]1c1ccccc1 19912616 APINEEKRTLUYPC-HPIUCDOKSA-N 472.566 3.615 0 50 JHAA Cc1ccccc1-c1cccc(CN2CCc3nnc([C@H](NS(C)(=O)=O)C(C)C)n3CC2)c1 20168573 IPFMQGHJRJCZLR-XMMPIXPASA-N 467.639 3.558 0 50 JHAA CC[C@@H](C)n1cc(C(=O)N2CCCCCC2)c(=O)c(C(=O)N2CCN(Cc3cccs3)CC2)c1 20212503 PCQLWLIAJKKTCO-HXUWFJFHSA-N 484.666 3.855 0 50 JHAA Cc1cc(=O)c(C2=Nc3c(C(=O)Nc4ccccc4)cnn3[C@H](c3ccc(O)cc3)C2)c(O)o1 252537560 LOJJOKUWKKQPED-FQEVSTJZSA-N 456.458 3.922 0 50 JHAA COc1ccc2cc1Oc1cc(ccc1O)CCC(=O)N[C@@H]1CN(C(=O)c3cc(C4CC4)no3)C[C@@H]21 1875240031 FJQHXVCGUXGDSU-AZUAARDMSA-N 489.528 3.729 0 50 JHAA COc1ccc([C@@H](CN=c2[nH]nc(-c3ccco3)cc2C(F)(F)F)N2CCOCC2)cc1OC 1875258405 DAGFVWZRDBVVTF-GOSISDBHSA-N 478.471 3.680 0 50 JHAA CCCN(CCC)CCCNC(=O)c1cc2ccccc2n1Cc1cn(CCCCC(=O)O)nn1 1875355437 KLXLGDTXIZHDTJ-UHFFFAOYSA-N 482.629 3.778 0 50 JHAA O=C(NCc1ccccc1CN1CC[C@@H](O)C1)Nc1cccc(C(=O)Nc2ccc(Cl)cn2)c1 2325850417 XXACSNMMGUCHQQ-JOCHJYFZSA-N 479.968 3.876 0 50 JHAA COC(=O)c1nc(N2CCN(c3ncnc4ccc(Br)cc34)CC2)c2sccc2n1 2325863861 ZMDLUYAKARGVAI-UHFFFAOYSA-N 485.367 3.510 0 50 JHAA O=C(c1nn2c(c1Br)N[C@@H](c1cccs1)C[C@@H]2C(F)(F)F)N1CCOCC1 865759 GXDVBXMVYLQNCI-MWLCHTKSSA-N 465.295 3.840 0 50 JHAA COc1ccc2c(c1)c(=O)c(C(=O)c1ccc(F)cc1)cn2CC(=O)Nc1ccc2c(c1)OCCO2 2688486 FKUMGPNVEMFJTC-UHFFFAOYSA-N 488.471 3.790 0 50 JHAA CCCCN1C(=O)S/C(=C\c2cc(OC)c(OCC(=O)OC)cc2Br)C1=O 2812800 KOXQFMRRDZYOAC-NVNXTCNLSA-N 458.330 3.846 0 50 JHAA C[C@@H]1C[C@@H](C)CN(CCCNC(=O)CN2C(=O)c3cccnc3Oc3ccc(Cl)cc32)C1 9151503 LWZLKMKMIQPJML-IAGOWNOFSA-N 456.974 3.972 0 50 JHAA COC(=O)c1c(NC(C)=O)c2cc(N[C@H]3CCSC3)cnc2n1CCc1ccc(OC)cc1 14742192 RVCFTYDCRLDZRP-KRWDZBQOSA-N 468.579 3.950 0 50 JHAA COC(=O)c1c(OC[C@@H]2CCCN(C)C2)cc(=O)n2c1CCN(Cc1cccc3ccccc13)CC2 14996038 QKXNFPBLJMKONS-OAQYLSRUSA-N 489.616 3.567 0 50 JHAA O=c1[nH]c(=O)n(Cc2ccccc2)c2c1C(C(F)(F)F)(C(F)(F)F)N=C(Cc1ccccc1)N2 19848561 LJKOQXWRMQXRJT-UHFFFAOYSA-N 482.384 3.972 0 50 JHAA COC(=O)c1cc(C2CC2)nc2c1c(=O)n(Cc1cccc(Cl)c1)c(=O)n2-c1ccccc1 20220708 MMIJBVALVQIJQQ-UHFFFAOYSA-N 461.905 3.913 0 50 JHAA O=S(=O)(c1ccc(NC(=S)NCc2ccc(Cl)c(Cl)c2)cc1)N1CCOCC1 20478603 CDYCNPZPYHPMLM-UHFFFAOYSA-N 460.408 3.501 0 50 JHAA O=C(NCc1ccccc1Cl)C1CCN(C(=O)c2ncn3c2CO[C@H](c2ccccc2)C3)CC1 169758704 DBDKVQYCYDFZBR-QHCPKHFHSA-N 478.980 3.977 0 50 JHAA C[C@H]1Oc2ccc(NC(=O)c3cccc(S(=O)(=O)N4c5ccccc5C[C@H]4C)c3)cc2NC1=O 229542679 KZRURJBMULPYNK-HZPDHXFCSA-N 477.542 3.798 0 50 JHAA O=C(Nc1ccc(Br)cc1)C1CCC(N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@H]45)[C@H]3C2=O)CC1 239231186 VBUGPBVEQPTLFX-QTOLMLJGSA-N 469.379 4.000 0 50 JHAA O=C(c1ccc(F)cc1)N1CCC([C@]2(Cc3ccc(F)cc3)NC(=O)N(C[C@H]3CCCO3)C2=O)CC1 299761545 VFSGSFGBVXGNPC-KCWPFWIISA-N 497.542 3.529 0 50 JHAA CN1CCCN(S(=O)(=O)c2cccc(NC(=O)N[C@@H]3CC[C@@H](c4ccc(F)cc4)C3)c2)CC1 1875327564 ZNYUFYHOUBKBCY-DENIHFKCSA-N 474.602 3.610 0 50 JHAA O=C(Nc1nc2ccccc2s1)[C@@H]1CCCN1C(=O)CCc1nnc(-c2ccsc2)o1 2325723478 GNVMSFOQKSJTGP-HNNXBMFYSA-N 453.549 3.970 0 50 JHAA COc1cc(C(=O)N[C@@H](C)C(=O)Nc2ncc(-c3ccc(C)cc3)s2)cc(OC)c1OC 2325853985 JYIMOYQFYJNALB-AWEZNQCLSA-N 455.536 3.901 0 50 JHAA CSc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2C(N)=O)c2ccc(C)cc2)cc1 1127964 DQOXSACLMZXQAX-UHFFFAOYSA-N 469.588 3.650 0 50 JHAA COC(=O)C1=C(C)NC(=O)N[C@@H]1c1cc(Br)c(OCc2ccccc2)c(OC)c1 1160524 SSIFZNYEKVUOQD-GOSISDBHSA-N 461.312 3.838 0 50 JHAA O=C(c1nn2c(c1Br)N[C@H](c1ccccc1)C[C@H]2C(F)(F)F)N1CCOCC1 1214859 QRWGMXFAQDFDSY-STQMWFEESA-N 459.266 3.778 0 50 JHAA Cc1ccc(Nc2cccc(OC(=O)c3cccc(S(=O)(=O)N4CCOCC4)c3)c2)cc1 1234537 JPXFMRLSMLQADL-UHFFFAOYSA-N 452.532 3.979 0 50 JHAA COC(=O)C1=C(C)N=c2s/c(=C/c3ccc(F)cc3)c(=O)n2[C@@H]1c1ccc(C(C)C)cc1 9335110 GJMQAVSZQVAFNE-WVWKGNOCSA-N 450.535 3.671 0 50 JHAA O=C(NCC1(c2ccccc2)CCCC1)[C@@H]1CC12CCN(C(=O)c1cnc3ccccn3c1=O)CC2 12282143 CTXJFUVQYQNWGC-QHCPKHFHSA-N 484.600 3.565 0 50 JHAA C[C@@H](CC(C)(C)O)Nc1cc(C(=O)NCc2cccnc2)cc(S(=O)(=O)Nc2ccccc2)c1 14539091 YSTRDMFTXGSIEV-SFHVURJKSA-N 482.606 3.774 0 50 JHAA COc1cccc(CO[C@H]2CN(Cc3ccccn3)C(=O)CN(C(=O)c3csc(C(C)C)n3)C2)c1 14543379 KZIJNYMCOXZOEU-QFIPXVFZSA-N 494.617 3.740 0 50 JHAA CCCNc1cnc2c(c1)c(NC(=O)[C@H]1CCOC1)c(C(=O)OC)n2CCc1ccccc1 14744135 VVKDWXRLJBSASJ-SFHVURJKSA-N 450.539 3.863 0 50 JHAA CSc1nccc(-c2cc(F)cc3c2O[C@@H](CNC(=O)CCc2ccc4c(c2)OCO4)C3)n1 14963126 BFCAKSUUPWCOSJ-QGZVFWFLSA-N 467.522 3.786 0 50 JHAA COc1cccc(C(=O)N[C@H](C)c2nnc3n2CCN(Cc2c(OC)ccc4ccccc24)CC3)c1 14992704 OTJZSLSGMHGMLF-LJQANCHMSA-N 485.588 3.998 0 50 JHAA COCCOC(=O)C1=C(C)NC(C)=C(C(=O)OCCOC)C1c1ccc(OCc2ccccc2)cc1 19883963 YWMXUYYOTYWWSF-UHFFFAOYSA-N 495.572 3.880 0 50 JHAA CCCCCn1cnc2cccc3nc4c(c1c23)Cn1c-4cc2c(c1=O)COC(=O)[C@]2(O)CC 34324635 NPAAFPODGAKMTC-SANMLTNESA-N 458.518 3.620 0 50 JHAA in-vivo COC(=O)[C@H](Cc1ccccc1)NC1CCN(c2ccc(CC(=O)NCc3ccccc3)cc2)CC1 55100008 VZFVIGVRYYNRLH-NDEPHWFRSA-N 485.628 3.888 0 50 JHAA COc1ccc(-c2nn3c(nc2=O)-c2ccccc2N2C(=O)c4c(ccc(OC)c4OC)[C@@H]23)cc1 170621854 SGHOVODTMXCBLY-VWLOTQADSA-N 468.469 3.519 0 50 JHAA CN(CC(=O)N1N=C2/C(=C\c3ccccc3)CCC[C@@H]2[C@@H]1c1ccccc1)[C@@H]1CCS(=O)(=O)C1 229696343 OHIWJTHDIWJJIJ-VKCLMUMBSA-N 477.630 3.929 0 50 JHAA CCOC(=O)c1ccc(N2C(=O)[C@H]3[C@@H](c4ccc(OC)cc4)N(c4ccccc4)O[C@H]3C2=O)cc1 229967704 BVKWTDPJMPEXCZ-RBZQAINGSA-N 472.497 3.923 0 50 JHAA O=C1[C@@H]2[C@H](C(=O)N1c1ccc(F)cc1)[C@H]1C[C@@H]2[C@H]2[C@H]1Sc1[nH]c(=O)sc1[C@H]2c1ccc(O)cc1 240122497 WAIVVPIJQYNADL-LXKXAPTBSA-N 494.569 3.959 0 50 JHAA O=S(=O)(c1ccccc1)n1c(I)cc2c(Cl)nc(Cl)nc21 242723150 YEJJZEVUTAQROE-UHFFFAOYSA-N 454.076 3.580 0 50 JHAA CCOc1ccc(-c2cn(C[C@@H](F)C3CCN(C(=O)c4cc(Br)n[nH]4)CC3)nn2)cc1 1875337673 CKUFASVWDWQZOG-QGZVFWFLSA-N 491.365 3.720 0 50 JHAA CCOC(=O)c1nn(-c2ccc(Br)cc2)c(=O)c2c(N)sc(Br)c12 639920 OWNSECUCJYHQGR-UHFFFAOYSA-N 473.146 3.731 0 50 JHAA CCc1cccc(C)c1NC(=O)CN(c1ccc(I)cc1)S(C)(=O)=O 1119627 OKPCIFVDTRKPMV-UHFFFAOYSA-N 472.348 3.567 0 50 JHAA O=C(COc1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1)Nc1ccc2c(c1)OCO2 2877553 VOIBXNMIUTYZPX-UHFFFAOYSA-N 466.515 3.574 0 50 JHAA COc1ccccc1NC(=O)CSc1nc2nccnc2c(=O)n1CCc1c[nH]c2ccccc12 8588227 DTCCLVAGSQTHLN-UHFFFAOYSA-N 486.557 3.650 0 50 JHAA Cc1nn(C)cc1CN(C)C(=O)C[C@@]1(c2ccc(-c3ccccc3)cc2)CC(=O)N(C2CC2)C1=O 12203744 BHOZOQIKFMCFIW-NDEPHWFRSA-N 470.573 3.603 0 50 JHAA Cc1n[nH]c(C)c1CCNC1CCN(c2ccc(NS(=O)(=O)c3ccccc3)cc2)CC1 12246649 YTVUUTBAXUJLGM-UHFFFAOYSA-N 453.612 3.628 0 50 JHAA CC(=O)N[C@@H](C(=O)NC[C@H]1Cc2cc(-c3cccc(OC(F)(F)F)c3)ccc2O1)C(C)C 14987058 ICTSYGMVNVTPHL-TZIWHRDSSA-N 450.457 3.833 0 50 JHAA CCOc1ccc(-c2nc3s/c(=C/c4cc(Br)ccc4OC)c(=O)n3n2)cc1 16730553 IPIDUNDWWUMCTE-GZTJUZNOSA-N 458.337 3.536 0 50 JHAA O=C1[C@@H]2[C@H](Cc3ccccc3)N[C@]3(C(=O)Nc4ccccc43)[C@H]2C(=O)N1c1cccc(C(F)(F)F)c1 245246815 OVVDUZGLCBHRFU-BOCITWAFSA-N 491.469 3.873 0 50 JHAA Cc1cc(O[C@@H]2C[C@@H](CN=c3cc(C)c(Br)c[nH]3)N(C)C2)ncc1Br 328597192 FOCWKZKMUBVSHV-UONOGXRCSA-N 470.209 3.604 0 50 JHAA Cc1nn(-c2ccccc2)cc1CNC(=O)NCC[C@H]1CN(c2ncnc3n[nH]cc23)c2ccccc21 1875287876 DUTJRTNUBUKTHL-IBGZPJMESA-N 493.575 3.972 0 50 JHAA CCOc1ccc(N2C(=O)c3ccc(C(=O)OCC(=O)c4cccc(OC)c4)cc3C2=O)cc1 1153887 BUCUYQNXTUJMQY-UHFFFAOYSA-N 459.454 3.934 0 50 JHAA Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(C(N)=O)cc2)c2ccccc2Cl)cc1 2979784 FCKYVYDAQMVWDW-UHFFFAOYSA-N 457.939 3.581 0 50 JHAA Cc1ccc(N2C(=O)CS[C@@]23C(=O)N(CC(=O)NCCc2ccccc2)c2ccccc23)cc1 8595116 GVISXXSBBHZYMD-MHZLTWQESA-N 471.582 3.633 0 50 JHAA COCC(=O)Nc1cc(C(=O)N[C@@H](C)Cc2ccccn2)c2c(c1)ncn2Cc1ccc(F)cc1 11783628 UMDWECKZYPQVEH-KRWDZBQOSA-N 475.524 3.565 0 50 JHAA CCc1ccc(CN2CCC([C@]3(Cc4cccc(OC)c4)NC(=O)N(CCOC)C3=O)CC2)cc1 11909652 WNKKNFPXJILISO-NDEPHWFRSA-N 479.621 3.649 0 50 JHAA CCN(Cc1ccncc1)C(=O)C[C@@]1(c2cccc(C(F)(F)F)c2)CC(=O)N(C2CC2)C1=O 12134550 WDKKGSZCTMRIDQ-QHCPKHFHSA-N 459.468 3.698 0 50 JHAA COc1cc(CC(=O)N2CCC(n3c(C(C)C)nc4cccnc43)CC2)cc(OC)c1OC 12156271 ZOHVUAXVDKTVQF-UHFFFAOYSA-N 452.555 3.987 0 50 JHAA COCCCN1C(=O)N(Cc2ccccn2)C(=O)C12CCN(Cc1cc3ccccc3o1)CC2 14539949 IOKVZMPMSXWMJS-UHFFFAOYSA-N 462.550 3.663 0 50 JHAA C[C@@H](C(=O)N1CCC([C@@]2(CCc3ccccc3)NC(=O)N(CCN(C)C)C2=O)CC1)c1ccccc1 14971723 DSBIXAPRVXOUNI-KPURRNSFSA-N 490.648 3.514 0 50 JHAA COc1cccc(C[C@H](C2CCN(C(=O)Cn3nc(C)cc3C)CC2)N(C)C(=O)c2cccnc2)c1 15072964 ZYFYACHOVCVHPC-AREMUKBSSA-N 489.620 3.526 0 50 JHAA COc1cccc(/C=c2/sc3n(c2=O)[C@H](c2cccs2)C(C(=O)OCC(C)C)=C(C)N=3)c1OC 16700391 DXIUXLLBKJKFIU-PRWBYUBPSA-N 498.626 3.513 0 50 JHAA COC(=O)c1c(NC(=S)N2CCN(Cc3c(C)nn(C)c3C)CC2)sc2c1CC[C@@H](C)C2 20294218 BWLIODPAFBFNOE-CQSZACIVSA-N 475.684 3.524 0 50 JHAA COc1cc(C(=O)N2CCC(Cc3nc(-c4ccc(F)cc4)no3)CC2)cc(OC)c1OC 169754706 HPPLEMYRPUTQLF-UHFFFAOYSA-N 455.486 3.996 0 50 JHAA C[C@H](OC(=O)CN1C(=O)[C@H]2[C@@H]3C[C@H](C[C@H]3c3ccccc3)[C@H]2C1=O)C(=O)c1ccc(Cl)cc1 239310146 IFVDNUREXQREPB-NAKKZVQYSA-N 465.933 3.879 0 50 JHAA Cc1cc(C)c(C(=O)NCc2nc(O)cc(CNC(=O)[C@H](C)c3ccc(Cl)cc3)n2)c(C)n1 1875346439 DMBXCQQPRTZVDW-OAHLLOKOSA-N 467.957 3.506 0 50 JHAA COc1ccc(O[C@@H](C)CNC(=O)c2ccc(-n3cc(-c4cc(OC)ccc4C)nn3)cn2)cc1 1875356443 KKUQNSVNUZQJHT-SFHVURJKSA-N 473.533 3.852 0 50 JHAA COc1ccc2cc(C(=O)N3CCN(C(=O)c4cnc(S)n4C)C[C@H]3c3ccccc3)n(C)c2c1 2325876914 FAMCVSZFBOCZDH-QHCPKHFHSA-N 489.601 3.549 0 50 JHAA CCCCCOc1ccc(/C=c2/sc3nc(-c4ccccc4OC(C)=O)nn3c2=O)cc1OC 2228005 MTPKLVFOLNMLAO-PXLXIMEGSA-N 479.558 3.869 0 50 JHAA CN(C[C@@H](CC(=O)Nc1nncs1)c1ccccc1)S(=O)(=O)c1ccc(Br)cc1 3627421 APVAMKZILYQDTF-OAHLLOKOSA-N 495.424 3.734 0 50 JHAA COc1cc(C[C@]2(CCC(=O)N3CCN(c4ccc(C)cc4C)CC3)CCC(=O)N2)ccc1F 11788311 OESRWFNLJKSAOB-HHHXNRCGSA-N 467.585 3.771 0 50 JHAA CC[C@H](C)C(=O)N1CCc2c(sc(S(=O)(=O)Nc3ccc(Cl)cc3)c2C(=O)OC)C1 11997040 ANFISWQVAXXARO-LBPRGKRZSA-N 471.000 3.920 0 50 JHAA O=C(c1cccc(N2CCCC2=O)c1)N1CC[C@H]2[C@H](CCC(=O)N2CCc2cccc(F)c2)C1 12283542 AQUMUCAGQPPPMS-QPPBQGQZSA-N 463.553 3.648 0 50 JHAA COc1ccc(NC(=O)[C@H]2CC23CCN(C(=O)C2(N4CCOCC4)CCCCC2)CC3)cc1Cl 19741593 RPHWMSOIJHPRSY-HXUWFJFHSA-N 490.044 3.951 0 50 JHAA CC(C)c1c(C(=O)NCC2(N3CCOCC3)CCCCC2)cnn1-c1nccc(-c2ccco2)n1 299789433 WXQKXQXMJANYFK-UHFFFAOYSA-N 478.597 3.811 0 50 JHAA C[C@@]1(c2ccc3ccccc3c2)NC(=O)N(CC(=O)Nc2cccc(NC(=O)c3ccncc3)c2)C1=O 914734837 BBYHGDXRKLOXKF-NDEPHWFRSA-N 493.523 3.893 0 50 JHAA O=C(c1ccccc1-n1cnnc1)N1CCCOc2cccc(c2)CC[C@@H]2CCCCN2C(=O)C1 1857706520 JQOJNGPARIDSDA-QFIPXVFZSA-N 473.577 3.506 0 50 JHAA Cc1noc([C@H](CO)NC(=O)c2cccc(NC(=O)Nc3ccc(Cl)c(Cl)c3)c2)n1 1875327497 ZPAKYCVJLYZUAP-INIZCTEOSA-N 450.282 3.792 0 50 JHAA CN(C)c1c(F)cc(-c2nc([C@H]3CCS(=O)(=O)C3)n(C[C@H]3CCCC3(F)F)n2)cc1F 1875348367 OOAORPHFDWGPGM-GXTWGEPZSA-N 460.497 3.627 0 50 JHAA CC1CCN(S(=O)(=O)c2ccc(NC(=O)COc3ccc(Br)cc3)cc2)CC1 674360 HRZAKKIXQWJIME-UHFFFAOYSA-N 467.385 3.887 0 50 JHAA Cc1c(NC(=O)c2ccccc2N(C)S(=O)(=O)c2ccccc2)c(=O)n(-c2ccccc2)n1C 682149 JRZLBGFVOBOZHU-UHFFFAOYSA-N 476.558 3.562 0 50 JHAA Cn1nc(-c2nnc(S)n2-c2cnn(Cc3ccccc3)c2)c(Br)c1C(F)(F)F 2809603 FVXBNNXZXIGXNI-UHFFFAOYSA-N 484.305 3.983 0 50 JHAA CCOC(=O)c1c(NC(=S)N2CCN(C(=O)[C@H]3CCCO3)CC2)sc2c1CCCCCC2 2857785 RPWQERMTFJJTDG-QGZVFWFLSA-N 479.668 3.604 0 50 JHAA COCc1c(C(=O)NCc2cccc(C)n2)cnn1-c1ncc2c(n1)-c1ccccc1CCC2 12165082 VPQAYTNWIJIVHX-UHFFFAOYSA-N 454.534 3.598 0 50 JHAA COc1cccc(-c2nc(Cn3c(=O)c4cccnc4n(-c4ccccc4)c3=O)c(C)o2)c1OC 12372655 CSJMVMWOADITJT-UHFFFAOYSA-N 470.485 3.576 0 50 JHAA CCNC(=O)c1nn(CC2CC2)c2c1CN(C(=O)c1cc(-c3cccnc3)nc3ccccc13)CC2 14743958 WZKQFDUXBYAAJW-UHFFFAOYSA-N 480.572 3.852 0 50 JHAA CCN1C(=O)N(CCCc2cccnc2)C(=O)C12CCN([C@H](C)Cc1ccc(OC)c(OC)c1)CC2 14755166 WBTAHJXDRXNJRI-OAQYLSRUSA-N 494.636 3.781 0 50 JHAA COC(=O)c1c(S(=O)(=O)NC2CCCC2)sc2c1CCN(C(=O)CCCc1ccccc1)C2 14993256 GTLDVWNOEQTDON-UHFFFAOYSA-N 490.647 3.663 0 50 JHAA Cc1ccc(-c2ccnc(-n3ncc(C(=O)N4CCN([C@H]5CCc6ccccc6C5)CC4)c3C)n2)o1 15007805 GSKGRUSNUHBMSO-QHCPKHFHSA-N 482.588 3.854 0 50 JHAA CCN1C(=O)C[C@@](CC(=O)N2CCN(C)C[C@@H]2c2ccccc2)(c2cccc(C(F)(F)F)c2)C1=O 20362839 SWJWVEUEKWIXDY-PXDATVDWSA-N 487.522 3.627 0 50 JHAA Nc1ncnc2nc(-c3ccc(N4CCOCC4)nc3)cc(-c3cccc(Br)c3)c12 21288919 RQCXKDWOCUJWQZ-UHFFFAOYSA-N 463.339 3.935 0 50 JHAA in-vitro CC1CCC(NC(=O)C2CCN(C(=O)c3ncn4c3CO[C@@H](c3ccccc3)C4)CC2)CC1 169758669 GYUHZYWVOWVUBJ-PSGUAHCZSA-N 450.583 3.702 0 50 JHAA Cc1c(NC(=O)CCN2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@@H]45)[C@H]3C2=O)ccc(Br)c1Cl 239403138 RNIYEEJXEJHSBB-OIXHTRDQSA-N 463.759 3.793 0 50 JHAA CSc1ccccc1C(=O)NCc1c(C)ncc2c1CCN(C(=O)c1cn3ccccc3n1)C2 299760814 PCHVVMMQJGXLJM-UHFFFAOYSA-N 471.586 3.888 0 50 JHAA COc1ccccc1N1CCN(c2nc(CNC(=O)CCc3ccco3)nc3ccccc23)CC1 299780414 AFIZVHJANDKABN-UHFFFAOYSA-N 471.561 3.807 0 50 JHAA O=C(C[C@]1(c2ccccc2)CC(=O)N(Cc2cccs2)C1=O)N1CCC(Oc2cccnc2)CC1 299787266 VZXLQIQEWCOULI-HHHXNRCGSA-N 489.597 3.800 0 50 JHAA O=C(Nc1cc(S(=O)(=O)Nc2cccc(Cl)c2)ccc1O)c1cc2c(cc1O)OCO2 436679261 FXKSSJAMJYPGOM-UHFFFAOYSA-N 462.867 3.533 0 50 JHAA CC[C@H]1NC(=O)N(c2cccc(NC(=O)NCc3cccc(OCc4ccccn4)c3)c2)C1=O 1476669446 QTBJDPALBMQDHD-JOCHJYFZSA-N 459.506 3.817 0 50 JHAA Cc1ccc(N2CCNC2=O)cc1NC(=O)NCC[C@@H]1CN(c2ncnc3n[nH]cc23)c2ccccc21 1875288283 VQQHFMLCILGPSW-QGZVFWFLSA-N 497.563 3.638 0 50 JHAA CCCNC(=O)CCC(=O)N[C@H]1CN(C(=O)/C=C(\C)c2cccs2)CCc2ccccc21 2325826231 VEBBCWLRUYXPKA-LAYTVVDLSA-N 453.608 3.700 0 50 JHAA C[C@@H](C(=O)Nc1sc2c(c1C(=O)NCc1ccco1)CCCC2)N1C(=O)c2ccccc2C1=O 728082 CEXOUSIZEMHHKJ-AWEZNQCLSA-N 477.542 3.773 0 50 JHAA aggregator CCOC(=O)c1ccccc1NC(=O)CN(c1cc(C(F)(F)F)ccc1Cl)S(C)(=O)=O 1150399 JDABKQBDBQKSBX-UHFFFAOYSA-N 478.876 3.940 0 50 JHAA CC1=C(C(=O)OCCOc2ccccc2)[C@@H](c2cccc(I)c2)NC(=O)N1 4066292 WGOSHEZYIZDWAH-GOSISDBHSA-N 478.286 3.541 0 50 JHAA CCOC(=O)COc1c(Cl)cc(/C=C2/NC(=O)N(Cc3ccccc3F)C2=O)cc1OCC 9846148 SJZZXDUPYQAQDP-VCHYOVAHSA-N 476.888 3.913 0 50 JHAA Cc1ccccc1C[C@H](C1CCN(C(=O)[C@@H]2CC(=O)c3ccccc32)CC1)N(C)C(=O)Cn1cccn1 11782946 QNKZGKDWXMZQTJ-KAYWLYCHSA-N 498.627 3.870 0 50 JHAA Cc1cccc2cc(CN(CCN(C)C)C(=O)[C@@H]3Cc4ccccc4CN3C)c(N(C)C)nc12 11868202 YCVFYGKFFUDKJR-VWLOTQADSA-N 459.638 3.556 0 50 JHAA CC(C)CN1C(=O)N[C@@](Cc2cccc(F)c2)(C2CCN(Cc3ccc4c(c3)OCCO4)CC2)C1=O 12037703 QWAFTACPVFOZSG-NDEPHWFRSA-N 495.595 3.998 0 50 JHAA O=C(Nc1nc2c(s1)C(=O)C[C@H](C(=O)NCC1(c3ccccc3)CCOCC1)C2)c1ccco1 12449929 GHRPSYJHTARRDS-MRXNPFEDSA-N 479.558 3.598 0 50 JHAA COC(=O)c1ccc(CNCC[C@@H]2CCC(=O)N2C[C@H](c2cccnc2)N2CCCCC2)cc1 12452676 UTYVVLLHSHTOPV-LOSJGSFVSA-N 464.610 3.566 0 50 JHAA COc1cc(C(=O)NCc2nnc(SCc3ccncc3)n2CC(C)C)cc(OC)c1OC 12457162 HICGWCDZLAFLSG-UHFFFAOYSA-N 471.583 3.577 0 50 JHAA CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(Br)cc3)c(=O)n2[C@@H]1c1cccs1 17296828 SCYGLDFCQHSRMJ-QIPHDZALSA-N 489.416 3.622 0 50 JHAA O=C(Nc1nc2c(s1)C(=O)C[C@@H](C(=O)N1CCN(Cc3ccccc3)CC1)C2)c1cccs1 20167993 QRQXXERYXZKDIL-KRWDZBQOSA-N 480.615 3.546 0 50 JHAA CC(C)(C)OC(=O)N1CC[C@@H](NC(=O)c2cn(-c3ccc(Br)cc3)cn2)[C@@H](F)C1 1875310816 DFINZCBLPNLHGG-JKSUJKDBSA-N 467.339 3.712 0 50 JHAA O=C1CC[C@@H](N2Cc3cc(NC(=O)Nc4cccc(-c5ccccc5)c4)ccc3C2=O)C(=O)N1 2325901744 WDZKSECRAVECNC-JOCHJYFZSA-N 454.486 3.759 0 50 JHAA COc1ccc(N(CC(=O)Nc2ccc(C)cc2)S(=O)(=O)c2ccc(NC(C)=O)cc2)cc1 821518 MFYUGAHCCMJBGW-UHFFFAOYSA-N 467.547 3.796 0 50 JHAA Cc1nn(C)cc1CN(C)C(=O)c1cc2nc3c(c(C(F)(F)F)n2n1)CCc1ccccc1-3 998736 BDDPPPXCCFZHEG-UHFFFAOYSA-N 454.456 3.828 0 50 JHAA CCOc1cc(C(=S)N2CCOCC2)ccc1OS(=O)(=O)c1ccc(Br)cc1 2813404 UPDRKRTUKJBDCA-UHFFFAOYSA-N 486.409 3.623 0 50 JHAA Cc1ccc(S(=O)(=O)N2C(=O)CC[C@H]2C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1 2853971 JLILGKXDMIVDGY-INIZCTEOSA-N 460.861 3.986 0 50 JHAA COc1ccccc1C(=O)NCc1nnc(SCC(=O)Nc2ccccc2C(C)C)n1C 9263810 PNYFFEWXIUDVOM-UHFFFAOYSA-N 453.568 3.608 0 50 JHAA CS(=O)(=O)Nc1ccc(C2=NN(S(=O)(=O)c3ccccc3)[C@H](c3ccccc3F)C2)cc1 9392342 QCFJIIMVCVMUEC-QFIPXVFZSA-N 473.551 3.737 0 50 JHAA O=C1N[C@H](C(=O)N2CCC3(CC2)C[C@H]3C(=O)NCCC(c2ccccc2)c2ccccc2)CS1 12052607 JSDLTLBJYOJJAO-GOTSBHOMSA-N 477.630 3.779 0 50 JHAA CC[C@@]1(C2CCN(Cc3ccc(NC(C)=O)s3)CC2)NC(=O)N(CCc2ccc(OC)cc2)C1=O 12199276 KETIEPYTHLYGJA-SANMLTNESA-N 498.649 3.870 0 50 JHAA O=C(CCC(=O)N1CC(=O)N(C2CCCCC2)C[C@H](OCc2cccnc2)C1)c1ccc(F)cc1 14539904 QUKANSLASQOHJI-XMMPIXPASA-N 481.568 3.773 0 50 JHAA CCO[C@H]1[C@H](NC(=O)c2cccnc2)c2ccccc2C12CCN(C(=O)c1cnn(C(C)C)c1)CC2 14878999 GJZHJALTVHPWOV-RPBOFIJWSA-N 487.604 3.923 0 50 JHAA Cc1[nH]c2c(C(=O)N3CCC4(CC3)C[C@H]4C(=O)N3CCN(c4ccccn4)CC3)cccc2c1C 14962133 PDKCDEJNFUJFPN-QHCPKHFHSA-N 471.605 3.771 0 50 JHAA CCOC(=O)C1=C(C)N=c2s/c(=C/C3=Cc4ccccc4O[C@H]3C)c(=O)n2[C@@H]1c1cccs1 19800511 YVZUYYSKVSOXTH-GFWTXXROSA-N 478.595 3.676 0 50 JHAA CCc1ccc(CN2CCc3c(C(=O)OC)c(OCCCc4ccccc4)cc(=O)n3CC2)o1 20786091 WTNBXJZUDAGFAH-UHFFFAOYSA-N 464.562 3.860 0 50 JHAA COc1ccc([C@H]2C[C@H](C(F)(F)F)n3nc(C(=O)N4CCN(C)CC4)c(Cl)c3N2)cc1 33837970 MASVSXSVDFFGEY-HUUCEWRRSA-N 457.884 3.593 0 50 JHAA O=C1C[C@H](N2CCC(O)(c3ccc(Br)cc3)CC2)C(=O)N1c1ccc(Cl)cc1 96243622 MTTYCBNKKGILGD-SFHVURJKSA-N 463.759 3.718 0 50 JHAA COc1cc(NC(=O)[C@H]2[C@H]3C=C[C@@]4(CN(c5ccc(C(C)C)cc5)C(=O)[C@H]24)O3)cc(OC)c1OC 252346808 DQRQPRCSBVSCTF-POOOFZJFSA-N 478.545 3.761 0 50 JHAA CC(C)(CNC(=O)C(=O)Nc1ccc(Cl)cc1)Cn1cc(COc2cc(F)cc(F)c2)nn1 1875320355 PWWIITGHJFFYKO-UHFFFAOYSA-N 477.899 3.570 0 50 JHAA C[C@@H](c1ccccc1)[C@@H](NC(=O)Nc1cnc(-c2ccc(Br)s2)nc1)C(N)=O 2325860872 XRPLAQQICXHZAX-MEDUHNTESA-N 460.357 3.747 0 50 JHAA CCc1ccccc1-n1cc(C(=O)N[C@H](CC(=O)O)c2ccc(OC)c(Br)c2)nn1 2325876920 FCVGWWVOESADQU-MRXNPFEDSA-N 473.327 3.547 0 50 JHAA CC(=O)c1cccc(NC(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccc3c(c2)OCCO3)c1 778662 KMRULDHFJZKYEU-UHFFFAOYSA-N 484.505 3.634 0 50 JHAA Cn1c(CC(=O)Nc2ccc(F)cc2)nnc1SCC(=O)Nc1cccc(C(F)(F)F)c1 2875959 HPLWDZCUJWJOOC-UHFFFAOYSA-N 467.448 3.885 0 50 JHAA CCC(=O)N1CCc2cc(S(=O)(=O)N[C@H](Cc3ccccc3)C(=O)Nc3ccc(C)cc3)ccc21 8596063 STKZSDYHHMFUCD-XMMPIXPASA-N 491.613 3.822 0 50 JHAA COCc1ccc(CN2CCC3(CC2)C[C@H]3C(=O)NCC2(c3ccccc3)CCOCC2)o1 11880252 ZWQTYYAGAPBIOQ-DEOSSOPVSA-N 452.595 3.893 0 50 JHAA COc1ccccc1CCn1cnc2sc3c(c2c1=O)CC[C@H](NCC(C)(C)CN(C)C)C3 12282940 ZBALKLYQOHQHJC-IBGZPJMESA-N 468.667 3.744 0 50 JHAA CC(C)(C)C(=O)CN1C(=O)[C@H](NC(=O)Nc2cccc(N)c2)N=C(c2ccccn2)c2ccccc21 13760939 ABJHMASUFPDZRW-DEOSSOPVSA-N 484.560 3.611 0 50 JHAA COc1cccc(CN2C(=O)N(CCC(C)C)C3(CCN(Cc4cnn(C)c4C)CC3)C2=O)c1 14746568 KPASXVBJSMZOFB-UHFFFAOYSA-N 467.614 3.582 0 50 JHAA COc1ccc(C2(C(=O)N3CCC([C@@]4(Cc5ccccc5)NC(=O)NC4=O)CC3)CCCC2)cc1 14882017 WNQCKGFCPSWPIQ-MUUNZHRXSA-N 475.589 3.567 0 50 JHAA COc1cccc(C[C@@H](C2CCN(C(=O)Cc3ccsc3)CC2)N(C)C(=O)c2ccn(C)n2)c1 14963218 OPLXILZOIIKSOY-DEOSSOPVSA-N 480.634 3.655 0 50 JHAA O=C(Cc1ccccc1)Nc1nc2c(s1)C(=O)C[C@@H](C(=O)NCc1cccc(-n3cccn3)c1)C2 14978373 PUMXSTFYGPYMRI-IBGZPJMESA-N 485.569 3.572 0 50 JHAA 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JHAA CCn1cc(/C=c2/sc3n(c2=O)[C@H](c2ccccc2)C(C(=O)Nc2ccccc2C)=C(C)N=3)c(C)n1 650139 JSZBRBUGGDINDZ-XSZPGNIMSA-N 497.624 3.707 0 50 JHAA O=C(Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)c1ccc(NS(=O)(=O)c2ccccc2)cc1 1060260 GHOIFJWGGVBJPC-UHFFFAOYSA-N 499.614 3.914 0 50 JHAA CCOc1ccccc1N(CC(=O)NCc1ccco1)S(=O)(=O)c1ccc(SC)cc1 2877334 NWAHVEXRADCVLC-UHFFFAOYSA-N 460.577 3.912 0 50 JHAA Cc1ccccc1C[C@@H](C1CCN(C(=O)[C@H]2CC(=O)c3ccccc32)CC1)N(C)C(=O)Cn1cccn1 11782947 QNKZGKDWXMZQTJ-SVBPBHIXSA-N 498.627 3.870 0 50 JHAA COc1cccc([C@@H]2CCCN2C(=O)Cn2cc(NC(=O)CSc3ccccc3)cn2)c1 11842132 SEJXYQFAPFMFDR-QFIPXVFZSA-N 450.564 3.986 0 50 JHAA O=C(Nc1cnn(-c2ccc(C(=O)N3CCC(OCc4cccnc4)CC3)cc2)c1)c1ccoc1 11912669 WCIFNKSKASXEJW-UHFFFAOYSA-N 471.517 3.934 0 50 JHAA COCCN(C)C(=O)c1sc2ncnc(NCC3(c4ccccc4)CCOCC3)c2c1C 12038584 YDHUODKIWKAGHN-UHFFFAOYSA-N 454.596 3.878 0 50 JHAA Cc1ccc(C(=O)NCc2c(C)ncc3c2CCN(C(=O)c2cc4ccccc4oc2=O)C3)s1 12246958 GHDINPQXERLHAG-UHFFFAOYSA-N 473.554 3.995 0 50 JHAA COc1ccc(CNC(=O)c2cn(C[C@@H]3CCCO3)cc(C(=O)NC3CCCCCCC3)c2=O)cc1 12455330 TYULCIWEGHIBQD-QHCPKHFHSA-N 495.620 3.809 0 50 JHAA O=C(Nc1ccc(Br)cc1)c1ccc2c(c1)C(=O)N(N1C(=O)c3ccccc3C1=O)C2=O 13894821 YCUDCPNOFGIYSJ-UHFFFAOYSA-N 490.269 3.509 0 50 JHAA O=C(CSc1ccccc1)N1CC(=O)N(Cc2ccccc2)C[C@H](OCc2ccccn2)C1 14541843 PPNNGBPWBPADHH-QHCPKHFHSA-N 461.587 3.630 0 50 JHAA COc1ccc(CN(C(=O)c2cc(Cl)c(OC)c(Cl)c2)[C@H]2CCS(=O)(=O)C2)cc1 16346008 HZYKYMKAARMWOA-HNNXBMFYSA-N 458.363 3.840 0 50 JHAA COc1ccc(/C=c2/sc3n(c2=O)[C@H](c2cccs2)C(C(=O)OCC(C)C)=C(C)N=3)cc1 16700423 DEZICDYZVWJQAX-PRWBYUBPSA-N 468.600 3.505 0 50 JHAA O=C(c1cnn2c(C(F)(F)F)cc(-c3ccco3)nc12)N1CCN(Cc2ccccc2)CC1 19774479 MOBPQCIDBCXJOS-UHFFFAOYSA-N 455.440 3.966 0 50 JHAA COC[C@@H](C)Nc1ncnc2sc(C(=O)N3CCN(C/C=C/c4ccccc4)CC3)c(C)c12 19799097 HPNGGIUNDZOUEW-RUJXFNLJSA-N 465.623 3.918 0 50 JHAA CCOc1ccc(-c2nc(Cn3c(=O)c4cccnc4n(-c4ccccc4OC)c3=O)c(C)o2)cc1 20177026 VSEQAQBEBNLUMI-UHFFFAOYSA-N 484.512 3.966 0 50 JHAA COC(=O)[C@H](NC(=O)[C@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)[C@H](C)O 239274818 ASEWXONIIXNJBD-OQBNGASHSA-N 732.875 3.608 0 50 JHAA COc1cc2c(cc1OC)[C@H](c1ccccc1OC)N([C@H]1CC(=O)N(c3ccccc3)C1=O)CC2 239432745 WHCFINJWYBPYFD-CUNXSJBXSA-N 472.541 3.992 0 50 JHAA COc1cc(C[C@]2(CCC(=O)N[C@@H](C)C34C[C@H]5C[C@@H](CC(O)(C5)C3)C4)CCC(=O)N2)ccc1F 243932497 BWDJMMLPOLLMFO-JDFSXTPRSA-N 472.601 3.642 0 50 JHAA O=C(c1cccc(-n2cc(Br)cn2)c1)N1CCCC[C@H]1c1nc(-c2ncccn2)no1 1875257000 XIZIDAXXGCUGHV-KRWDZBQOSA-N 480.326 3.842 0 50 JHAA C[C@@H]1[C@H](c2ccccc2)CCN1C(=O)C1[C@H]2[C@H]1[C@H]1C=C[C@H]2[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@H]21 1875329455 WXAPGRVSLCSZCP-ZKVPRUBNSA-N 466.581 3.870 0 50 JHAA Cc1c(C(=O)Nc2ccc3ncn(-c4cccc(N)c4)c(=O)c3c2)nnn1-c1ccc2ncccc2c1 2325871218 CDUMEVRUQZUFJR-UHFFFAOYSA-N 488.511 3.658 0 50 JHAA COC(=O)c1ccccc1N1C(=O)[C@@H]2C3c4ccccc4C(C(C)=O)(c4ccccc43)[C@@H]2C1=O 854651 HUOLNASTBIWFED-WUIRLBBUSA-N 451.478 3.613 0 50 JHAA Cc1nn(CCC(=O)Nn2c(C)nc3sc4c(c3c2=O)CC[C@H](C)C4)c(C)c1Br 2778656 WSTOIJZZMANDCB-JTQLQIEISA-N 478.416 3.627 0 50 JHAA Cc1ccn(Cc2nnc(SCC(=O)Nc3sc4c(c3C(=O)OC(C)C)CCCC4)o2)n1 2805500 OUNMCROIYZWHBK-UHFFFAOYSA-N 475.596 3.859 0 50 JHAA CCOC(=O)c1c(NC(=S)NCc2ccc(S(N)(=O)=O)cc2)sc2c1CCCCCC2 2858033 HXRULLUMWRWMLB-UHFFFAOYSA-N 481.665 3.718 0 50 JHAA O=C(N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)OCc1ccccc1 5706749 NRTMQKMHFPBQNP-RPBOFIJWSA-N 485.540 3.818 0 50 JHAA Cn1ccnc1[C@H]1CCCCN1C(=O)C[C@@]1(c2ccccc2)CC(=O)N(Cc2cccs2)C1=O 11789679 TUFOZQUJSMYAJZ-RLWLMLJZSA-N 476.602 3.822 0 50 JHAA CC(=O)Nc1cc(C(=O)N(C)CCc2c(C)n[nH]c2C)cc2ncn(Cc3ccc(F)cc3)c12 11791059 FVYHNXWKCCGSSM-UHFFFAOYSA-N 462.529 3.837 0 50 JHAA COCc1ccc(C(=O)NCc2nnc3n2CCN(Cc2ccc(-c4ccccc4)cc2)CC3)o1 11871191 SIBPYLMYQPCKRB-UHFFFAOYSA-N 471.561 3.673 0 50 JHAA CCC[C@]1(C2CCN(C(=O)c3sccc3Cl)CC2)NC(=O)N(C[C@H]2CCCO2)C1=O 12099963 OOTASTQLDXZUPT-QVKFZJNVSA-N 453.992 3.523 0 50 JHAA O=C(NCCC(c1ccccc1)c1ccccc1)[C@@H]1CC12CCN(C(=O)CCn1cncn1)CC2 12332166 RDFIJTSUMUAMPU-VWLOTQADSA-N 471.605 3.635 0 50 JHAA CC(C)N1C(=O)N(CCc2ccccc2)C2(CCN(Cc3nc4ccccc4n3C)CC2)C1=O 14530755 XRTQGXXTNCDTBI-UHFFFAOYSA-N 459.594 3.823 0 50 JHAA Cc1cc(C(=O)N2CCc3c(cc(-c4cccc(F)c4)c(=O)n3CCN3CCCCC3)C2)nc(C)n1 14531930 ASVMASVKTDTLRN-UHFFFAOYSA-N 489.595 3.746 0 50 JHAA O=C(c1nn(CCCc2ccccc2)c2c1CN(Cc1ccccc1)CC2)N1CCC(O)CC1 14538162 RYDXJMDEEWORAK-UHFFFAOYSA-N 458.606 3.671 0 50 JHAA COc1cccc(Cn2nc(C(=O)N3CCC[C@@H](O)C3)c3c2CCN(Cc2cc(C)cc(C)c2)C3)c1 14744289 XQTKBHJDRFJBLE-XMMPIXPASA-N 488.632 3.712 0 50 JHAA O=C([C@H]1C[C@@H]2C=C[C@H]1C2)N1CCC([C@]2(c3cccnc3)NC(=O)N(CCc3cccs3)C2=O)CC1 14983176 OMODKVQIHYHRME-IXWNYLJKSA-N 490.629 3.584 0 50 JHAA O=C(NCCN1CCOCC1)c1ccc(N2CCC(N3CCC[C@@H](c4ccccc4)CC3)CC2)cc1 14989915 NHKYHWXXGBQVEM-AREMUKBSSA-N 490.692 3.987 0 50 JHAA Cc1ccccc1-c1ccc(CN2C[C@@H](n3cnnn3)C[C@H]2C(=O)NCCc2ccccc2)cc1 14992374 YCCYHCGEELBDEV-BDYUSTAISA-N 466.589 3.823 0 50 JHAA Cc1cc(C)cc(C(=O)N2CCC([C@]3(Cc4ccc(F)cc4)NC(=O)N([C@H]4CCOC4)C3=O)CC2)c1 14992570 KKEMUSQRXVJNMU-CUBQBAPOSA-N 493.579 3.617 0 50 JHAA CCCN1CCC(N2C[C@@H](NCc3ccc(C(F)(F)F)cc3)C[C@H]2C(=O)NC(C)C)CC1 23362286 ICNKGIGUCKVERK-UNMCSNQZSA-N 454.581 3.637 0 50 JHAA COC(=O)c1c(S(=O)(=O)N2CCCCCCC2)sc2c1CCN(C(=O)[C@H]1C[C@H]3C=C[C@@H]1C3)C2 43641646 SEOPWDDBPBAJEJ-SCTDSRPQSA-N 492.663 3.586 0 50 JHAA COc1ccc([C@H]2Cn3cnc(C(=O)N4CCC(C(=O)Nc5ccc(C)cc5)CC4)c3CO2)cc1 169758762 ZJRKQJAGNBROGT-XMMPIXPASA-N 474.561 3.963 0 50 JHAA O=C1[C@@H]2[C@H](C(=O)N1c1ccccc1)[C@H]1C[C@@H]2[C@@H]2[C@H](c3ccc(O)cc3)c3sc(=O)[nH]c3S[C@H]12 238924278 ROBUBRPOHAZESY-DXXZMKCOSA-N 476.579 3.820 0 50 JHAA CC(C)(C)C(=O)[C@@H]1[C@@H]2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)[C@H]2[C@@H]2c3ccccc3C=CN12 245310100 HSCWGSTVJAMWGR-LUKWVAJMSA-N 458.514 3.588 0 50 JHAA CC[C@H]1Oc2cc([C@@H](C)NC(=O)c3cccc(-c4cnc5nc(O)n(C)c5c4)c3)ccc2NC1=O 475227025 ARGAWFYKPINHHI-SPLOXXLWSA-N 471.517 3.941 0 50 JHAA COc1ccc(NC(=O)[C@@H]2CCCN2C(=O)[C@@H](n2cc(CN3CCC(C)CC3)nn2)C(C)(C)C)cc1 1875362604 MLKFFMXIEQAFRV-BJKOFHAPSA-N 496.656 3.736 0 50 JHAA CS(=O)(=O)N1CCc2cc(C(=O)COc3cc(O)c4c(=O)cc(-c5ccccc5)oc4c3)ccc21 2084329450 GELKSCAVBYZYHL-UHFFFAOYSA-N 491.521 3.749 0 50 JHAA O=C(NCc1ccc(Oc2ccccc2)cc1)C(=O)Nc1ccc(CC(=O)N2CCCC2)cc1 2325703553 BDQQSBJOFPBKMZ-UHFFFAOYSA-N 457.530 3.899 0 50 JHAA COc1cc(C(=O)N[C@H](C)C(=O)Nc2nnc(-c3cc(C)cc(C)c3)s2)cc(OC)c1OC 2325854641 NZDCGNRHCLSTGG-CQSZACIVSA-N 470.551 3.605 0 50 JHAA O=C(N[C@@H](c1ccccc1)c1ccc(Br)cc1F)[C@@H]1Nc2ccccc2S(=O)(=O)N1 2325876970 GDTPSJQYZLYKNH-VQTJNVASSA-N 490.354 3.524 0 50 JHAA COC(=O)c1ccc(Cn2cnc3sc(C(=O)Nc4ccccc4OC)c(C)c3c2=O)cc1 955611 GUVNODUPBKVUDH-UHFFFAOYSA-N 463.515 3.862 0 50 JHAA CCOC(=O)c1ccccc1NC(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(OC)c(OC)c1 1147965 BDCTUBMGMDUACQ-UHFFFAOYSA-N 498.557 3.715 0 50 JHAA Cc1cc(C)c(S(=O)(=O)N2CCN(S(=O)(=O)c3cc(C)c(C)cc3C)[C@H](C)C2)cc1C 1158858 ZDESOQLUFJFNCA-OAQYLSRUSA-N 464.653 3.621 0 50 JHAA O=C(CNC[C@H]1CCCO1)Nc1sc2c(c1C(=O)Nc1ccc(Br)cc1)CCC2 1159604 YOQDVKFLZDTSIS-OAHLLOKOSA-N 478.412 3.959 0 50 JHAA COc1ccc(CNC(=O)CN(Cc2ccc(Cl)cc2)S(=O)(=O)c2ccccc2)cc1 1163566 IMNQHPILJNJHSI-UHFFFAOYSA-N 458.967 3.856 0 50 JHAA O=C(Nc1cccc(O)c1)c1ccc(Br)c(S(=O)(=O)N2CCCCCC2)c1 1164296 KZKABISEIGVEBS-UHFFFAOYSA-N 453.358 3.972 0 50 JHAA COc1ccc(C(=O)N[C@@H](C)c2nnc(SCC(=O)Nc3nc4ccccc4s3)n2C)cc1 2880950 NOHRAUAMJSLBMK-ZDUSSCGKSA-N 482.591 3.655 0 50 JHAA Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)c3sc4nc5c(cc4c3N)CCC5)cc2)n1 6088836 GQTDRHULSCRQMF-UHFFFAOYSA-N 494.602 3.827 0 50 JHAA Cc1cc(Br)c(Cl)cc1NC(=O)[C@H](C)N1C(=O)[C@H]2[C@H]3C=C[C@@H]([C@H]4C[C@H]43)[C@H]2C1=O 239402537 QTQJEBFRRPZPPX-TUEJIIAHSA-N 463.759 3.791 0 50 JHAA Cc1ccc(N2C(=O)[C@@H]3[C@H]4c5ccccc5C=NN4[C@@H](C(=O)Nc4ccccc4)[C@@H]3C2=O)c(C)c1 247898138 YGONRLGRJSZDIZ-ZYQDXHPFSA-N 464.525 3.821 0 50 JHAA C[C@H](NC(=O)COc1ccccc1)c1nnc2n1CCN(Cc1ccccc1-c1ccco1)CC2 11782615 FCJGJLSUQRQIDK-FQEVSTJZSA-N 471.561 3.853 0 50 JHAA Cc1nc2cc(NC(=O)C(C)C)cc(C(=O)NCCCN3CCCC3=O)c2n1Cc1ccccc1 11785199 MCMYTKDWJCFAFM-UHFFFAOYSA-N 475.593 3.730 0 50 JHAA COCC(=O)Nc1cc(C(=O)N(C)C[C@H]2Cc3ccccc3O2)cc2ncn(CCc3ccccc3)c12 11910671 OCUQOFHBRDEMDB-HSZRJFAPSA-N 498.583 3.940 0 50 JHAA COCC(=O)Nc1cc(C(=O)N2CC[C@H](c3ccccc3F)C2)cc2nc(-c3cccnc3)n(C)c12 11966061 LFNRIEILBUFPKQ-SFHVURJKSA-N 487.535 3.989 0 50 JHAA COc1ccc(C[C@]2(CCC(=O)N[C@@H](CCn3ccnc3)c3ccccc3)CCC(=O)N2)cc1 12246314 UENLQARLROXBIU-IGKIAQTJSA-N 460.578 3.811 0 50 JHAA CCc1nc2cc(C(=O)N3C[C@H](C)O[C@H](C)C3)cc(NC(=O)c3ccccc3OC)c2n1C 13330299 WOVHTJDDSBQWRC-IYBDPMFKSA-N 450.539 3.646 0 50 JHAA CCOc1ccc(CN2CCC3(CC2)C(=O)N(CCOC)C(=O)N3Cc2ccccc2)cc1 14532362 VEPLJVLYTQFMHP-UHFFFAOYSA-N 451.567 3.531 0 50 JHAA Cc1nc(CN2C[C@@H](OCc3ccccn3)CN(Cc3cccc(Cl)c3)CC2=O)cs1 14541390 LUBHGWGNDFIDPU-QFIPXVFZSA-N 456.999 3.930 0 50 JHAA O=C(NCCc1c[nH]cn1)[C@@H]1C[C@H](COc2cccc(F)c2)CN(Cc2c[nH]c3ccccc23)C1 14742271 XMHKXIPKBGIZCU-VQTJNVASSA-N 475.568 3.906 0 50 JHAA COc1ccc2ccccc2c1CN[C@H]1CCc2c(c(C(=O)NCc3ccncc3)nn2C)C1 14751948 YMEBTIMZQBJRAN-FQEVSTJZSA-N 455.562 3.554 0 50 JHAA CCOC(=O)C1CCN(C(=O)CN(Cc2ccccc2C)S(=O)(=O)c2ccc(Cl)cc2)CC1 16267852 FWTDEWNODKWKKO-UHFFFAOYSA-N 493.025 3.641 0 50 JHAA CCOC(=O)c1c(NC(=S)N2CCN(c3ncccn3)CC2)sc2c1CCCCCC2 16346654 GFWSNFVDFWAQQU-UHFFFAOYSA-N 459.641 3.893 0 50 JHAA Cc1nc2cc(NC(=O)C(C)C)cc(C(=O)NCCc3cnccn3)c2n1Cc1ccccc1 19595415 TVQDYJGDOPMWTD-UHFFFAOYSA-N 456.550 3.750 0 50 JHAA O=C(CCc1cc(Cl)no1)N1CCCOc2cccc(c2)CC[C@@H]2CCCCN2C(=O)C1 1857671199 PKEGJJTWCCEQSC-IBGZPJMESA-N 459.974 3.886 0 50 JHAA CC(C)[C@@H]1CC[C@@H](C)CC(=O)N2C[C@H]3C[C@H](CN(C(=O)CCc4ccncc4)C3)[C@@H]2CCCC(=O)N1 1857741329 NTCMYLIBYNLPRW-PKSHOOMXSA-N 496.696 3.821 0 50 JHAA C[C@@H]1CN(Cc2ccccc2)CC[C@@H]1NC(=O)C(=O)NCc1ccccc1CN1CCCC[C@H]1C 1875332101 FDWZSSUJGOWAFF-NOTUOJBMSA-N 476.665 3.704 0 50 JHAA CCOC(=O)C1=C(C)N(C2CCCCC2)C(=O)[C@]1(NC(=O)c1cccc(OC)c1)C(F)(F)F 2871850 QYHZAOXVDATTLG-QFIPXVFZSA-N 468.472 3.738 0 50 JHAA CCOC(=O)c1c(NC(=S)N[C@@H](NC(C)=O)C(Cl)(Cl)Cl)sc2c1CCCC2 725098 VZDUOPGEXKFTGZ-CQSZACIVSA-N 472.847 3.922 0 50 JHAA CCN(CC)CC(=O)Nc1ccc2c(c1)N(C(=O)CNN(CC)CC)c1ccccc1CC2 1187287 SVIHVLQVKYKFCB-UHFFFAOYSA-N 451.615 3.577 0 50 JHAA CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(C)o3)c(=O)n2[C@H]1c1c(OC)ccc2ccccc12 6227350 QHONVIMSZSNHLT-JRXNCPAPSA-N 488.565 3.862 0 50 JHAA CC(C)/C=C/C(=O)N1CCC([C@@]2(c3cccnc3)NC(=O)N(CCc3cccs3)C2=O)CC1 11913221 GKJAOCSKVKGTNW-NJFIGMEYSA-N 466.607 3.584 0 50 JHAA COc1ccc(-c2cc(C(=O)N(C)Cc3cccs3)cc(-n3cnnn3)c2)c(OC)c1OC 12164331 HUWRGQPODJDMCH-UHFFFAOYSA-N 465.535 3.689 0 50 JHAA C/C(=C\c1ccccc1)CN1CCC(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)CC1 12342822 YQBOZKPAGIVSAR-OQKWZONESA-N 461.606 3.875 0 50 JHAA Cc1ccc(C(=O)N2CCc3c(c(C(=O)N(C)Cc4cscn4)nn3CC3CC3)C2)s1 14530650 XBROYSOIMNVQNO-UHFFFAOYSA-N 455.609 3.590 0 50 JHAA CC(C)N1C[C@H](OCc2ccc(OC(F)(F)F)cc2)CN(C(=O)CCc2ccncc2)CC1=O 14534857 HJQAHKBQZSEQOL-OAQYLSRUSA-N 479.499 3.577 0 50 JHAA CCOC(=O)c1nn(Cc2ccccn2)c2c1CN(C(=O)c1c(-c3ccccc3)noc1C)CC2 14740976 DQBOBHJKKCJJEW-UHFFFAOYSA-N 471.517 3.665 0 50 JHAA CC1(C)CCC[C@H](Nc2cc(C(=O)NCCCn3ccnc3)cc(S(=O)(=O)N3CCCC3)c2)C1 14755440 QNBQNIFOZUWTOT-NRFANRHFSA-N 487.670 3.868 0 50 JHAA CC(C)OCCCn1cnc2sc3c(c2c1=O)CC[C@H](N(CCO)Cc1ccccc1)C3 14879642 NYKLKZVWJRQQEH-FQEVSTJZSA-N 455.624 3.625 0 50 JHAA COc1ccc(CN2C[C@H](n3cnnn3)C[C@H]2C(=O)NCCc2cccc(Cl)c2)c2ccccc12 14880329 KSIVWOANVDAHEA-QPPBQGQZSA-N 490.995 3.663 0 50 JHAA COc1ccc(NC(=O)c2cc(CNCc3ccc4c(c3)OCCO4)cc(NC(C)=O)c2)cc1 14955839 JQXVLVRJDPNEKJ-UHFFFAOYSA-N 461.518 3.967 0 50 JHAA CN(Cc1ccc(OC2CCN(C(=O)[C@@H]3CCOC(C)(C)C3)CC2)cc1)Cc1cnn(C)c1 15072027 MMSUMSCUBBQMMB-JOCHJYFZSA-N 454.615 3.627 0 50 JHAA Cc1nonc1CN(C)[C@H]1CCc2c(sc3ncn(CCc4ccc(F)cc4)c(=O)c23)C1 15072881 OCFBHTQBTWOUTA-KRWDZBQOSA-N 453.543 3.521 0 50 JHAA CCOC(=O)C1CCN(CN2C(=O)[C@]3(S[C@@H](C)C(=O)N3c3ccc(F)cc3)c3ccccc32)CC1 15228606 UNLBRMAXOCJMAJ-MRDQGFSESA-N 497.592 3.726 0 50 JHAA O=C(N[C@H](Cc1ccccc1)C(=O)O)/C(=C\c1cccc(Br)c1)NC(=O)c1ccco1 15767997 ACIDMQZXZZBSFA-YWXUCKCNSA-N 483.318 3.625 0 50 JHAA O=S(=O)(c1cc(Cl)ccc1Cl)N1CCN(C(=S)NCc2ccc(F)cc2)CC1 18921514 VTDOYPKSOIJRCQ-UHFFFAOYSA-N 462.399 3.514 0 50 JHAA O=C(O)CCC/C=C\C[C@H]1C(=O)C[C@H](O)[C@@H]1/C=C/[C@@H](O)COc1cccc(C(F)(F)F)c1 27641658 WWMXHYUXIKWXSR-ZIGUYGRKSA-N 456.457 3.769 0 50 JHAA in-vitro C[C@H]1C=CC(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)=C[C@@H]1Nc1nccc(-c2cccnc2)n1 34997290 FUZSLHKGAQFSIG-IDISGSTGSA-N 495.631 3.586 0 50 JHAA C[C@H](NC(=O)C1CCN(C(=O)c2ncn3c2CO[C@@H](c2ccccc2)C3)CC1)c1ccccc1 169758718 MRBSEWSQWAMPEE-YADARESESA-N 458.562 3.884 0 50 JHAA CC(=O)N1C[C@@H](C(=O)N2c3ccccc3CC[C@H]2C(=O)Nc2ccccc2)Oc2ccccc21 726919585 QVXOSDQHHDMOBG-ZCYQVOJMSA-N 455.514 3.787 0 50 JHAA COc1ccc(-c2oc3cc4c(cc3c2CC(=O)NCc2nc(Br)n[nH]2)OCO4)cc1 1857526542 LHJWNGRGZXRTJV-UHFFFAOYSA-N 485.294 3.577 0 50 JHAA O=C1CCCN1C[C@@H](NC(=O)N1CCCN(c2ccc(C(F)(F)F)cn2)CC1)c1ccccc1 1875252138 FIICJPPAWPKIQG-HXUWFJFHSA-N 475.515 3.686 0 50 JHAA COc1ccc(-c2cnc(NC(=O)C3CCN(C(=O)CCOc4ccccc4)CC3)n2C)cc1 1875310925 HCPWDNIVTZMXMC-UHFFFAOYSA-N 462.550 3.742 0 50 JHAA COc1ccc(N(C(=O)c2ccncc2)S(=O)(=O)c2ccc3c4c(cccc24)C(=O)N3C)cc1 628547 PDLXAZWHBDUHNE-UHFFFAOYSA-N 473.510 3.869 0 50 JHAA CCOC(=O)C1=CN(C(C)C)C=C(C(=O)OCC)C1c1cc(Br)c(O)c(OC)c1 1146704 CTZULXBCVHFHHJ-UHFFFAOYSA-N 468.344 3.865 0 50 JHAA COc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(Br)cc3)CC2)cc1OC 1156609 JHNZYSPRPMHJOR-UHFFFAOYSA-N 483.384 3.506 0 50 JHAA O=C(Nc1ccccn1)c1cccc(N2C(=O)c3ccc(C(=O)Nc4ccccn4)cc3C2=O)c1 1434200 MNKABEVTTFZPAZ-UHFFFAOYSA-N 463.453 3.782 0 50 JHAA CCOC(=O)C1=C(N)Oc2c(c(=O)oc3ccccc23)[C@@]12C(=O)N1c3c(cccc32)C(C)=CC1(C)C 1460215 WRYPTXXKULXGFA-MUUNZHRXSA-N 484.508 3.747 0 50 JHAA biogenic COC(=O)c1ccc([C@@H]2C(C(=O)Nc3cc(OC)c(Cl)cc3OC)=C(C)Nc3ncnn32)cc1 2874571 SHIPFJAPSWTWSP-HXUWFJFHSA-N 483.912 3.663 0 50 JHAA CCSc1ncc(Cl)c(C(=O)Nc2ccc(S(=O)(=O)Nc3onc(C)c3C)cc2)n1 4001759 UHLRXDCERABBIX-UHFFFAOYSA-N 467.960 3.900 0 50 JHAA Cc1cccc(OCC(=O)Nc2cc(-c3nn(C)c(=O)c4ccccc34)ccc2N2CCOCC2)c1 9075833 GQVSQCUZMQSCAK-UHFFFAOYSA-N 484.556 3.763 0 50 JHAA COc1ccc(CN2CCC(C(=O)N3CCN(c4cccc(C)c4C)CC3)CC2)cc1OC 9434533 BPMDCNRLLCSMJH-UHFFFAOYSA-N 451.611 3.881 0 50 JHAA COc1ccccc1C(=O)N1CCC([C@H](Cc2ccccc2)N(C)C(=O)c2ccn(C)n2)CC1 11783320 HDBHOYFOERDDON-DEOSSOPVSA-N 460.578 3.664 0 50 JHAA COc1ccc(OC)c(-c2cc(Cl)c3c(c2)C[C@H](CNC(=O)[C@H](NC(C)=O)C(C)C)O3)c1 12099748 RGDITDGLTVFVJO-XMSQKQJNSA-N 460.958 3.605 0 50 JHAA COc1ccc(CNC(=O)c2cc(-c3cc(Cl)ccc3OC)cc(-n3cnnn3)c2)cc1OC 12218657 NLSSSNBHDGXIEN-UHFFFAOYSA-N 479.924 3.939 0 50 JHAA COCCn1c(C)cc(=O)c(C(=O)N2CCN(c3ccc(C)cc3)CC2)c1CC1CCCC1 12243146 MSHJDDHQPFDAAI-UHFFFAOYSA-N 451.611 3.807 0 50 JHAA COCCN1C(=O)N[C@](Cc2ccccc2Cl)(C2CCN(C(=O)[C@@H](C)c3ccccc3)CC2)C1=O 12280301 SGILQPGHMKWOPG-UZTOHYMASA-N 498.023 3.862 0 50 JHAA COc1ccc(CCNC(=O)c2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2)cc1OC 13896525 ZFORLSVROWXHBK-UHFFFAOYSA-N 454.548 3.786 0 50 JHAA CCN1CCC[C@@H]1CNC(=O)[C@H]1C[C@@H](C(=O)Nc2ccc(F)cc2)CN(CCc2ccccc2)C1 14539808 OVMHMJBLDRDMML-PPJWLVRDSA-N 480.628 3.546 0 50 JHAA Cc1nc(CN2C[C@H](OCc3ccncc3)CN(C(=O)c3cc4ccccc4o3)CC2=O)cs1 14543039 FNBQZQZQEHHXLI-NRFANRHFSA-N 476.558 3.663 0 50 JHAA CN1CCC[C@H]1CCNC(=O)[C@@H]1C[C@H](COc2cccc(F)c2)CN(Cc2ccccc2)C1 14744956 ULCOVSWLKIYMLA-ARNLJNQMSA-N 453.602 3.943 0 50 JHAA CN(Cc1cccc(OC[C@@H]2CCCN(C(=O)Cc3ccsc3)C2)c1)Cc1cnn(C)c1 14993661 NOTAUEKZLGPJHP-JOCHJYFZSA-N 452.624 3.974 0 50 JHAA COc1cc(=O)n2c(c1C(=O)NCc1nccs1)CCN(Cc1ccccc1-c1ccco1)CC2 19335464 MGVJTRYNHOVTRE-UHFFFAOYSA-N 490.585 3.562 0 50 JHAA O=C(C[C@]1(c2ccccc2F)CC(=O)N(C2CCCCC2)C1=O)N1CCN(Cc2ccsc2)CC1 19745530 AVLPXVNMZCWGCU-HHHXNRCGSA-N 497.636 3.951 0 50 JHAA O=C(CSc1nnc(-c2ccncc2)n1-c1ccccc1)N1CCN(Cc2ccccc2)CC1 19899309 GZMYKFQPTHSVQY-UHFFFAOYSA-N 470.602 3.766 0 50 JHAA CCOc1ccc(N(CC(=O)NCCc2ccc(OC)c(OC)c2)S(=O)(=O)c2ccccc2)cc1 22229440 YPTHWJJNEGXFIP-UHFFFAOYSA-N 498.601 3.657 0 50 JHAA C[C@H](NC(=O)c1ccc(Cl)c(S(=O)(=O)NC[C@@H]2COc3ccccc3O2)c1)c1ccccc1 43191018 BANJRRMLIGHKQM-QFBILLFUSA-N 486.977 3.949 0 50 JHAA COC(=O)C[C@@H](c1ccc(O)c(OC)c1)c1c(O)cc(C)n(CCc2c[nH]c3ccccc23)c1=O 253397589 BNJQKAZISKAQSZ-FQEVSTJZSA-N 476.529 3.996 0 50 JHAA biogenic Cc1n[nH]c(C)c1CCC(=O)NCc1c(C)ncc2c1CCN(C(=O)[C@@H](C)c1ccccc1)C2 299760578 ICPFFTMLKWSFNH-KRWDZBQOSA-N 459.594 3.667 0 50 JHAA CC(=O)N1CC2=Nc3cccc4c3c(cn4C(C)C)[C@H](c3ccc(OCC(N)=O)cc3)C2=C1O 409414193 QXTLFUYXZNWXPH-QHCPKHFHSA-N 458.518 3.936 0 50 JHAA COc1ccc(CN2C(=O)N[C@@H](CCC(=O)N[C@H]3CCCc4c3[nH]c3ccccc43)C2=O)cc1 409415087 STCGTVFTRJJXPB-VXKWHMMOSA-N 460.534 3.571 0 50 JHAA biogenic C[C@@H]1Oc2ccc(NC(=O)c3cc(S(=O)(=O)N4c5ccccc5C[C@@H]4C)ccc3F)cc2NC1=O 729170849 AQJOKZUDCCTKDW-GJZGRUSLSA-N 495.532 3.937 0 50 JHAA Cc1noc2nc(-c3cccc(C(F)(F)F)c3)cc(C(=O)N3CC[C@@H](CS(C)(=O)=O)C3)c12 1875317597 DVBOYIOQGNKVGD-CYBMUJFWSA-N 467.469 3.724 0 50 JHAA CC(C)(NS(=O)(=O)c1cc(Br)cc(Br)c1)C(=O)NCC1CCCC1 1875326113 ANVHIPCGHHOTGG-UHFFFAOYSA-N 482.238 3.575 0 50 JHAA CC[C@@H](C)[C@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)Oc1ccc2c3c(c(=O)oc2c1)CCC3 627448 FHTZPDQLIGELRN-MWTRTKDXSA-N 469.559 3.889 0 50 JHAA biogenic CC(=O)Oc1cccc(N2C(=O)[C@H]3[C@H](C2=O)C2c4ccccc4C3(C(C)=O)c3ccccc32)c1 1146350 BXNZWKSUVQWESY-MSVKLTOBSA-N 451.478 3.752 0 50 JHAA CCOc1ccccc1N(CC(=O)NCc1ccccc1OC)S(=O)(=O)c1ccc(C)cc1 1174666 SCWAPNPUYNDFDF-UHFFFAOYSA-N 468.575 3.914 0 50 JHAA CCn1c(CNC(=O)Cc2ccc(OC)cc2)nnc1SCC(=O)Nc1nc2ccccc2s1 2851693 YFVCWNXEKPOWJJ-UHFFFAOYSA-N 496.618 3.506 0 50 JHAA Cc1cc(C)n(-c2ccc(C(=O)N3CCc4c(cnc(C)c4CNC(=O)c4ccco4)C3)cc2)n1 12131420 JLFNWAVNCSUHAF-UHFFFAOYSA-N 469.545 3.914 0 50 JHAA COC(=O)c1cc(CNC(=O)c2ccc(-n3ccnc3)cc2)cc(NC(=O)c2cccc(OC)c2)c1 12151205 UBVJKOFYDGKURT-UHFFFAOYSA-N 484.512 3.850 0 50 JHAA COc1cccc(C[C@@H](C2CCN(C(=O)CSc3ncccn3)CC2)N(C)C(=O)c2ccco2)c1 12338111 LGTOPOWUJMFNFG-QFIPXVFZSA-N 494.617 3.792 0 50 JHAA COc1ccccc1-n1c(=O)n(CC(=O)Nc2ccc(C(C)C)cc2)c(=O)c2c(C)cc(C)nc21 12446436 FMLUOJKMFWOARP-UHFFFAOYSA-N 472.545 3.935 0 50 JHAA COCCn1c(C(=O)OC)c(NC(=O)CC(C)C)c2cc(NCc3ccc(OC)c(O)c3)cnc21 14536526 SZWMURQWQWXKNW-UHFFFAOYSA-N 484.553 3.780 0 50 JHAA CC[C@H](NC(=O)c1cc(NS(=O)(=O)N(C)C)cc2nc(CC(C)C)n(C)c12)c1cccs1 14977275 OZDPBGLAKGIZFK-KRWDZBQOSA-N 477.656 3.933 0 50 JHAA CCOc1ccc(/C=c2\sc3nc(-c4ccc(Br)cc4)nn3c2=O)cc1OC 16732343 GAVPMNMWUKCAHE-BOPFTXTBSA-N 458.337 3.536 0 50 JHAA CCOc1ccccc1N1CCN(Cc2ccc(C(=O)N[C@@H](C)c3cccs3)c(=O)[nH]2)CC1 19800189 OXCIZGBDVMSSOW-SFHVURJKSA-N 466.607 3.648 0 50 JHAA Cc1ccc(N(CC(=O)N2CCN(Cc3ccccc3)CC2)S(=O)(=O)c2ccc(C)cc2)cc1 19812080 LHZSVUDMNIEPIP-UHFFFAOYSA-N 477.630 3.843 0 50 JHAA CCn1nc(C(=O)N2CCN(c3ccccc3)CC2)c2c1CCN(C(=O)c1ccccc1SC)C2 20911000 LELWUPQHYDVTNV-UHFFFAOYSA-N 489.645 3.786 0 50 JHAA O=C(NCc1nnc2n1CCN(Cc1nc(-c3ccccc3)cs1)CC2)c1c(F)cccc1F 23337708 AZRPQPXTCIMAPG-UHFFFAOYSA-N 480.544 3.668 0 50 JHAA COC(=O)Cn1c(=O)c(CN2CCN(c3ccc(C)cc3C)CC2)cc2ccc(Cl)cc21 23339112 RRUVXDWWLXDLIR-UHFFFAOYSA-N 453.970 3.767 0 50 JHAA Cc1cc(Br)c(Cl)cc1NC(=O)CCN1C(=O)[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@H]34)[C@H]2C1=O 239235820 WUCNTZOCOIZTND-UYMJSHDXSA-N 463.759 3.793 0 50 JHAA CC1=C[C@@H]2[C@@H]3C(=O)N(C[C@@H]4CCCO4)C(=O)[C@H]3[C@@H](C(=O)c3ccccc3Cl)N2c2ccccc21 245257274 YJYDSMJKSIHBNT-IRFILORWSA-N 476.960 3.977 0 50 JHAA COC(=O)[C@]1(Cc2ccccc2)N[C@H](c2ccccc2Cl)[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@H]21 247864231 WZYPLTWIFQOBHL-GFXAMXPBSA-N 488.971 3.940 0 50 JHAA CN1CCN(c2ccc(NC(=O)CC3(n4cccc4)CCOCC3)cc2C(F)(F)F)CC1 409413113 CQYZSXNGPVCZHM-UHFFFAOYSA-N 450.505 3.793 0 50 JHAA Cc1ccc([C@H]2CC(C(=O)N(C)CCN(C)C(=O)C3=NO[C@@H](c4ccc(C)cc4)C3)=NO2)cc1 2325719269 AUFSNQFZEWTXPA-DNQXCXABSA-N 462.550 3.555 0 50 JHAA CCOc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3ccc(OC)cc3)cc2)cc1 1148421 OVAMZWXEGQHOJD-UHFFFAOYSA-N 462.549 3.696 0 50 JHAA COc1ccc(S(=O)(=O)N(CC(=O)NCCc2ccc(OC)c(OC)c2)c2ccc(C)cc2)cc1 2991669 WGJPFWGYZVVUPV-UHFFFAOYSA-N 498.601 3.575 0 50 JHAA O=C(Nc1sc2c(c1C(=O)N[C@H]1CCS(=O)(=O)C1)CCCC2)c1ccccc1Br 8440670 ZBPVUFDTUHRYSQ-LBPRGKRZSA-N 497.436 3.559 0 50 JHAA O=C1c2cccc3cccc(c23)C(=O)N1CC1CCN(C[C@H](O)COc2ccccc2F)CC1 9434030 KUNYJXUXNJLOLI-FQEVSTJZSA-N 462.521 3.727 0 50 JHAA COC(=O)c1ccc(NC(=O)C[C@@H]2C(=O)N(c3ccccc3)C(=O)N2CCc2ccccc2)cc1 9763636 FKTBTMRXTHMWIH-HSZRJFAPSA-N 471.513 3.882 0 50 JHAA COc1ccc(C2(C(=O)NC[C@H]3Cc4cccc(-c5cncc(C(N)=O)c5)c4O3)CCCC2)cc1 12206108 CDNOKLVAXCSZQE-HSZRJFAPSA-N 471.557 3.788 0 50 JHAA Cc1onc(-c2ccccc2)c1C(=O)N1CC(=O)N(Cc2ccccc2)C[C@H](OCC2CC2)C1 14530390 PPWQVNOFNSYACL-QHCPKHFHSA-N 459.546 3.930 0 50 JHAA CC[C@@H](NC(=O)[C@@H]1CCCN(c2nc(C)c3ccc(S(C)(=O)=O)cc3n2)C1)c1cccs1 14957579 HEZBIDKDORFTAX-VQIMIIECSA-N 472.636 3.887 0 50 JHAA O=C(NC1CCCCCC1)[C@@H]1C[C@H](n2cnnn2)CN1Cc1ccc(OCc2ccccc2)cc1 14996166 KIAHSGGOXFHRIV-AHWVRZQESA-N 474.609 3.907 0 50 JHAA CCNC(=O)c1cn(CC(C)C)cc(C(=O)N2CC[C@@](O)(c3ccccc3)[C@H]3CCCC[C@@H]32)c1=O 14999244 FOLPWEMBKVDDKI-IBGGVINMSA-N 479.621 3.547 0 50 JHAA CCOC(=O)CN(C)[C@@H]1CCc2c(sc3ncn(Cc4cccc(C(F)(F)F)c4)c(=O)c23)C1 15066884 NQYFSCMFVUEKEC-MRXNPFEDSA-N 479.524 3.877 0 50 JHAA CCCCOc1ccc(I)cc1[C@@H]1NC(=S)NC(C)=C1C(=O)OCC 16447780 ZSEQJUBBZZZSRY-INIZCTEOSA-N 474.364 3.826 0 50 JHAA CC(=O)Nc1cc(-c2ccc(=O)n(CC(=O)Nc3ccccc3Br)n2)ccc1C 16651224 URYMQRCISXTADM-UHFFFAOYSA-N 455.312 3.578 0 50 JHAA Cc1ccc(-c2nn(CC(=O)N3CCN(Cc4ccccc4)CC3)c(=O)c3ccccc23)cc1 19928809 NLFPICJIGFEYBU-UHFFFAOYSA-N 452.558 3.716 0 50 JHAA CCOc1cccc(CNC(=O)C2CCN(C(=O)c3ncn4c3CO[C@H](c3ccccc3)C4)CC2)c1 169759028 KRWQKSDHGUZGND-VWLOTQADSA-N 488.588 3.722 0 50 JHAA O=C1N[C@H](CCC(=O)N2CCc3[nH]c4c(Br)cccc4c3C2)C(O)=Nc2ccccc21 252552417 URVRSIDFXJDIKH-LJQANCHMSA-N 481.350 3.996 0 50 JHAA Cn1cc(C[C@H](NC(=O)OC(C)(C)C)C(=O)NC[C@@H]2CCCN3CCCC[C@H]23)c2ccccc21 263586359 SXHHXXYJMRWQLL-AJSBUHFISA-N 468.642 3.995 0 50 JHAA biogenic COc1cc(-c2nc(-c3cn(CC(N)=O)c4ccccc34)[nH]c2-c2oc(C)cc(=O)c2O)ccc1O 1857526638 QEEASEWGMAGWAB-UHFFFAOYSA-N 486.484 3.532 0 50 JHAA COCCn1cc(N2C[C@@H](C(=O)N[C@H](Cc3cc(C)cc(C)c3)c3cccc(OC)c3)CC2=O)cn1 1875309385 NFKYZYNNJKQWHZ-JYFHCDHNSA-N 490.604 3.608 0 50 JHAA CCCc1ccc(C(=O)N2CCc3c(c(CNC(=O)c4cc(C(C)(C)C)no4)nn3C)C2)cc1 1875343439 IQYBRXHSQXKRFJ-UHFFFAOYSA-N 463.582 3.787 0 50 JHAA CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3cccc(Cl)c3)cc2)cc1 1149920 FCQOSOVPWHDTBN-UHFFFAOYSA-N 479.967 3.900 0 50 JHAA Cc1ccc(S(=O)(=O)n2cc(/C=c3/sc4nc5ccccc5n4c3=O)c3ccccc32)cc1 6200007 BFOUVENPRVQHSM-OEAKJJBVSA-N 471.563 3.957 0 50 JHAA COc1ccc(-c2cn3c4c(=O)n(C)c(=O)n(C)c4nc3n2CCC23CC4CC(CC(C4)C2)C3)cc1 8739096 KWYNFUNVKCGPTP-UHFFFAOYSA-N 487.604 3.969 0 50 JHAA CCOC(=O)C1=C(C)N=c2s/c(=C/c3c(F)cccc3Cl)c(=O)n2[C@H]1c1cccs1 8915390 FEHDOKQFTYYKFI-BXBHGGAKSA-N 462.955 3.652 0 50 JHAA O=C(c1cc(F)cc(F)c1)N1CCC([C@]2(c3cccnc3)NC(=O)N(Cc3ccsc3)C2=O)CC1 11788924 GFVOTWFNMUFFNI-RUZDIDTESA-N 496.539 3.921 0 50 JHAA CC(C)Cn1nc(C(=O)NCc2cccnc2)c2c1CCN(C(=O)c1cc3ccccc3[nH]1)C2 14749004 BRDYTHHAJUOEPS-UHFFFAOYSA-N 456.550 3.544 0 50 JHAA COCc1c(C(=O)N[C@H](c2cccnc2)C(F)(F)F)cnn1-c1nccc(-c2ccccc2OC)n1 14982494 CNHIYORGVGOGTE-OAQYLSRUSA-N 498.465 3.913 0 50 JHAA Cc1nc(C)c(C(=O)N2CCC([C@@]3(c4cccnc4)NC(=O)N(Cc4ccsc4)C3=O)CC2)s1 15066635 KTFPQNWEUXDJQK-DEOSSOPVSA-N 495.630 3.716 0 50 JHAA O=C1N(CN2CCN(C(c3ccccc3)c3ccccc3)CC2)c2ccccc2C12OCCCO2 22942612 KKZNWNWJUWOHDE-UHFFFAOYSA-N 469.585 3.988 0 50 JHAA O=C(NCCc1ccc2c(c1)OCO2)[C@@H]1C[C@H](NCc2ccccc2F)CN1Cc1ccccc1 32541362 MGKYQFDIIUTTSG-ZCYQVOJMSA-N 475.564 3.646 0 50 JHAA COC(=O)[C@@H]1C[C@H](NC(=O)c2ccccc2-n2cccn2)CN1Cc1cccc2ccccc12 55166752 CEYXCHWFNBWPNR-OFVILXPXSA-N 454.530 3.571 0 50 JHAA C[C@H](NC(=O)c1ccc(CN2CCc3ccccc32)cc1)c1ccc(S(=O)(=O)N(C)C)cc1 116394842 GNZJWOGBSGYLNH-IBGZPJMESA-N 463.603 3.991 0 50 JHAA Cc1cccc(C(=O)NCc2ccc(S(=O)(=O)CCOC(=O)c3cccc(C)c3)cc2)c1 170620391 XNWTUQDNKCVTBB-UHFFFAOYSA-N 451.544 3.864 0 50 JHAA Cc1ccc2c(c1C)NC(=O)[C@@]21[C@@H]2C(=O)N(c3ccc4ccccc4c3)C(=O)[C@H]2[C@@H]2CCCN21 248341954 WYVDJKTXZNTTHU-AMZZYFJHSA-N 451.526 3.888 0 50 JHAA Cc1cc(NS(=O)(=O)c2ccc(Oc3ccccc3Cl)cc2)ccc1S(N)(=O)=O 734743560 YNZCJYWIYZZEFG-UHFFFAOYSA-N 452.941 3.889 0 50 JHAA COc1cc2c(cc1OC)[C@@H](C)N(C(=O)CC1(N3Cc4ccccc4C3=O)CCOCC1)CC2 888105561 QWFHLGYGLYECIE-GOSISDBHSA-N 464.562 3.745 0 50 JHAA O=C(Nc1ccc(Cl)cc1Cl)[C@@H]1CCCCN1CC1=Nc2ccccc2S(=O)(=O)N1 2325706258 UVBMLMAANXRXQH-KRWDZBQOSA-N 467.378 3.809 0 50 JHAA Cc1ccc(-n2nnnc2SCC(=O)NC(C(=O)O)(c2ccccc2)c2ccccc2)cc1C 1059822 DMUCDHKIUOLCQD-UHFFFAOYSA-N 473.558 3.516 0 50 JHAA Cc1c(Br)c(C(F)(F)F)nn1Cc1nc2c3cnn(-c4ccccc4)c3ncn2n1 2800242 XHCHHZTZYIFDOB-UHFFFAOYSA-N 477.248 3.798 0 50 JHAA COC(=O)c1ccc(N2C(=O)[C@@H]3ON(c4ccccc4C)[C@H](c4ccc(F)cc4)[C@H]3C2=O)cc1 6162639 MGUWGZOJWYUPJC-DNVJHFABSA-N 460.461 3.972 0 50 JHAA Cc1ccccc1C(=O)Nc1ccc(C(=O)OCc2cc(=O)n3nc(C4CC4)sc3n2)cc1 8607039 OPMXJHBYTCGQKJ-UHFFFAOYSA-N 460.515 3.946 0 50 JHAA O=C([C@@H]1CC=CCC1)N1CCC([C@]2(c3cccnc3)NC(=O)N(CCc3cccs3)C2=O)CC1 12246876 ROHDFLLHZIXCSF-NIYFSFCBSA-N 478.618 3.728 0 50 JHAA COc1ccc(CCNC(=O)CN(c2ccccc2Cl)S(=O)(=O)c2ccccc2)cc1OC 13424496 ACDDNQWHNKMUQQ-UHFFFAOYSA-N 488.993 3.911 0 50 JHAA COc1ccc(CCn2nc(C(=O)NC3CC3)c3c2CCN(C(=O)c2csc(C(C)C)n2)C3)cc1 14530972 WYUFXURRFOROCJ-UHFFFAOYSA-N 493.633 3.805 0 50 JHAA COc1ccc(CCn2nc(C(=O)N(C)C)c3c2CCN(C(=O)c2csc4c2CCCC4)C3)cc1 14751867 HDPSDNZZMYMPGG-UHFFFAOYSA-N 492.645 3.975 0 50 JHAA O=C(NCc1ccc(Cl)cc1)C1CCN(C(=O)c2ncn3c2CO[C@@H](c2ccccc2)C3)CC1 169758707 ZZDJUKSDWPHPCE-HSZRJFAPSA-N 478.980 3.977 0 50 JHAA O=C(CC[C@@H]1NC(=O)c2ccccc2NC1=O)NC[C@@H](c1ccccc1)c1c[nH]c2ccccc12 253410229 NADMPAFNMBXORS-OFVILXPXSA-N 466.541 3.947 0 50 JHAA biogenic Cc1c(C(=O)Nc2ccc3ncn(-c4cccc(O)c4)c(=O)c3c2)nnn1-c1cccc2ncccc12 2325871774 YZMMFPNJWHJDCK-UHFFFAOYSA-N 489.495 3.781 0 50 JHAA COC(=O)c1ccc(NC(=O)c2ccc(N(C)S(=O)(=O)c3ccc(OC)c(OC)c3)cc2)cc1 1116438 GUMNOHZXZRALJG-UHFFFAOYSA-N 484.530 3.568 0 50 JHAA COC(=O)C1CCN(C2CCN(c3ccc(NC(=O)Cc4cccc(F)c4)cc3)CC2)CC1 11910178 XLDAGTMXCYZSDO-UHFFFAOYSA-N 453.558 3.861 0 50 JHAA COc1cccc(CCNC(=O)[C@@H]2CC23CCN(C(=O)c2ccc4nc(C)c(C)nc4c2)CC3)c1 12037114 BANODHUGUMEMND-QHCPKHFHSA-N 472.589 3.856 0 50 JHAA COc1cccc(C(=O)N[C@@H](C)c2nnc3n2CCN(Cc2ccc(OC(C)C)cc2)CC3)c1 12190319 WTXYOCIVTKWOJF-IBGZPJMESA-N 463.582 3.623 0 50 JHAA O=c1c2c3c(sc2ncn1CCc1ccccc1F)C[C@@H](NCCCn1ccnc1)CC3 12241281 UUYCVOVMEHFTAM-SFHVURJKSA-N 451.571 3.574 0 50 JHAA O=C1CN(C(=O)c2ccc3[nH]ccc3c2)C[C@@H](OCc2ccncc2)CN1CCc1ccccc1 14748170 YBUSGIZKSBQRBI-VWLOTQADSA-N 468.557 3.675 0 50 JHAA O=C(NC[C@@H]1CCCO1)c1cc2cc(C3(O)CCN(Cc4cccc(F)c4)CC3)ccc2o1 14995595 UUHBMVTVLAYUOU-QFIPXVFZSA-N 452.526 3.964 0 50 JHAA COc1cc2c(cc1OC)[C@@H](c1ccccc1OC)N([C@@H]1CC(=O)N(c3ccccc3)C1=O)CC2 16512275 WHCFINJWYBPYFD-AJTFRIOCSA-N 472.541 3.992 0 50 JHAA CS(=O)(=O)Nc1cc(C(=O)N2CCc3ccccc3C2)c2c(c1)ncn2CCc1ccccc1 19741712 UBGAKRHCOWTQGL-UHFFFAOYSA-N 474.586 3.849 0 50 JHAA COCc1c(C(=O)NC[C@H]2C(=O)Nc3ccccc32)c(=O)cc(C)n1CCc1cccc(Cl)c1 102495074 DSUBETDHMOOAJF-HXUWFJFHSA-N 479.964 3.665 0 50 JHAA COc1ccc(N2C(=O)NC(=O)[C@]3(Cc4cccc(F)c4N4C[C@H](C)C[C@H](C)[C@@H]43)C2=O)cc1 248134837 MHYIXUUGVOGOGQ-XSRDSEMUSA-N 451.498 3.511 0 50 JHAA CCOC(=O)c1cnc(O)c([C@@H](CC(=O)NCCc2ccc(F)cc2)c2ccc(OC)cc2)c1O 253496520 KKHXZXPSMVVZTP-FQEVSTJZSA-N 482.508 3.698 0 50 JHAA C[C@@]1(c2cccc(-c3nc(-c4cccc(Cn5cnc6ccccc65)c4)no3)c2)NC(=O)NC1=O 904491471 WEXWJDLOKFCLII-SANMLTNESA-N 464.485 3.856 0 50 JHAA O=C([C@@H]1[C@H]2[C@H]1[C@H]1C=C[C@H]2[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]21)N1CC[C@@H](Cc2ccccc2)C1 1875329485 YYXYWWNCLFOJAB-DKIYXXEISA-N 466.581 3.557 0 50 JHAA Cc1cnc2nc(NC(=O)[C@H](CCS(C)(=O)=O)Cc3cccc(Br)c3)sc2c1 1875354173 BYGDGTYLMSOWIU-CQSZACIVSA-N 482.425 3.994 0 50 JHAA C[C@H](Sc1nc(CC(=O)Nc2nnc(Cc3ccc(C(F)(F)F)cc3)s2)cs1)C(N)=O 2325852417 DULUJFZBWADZLW-VIFPVBQESA-N 487.554 3.751 0 50 JHAA COc1ccc(CNC(=O)C2CCN(S(=O)(=O)c3cc(Cl)ccc3Cl)CC2)cc1 2830541 YFDLLYPPXQDDCQ-UHFFFAOYSA-N 457.379 3.719 0 50 JHAA COc1ccc(C(=O)CSc2nnc([C@@H](NC(=O)c3ccc(OC)cc3)C(C)C)n2C)cc1 2880201 WYSSKTHECOQIRJ-NRFANRHFSA-N 468.579 3.934 0 50 JHAA O=C(c1ccccc1C(=O)N1CCN(c2ccccc2)CC1)N1CCN(c2ccccc2)CC1 4058429 HEUMCXPSYYMGME-UHFFFAOYSA-N 454.574 3.611 0 50 JHAA COc1ccc(COC(=O)C2=C(C)NC(=O)C[C@@H]2c2cc3c(cc2Br)OCO3)cc1 9559858 NBQRFVMGURUYAT-MRXNPFEDSA-N 474.307 3.807 0 50 JHAA COc1ccc(CCC(=O)N2CCc3c(cnc(C)c3CNC(=O)c3ccc4c(c3)OCO4)C2)cc1 11790220 BZPJCXMCDJSMTI-UHFFFAOYSA-N 487.556 3.575 0 50 JHAA COC(=O)CSc1ncc(-c2ccc(F)cc2)c([C@@H]2CCCN(C(=O)c3ccncc3)C2)n1 12036552 ZUILRFZUGYGBPM-GOSISDBHSA-N 466.538 3.963 0 50 JHAA O=C(Cc1ccc(F)cc1)N1CC[C@@H]2[C@H](CCCN2C(=O)[C@H]2CCCN(c3ccccn3)C2)C1 12149717 GGSZRVJUNBODQY-AOHZBQACSA-N 464.585 3.519 0 50 JHAA COCc1ccc(C(=O)NCc2nnc3n2CCN(Cc2cccc(Oc4ccccc4)c2)CC3)o1 12150197 RDFHGSVJNSGACF-UHFFFAOYSA-N 487.560 3.798 0 50 JHAA COc1ccc(C(=O)NCc2nnc(SCc3ccncc3)n2CC(C)C)c(OC)c1OC 12243054 WFABZJGTOKKPQM-UHFFFAOYSA-N 471.583 3.577 0 50 JHAA COC(=O)c1ccccc1NC(=O)C1CCN(S(=O)(=O)c2cc(Cl)ccc2Cl)CC1 16265245 LFLSIMSQBUIZMV-UHFFFAOYSA-N 471.362 3.819 0 50 JHAA CCOc1ccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@H]5[C@H](C)C=CC[C@H]5C4=O)cc3)CC2=O)cc1 226404501 QDWYHXSAELHADU-MEROFXMNSA-N 488.540 3.745 0 50 JHAA Cc1ccc(C(=O)COC(=O)[C@H](CCCCN2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)N2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)cc1C 239203406 SIGCCNLIDDQUSM-FNDAXYODSA-N 588.701 3.630 0 50 JHAA CCOC(=O)c1ccc(NC(=O)c2cccc(N3C(=O)[C@@H]4[C@H]5C=C[C@@H]([C@@H]6C[C@@H]56)[C@H]4C3=O)c2)cc1 239235283 VSCLKHKOGHPCTC-CSCWZEDUSA-N 456.498 3.673 0 50 JHAA CC[C@H](C)NC(=O)[C@H](NC(=O)[C@H]1Cc2c([nH]c3ccccc23)[C@@H]2c3ccccc3C(=O)N21)C(C)C 252570810 XHQQIGWWFXMFSA-GLWCMYJFSA-N 472.589 3.693 0 50 JHAA COC(=O)C[C@@H](c1ccccc1)c1oc(CN2CCc3cc(OC)c(OC)cc3C2)cc(=O)c1O 263585593 KKDMVJIICOZVRG-NRFANRHFSA-N 479.529 3.616 0 50 JHAA biogenic COc1cc2cc(COC(=O)C3=C(C)NC(=O)N[C@@H]3c3cccc(F)c3)cnc2cc1OC 1875302460 RBGRXZVIXXUOLD-JOCHJYFZSA-N 451.454 3.762 0 50 JHAA C[C@@H]1C(=O)Nc2cc(C(=O)N[C@H](Cc3ccc(F)cc3)[C@H]3COc4ccccc4O3)ccc2N1C 1875334306 JBSIRMQVDRPDOE-HKGBXIQFSA-N 475.520 3.784 0 50 JHAA CNC(=O)c1cc(Oc2ccc(CNC(=O)c3cc(Cl)cc(N4CCCC4=O)c3)cc2)ccn1 1875351965 OIHAOJCXPWMWKP-UHFFFAOYSA-N 478.936 3.944 0 50 JHAA Cc1ccc(Cl)cc1NC(=O)Cn1cnc2ccc(I)cc2c1=O 638888 CRIHGQJNCJCXBU-UHFFFAOYSA-N 453.667 3.602 0 50 JHAA COc1ccccc1N1C(=O)C(Cl)=C(Nc2ccc(I)cc2)C1=O 949113 CDVPYEJEXUHJQC-UHFFFAOYSA-N 454.651 3.736 0 50 JHAA NC(=O)c1ccc(NC(=O)CN(Cc2ccc(Cl)c(Cl)c2)S(=O)(=O)c2ccccc2)cc1 8438943 RLZBLNCFGOGMCC-UHFFFAOYSA-N 492.384 3.922 0 50 JHAA CCC[C@]1(C2CCN(C(=O)c3ccc4nccnc4c3)CC2)NC(=O)N(CCc2cccs2)C1=O 11880372 ZFIPNRZQBIDAQY-AREMUKBSSA-N 491.617 3.877 0 50 JHAA COCCCN1C(=O)C[C@@](CC(=O)N(C)Cc2ccc(F)cc2)(c2ccccc2Cl)C1=O 12097158 NMBMZFSWWRVUIA-DEOSSOPVSA-N 460.933 3.561 0 50 JHAA COc1ccc(NC(=O)[C@@H]2CC23CCN(C(=O)[C@H]2Cc4ccccc4CN2C)CC3)cc1Cl 12279418 SHYMECZAQWUANG-RBBKRZOGSA-N 467.997 3.973 0 50 JHAA COC(=O)c1cn([C@@H]2C[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)N(CC(C)(C)C)C2)nn1 12338027 YKTFQXLSXJGDIA-GGAORHGYSA-N 475.593 3.632 0 50 JHAA CCN(CC)S(=O)(=O)c1ccc(OC)c(NC(=O)c2cccc(I)c2)c1 12467330 ZBDQIZIHPWXQIN-UHFFFAOYSA-N 488.347 3.583 0 50 JHAA Cc1ccc(CNc2cc(C(=O)NC[C@H]3CCCN(C)C3)cc(S(=O)(=O)NC(C)(C)C)c2)s1 14752957 FXJXHDDKYOYZMH-GOSISDBHSA-N 492.711 3.817 0 50 JHAA COc1ccc(F)c(CN2CCC([C@@]3(C)NC(=O)N(Cc4cccc(OC)c4OC)C3=O)CC2)c1 14887968 VGWNELRKRGLSDL-AREMUKBSSA-N 485.556 3.574 0 50 JHAA Cc1c(C(=O)N2CCCC[C@@H]2CCn2cc(C(=O)NC3CC3)nn2)[nH]c2ccc(Cl)cc12 20232018 RNWZKHAERKMUEO-QGZVFWFLSA-N 454.962 3.698 0 50 JHAA COc1ccc(CCn2cc(C(=O)N3C[C@@H]4C[C@H](C3)Cn3c4cccc3=O)c3ccccc3c2=O)cc1 253414811 YRNLWMFJNRSEDT-YADHBBJMSA-N 495.579 3.674 0 50 JHAA biogenic O=C(NCc1cccnc1)c1cnn(-c2nccc(-c3ccc4c(c3)OCO4)n2)c1-c1ccco1 299791676 HJMAYJQJHIFLSB-UHFFFAOYSA-N 466.457 3.643 0 50 JHAA CC[C@H](C)NC(=O)c1cccc(CNC(=O)[C@@H]2CCCN2C(=O)c2ccc3ccccc3c2O)c1 436807064 JZTNDFBDBUQGEQ-UUOWRZLLSA-N 473.573 3.995 0 50 JHAA Cc1ccc(-c2noc(CCCOC(=O)CSc3nnc(C4CCCCC4)n3N)n2)cc1F 913240512 YAWSODJCWFEYPQ-UHFFFAOYSA-N 474.562 3.805 0 50 JHAA COc1ccc2cc1Oc1cc(ccc1O)CCC(=O)N[C@@H]1CN(C(=O)CCC(F)(F)F)C[C@@H]21 1875240077 HOOLVYHFOWMLTR-DLBZAZTESA-N 478.467 3.892 0 50 JHAA CC(=O)Nc1cccc(NC(=O)NCC[C@H]2CN(c3ncnc4n[nH]cc34)c3ccccc32)c1 1875288328 XDRPCPPZRPKIKV-INIZCTEOSA-N 456.510 3.758 0 50 JHAA COc1ccc(OC)c(NC(=O)CN(c2ccc(OC)cc2OC)S(=O)(=O)c2ccccc2)c1 653128 KJIZEKRAVGMFED-UHFFFAOYSA-N 486.546 3.555 0 50 JHAA CCOc1ccccc1NC(=O)CN(c1ccc(OC)cc1)S(=O)(=O)c1ccc(NC(C)=O)cc1 786743 XWTIHFLGYVUKPT-UHFFFAOYSA-N 497.573 3.886 0 50 JHAA Cc1ccc(C(=O)Nc2ccc(S(=O)(=O)NC(C)(C)C)cc2)cc1I 1121688 XQSQTEZKGJYQCT-UHFFFAOYSA-N 472.348 3.929 0 50 JHAA CCOC(=O)C1=C(CSc2nnc(-c3cnn(CC)c3)o2)N(CC)C(=O)N[C@H]1c1ccccc1 2733039 FVJKHXSAKMPWJD-IBGZPJMESA-N 482.566 3.649 0 50 JHAA COc1ccc(C(=O)Nn2c(SCC(=O)c3ccc(F)cc3)nc3ccccc3c2=O)cc1 2848124 QXXHFXREBUYDFL-UHFFFAOYSA-N 463.490 3.903 0 50 JHAA COc1ccc(S(=O)(=O)N(CC(=O)NCCSCc2ccco2)c2ccc(F)cc2)cc1 2877198 SYJBNYHNGAHCFW-UHFFFAOYSA-N 478.567 3.672 0 50 JHAA Cc1ccccc1NC(=O)Cc1nnc(SCC(=O)Nc2nc3ccccc3s2)n1C 2881255 VGOZMUPGZXZDER-UHFFFAOYSA-N 452.565 3.645 0 50 JHAA CCOc1ccc(N(CC(=O)Nc2ccc3c(c2)OCO3)S(=O)(=O)c2ccccc2)cc1 2979404 YHFXEFVLTKVIHI-UHFFFAOYSA-N 454.504 3.648 0 50 JHAA CCOc1ccccc1N(CC(=O)NCCSCc1ccccc1Cl)S(C)(=O)=O 2991241 IDCVQKZYQBKUBN-UHFFFAOYSA-N 457.017 3.554 0 50 JHAA CN(C)C(=O)N[C@@H](NC(=S)Nc1ccccc1I)C(Cl)(Cl)Cl 3130749 QNNBRBHCBRDTRW-SECBINFHSA-N 495.601 3.545 0 50 JHAA COC(=O)[C@](NC(=O)Cc1ccccc1)(Nc1ccc(OC(F)(F)F)cc1)C(F)(F)F 3622376 OAIMOSVXBHNNOH-QGZVFWFLSA-N 450.335 3.788 0 50 JHAA COCc1ccc(CN2CCC3(CC2)C[C@@H]3C(=O)NCC2(c3ccccc3)CCOCC2)o1 11880251 ZWQTYYAGAPBIOQ-XMMPIXPASA-N 452.595 3.893 0 50 JHAA O=C1C[C@@](CC(=O)N2CCC[C@@H]2c2nccs2)(c2cccc(F)c2)C(=O)N1Cc1cccnc1 11912757 VGRJUFDXNMTVEW-NLFFAJNJSA-N 478.549 3.628 0 50 JHAA COCCN1C(=O)C[C@](CC(=O)N2CCC[C@H]2c2nc3ccccc3s2)(c2ccccc2F)C1=O 12040007 YLVVRDLLNLXDKM-RXFWQSSRSA-N 495.576 3.832 0 50 JHAA CN(C[C@@H]1Cc2ccccc2O1)C(=O)C[C@]1(c2ccc(-c3ccccc3)cc2)CC(=O)N(C)C1=O 12054031 CJSSOVZONAJQSQ-PWUYWRBVSA-N 468.553 3.832 0 50 JHAA CC[C@@H](C)C(=O)N1CCc2c(sc(S(=O)(=O)Nc3cccc(C)c3)c2C(=O)OC)C1 12151605 LOHZTFLZWNBKMN-CQSZACIVSA-N 450.582 3.575 0 50 JHAA COCC(=O)Nc1cc(C(=O)NCc2nc(-c3ccccc3)no2)cc2nc(-c3ccccc3)n(C)c12 12156640 CHYGWFYSQXACHN-UHFFFAOYSA-N 496.527 3.805 0 50 JHAA COc1cccc(CCC(=O)N2CC(=O)N(C3CCCCC3)C[C@@H](OCc3ccncc3)C2)c1 14542462 FASXTPTVKJQDLP-VWLOTQADSA-N 465.594 3.612 0 50 JHAA COc1ccc(CN2CCc3nnc([C@H](NC(=O)c4ccoc4)C(C)C)n3CC2)c(C)c1C 14881765 URIUKDCLGFGAQS-HSZRJFAPSA-N 451.571 3.682 0 50 JHAA CS(=O)(=O)c1ccc(-c2ccc3c(c2)C[C@@H](CNC(=O)Cc2ccc(F)c(F)c2)O3)cc1 14884114 VANOFCWKPLEKMB-IBGZPJMESA-N 457.498 3.698 0 50 JHAA COc1cc(CN2CCN(CC(=O)Nc3cccc4nonc34)CC2)ccc1OCc1ccccc1 22752358 SSRSMZYFTATDIQ-UHFFFAOYSA-N 487.560 3.567 0 50 JHAA CCOC(=O)C1=C(CN2CCN(Cc3ccccc3F)CC2)N(CC)C(=O)N[C@H]1c1ccccc1 22909926 GVFFMJWHNQICHQ-VWLOTQADSA-N 480.584 3.547 0 50 JHAA COc1ccccc1[C@@H]1CN(CCNC(=O)[C@@H](c2cccnc2)N2CCCC2)Cc2ccccc2O1 39413207 SLJCRELKIUPRBY-WUFINQPMSA-N 486.616 3.979 0 50 JHAA C[C@@H]1CCNC(=O)c2cc3ccc(C(=O)Nc4nc5ccccc5n4CCCN(C)C)cc3n21 82158487 ZHMXXVNQAFCXKK-QGZVFWFLSA-N 458.566 3.890 0 50 JHAA in-vitro O=C(NCc1ccccc1F)C1CCN(C(=O)c2ncn3c2CO[C@@H](c2ccc(F)cc2)C3)CC1 169758579 WXVANSZLWDLARA-HSZRJFAPSA-N 480.515 3.601 0 50 JHAA C[C@@H]1CCCC[C@]12NC(=O)N(Cc1ccc(CN3C(=O)N[C@@]4(CCCC[C@H]4C)C3=O)cc1)C2=O 241784826 RXBSKWUCAGJXJS-FSHYTBTOSA-N 466.582 3.688 0 50 JHAA CCN1C(=O)[C@]2(c3ccccc31)[C@@H]1C(=O)N(c3cc(C)c(Cl)cc3OC)C(=O)[C@H]1[C@@H]1CCCN12 245309432 CTJUCMWBVGATGH-XYQHTRRXSA-N 479.964 3.503 0 50 JHAA Cc1ncc2c(c1CNC(=O)c1ccccc1F)CCN(C(=O)[C@H]1CC(=O)c3ccccc31)C2 299795723 MNMZRFNTGYLFGK-QFIPXVFZSA-N 457.505 3.714 0 50 JHAA CC1CCN([C@@H](CNC(=O)c2sccc2S(=O)(=O)N2CCCC2)c2cccs2)CC1 497981039 GSYJPAFOZVCOBV-KRWDZBQOSA-N 467.682 3.797 0 50 JHAA COc1ccc(C(=O)N2CCCC(=O)N3CCCC[C@@H]3CCc3cccc(c3)OCC2)cn1 1857701761 OMNCGMUKZDZFEB-JOCHJYFZSA-N 451.567 3.719 0 50 JHAA COc1nc2c(cc1C(=O)N1CCCOc3cccc(c3)CC[C@@H]3CCCCN3C(=O)C1)CCC2 1857702476 CLCSMNLWRMEEOF-QFIPXVFZSA-N 477.605 3.818 0 50 JHAA O=C(c1ccccc1-n1cncn1)N1CCCC(=O)N2CCCC[C@H]2CCc2cccc(c2)OCC1 1857704943 MCFIRYWPNZKZOD-QHCPKHFHSA-N 487.604 3.896 0 50 JHAA O=C(NC(=S)Nc1ccc(S(=O)(=O)N2CCCC2)cc1)c1ccc(Cl)cc1Cl 675606 YYLODGVFZBBMGN-UHFFFAOYSA-N 458.392 3.905 0 50 JHAA O=C1[C@@H]2ON(c3ccccc3)[C@H](c3ccccn3)[C@H]2C(=O)N1c1ccc(Br)cc1 6142209 PXQSRQFGAHTJNW-VAMGGRTRSA-N 450.292 3.895 0 50 JHAA CCn1c(CNC(=O)c2ccccc2OC)nnc1SCC(=O)Nc1ccc(C)c(C)c1 9263824 DMEIPBKPEWWDIF-UHFFFAOYSA-N 453.568 3.584 0 50 JHAA CCOc1ccc(CN2CCC([C@]3(CC)NC(=O)N(C[C@@H]4COc5ccccc5O4)C3=O)CC2)cc1 11871728 SPJYUJCZMHXXGD-LXFBAYGMSA-N 493.604 3.838 0 50 JHAA Cc1ccccc1-n1cc(CN(C)C2CCN(c3ccc(C(=O)N4CCC[C@H](O)C4)cc3)CC2)cn1 11880448 GMNPRKRDGMBZIN-MHZLTWQESA-N 487.648 3.878 0 50 JHAA O=C(C[C@]1(c2cccc(F)c2)CC(=O)N(Cc2cccnc2)C1=O)N1CC[C@@H](c2ccc(F)cc2)C1 12152400 HCMMIDGMLHIRGH-LYZGTLIUSA-N 489.522 3.963 0 50 JHAA COC(=O)[C@@H]1CCCCN1Cc1nc(N(C)Cc2ccc(OC)c(OC)c2)c2ccccc2n1 12162214 XUSZRVPEHCFJHS-NRFANRHFSA-N 464.566 3.811 0 50 JHAA COCC(=O)Nc1cc(C(=O)N[C@H](c2ccccn2)C(F)(F)F)c2c(c1)nc(C1CCC1)n2C 12241818 KZWZRQSXEAFCHR-HXUWFJFHSA-N 475.471 3.854 0 50 JHAA Cc1c(C(=O)NC23CC4CC(CC(C4)C2)C3)sc2ncnc(NC[C@H]3CCS(=O)(=O)C3)c12 15067788 WBXIWRZJDBLXSZ-KWJFTMPMSA-N 474.652 3.545 0 50 JHAA Cc1nonc1CN[C@H]1CCc2c(sc3ncn(Cc4cccc(C(F)(F)F)c4)c(=O)c23)C1 19958495 DFNFPEQZKOSUIE-HNNXBMFYSA-N 475.496 3.864 0 50 JHAA COc1cc(=O)n2c(c1C(=O)N(C)Cc1nccs1)CCN(Cc1cc3ccccc3s1)CC2 23128980 ZQCCDTFXPYYATC-UHFFFAOYSA-N 494.642 3.859 0 50 JHAA Cc1ccc(C(=O)N[C@@H](N2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)C(Cl)(Cl)Cl)cc1 136587942 CYHKENGJIPADSJ-KKVAFCGZSA-N 454.785 3.702 0 50 JHAA O=C(Cc1ccc2ccccc2c1)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O 169558195 IYVWBKAVHZILOI-SVBPBHIXSA-N 480.564 3.922 0 50 JHAA Cc1cc(C)cc(N2C[C@H](C(=O)Oc3cccc(N4C(=O)[C@@H]5[C@H]6C=C[C@@H]([C@@H]7C[C@H]67)[C@H]5C4=O)c3)CC2=O)c1 239174552 QFRZTGLMRZCAIU-FHRSFGDESA-N 496.563 3.819 0 50 JHAA CCCn1c(O)nc2cc(C(=O)Nc3nc4c(s3)CN(C(=O)OC(C)(C)C)CC4)ccc2c1=O 1774020791 SKCCDKMWKFQCQC-UHFFFAOYSA-N 485.566 3.514 0 50 JHAA COc1ccc(-c2cc(C(=O)N=c3ccn(Cc4ccncc4)[nH]3)n(-c3ccccc3)n2)cc1 2325704967 PPSLASJLHNBFPR-UHFFFAOYSA-N 450.502 3.862 0 50 JHAA C=CC(=O)Nc1ccc(C(=O)N2CCCC[C@H]2c2n[nH]cc2I)cc1 2325786916 ADZHRBPYCNCYDD-HNNXBMFYSA-N 450.280 3.506 0 50 JHAA CNC(=O)c1cc(Oc2ccc(NC(=O)NCc3cccc(-c4n[nH]c(C)n4)c3)cc2F)ccn1 2325873911 YLJUGRAVVLFRKQ-UHFFFAOYSA-N 475.484 3.788 0 50 JHAA COc1ccc(NC(=O)COc2ccc(S(=O)(=O)NC3CCCCC3)cc2Cl)cc1OC 1065592 HBYIQVODWZKGKD-UHFFFAOYSA-N 482.986 3.986 0 50 JHAA CCc1ccc(N(CC(=O)Nc2ccccc2C(=O)OC)S(=O)(=O)c2ccccc2)cc1 1147278 KKGWXCQUKXZLGQ-UHFFFAOYSA-N 452.532 3.870 0 50 JHAA CCOC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)sc2c1CCCC2 1194335 XQCNZZHKFWMOJY-UHFFFAOYSA-N 462.593 3.840 0 50 JHAA CCOc1ccc(CCNC(=O)CCCc2nnc3n(CC)c(=O)c4sccc4n23)cc1OCC 8591848 ACCOFCDLGINJFH-UHFFFAOYSA-N 497.621 3.605 0 50 JHAA CCC[C@@]1(C2CCN(C(=O)/C=C/c3ccccc3F)CC2)NC(=O)N(CC[C@H]2CCCN2C)C1=O 11782710 KIHGJCMJORNRQZ-ASRDETARSA-N 484.616 3.653 0 50 JHAA COc1ccc(CN2C(=O)c3cccc(N4CCC(C(=O)N5CCCCC5)CC4)c3C2=O)cc1 11787245 VQUHCDNRPMNNBT-UHFFFAOYSA-N 461.562 3.720 0 50 JHAA O=C(NCc1nccs1)c1nn(CC2CC2)c2c1CN(C(=O)c1sccc1Cl)CC2 14536413 GKZGSTAXGIZTRD-UHFFFAOYSA-N 462.000 3.593 0 50 JHAA COc1cc(CC(=O)N(CCN(C)C)Cc2cc3cccc(C)c3nc2N(C)C)cc(OC)c1OC 14954628 HLQJNYHXZTVHTR-UHFFFAOYSA-N 494.636 3.768 0 50 JHAA CC(C)N1C[C@@H](NCc2ccc3ccccc3c2)C[C@H]1C(=O)NCCc1ccc2c(c1)OCO2 20907356 HVWVZMLYCBAIJX-DQEYMECFSA-N 459.590 3.868 0 50 JHAA CCCN(Cc1nnc(-c2cccs2)o1)C(=O)CN1CCN(Cc2nc3ccccc3s2)CC1 170133289 QYIGALJVEUTEIQ-UHFFFAOYSA-N 496.662 3.964 0 50 JHAA Cc1ccc(N2C[C@H](C(=O)Oc3cccc(N4C(=O)[C@@H]5[C@H]6C=C[C@@H]([C@@H]7C[C@@H]67)[C@H]5C4=O)c3)CC2=O)cc1 239433305 XMPUUVORNXDGFY-ZFLCLPJZSA-N 482.536 3.511 0 50 JHAA CC[C@H](NC(=O)Nc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)OC)C2)cc1)c1ccc(C)c(F)c1 1875326889 QLKWMYHFGBMIDZ-AVRDEDQJSA-N 491.585 3.981 0 50 JHAA COC(=O)c1cccc(S(=O)(=O)Nc2cc(C3CCCCC3)nn2C)c1Br 1875335789 HJSPJRJLQGOZAE-UHFFFAOYSA-N 456.362 3.818 0 50 JHAA O=C(Nc1cccc(C(=O)Nc2ccc(Cl)cn2)c1)N[C@@H]1CN(Cc2ccccc2)CC[C@H]1CO 2325850144 NHHWWCRMIQGBSR-NZQKXSOJSA-N 493.995 3.992 0 50 JHAA CC(C)(c1ccncc1)[C@@H](C(=O)Nc1ccccc1)N(C(=O)c1ccsc1)[C@@H]1CNC(=O)OC1 2325850561 BKNZQUYJCUBOAI-NHCUHLMSSA-N 478.574 3.679 0 50 JHAA COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(OC)c(OC)c2)c2ccccc2)cc1 653176 SFCJFJONUUUCIF-UHFFFAOYSA-N 456.520 3.546 0 50 JHAA COc1cc2c(Nc3ccc(Br)cc3F)ncnc2cc1OCCn1ccnn1 1490292 YBTGTVGEKMZEQX-UHFFFAOYSA-N 459.279 3.954 0 50 JHAA in-man CCc1ccc(N(CC(=O)NCCc2ccc(OC)c(OC)c2)S(=O)(=O)c2ccccc2)cc1 2815155 ZMQDJXLLQJKIPN-UHFFFAOYSA-N 482.602 3.820 0 50 JHAA COC(=O)c1ccc(N2CCN(C)CC2)c(NC(=O)c2cc(Cl)c(OC)c(Cl)c2)c1 10078313 FIZJNFMBYXNJFM-UHFFFAOYSA-N 452.338 3.793 0 50 JHAA CC[C@H](NC(=O)C[C@@]1(c2ccccc2C)CC(=O)N(CCCOC)C1=O)c1nc2cc(C)ccc2[nH]1 11789542 JJHIFVUJOHJVNI-KMRXNPHXSA-N 490.604 3.871 0 50 JHAA CCNC(=O)c1cn(CCc2ccccc2)cc(C(=O)N(C)Cc2nc3ccccc3s2)c1=O 11911249 TWLIMMYKYVPKRM-UHFFFAOYSA-N 474.586 3.723 0 50 JHAA CCOC(=O)[C@@H]1CCCN(C(=O)c2cnn(-c3nccc(-c4cc(C)sc4C)n3)c2COC)C1 12165379 UGUUFOTWGPTWAO-QGZVFWFLSA-N 483.594 3.569 0 50 JHAA CN(C)CCCN1C(=O)N[C@](Cc2ccc(F)cc2)(C2CCN(CCc3ccccc3)CC2)C1=O 12165587 XFHBHYJAYURGNN-MUUNZHRXSA-N 480.628 3.565 0 50 JHAA COCCN(C(=O)c1cnn(-c2nccc(-c3ccc(OC)c(F)c3)n2)c1C1CC1)C(C)C 12210318 LDIFABAUWDJXNX-UHFFFAOYSA-N 453.518 3.851 0 50 JHAA Cn1c(CN2CCC3(CC2)C(=O)N(Cc2ccccn2)C(=O)N3Cc2ccccc2)nc2ccccc21 14743999 RHTABWISFQZPBR-UHFFFAOYSA-N 494.599 3.968 0 50 JHAA O=C1CS[C@@]2(C(=O)N(CN3CCN(Cc4ccccc4)CC3)c3ccccc32)N1c1ccccc1 20038502 WDSQCSGKOIUFLG-NDEPHWFRSA-N 484.625 3.741 0 50 JHAA C[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(C(=O)O[C@H](C)C(=O)N(C)c3ccccc3)cc2)C1 229568473 MCBCTGFAIOURKA-GUDVDZBRSA-N 458.580 3.562 0 50 JHAA N=C1C(c2nc(-c3ccc(Br)cc3)cs2)=C(O)CN1CCCN1CCOCC1 252490798 LBFGGMYVHMNCLN-UHFFFAOYSA-N 463.401 3.857 0 50 JHAA COc1ccc([C@H]2[C@@H](C(=O)NC[C@@H]3CCCN4CCCC[C@H]34)c3ccccc3C(=O)N2C)cc1 253411214 OILQJUJLILEBSB-QKDIEKDRSA-N 461.606 3.986 0 50 JHAA biogenic C[C@@]1(c2ccc3ccccc3c2)NC(=O)N(CC(=O)N2CCC[C@H]2c2ccc3c(c2)OCO3)C1=O 728305585 CLPJLNCRPPVPLU-IDISGSTGSA-N 471.513 3.699 0 50 JHAA COc1cccc(OCC(=O)N2CCCOc3cccc(c3)CC[C@H]3CCCCN3C(=O)C2)c1 1857702353 JYZJCCKBMFSWKR-JOCHJYFZSA-N 466.578 3.699 0 50 JHAA Cc1ccc2c(c1)C(=O)NCCN(C(=O)c1c(C)sc3ccccc13)CCCC(=O)NCCO2 1857708643 FJLDXPSCDIEXQK-UHFFFAOYSA-N 479.602 3.679 0 50 JHAA Cc1c[nH]c2ncc(C(=O)N[C@@H]3[C@@H](CNc4cc(=O)n5ccccc5n4)CCC34CCC4)cc12 1875360859 MMAIWQALRNQBHS-UZUQRXQVSA-N 456.550 3.670 0 50 JHAA COc1ccc([C@@H](CC(=O)O)NC(=O)c2nnn(-c3ccccc3)c2C(F)F)cc1Br 2325877770 ZMIMLFNKNVPAKN-CQSZACIVSA-N 495.280 3.922 0 50 JHAA C[C@@H]1CCc2c(sc(NC(=S)NC(=O)c3ccc(Br)cc3)c2C(N)=O)C1 1195428 VJWMPLHLFVBIEN-SECBINFHSA-N 452.399 3.861 0 50 JHAA COc1ccc(CCNC(=O)CN(c2cccc(C)c2C)S(=O)(=O)c2ccccc2)cc1 2976061 FMXDSSPZRDYWLT-UHFFFAOYSA-N 452.576 3.866 0 50 JHAA biogenic COc1ccc(OC)c(NC(=O)c2c(NC(=O)CNCc3ccco3)sc3c2CCC3)c1 6552866 HFLPYINSTNSLOA-UHFFFAOYSA-N 455.536 3.828 0 50 JHAA COc1ccc(C[C@@]2(CCC(=O)N[C@H](CCn3ccnc3)c3ccccc3)CCC(=O)N2)c(F)c1 11789495 PLJWAWNAJPGXGQ-SHQCIBLASA-N 478.568 3.950 0 50 JHAA Cc1cc(=O)c(C(=O)NCC[C@H]2CCCN2C)c(CCc2ccccc2)n1Cc1ccncc1 12097358 LUTZIFNFNPRNEH-XMMPIXPASA-N 458.606 3.599 0 50 JHAA O=c1nc2s/c(=C/c3cn(-c4ccccc4)nc3-c3cccs3)c(=O)n2nc1Cc1ccccc1 13551738 BHJZSERIPIEJBC-PXLXIMEGSA-N 495.589 3.564 0 50 JHAA O=C1N[C@](Cc2ccc(F)cc2)(C2CCN(Cc3ccc(CO)o3)CC2)C(=O)N1C1CCCC1 14881628 VDOAIFPDRTXNMW-AREMUKBSSA-N 469.557 3.599 0 50 JHAA COC(=O)c1cc(CNC(=O)Cn2ccc(C)n2)cc(NC(=O)C2(c3ccc(Cl)cc3)CC2)c1 14981734 SRZQZCXETSRHJZ-UHFFFAOYSA-N 480.952 3.618 0 50 JHAA CCOc1ccc(NS(=O)(=O)c2ccc(OCC(=O)N3CCN(c4ccccc4)CC3)cc2)cc1 16426203 YDEANVQBNCMXOB-UHFFFAOYSA-N 495.601 3.614 0 50 JHAA CCc1ccc(NC(=O)C(=O)NCC2CCN(C(=O)c3ccc(Br)cc3)CC2)cc1 22298606 HQRPECISBWMRBZ-UHFFFAOYSA-N 472.383 3.619 0 50 JHAA CCc1nn2c(nnc3c(=O)n(NC(=O)c4ccccc4Cl)ccc32)c1-c1ccc(F)cc1 40391768 GQCKQZZHEOUEOU-UHFFFAOYSA-N 462.872 3.845 0 50 JHAA COc1ccc2c(c1)C(=O)N(Cc1ccco1)C(=O)/C2=C/Nc1c(C)n(C)n(-c2ccccc2)c1=O 95364945 NVWFNGRWBYLOQL-HZHRSRAPSA-N 484.512 3.722 0 50 JHAA O=C(Nc1ccc(Cl)cc1)C1CCN(C(=O)c2nnn3c2CO[C@H](c2ccc(F)cc2)C3)CC1 263617167 MKXDUVZTEWZART-NRFANRHFSA-N 483.931 3.833 0 50 JHAA O=C(C[C@H]1NC(=O)N(CCc2c[nH]c3ccccc23)C1=O)N[C@H]1CCCc2c1[nH]c1ccccc21 409414260 JOOJOZDCGSIAAE-XZOQPEGZSA-N 469.545 3.696 0 50 JHAA CCOC(Cn1ncc(C(=O)Nc2cc(C(=O)Nc3ccccc3)ccc2C)c1N)OCC 1464223236 RAYYBFVRBVUOLN-UHFFFAOYSA-N 451.527 3.677 0 50 JHAA COc1cc(/C=c2/s/c(=C\C(=O)c3ccc(Cl)cc3)nc2O)ccc1OCC(F)(F)F 1875258558 YMNLPTNRKTZUFM-LRPCQRGVSA-N 469.868 3.944 0 50 JHAA COc1ccc(N(C(=O)[C@@H]2C[C@H]2c2ccc(Br)cc2)[C@H]2CCS(=O)(=O)C2)cc1 2325819573 JQUXEILRNIHNBA-YSIASYRMSA-N 464.381 3.782 0 50 JHAA Cc1cnn(C2CCN(C(=O)C3CCN(S(=O)(=O)c4c(Cl)cccc4Cl)CC3)CC2)c1 2325820188 FEAVCEGYISZQTF-UHFFFAOYSA-N 485.437 3.763 0 50 JHAA O=S1(=O)CCC[C@@H](NS(=O)(=O)c2cnc(-c3ccc(F)cc3)s2)c2ccccc21 2325879024 FUNWQBXSSSAHRU-MRXNPFEDSA-N 452.554 3.536 0 50 JHAA Cc1nn(C)c(C)c1CN(C)C(=O)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@@H](c1ccc3c(c1)OCO3)N2 884729 BIBYTGKUHJBNRO-OXJNMPFZSA-N 490.486 3.895 0 50 JHAA CN(C)C(=O)N[C@H](NC(=S)Nc1ccccc1I)C(Cl)(Cl)Cl 3130748 QNNBRBHCBRDTRW-VIFPVBQESA-N 495.601 3.545 0 50 JHAA CCCC(=O)N1CCN(c2ccc(NC(=O)COc3ccc(Br)cc3)cc2)CC1 4121034 FLMWTWBQLPGHIC-UHFFFAOYSA-N 460.372 3.915 0 50 JHAA O=C(c1ccc2c(c1)CCN2S(=O)(=O)c1ccccc1)N1CCN(c2ccc(F)cc2)CC1 8613941 LXZNHKCNAWOBRI-UHFFFAOYSA-N 465.550 3.540 0 50 JHAA COCCN1C(=O)N[C@](Cc2ccc(F)cc2)(C2CCN(Cc3cc(C)cc(C)c3)CC2)C1=O 11963300 QWBUDQZNQAATEM-HHHXNRCGSA-N 467.585 3.834 0 50 JHAA O=C(NC1CCCCC1)c1cn(C2CC2)cc(C(=O)N2CCN(c3ccccc3Cl)CC2)c1=O 12056679 XKDNSXWSODOQCY-UHFFFAOYSA-N 483.012 3.862 0 50 JHAA CN(Cc1n[nH]c2c1CCCC2)C(=O)C[C@@]1(c2cccc(C(F)(F)F)c2)CC(=O)N(C2CC2)C1=O 12150833 ONJHGBFZSOMZHK-DEOSSOPVSA-N 488.510 3.515 0 50 JHAA CC[C@@H]1CCCCN1C(=O)[C@H]1CCCN(c2cccc3c2C(=O)N(CCn2nc(C)cc2C)C3=O)C1 12182895 QZPZALPYMJMHQU-FCHUYYIVSA-N 491.636 3.804 0 50 JHAA Cc1cnc(-n2ncc(C(=O)N(C)C[C@@H]3COCCO3)c2-c2cccs2)nc1-c1ccc(F)cc1 12212766 LOUHTQLUWGLQHF-LJQANCHMSA-N 493.564 3.993 0 50 JHAA O=C(CC1=CCCCC1)N1CCc2c(c(C(=O)N3CCOCC3)nn2CCCc2ccccc2)C1 14540029 JIGUWNHFSHZSNQ-UHFFFAOYSA-N 476.621 3.764 0 50 JHAA O=C(C(=O)N1CCc2c(cc(-c3cccc(F)c3)c(=O)n2CCN2CCCCC2)C1)c1ccccc1 14540072 WGEQPZMVQKIZEV-UHFFFAOYSA-N 487.575 3.908 0 50 JHAA COc1ccc(C[C@]2(CCC(=O)N[C@@H](c3ccccn3)C(F)(F)F)CCC(=O)N2)c(F)c1 14886385 VQSPQSHXZQTCNU-SFTDATJTSA-N 453.436 3.621 0 50 JHAA CC[C@@H]1CCCCN1C(=O)c1cn(Cc2cccc(OC)c2)cc(C(=O)NCC(C)C)c1=O 15072376 JWHPHAKODJMRIO-HXUWFJFHSA-N 453.583 3.696 0 50 JHAA CC1CCN(S(=O)(=O)c2ccc(C(=O)N3CCN(c4cccc(Cl)c4)CC3)cc2)CC1 15441278 RAGAHGGQUOORLA-UHFFFAOYSA-N 462.015 3.723 0 50 JHAA O=C(c1ccc(Cl)cc1)[C@@H]1[C@@H]2C(=O)N(C[C@@H]3CCCO3)C(=O)[C@@H]2[C@@H]2C=Cc3ccccc3N21 138690475 COKPZRLPVOQTPL-CFNVJGFXSA-N 462.933 3.587 0 50 JHAA O=C1[C@H]2[C@@H]3C=C[C@@H]([C@@H]4C(=O)N(c5cccc(Cl)c5)C(=O)[C@H]34)[C@H]2C(=O)N1c1cccc(Cl)c1 245326470 KQWLFFVSDSKMKL-XETNVZRVSA-N 467.308 3.721 0 50 JHAA Cc1c(C(=O)N2CCN(C(=O)[C@H](C)Oc3cc(Cl)cc(Cl)c3)[C@H](C)C2)nnn1C(C)C 2325828533 JXBCPIGMOPWVAV-HIFRSBDPSA-N 468.385 3.615 0 50 JHAA COc1ccccc1NC(=O)C1=C(C)Nc2ncnn2[C@H]1c1cc(Br)c(O)c(OC)c1 940470 RWKYNPGLHQSBME-SFHVURJKSA-N 486.326 3.691 0 50 JHAA Cc1cc(Nc2cc(N3CCN(C)CC3)nc(Sc3ccc(NC(=O)C4CC4)cc3)n2)[nH]n1 3820040 GCIKSSRWRFVXBI-UHFFFAOYSA-N 464.599 3.503 0 50 JHAA investigational COc1ccc(CN2C(=O)c3cccc(N4CCN(Cc5ccc6c(c5)OCO6)CC4)c3C2=O)cc1 11789056 YTKADSXUEUKAMO-UHFFFAOYSA-N 485.540 3.542 0 50 JHAA CC(C)CCn1nc(C(=O)N2CCOCC2)c2c1CCN(C(=O)CCc1nc3ccccc3s1)C2 14530369 CDDXPKIBFDXMBO-UHFFFAOYSA-N 495.649 3.529 0 50 JHAA CCOC(=O)c1nn(Cc2ccccc2)c2c1CN(Cc1ccc(Sc3nncn3C)o1)CC2 14731527 DGYSBBMVQAWHGP-UHFFFAOYSA-N 478.578 3.539 0 50 JHAA COc1ccccc1CNC(=O)CN(c1cc(Cl)ccc1OC)S(=O)(=O)c1ccccc1 16228432 SBOZPAAOPJGKKH-UHFFFAOYSA-N 474.966 3.869 0 50 JHAA O=S(=O)(N[C@@H]1CCCC[C@H]1N1CCN(c2ccccc2F)CC1)c1ccc(Cl)cc1 58085863 FFNDTDNFSMPSTD-IFMALSPDSA-N 451.995 3.891 0 50 JHAA CCNC1(C(N)=O)CN(c2nc(C)nc3c(-c4ccc(Cl)cc4)c(-c4ccccc4Cl)nn23)C1 59181534 XJFUIILGVMOOHV-UHFFFAOYSA-N 496.402 3.727 0 50 JHAA O=C(c1ccc(Cn2ccn3nc4c(c3c2=O)CCCC4)cc1)N1CCN(c2ccccc2F)CC1 169779626 IFSKZVDQNRENAF-UHFFFAOYSA-N 485.563 3.525 0 50 JHAA CS(=O)(=O)Nc1ccc(C2=NN(S(=O)(=O)c3cccc(F)c3)[C@@H](c3ccc(F)cc3)C2)cc1 170618161 VXJNTPIWKKVIOK-JOCHJYFZSA-N 491.541 3.876 0 50 JHAA Cc1cc(C)c2c(c1)[C@]1(C(=O)N2)[C@@H]2C(=O)N(c3cccc4ccccc34)C(=O)[C@H]2[C@@H]2CCCN21 248336140 NZYCMCCCVXKSJG-KKQCDPINSA-N 451.526 3.888 0 50 JHAA NC(=O)CSc1nnc(COc2cccc3cccnc23)n1-c1cccc(C(F)(F)F)c1 938832 LPABABAQVYVZMW-UHFFFAOYSA-N 459.453 3.991 0 50 JHAA COc1ccc(C(=O)N2CCC(C(=O)Nc3ccc(I)cc3)CC2)cc1 1158882 PSBMWIIXIRIPHM-UHFFFAOYSA-N 464.303 3.791 0 50 JHAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(C)cc3)c(=O)n2[C@H]1c1ccc(SC)cc1 2680743 GNEFRFWTEVEZPR-PZHBDVNGSA-N 464.612 3.829 0 50 JHAA COc1cccc(CNc2ncnc3sc(C(=O)N4CCC(N5CCC(O)CC5)CC4)c(C)c23)c1 11971177 KIGAQKLAILEWMB-UHFFFAOYSA-N 495.649 3.682 0 50 JHAA COc1ccccc1CCC(=O)Nc1cnn(CC(=O)N2CCC(Cc3ccccc3)CC2)c1 12055637 QQOMBXMBCOASCA-UHFFFAOYSA-N 460.578 3.944 0 50 JHAA CCc1noc(C)c1C(=O)N1CCC(n2nccc2NC(=O)CCOc2ccccc2)CC1 12201822 SQAISMFNXYMDSR-UHFFFAOYSA-N 451.527 3.627 0 50 JHAA Cc1ccccc1CC(=O)N1CCC([C@@]2(c3cccnc3)NC(=O)N(Cc3ccsc3)C2=O)CC1 12245761 HMTSIXGSJGFKAO-MHZLTWQESA-N 488.613 3.880 0 50 JHAA O=C(O)CCCCCC[C@@H]1C(=O)N(Cc2ccccc2)C(=O)N1NC[C@@H](O)C1CCCCC1 13884902 YZJVWSKJHGEIBL-FGZHOGPDSA-N 459.587 3.690 0 50 JHAA in-vitro COCC(=O)N(C)[C@H](Cc1ccc(F)cc1)C1CCN(C(=O)c2cnn(-c3ccccc3)c2)CC1 14951031 XLKPVZCJNFLAIK-RUZDIDTESA-N 478.568 3.580 0 50 JHAA O=C(COc1ccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)cc1)NCc1ccccn1 16475230 UQSBQLBHPCBIPF-UHFFFAOYSA-N 465.453 3.596 0 50 JHAA C[C@@H]1CN(C[C@H]2CCCN2C(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCCCC3)c2)C[C@@H](C)O1 227603845 VWZKUCWLKSSCDV-SFHLNBCPSA-N 498.089 3.619 0 50 JHAA CCOC(=O)c1ccc(NC(=O)c2ccc(N3C(=O)[C@H]4[C@H]5C=C[C@@H]([C@H]6C[C@H]65)[C@H]4C3=O)cc2)cc1 239174444 QATWKUKLSGMGPA-PPMYUTJDSA-N 456.498 3.673 0 50 JHAA Cc1ccc(N2C[C@H](C(=O)Oc3cccc(N4C(=O)[C@H]5[C@H]6C=C[C@@H]([C@H]7C[C@H]76)[C@H]5C4=O)c3)CC2=O)cc1 239433302 XMPUUVORNXDGFY-RGNHMLESSA-N 482.536 3.511 0 50 JHAA COc1ccc([C@H](CC(=O)NCCc2nc(-c3ccco3)no2)c2cc3c(cc2O)OCO3)cc1 824655198 XLUNHTIOHWGVCU-KRWDZBQOSA-N 477.473 3.653 0 50 JHAA biogenic Cc1nn(C)c2nc(-c3ccccc3)cc(C(=O)N[C@@H]3CCCN(C(=O)c4ccccc4)C3)c12 1318125213 ZRBWEWWBPDOROX-OAQYLSRUSA-N 453.546 3.978 0 50 JHAA CC(=O)Nc1cc(NC(=O)NCC[C@H]2CN(c3ncnc4n[nH]cc34)c3ccccc32)ccc1F 1875288134 OPKOEMMFDZAOMH-HNNXBMFYSA-N 474.500 3.898 0 50 JHAA CC(C)(C(=O)O)c1cn(CCCCCCC(=O)N2CCN(Cc3ccc(F)cc3Cl)CC2)nn1 1875354415 UYYBOCCGFUARGW-UHFFFAOYSA-N 494.011 3.728 0 50 JHAA CCOc1ccc(N(CC(=O)Nc2ccc(OC)cc2OC)S(=O)(=O)c2ccccc2)cc1 786757 SRZSJGIQQLMXAR-UHFFFAOYSA-N 470.547 3.937 0 50 JHAA CCOC(=O)C1=C(CSc2nc3ccccc3c(=O)n2C)N(CC)C(=O)N[C@H]1c1ccccc1 2732857 UOOVUJUUQUDWKR-NRFANRHFSA-N 478.574 3.629 0 50 JHAA COc1cccc(N(CC(=O)NCCc2ccc(OC)c(OC)c2)S(=O)(=O)c2ccc(C)cc2)c1 2982458 WWYZIOWNQYHCTO-UHFFFAOYSA-N 498.601 3.575 0 50 JHAA CSc1ccc2cc(CN(C)Cc3nnc(C)o3)c(=O)n(C[C@@H]3COc4ccccc4O3)c2c1 11963170 LOMMNFMKJIJTKY-LJQANCHMSA-N 478.574 3.887 0 50 JHAA Cc1[nH]c2c(C(=O)N3CCc4c(c(C(=O)NCc5ccccn5)nn4CC4CC4)C3)cccc2c1C 14535318 DFLWXKLGCRKNHX-UHFFFAOYSA-N 482.588 3.915 0 50 JHAA COCc1ccc(C(=O)NCc2nnc3n2CCN(CCC2=C(C)CCCC2(C)C)CC3)o1 14990181 ORHHYJYFOCBKIQ-UHFFFAOYSA-N 455.603 3.722 0 50 JHAA CCOc1cc(-c2noc(CCC(=O)NCc3ccco3)n2)cc(Br)c1OC 16488103 SLJBJONXINCWBW-UHFFFAOYSA-N 450.289 3.748 0 50 JHAA CCOc1ccccc1CN1CCc2nnc([C@H](C)NC(=O)c3cc(F)ccc3F)n2CC1 20600774 YBDBVLNCOGLQCW-INIZCTEOSA-N 455.509 3.504 0 50 JHAA CN(C)C(=O)c1nn(CC2CCCCC2)c2c1C[C@H](NC1[C@H]3CC4C[C@H]1CC(O)(C4)C3)CC2 244873065 WJLQROXCLVUFFM-VIXFFRHVSA-N 454.659 3.552 0 50 JHAA O=C(COc1ccc2c(c1)NC(=O)CC2)NC[C@@H](CN1Cc2ccccc2C1=O)c1ccccc1 1775942386 HBMBYNWCKSLTHI-QFIPXVFZSA-N 469.541 3.506 0 50 JHAA Cc1cc(C)n(CCC(=O)N2CCCOc3cccc(c3)CC[C@H]3CCCCN3C(=O)C2)n1 1857703382 JWZULACYANFIGG-HSZRJFAPSA-N 452.599 3.515 0 50 JHAA COc1ccccc1CNC(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(OC)c(OC)c1 678199 RERNDUVCEWFMQR-UHFFFAOYSA-N 484.574 3.533 0 50 JHAA O=C(Nc1cccc(I)c1)c1ccc2c(c1)C(=O)N(Cc1cccnc1)C2=O 692502 KEBRAKHBIRZUAH-UHFFFAOYSA-N 483.265 3.735 0 50 JHAA O=C(CN(c1cccc(Cl)c1Cl)S(=O)(=O)c1ccccc1)NCc1ccccn1 879178 WVDHHEUGUSBLJY-UHFFFAOYSA-N 450.347 3.900 0 50 JHAA COc1ccccc1CNC(=O)CN(c1ccccc1OC)S(=O)(=O)c1ccc(C)cc1 1150189 VWQCTBCYMDKFHA-UHFFFAOYSA-N 454.548 3.524 0 50 JHAA CC(C)(C)N1C(=O)c2ccc(C(=O)Nc3ccc(I)cc3C(=O)O)cc2C1=O 1201450 ZQTFWKNTWXIXQK-UHFFFAOYSA-N 492.269 3.636 0 50 JHAA CCOC(=O)c1ccc(-c2coc3cc(OC(=O)CNC(=O)OC(C)(C)C)ccc3c2=O)o1 2154195 IXYDGCZKFCEELM-UHFFFAOYSA-N 457.435 3.660 0 50 JHAA biogenic CCOC(=O)c1ccc(NC(=O)CN(CCc2ccccc2)S(=O)(=O)c2ccc(OC)cc2)cc1 10013800 NSVHEFVBMQEPHL-UHFFFAOYSA-N 496.585 3.744 0 50 JHAA COCC(=O)Nc1cc(C(=O)NCc2ccccc2OC)c2c(c1)ncn2CCc1ccccc1 11841993 FXPIKLMKIJKFDK-UHFFFAOYSA-N 472.545 3.803 0 50 JHAA Cc1cc(C(=O)NC[C@H]2CCC3(CCN(Cc4cccc(C(F)(F)F)c4)CC3)O2)n(C)n1 12023676 ICVSTDFPCWHPOA-LJQANCHMSA-N 450.505 3.691 0 50 JHAA CCOC(=O)N1CCC(NC(=O)c2cc(-c3cccc4ccsc34)cc(-n3cnnn3)c2)CC1 12158858 GCHNSHUCOWGUIM-UHFFFAOYSA-N 476.562 3.895 0 50 JHAA CC[C@@H]1CCCCN1C(=O)[C@@H]1CCCN(c2cccc3c2C(=O)N(CCn2nc(C)cc2C)C3=O)C1 12182884 QZPZALPYMJMHQU-FGZHOGPDSA-N 491.636 3.804 0 50 JHAA COC[C@@H](C)Nc1cnc2c(c1)c(NC(C)=O)c(C(=O)OC)n2CCc1c[nH]c2ccccc12 14541556 UVOGAPNEGKFNEG-OAHLLOKOSA-N 463.538 3.952 0 50 JHAA Cc1ncsc1CCn1nc(C(=O)NC2CC2)c2c1CCN(C(=O)c1sccc1Cl)C2 14742195 WPULPUHGPFMALK-UHFFFAOYSA-N 476.027 3.696 0 50 JHAA COc1ccc(OC)c2nc(N3CCC[C@@H](O)C3)c(CN(CCc3ccc(F)cc3)C(C)=O)cc12 19113349 ZWPAISZYJUTZGP-JOCHJYFZSA-N 481.568 3.943 0 50 JHAA O=C(c1ccc2c(c1)OCO2)N1CCC2(CC1)C[C@H]2C(=O)N1CCN(C/C=C/c2ccccc2)CC1 19812979 SDABAEFYQLUDAF-BSBODGDASA-N 487.600 3.515 0 50 JHAA COc1ccc(OC)c(NC(=O)C(=O)[C@@H](C(=O)c2ccccc2F)[C@H]2OC(=O)c3ccccc32)c1 100742155 SCYNTKUOZGLNSD-QPPBQGQZSA-N 477.444 3.761 0 50 JHAA COc1ccc(NC(=O)CN2C(=O)N[C@@H](c3ccc(Cl)cc3)C3=C2COC3=O)cc1Cl 169757840 LYJZDIGFJMAKCU-IBGZPJMESA-N 462.289 3.518 0 50 JHAA CCOC(=O)[C@H](C)[C@H]1c2cc(Br)ccc2OC(=O)[C@H]1C(=O)NCc1ccccc1 239433982 YVVFLOCXHXSUQX-ZNZDAUKMSA-N 460.324 3.584 0 50 JHAA O=C(Oc1ccc(Br)cc1)[C@H](Cc1ccccc1)N1C(=O)[C@@H]2[C@H]3CC[C@@H](C3)[C@H]2C1=O 244719255 LZWHZLYVMMOVQN-WPCMGHOJSA-N 468.347 3.997 0 50 JHAA COC(=O)C[C@H](c1ccccc1)c1oc(CN2CCc3cc(OC)c(OC)cc3C2)cc(=O)c1O 263585594 KKDMVJIICOZVRG-OAQYLSRUSA-N 479.529 3.616 0 50 JHAA biogenic O=C(CCn1c(O)nc2ccccc21)N1CCCOc2cccc(c2)CC[C@@H]2CCCCN2C(=O)C1 1857706354 GPGYBKBAZXZIRL-QFIPXVFZSA-N 490.604 3.757 0 50 JHAA CCNS(=O)(=O)c1ccc(NC(=O)c2cnn3c(C(F)F)cc(-c4ccccc4)nc23)cc1 1111472 SQSPFFMOFIIUTI-UHFFFAOYSA-N 471.489 3.884 0 50 JHAA CC(C)Cc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)NC(=O)c3ccccc3)cc2)cc1 1148415 DVDQFSKYYMNGBG-UHFFFAOYSA-N 472.588 3.805 0 50 JHAA COc1ccc(CCNC(=O)CN(c2ccccc2)S(=O)(=O)c2ccc(Cl)cc2)cc1 2814781 XAPBBSYLSQPOHP-UHFFFAOYSA-N 458.967 3.903 0 50 JHAA Cc1oc(-c2cccc(NC(=O)[C@H]3CCCN(C)C3)c2)nc1CNC(=O)Cc1ccc2c(c1)OCO2 11881013 AXDIEZGHEJSARW-FQEVSTJZSA-N 490.560 3.518 0 50 JHAA COc1ccc(F)c(C[C@@]2(CCC(=O)NCc3c[nH]nc3-c3ccc(F)cc3)CCC(=O)N2)c1 12099942 VELPUZFSTSCSIA-RUZDIDTESA-N 468.504 3.651 0 50 JHAA COCc1nc2cc(NC(=O)Cc3ccccc3)cc(C(=O)NC[C@H]3OCCc4ccccc43)c2n1C 12161510 HNGCKNOHTWBKLZ-RUZDIDTESA-N 498.583 3.945 0 50 JHAA CCOC(=O)C1=C(COc2ccc(Br)cc2)NC(=O)N[C@H]1c1ccc(OC)cc1 12412559 XREVWHSBXKPJKR-IBGZPJMESA-N 461.312 3.708 0 50 JHAA CC(C)NC(=O)c1cn(Cc2ccccc2)cc(C(=O)NCCc2ccccc2Cl)c1=O 12453630 MXQDTKQXSYBZGG-UHFFFAOYSA-N 451.954 3.661 0 50 JHAA COCCN1C(=O)N(CCc2ccccc2)C(=O)C12CCN(CC1=CC[C@H]3C[C@@H]1C3(C)C)CC2 14746704 MDPGWJUYLNYSKC-ZEQRLZLVSA-N 465.638 3.967 0 50 JHAA C[C@]1(C2CCN(C(=O)CCc3c[nH]c4ccccc34)CC2)NC(=O)N(Cc2ccc(F)cc2)C1=O 19225938 ZLEBSHVMEZZFJJ-HHHXNRCGSA-N 476.552 3.989 0 50 JHAA COc1ccccc1CCNC(=O)[C@@H]1C[C@@H](n2cnnn2)CN1Cc1ccc(-c2ccccc2C)cc1 64157921 HIEAKMOYPHQJLW-VPUSJEBWSA-N 496.615 3.832 0 50 JHAA CCOC(=O)C1=C(CN2CCN(c3ccc(C)cc3)[C@@H](C)C2)NC(=O)N[C@H]1c1ccccc1OCC 245247191 RFGUNPMDPIDTOY-FNZWTVRRSA-N 492.620 3.776 0 50 JHAA O=C(C[C@@H]1NC(=O)N(c2ccc(F)cc2)C1=O)NCc1cccc(COCc2ccccc2)c1 1875253255 MWCJMOSLQFELCQ-QHCPKHFHSA-N 461.493 3.674 0 50 JHAA CCc1[nH]nc(C(=O)NC[C@@H](NC(=O)c2c(F)cccc2OC)C2CCCCC2)c1Cl 1875322562 WTWAXMSQRRGEBY-MRXNPFEDSA-N 450.942 3.882 0 50 JHAA O=C(NCc1cc(Br)c[nH]1)NCc1ccccc1NS(=O)(=O)c1ccccc1 1875326682 HTFLKBAJFDMSDY-UHFFFAOYSA-N 463.357 3.577 0 50 JHAA O=C(O)C[C@H](Cc1cn(CC(F)(F)F)nn1)NC(=O)c1ccc(-c2cccc(F)c2)s1 1875355122 AUJQXUMVISJLCF-ZDUSSCGKSA-N 456.421 3.524 0 50 JHAA CCN1CCN(S(=O)(=O)c2ccc(Nc3nc(C(F)(F)F)nc4ccccc34)cc2)CC1 1875390556 FSYBLNQZEYADSD-UHFFFAOYSA-N 465.501 3.718 0 50 JHAA CC(C)NS(=O)(=O)c1ccc(OCC(=O)Nc2ccccc2Br)c(Cl)c1 1072721 IJDZFLHRZRZLGR-UHFFFAOYSA-N 461.765 3.807 0 50 JHAA Cc1ccc(NC(=O)CN2C(=O)S/C(=C\c3ccc(I)o3)C2=O)cc1 1145919 REDBHOMWKKURBG-JYRVWZFOSA-N 468.272 3.868 0 50 JHAA CCOC(=O)N1CCN(C(=O)c2cc3nc(-c4ccc(CC)s4)cc(C(F)(F)F)n3n2)CC1 2791727 QQYJWFXYCXHTCE-UHFFFAOYSA-N 481.500 3.953 0 50 JHAA CCOC(=O)c1c(NC(=S)NC(=O)c2c(Br)c(C)nn2C)sc2c1CC[C@@H](C)C2 8454607 MVCLMJQFLGZFJB-SECBINFHSA-N 499.456 3.981 0 50 JHAA Cc1ccc(C(=O)c2cn(CC(=O)Nc3ccc4c(c3)OCCO4)c3nc(C)ccc3c2=O)cc1 8598722 QMTDXSZKPAWAPI-UHFFFAOYSA-N 469.497 3.654 0 50 JHAA COc1ccc([C@@]2(CC(=O)N(C)Cc3ccc(OC)c(OC)c3)CC(=O)N(C3CCCC3)C2=O)cc1 11838470 OHAJPUVPSOWELQ-MUUNZHRXSA-N 494.588 3.700 0 50 JHAA COc1ccc(-c2cc(F)cc3c2O[C@H](CNC(=O)c2cccc(Cn4nc(C)cc4C)c2)C3)nn1 12099200 KTAFUXIJYCMSAM-QFIPXVFZSA-N 487.535 3.886 0 50 JHAA COCCSc1ncc(-c2cccc(OC)c2)c([C@H]2CCCN(C(=O)Cn3ccc(C)n3)C2)n1 12282815 SSCHMLQADSQHLY-FQEVSTJZSA-N 481.622 3.802 0 50 JHAA C[C@@H](NC(=O)c1ccc(F)cc1)c1nnc(SCC(=O)Nc2nc3ccccc3s2)n1C 12384003 KQWUAWMJLRSUDI-GFCCVEGCSA-N 470.555 3.786 0 50 JHAA CCOc1ccccc1-n1c(SCC(=O)Nc2ccc(Br)cc2)nc(O)cc1=O 13957308 OKTFREAVJPUXIA-UHFFFAOYSA-N 476.352 3.830 0 50 JHAA CCOC(=O)N1CCC(NC(=O)c2cnn(-c3nccc(-c4ccccc4OC)n3)c2C2CC2)CC1 15002409 OHGCOJLIDHIPQM-UHFFFAOYSA-N 490.564 3.566 0 50 JHAA C[C@H]1CCc2c(sc(NC(=O)CN3CCN(Cc4cccc5ccccc45)CC3)c2C(N)=O)C1 20568843 FWJBLGOCKSKIIN-SFHVURJKSA-N 476.646 3.881 0 50 JHAA Cc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3ccc4[nH]c([C@H]5CCCO5)nc4c3)C2)s1 247818027 FGMZPYGJDVTEIF-DNVCBOLYSA-N 474.608 3.824 0 50 JHAA COc1ccc2c3c1O[C@@H]1[C@]34CCN(C)[C@H](C2)[C@]42C=C[C@@]1(OC)c1c2c(O)c2ccccc2c1O 252494996 OKEAVKXCBCXNTC-XHUOMKRRSA-N 469.537 3.882 0 50 JHAA COc1ccc(-c2nc(Cn3ccn4nc(-c5ccc(F)cc5)c(CO)c4c3=O)c(C)o2)cc1 263615428 CIRUOYBJBZFODT-UHFFFAOYSA-N 460.465 3.815 0 50 JHAA Cc1ccc(C(=O)N[C@H](Cc2cccc(Cl)c2)C(=O)O)c(-n2cc([C@@H](C3CC3)N(C)C)nn2)c1 1875353729 DLYVHABAIMRTAA-NFBKMPQASA-N 481.984 3.668 0 50 JHAA O=C(N[C@@H]1CCCCC12CCN(C(=O)c1cncc3nc[nH]c13)CC2)[C@H]1CCc2ccccc21 1875359561 JDTZXIGJWOUEEA-NZQKXSOJSA-N 457.578 3.969 0 50 JHAA CCCC(=O)c1cn(CC(=O)N2CCCCNC(=O)C[C@@H]3CCCCN3CCC2)c2ccccc12 2100533732 XLOSYOQTOSSSDD-QFIPXVFZSA-N 480.653 3.997 0 50 JHAA CC(C)(C)c1ocnc1CNC(=O)c1ccc(Cn2cc(COc3cccc(O)c3)nn2)cc1 2325863504 LTSTVWRBMZIMMG-UHFFFAOYSA-N 461.522 3.827 0 50 JHAA O=C(CCc1ccc(S(=O)(=O)NCCc2ccccc2)cc1)Nc1ccc2c(c1)OCCO2 665970 XPLPXCULVJQDJG-UHFFFAOYSA-N 466.559 3.550 0 50 JHAA COc1ccc(S(=O)(=O)N(C)CC(=O)Nc2cc(C(F)(F)F)ccc2Cl)cc1C 1078404 GULKCCKPGWUSMD-UHFFFAOYSA-N 450.866 3.935 0 50 JHAA COC(=O)c1ccc(NC(=O)C2CCN(S(=O)(=O)c3cc(Cl)ccc3Cl)CC2)cc1 1129760 YVZVYCWFRWVBGC-UHFFFAOYSA-N 471.362 3.819 0 50 JHAA CN1C(=O)C[C@](CC(=O)N2CCN(c3ccccc3F)CC2)(c2ccc(-c3ccccc3)cc2)C1=O 11785884 BKAYKBHKAGMDIO-LJAQVGFWSA-N 485.559 3.858 0 50 JHAA CC[C@@]1(C2CCN(Cc3ccc(F)c(OC)c3)CC2)NC(=O)N(CCc2scnc2C)C1=O 11815960 KCUOSWVCBXRGEU-DEOSSOPVSA-N 474.602 3.755 0 50 JHAA CCC[C@]1(C2CCN(C(=O)c3ccc(N4CCCCC4)cc3)CC2)NC(=O)N(C[C@H]2CCCO2)C1=O 12034566 NXRFOGIEKQZWPY-UFHPHHKVSA-N 496.652 3.799 0 50 JHAA CC(C)n1cc(C(=O)NCc2ccccc2)c(=O)c(C(=O)NCC2(c3ccccc3)CCOCC2)c1 12279294 XZOIPSXWWAEDFH-UHFFFAOYSA-N 487.600 3.837 0 50 JHAA Cc1cc(C)n(-c2nc(OCC(F)(F)F)nc(N3CCN(C45CC6CC(CC(C6)C4)C5)CC3)n2)n1 12446112 SRXUSMFASHKITH-UHFFFAOYSA-N 491.562 3.706 0 50 JHAA COCCCNC(=O)CN(c1ccc(Cl)c(C(F)(F)F)c1)S(=O)(=O)c1ccccc1 13381935 VJBHTCPETCAQMC-UHFFFAOYSA-N 464.893 3.707 0 50 JHAA COC(=O)C1=C(C)N=c2s/c(=C/c3ccc(Cl)cc3Cl)c(=O)n2[C@@H]1c1ccccc1 13739503 FHEIAQXJHLNLTK-RPXHZFJKSA-N 459.354 3.715 0 50 JHAA CC(C)C1=NO[C@H](C(=O)N2CCc3c(cc(-c4cccc(F)c4)c(=O)n3CCN3CCCCC3)C2)C1 14537309 AXGIHUMTZXUKHF-SANMLTNESA-N 494.611 3.826 0 50 JHAA C[C@H](c1nccs1)N1C(=O)c2cccc(N3CCC[C@@H](C(=O)NC4CCCC4)C3)c2C1=O 15002343 LZJRGLMGEOTSRG-HZPDHXFCSA-N 452.580 3.776 0 50 JHAA C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)OCc1ccccc1 19892052 LVUGIFZELWWKLR-RDPSFJRHSA-N 460.530 3.772 0 50 JHAA O=C(c1cn(C2CCCC2)cc(C(=O)N2CCN(Cc3cccc(F)c3)CC2)c1=O)N1CCCCC1 20118899 UYKJXSJBWFXRFM-UHFFFAOYSA-N 494.611 3.687 0 50 JHAA O=C1NCCCC[C@@H]1N(Cc1ccc(OC2Cc3ccccc3C2)cc1)C(=O)c1cnn2cccnc12 20232373 BFIDCNFPNBQUCK-SANMLTNESA-N 495.583 3.587 0 50 JHAA Cc1ccc([C@@H](C)CCN2CCc3c(c(C(=O)N[C@H](C)c4ccccc4)nn3CCO)C2)o1 104368094 TYVDSMLCWJRTCC-AZUAARDMSA-N 450.583 3.820 0 50 JHAA C[C@@](NC(=O)c1ccc(C(=O)OCc2ccccc2)[nH]1)(C(N)=O)c1cccc(C(F)(F)F)c1 1294110883 MERBNUOZUSVCAP-QFIPXVFZSA-N 459.424 3.521 0 50 JHAA Cc1nc(C)c(Cn2cc(CN(C(=O)c3cc4occ(C(=O)O)c4[nH]3)C3CCCCC3)nn2)o1 1875353937 LDVGCDRZOQYDLM-UHFFFAOYSA-N 466.498 3.679 0 50 JHAA Cc1cccc(NC(=O)c2cc(NC(=O)[C@@H]3CC=CC[C@@H]3C(=O)O)ccc2N2CCOCC2)c1 1123868 ACWYHAKFRZJNKM-RTWAWAEBSA-N 463.534 3.689 0 50 JHAA O=C(COc1ccccc1)N[C@H](NC(=S)Nc1ccc(C(=O)O)cc1)C(Cl)(Cl)Cl 2913314 AQSRCLZLGCDJCT-MRXNPFEDSA-N 476.769 3.563 0 50 JHAA CC(=O)Nc1cc(C(=O)NCCCn2nnc3ccccc32)c2c(c1)nc(C)n2Cc1ccccc1 11783445 HHRCGMQDNPTHNU-UHFFFAOYSA-N 481.560 3.916 0 50 JHAA CCOC(=O)N1CCC(NC2CCN(c3ccc(CC(=O)NCc4ccccc4)cc3)CC2)CC1 12151835 QOQKVMBJHTUTBI-UHFFFAOYSA-N 478.637 3.725 0 50 JHAA CCN(CC)C(=O)[C@H]1CCCN(Cc2ccc3c(NC(=O)C4CC4)c(C(=O)OC)sc3n2)C1 12191454 ZGQORTKRGSEFQI-INIZCTEOSA-N 472.611 3.512 0 50 JHAA Cc1c(S(=O)(=O)N2CCC(n3cc(C(=O)N4CCCC4)nn3)CC2)sc2ccc(Cl)cc12 14978462 QBANJYJDJOKFJQ-UHFFFAOYSA-N 494.042 3.716 0 50 JHAA 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COc1ccc(S(=O)(=O)N(CC(=O)N2CCc3ccccc3C2)Cc2ccccc2)cc1C 1071800 AJWOIYQDYCCYFX-UHFFFAOYSA-N 464.587 3.779 0 50 JHAA COc1ccc(-n2c(SCC(=O)Nc3ccc4c(c3)OCCO4)nc3ccccc3c2=O)cc1 1088858 DQOKRFFQLNVLSB-UHFFFAOYSA-N 475.526 3.896 0 50 JHAA Cc1ccc(N(CC(=O)Nc2ccc3c(c2)OCCO3)S(=O)(=O)c2ccccc2)cc1C 2812571 GLHQLNVVSRYDCV-UHFFFAOYSA-N 452.532 3.909 0 50 JHAA COc1ccc(OC)c(N(CC(=O)NCCSC(C)(C)C)S(=O)(=O)c2ccc(C)cc2)c1 2988172 DAFUFYKOEUOERG-UHFFFAOYSA-N 480.652 3.855 0 50 JHAA CS(=O)(=O)c1ccc(-c2cccc3c2O[C@H](CNC(=O)c2ccccc2-n2cccn2)C3)cc1 12132864 HCYVVYNLKYPXHO-FQEVSTJZSA-N 473.554 3.676 0 50 JHAA COc1cccc(OC)c1C(=O)N[C@H](C)c1nnc(SCCOc2ccc(F)cc2)n1C 12244711 FEGNKDCOBKZDIV-CQSZACIVSA-N 460.531 3.634 0 50 JHAA COc1ccc(CNC(=O)[C@H]2CC(=O)N(c3ccc(OCC(=O)N4[C@@H](C)CCC[C@H]4C)cc3)C2)cc1 12470471 NJDZDYYVACHNJC-VWPQPMDRSA-N 493.604 3.533 0 50 JHAA COc1ccc([C@H]2C[C@H](C(F)(F)F)n3nc(C(=O)NCCCn4ccnc4)cc3N2)cc1OC 12846102 DMRAFMLFNLCGNI-DNVCBOLYSA-N 478.475 3.577 0 50 JHAA Cc1ccc(-c2ccnc(-n3ncc(C(=O)N4CCC(N5C[C@H](C)O[C@H](C)C5)CC4)c3C3CC3)n2)o1 15009130 MUIGYCQOUOPPOM-KDURUIRLSA-N 490.608 3.822 0 50 JHAA CCOC(=O)c1ccc(NC(=O)C[C@H]2C(=O)N(c3ccccc3)C(=O)N2Cc2ccccn2)cc1 16382871 PSSBADFEABNJIA-QFIPXVFZSA-N 472.501 3.625 0 50 JHAA CCOC(=O)C1=CN(C[C@H]2CCCO2)C=C(C(=O)OCC)C1c1cccc(OC)c1OC(C)C 16447495 QMUDKUVTWRXVQQ-GOSISDBHSA-N 473.566 3.955 0 50 JHAA CC(=O)N1CCN(Cc2ccc3c(c2)CN(C(=O)c2csc(-c4cccs4)n2)CCO3)CC1 20915210 IARDUFFUUQYJGP-UHFFFAOYSA-N 482.631 3.571 0 50 JHAA O=C1[C@@H]2[C@@H]3CCCN3[C@]3(C(=O)Nc4ccc(Cl)cc43)[C@@H]2C(=O)N1c1ccc2ccccc2c1 229899931 NADAMMMMTDIMII-MSZDEVHKSA-N 457.917 3.924 0 50 JHAA COC(=O)c1cc(O)cc(C(=O)N2CCCOc3cccc(c3)CC[C@@H]3CCCCN3CC2)c1 1857701071 LNTAQSPKSQPISQ-QHCPKHFHSA-N 466.578 3.891 0 50 JHAA CCCOc1ccc2[nH]cc(CCNC(=O)NCc3cccc(OCC(=O)NCC)c3)c2c1 1875316374 MFLCSKOGJNJQCG-UHFFFAOYSA-N 452.555 3.514 0 50 JHAA CCc1nnc(NC(=O)[C@H](C)[C@@H](C)N=c2[nH]c(C(F)(F)F)nc3ccc(OC)cc23)s1 2325862565 ZGDFJXLVIXCSCJ-NXEZZACHSA-N 454.478 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480.314 3.800 0 50 JHAA COc1cc2c(cc1OC)[C@@H](NC(=O)CC1(c3oc(C)cc(=O)c3O)CCSCC1)CC2 1776111566 BATDTFNRUZKVSH-KRWDZBQOSA-N 459.564 3.630 0 50 JHAA Cn1ccnc1[C@@H](NC(=O)c1cnc2sc(Cc3ccccc3)cn2c1=O)c1ccc(F)cc1 1875255515 NFCIVQLUCRRTGT-NRFANRHFSA-N 473.533 3.739 0 50 JHAA CCN(C(=O)Nc1ccc(C(=O)OC[C@@H]2CCCN2C(=O)OC(C)(C)C)cc1)[C@H]1CCN(C)C1 1875326047 YPVHJPUIPXMMCI-SFTDATJTSA-N 474.602 3.801 0 50 JHAA COc1ccc(-c2csc(NC(=O)[C@H](C)N3CCC[C@H](c4n[nH]cc4NC(C)=O)C3)n2)cc1 1875327082 YVZGLPXADLQUQT-YOEHRIQHSA-N 468.583 3.707 0 50 JHAA Cc1[nH]c2ncnc(N3C[C@]45CCCC[C@]4(CN(C(=O)c4ccc6n[nH]cc6c4)C5)C3)c2c1C 1875358936 NRQWZTITNDRCSN-WMPKNSHKSA-N 455.566 3.974 0 50 JHAA CC(C)c1ccc(NC(=O)C(=O)N2CCN(C(=O)c3ccc(F)cc3)CC2)c(Br)c1 2325819557 IYWKUDBCDDPOIQ-UHFFFAOYSA-N 476.346 3.635 0 50 JHAA Cc1ccc(N(CC(=O)N2CCN(c3ccccc3)CC2)S(=O)(=O)c2ccc(C)cc2)cc1 656692 NRKSUSBXWBXDNT-UHFFFAOYSA-N 463.603 3.848 0 50 JHAA CCOC(=O)c1c(NC(=O)c2cc(C(F)(F)F)nn2C)sc(C(=O)N(CC)CC)c1C 2752064 XIHSIAKNMGNCEB-UHFFFAOYSA-N 460.478 3.720 0 50 JHAA Cc1nn(C)c(C)c1CNC(=O)c1cc2nc3c(c(C(F)(F)F)n2n1)CCc1ccccc1-3 2753618 OZFQPEADDVARTP-UHFFFAOYSA-N 454.456 3.794 0 50 JHAA CN[C@H](C(=O)N[C@H](C(=O)N(C)[C@H](/C=C(\C)C(=O)O)C(C)C)C(C)(C)C)C(C)(C)c1ccccc1 3966291 CNTMOLDWXSVYKD-PSRNMDMQSA-N 473.658 3.597 0 50 JHAA in-man CCOC(=O)c1cccc(NC(=O)C[C@@H]2C(=O)N(c3ccccc3)C(=O)N2Cc2ccco2)c1 8591936 GQRQHDMGHRSOGY-OAQYLSRUSA-N 461.474 3.823 0 50 JHAA COCC(=O)Nc1cc(C(=O)NC[C@@H]2OCCc3ccccc32)cc2ncn(CCc3ccccc3)c12 11912940 LZGXWDNEFAQPLY-SANMLTNESA-N 498.583 3.908 0 50 JHAA CC[C@]1(C2CCN(C(=O)c3cccc(F)c3F)CC2)NC(=O)N(CCc2scnc2C)C1=O 11995585 GHLKIXJGINAEGE-HSZRJFAPSA-N 476.549 3.525 0 50 JHAA Cc1ccccc1C[C@@]1(C2CCN(C(=O)c3ccccc3C)CC2)NC(=O)N(CCCN(C)C)C1=O 12161365 FHCYXOMDPZPGHZ-LJAQVGFWSA-N 490.648 3.641 0 50 JHAA CCCOc1ccc(NC(=O)C[C@H]2C(=O)N(c3cccc(Cl)c3)C(=S)N2CC(=O)OC)cc1 13940504 CVVCNEHKDWLYLL-IBGZPJMESA-N 489.981 3.633 0 50 JHAA CCC[C@]1(C2CCN(C(=O)[C@H](C)Oc3ccccc3)CC2)NC(=O)N(Cc2ccco2)C1=O 14879291 SJCOKVPLKGWLBP-AVRWGWEMSA-N 453.539 3.576 0 50 JHAA O=C(NC1CC1)[C@H](OCc1nc2c(F)cccc2[nH]1)C1CCN(Cc2nc3c(F)cccc3[nH]2)CC1 225513942 NEAGPSLDQNFMKI-RUZDIDTESA-N 494.546 3.793 0 50 JHAA CC1CCN(C[C@H]2CCCN(C(=O)c3ccc(S(=O)(=O)N4CCCC[C@H]4C)cc3)C2)CC1 245224755 DDEPAEKYKWLKKQ-FGZHOGPDSA-N 461.672 3.834 0 50 JHAA CCOC(=O)[C@@H]1CC[C@@H]2[C@@H]3CC[C@]4(OC(C)=O)C[C@H](OC(C)=O)CC[C@]4(C(=O)O)[C@H]3CC[C@]12C 257350017 UBMMRXIZAPNXIB-SZXZSGMPSA-N 478.582 3.891 0 50 JHAA COC(=O)c1cc(CNC(=O)[C@H]2C[C@H]3C=C[C@@H]2C3)cc(NS(=O)(=O)c2ccccc2Cl)c1 1565531001 UCKCESPPDGPTDM-GMBSWORKSA-N 474.966 3.756 0 50 JHAA COc1ccc(-c2oc3c(O)c4c(cc3c2CC(=O)O)C(=O)CC2(CCN(C(C)=O)CC2)O4)cc1 1848443193 YRETWKSSLMSBSX-UHFFFAOYSA-N 479.485 3.787 0 50 JHAA N[C@H]1CCCc2ccc(C(=O)N[C@@H]3CCN(c4ncc(C(F)(F)F)cc4Cl)C3)cc2C1 1875352362 CMBWOAYBZUVVKE-ZWKOTPCHSA-N 452.908 3.969 0 50 JHAA CCOC(=O)c1ccc(NC(=S)NC(=O)c2ccc(OC)c(I)c2)cc1 675660 KHMBUZYXHVDWAU-UHFFFAOYSA-N 484.315 3.603 0 50 JHAA COc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc(Cl)cc2)Cc2ccccc2)cc1 1207028 GIFMFBPFYQHZPJ-UHFFFAOYSA-N 458.967 3.856 0 50 JHAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccs3)c(=O)n2[C@@H]1c1ccc(SC)cc1 2681873 ZWWCESCVUXVNGD-LYPXWFNGSA-N 456.614 3.582 0 50 JHAA CO[C@@H]1O[C@@H]2CO[C@H](c3ccccc3)O[C@H]2[C@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1 8385629 CGMUHSNJRXPSSA-DROJUSRBSA-N 490.508 3.923 0 50 JHAA CCOC(=O)c1c(NC(=O)c2cc(OC)c(OC)c(OC)c2)sc(C(=O)N(CC)CC)c1C 8444206 ZOFZEOYVQLEKMK-UHFFFAOYSA-N 478.567 3.993 0 50 JHAA O=C(NCc1nnc(SCCN2CCCC2)n1-c1cccc(C(F)(F)F)c1)c1ccco1 12247889 FBXZPJURVZXYGM-UHFFFAOYSA-N 465.501 3.997 0 50 JHAA O=C1N(CN2CCN(c3ccccc3F)CC2)c2ccccc2C12O[C@@H]1CCCCC[C@H]1O2 12377346 BNRSQQBPZNBOSB-DNQXCXABSA-N 451.542 3.853 0 50 JHAA CN(Cc1ccco1)C(=O)c1nn(C)c2c1C[C@@H](N1CCOc3ccc(Cl)cc3C1)CC2 14536654 LQJOGWSIDHYPAW-SFHVURJKSA-N 454.958 3.691 0 50 JHAA CN(C)S(=O)(=O)c1cc(NCc2ccsc2)cc(C(=O)NC[C@@H]2CCCN3CCCC[C@H]23)c1 14543475 MEIZCTOAWNSVKR-WMZHIEFXSA-N 490.695 3.605 0 50 JHAA O=C(c1nn(CCc2ccccc2)c2c1CN(Cc1cc3ccccc3[nH]1)CC2)N1CCC(O)CC1 14747752 MYEPSLVCOFWFLE-UHFFFAOYSA-N 483.616 3.762 0 50 JHAA COCCSc1ncc(-c2cccc(OC)c2)c([C@@H]2CCCN(C(=O)c3cc(C)[nH]n3)C2)n1 20906513 RYOGYJLKSFCHFZ-GOSISDBHSA-N 467.595 3.942 0 50 JHAA Cc1ccc2nc(CN3CCN(Cc4ccc5c(c4)OCO5)CC3)nc(N3CCSCC3)c2c1 23358371 CVJBJMKEIBYCSN-UHFFFAOYSA-N 477.634 3.538 0 50 JHAA COc1cc(C(=O)Nc2sc3c(c2C(=O)N2CCN(C)CC2)CC[C@H](C)C3)cc(OC)c1OC 54214560 ITTSZMLSDSCRGW-HNNXBMFYSA-N 487.622 3.539 0 50 JHAA O=C1C[C@@H](N2CCN(Cc3ccc4c(c3)OCO4)CC2)C(=O)N1c1ccc(-c2ccccc2)cc1 100115526 PURSQHAGFOJNQR-XMMPIXPASA-N 469.541 3.532 0 50 JHAA O=C1[C@@H]2[C@@H]3CCCN3[C@@]3(C(=O)Nc4ccc(Cl)cc43)[C@H]2C(=O)N1c1ccc2ccccc2c1 138244730 NADAMMMMTDIMII-AVJFOWIRSA-N 457.917 3.924 0 50 JHAA C[C@]1(C(=O)c2ccc(F)cc2)[C@@H]2c3c(ccc4ccccc34)OC(=O)[C@]21C(=O)N1CCOCC1 230035198 LYWLWWPRLMOEMM-ZDJNHPEVSA-N 459.473 3.730 0 50 JHAA CC(C)c1ccc(N2C(=O)[C@H](CCC(=O)N[C@@H](c3ccccc3)c3nccn3C)N=C2O)cc1 252508041 XAYANRUIKXOJOL-GMAHTHKFSA-N 459.550 3.859 0 50 JHAA C/C(Cl)=C\CON1C(=O)[C@H]2[C@@H](C1=O)[C@@H]1O[C@H]2[C@H]2[C@@H]1[C@@]1(Cl)C[C@@]2(Cl)C(Cl)=C1Cl 254618239 IZOGVHQYSJNDAP-PQXKITGQSA-N 473.567 3.737 0 50 JHAA CN1CCCN(S(=O)(=O)c2cccc(NC(=O)NCC3(c4ccc(Cl)cc4)CC3)c2)CC1 480835443 ZHFHIXMAPPJFNE-UHFFFAOYSA-N 477.030 3.520 0 50 JHAA COc1ccc([C@](C)(O)[C@@H]2CCCN2C(=O)Nc2ccc(NC(=O)[C@@H]3CCCO3)cc2)cc1 1875311093 MMRBNIUOHBBMAU-HWBMXIPRSA-N 453.539 3.717 0 50 JHAA COc1cc(OC)cc(C(=O)Nc2ccc(C(=O)N[C@@H]3CCN(c4cccc(C)c4)C3=O)c(O)c2)c1 1875311819 CABMLKSXRSYUPM-HSZRJFAPSA-N 489.528 3.505 0 50 JHAA CC(C)(C)[C@@H](NC(=O)CSc1ncnc2c1oc1ccccc12)c1nc(-c2nc[nH]n2)no1 1875351002 HZFNXPPXGNHXOM-INIZCTEOSA-N 464.511 3.540 0 50 JHAA O=C(/C=C/C=C(Cl)Cl)NCCCc1noc(-c2cccc(NS(=O)(=O)C3CC3)c2)n1 1875358814 KSEGTLPFNSAYBO-KRXBUXKQSA-N 471.366 3.565 0 50 JHAA O=C(Cc1csc(-c2ccc3c(c2)OCCO3)n1)NCc1ccc(CN2CCCC2=O)cc1 2325702172 TVYKGVLPMKJLHE-UHFFFAOYSA-N 463.559 3.563 0 50 JHAA CCOC(=O)c1c(NC(=S)NC(=O)c2c(Br)c(C)nn2C)sc2c1CC[C@H](C)C2 650087 MVCLMJQFLGZFJB-VIFPVBQESA-N 499.456 3.981 0 50 JHAA Cc1c(N2C(=O)[C@@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)c(=O)n(-c2ccccc2)n1C 1147254 LXGYWNYTWOUMCL-MQSUGXTHSA-N 461.521 3.881 0 50 JHAA CC(=O)Oc1ccc(N2C(=O)[C@H]3C4c5ccccc5C(C(C)=O)(c5ccccc54)[C@H]3C2=O)cc1 4015825 CIZJDXHSLVSQHL-QDBPJBAASA-N 451.478 3.752 0 50 JHAA biogenic CCC[C@@]1(C2CCN(C(=O)Cc3ccc(Cl)cc3)CC2)NC(=O)N(CC[C@@H]2CCCN2C)C1=O 11967969 NKKAHKLANYCFRC-NVQXNPDNSA-N 489.060 3.696 0 50 JHAA Cc1onc(-c2ccccc2)c1C(=O)N1CCc2nnc([C@H](NC(=O)c3ccoc3)C(C)C)n2CC1 12078076 DPJWPKUCNKORLU-JOCHJYFZSA-N 488.548 3.660 0 50 JHAA CC[C@]1(C2CCN(Cc3cccc(OC)c3)CC2)NC(=O)N(CCc2scnc2C)C1=O 12135972 AVPSDCHIWRRSRQ-XMMPIXPASA-N 456.612 3.615 0 50 JHAA C[C@@H](NC(=O)COc1ccccc1)c1nnc2n1CCN(Cc1cc3ccccc3s1)CC2 14957209 URZXAHOUMQALDF-GOSISDBHSA-N 461.591 3.807 0 50 JHAA Cn1cc(CCN[C@H]2CCc3c(sc4ncn(Cc5cccc(Cl)c5)c(=O)c34)C2)cn1 14981096 PYGIKZCLURXNOM-SFHVURJKSA-N 453.999 3.583 0 50 JHAA CCc1c(C(=O)N2CCN(c3ccc(C)cc3C)CC2)c(=O)cc(C)n1C[C@@H]1CCCN1CC 15072836 MBNBJCSDLUZFGU-QHCPKHFHSA-N 464.654 3.783 0 50 JHAA COC(=O)c1cc(C)nc2c1c(=O)n(Cc1nc(-c3ccccc3)oc1C)c(=O)n2-c1ccccc1 20345100 ODHORGIYVQZLKJ-UHFFFAOYSA-N 482.496 3.654 0 50 JHAA COCCN(Cc1cc2ccc(OC)cc2nc1N(C)C)C(=O)c1ccc(-n2cccn2)cc1 39500040 VKASEDFHAZERBQ-UHFFFAOYSA-N 459.550 3.784 0 50 JHAA COc1cc(CN(C)Cc2nnc(SCc3ccccn3)n2C[C@@H]2CCCO2)cc(OC)c1 55042024 OVBLZJKUCCBKAR-FQEVSTJZSA-N 469.611 3.794 0 50 JHAA COC(=O)[C@H](OC(C)=O)[C@@H]1CC[C@@H]2[C@@H]3CC[C@@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@H]3C(=O)C[C@@]21C 257348821 JCWFWRFSLXZQBP-SZNGBCMYSA-N 462.583 3.861 0 50 JHAA C[C@]1(c2ccc3ccccc3c2)NC(=O)N(CC(=O)N2CCC[C@@H]2c2ccc3c(c2)OCO3)C1=O 728305587 CLPJLNCRPPVPLU-JIPXPUAJSA-N 471.513 3.699 0 50 JHAA COc1ccc([C@H](CC(=O)N[C@@H](C)c2nc3ccccc3[nH]2)c2c(O)n3ccccc3nc2=O)cc1 1776111838 SIGKKXDMKGZLRY-LPHOPBHVSA-N 483.528 3.684 0 50 JHAA O=C(Nc1cc(C2CC2)nn1[C@H]1CCS(=O)(=O)C1)N[C@@H]1C[C@H]1c1cccc2ccccc12 1875332187 JXSYQNPVXFQUTC-RBDMOPTHSA-N 450.564 3.951 0 50 JHAA O=C(N[C@H]1CCC[C@H]1n1cc(C[C@H](C(=O)O)C2CC2)nn1)c1ccnc(-c2ccc(Cl)cc2)n1 1875356996 XJJSUXZJQVDXLQ-IRFCIJBXSA-N 480.956 3.565 0 50 JHAA COc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)N[C@H](CO)c1ccc(F)cc1F)C(=O)OC2 2325875956 GXKBHPBNIASDEI-QKYIXOAXSA-N 475.488 3.777 0 50 JHAA Cc1cc(C)c(S(=O)(=O)N(CCc2ccccc2)CC(=O)NCc2ccc3c(c2)OCO3)c(C)c1 1051171 JLPRBCWULCXKNN-UHFFFAOYSA-N 494.613 3.890 0 50 JHAA Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2C(N)=O)c2ccccc2Cl)cc1 1131920 JUPZOBUHIODGMW-UHFFFAOYSA-N 457.939 3.581 0 50 JHAA COc1cccc(CN2C(=O)N[C@](C)(C3CCN(Cc4ccccc4C)CC3)C2=O)c1OC 11964809 YWQGDADLNRNBHR-AREMUKBSSA-N 451.567 3.735 0 50 JHAA COCc1c(C(=O)N2CCC(O)(c3ccc(Cl)cc3)CC2)cnn1-c1nccc(-c2ccco2)n1 12047504 SOAXFMDGDSPCTN-UHFFFAOYSA-N 493.951 3.846 0 50 JHAA Cc1cc(C)n(CCN2C(=O)c3cccc(N4CCN(C[C@@H](C)c5ccccc5)CC4)c3C2=O)n1 12054874 KRCWFCVCFOCAHK-HXUWFJFHSA-N 471.605 3.722 0 50 JHAA COc1cc(C[C@]2(CCC(=O)N[C@@H](C)c3cnn(-c4ccccc4)c3)CCC(=O)N2)ccc1F 12217551 HYWIDTNUDYPGGR-QYBDOPJKSA-N 464.541 3.869 0 50 JHAA CC(C)[C@@H](NC(=O)c1ccoc1)c1nnc2n1CCN(C(=O)CCc1nc3ccccc3s1)CC2 12217644 VMENOPVOBWULQG-HSZRJFAPSA-N 492.605 3.625 0 50 JHAA Cc1ccccc1[C@@]1(CC(=O)N2CCC[C@H]2c2nccs2)CC(=O)N(Cc2ccncc2)C1=O 12247434 HGYUAIYHRSBHGQ-HFZDXXHNSA-N 474.586 3.797 0 50 JHAA CCOC(=O)c1ccc(NC(=O)C[C@@H]2C(=O)N(c3ccccc3)C(=O)N2Cc2ccccn2)cc1 16382875 PSSBADFEABNJIA-JOCHJYFZSA-N 472.501 3.625 0 50 JHAA CCCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=c2/sc3nc(=O)c(C)nn3c2=O)cc1C 19913104 OEVHCSGCGVFAJJ-HZHRSRAPSA-N 499.596 3.707 0 50 JHAA COc1ccc([C@H](C)NC(=O)c2ccc(Cn3ccn4nc5c(c4c3=O)CCCC5)cc2)cc1 169760279 SLESWRREEGKTAP-SFHVURJKSA-N 456.546 3.923 0 50 JHAA O=C1C[C@H](C(F)(F)F)N(C(=O)CN2CCC[C@H]2c2ccc3c(c2)OCCO3)c2ccccc2N1 229573736 RSTYCLJJXZSRSX-LAUBAEHRSA-N 475.467 3.901 0 50 JHAA CC(=O)O[C@H]1C[C@H]2[C@@H](CC[C@@H]3C[C@H](OC(C)=O)CC[C@]23C)[C@]2(O)CC[C@@H](C3=CC(=O)OC3)[C@@]12C 1772491965 PERJXZOIRVHGPJ-WIQRBZPFSA-N 474.594 3.717 0 50 JHAA COc1ccc([C@](C)(O)[C@H]2CCCN2C(=O)Nc2ccc(NC(=O)[C@@H]3CCCO3)cc2)cc1 1875311092 MMRBNIUOHBBMAU-FBLLAGFSSA-N 453.539 3.717 0 50 JHAA Cc1ccc(C(=O)N[C@@H](Cc2cccc(Cl)c2)C(=O)O)c(-n2cc([C@@H](C3CC3)N(C)C)nn2)c1 1875353730 DLYVHABAIMRTAA-NZQKXSOJSA-N 481.984 3.668 0 50 JHAA Cn1ncc(C(=O)NC[C@@H]2CCC3(CCN(C(=O)OC(C)(C)C)CC3)CO2)c1Cc1ccccc1 2325825164 GZWMBOOGAUYUGQ-NRFANRHFSA-N 482.625 3.937 0 50 JHAA CCc1cccc(NS(=O)(=O)c2c[nH]c(C(=O)Nc3c(CC)n(C)n(-c4ccccc4)c3=O)c2)c1 2325851633 FIZJNFLTXPYTLV-UHFFFAOYSA-N 493.589 3.682 0 50 JHAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3c(F)cccc3Cl)c(=O)n2[C@@H]1c1ccc(C)cc1 2058874 QBWPEESTXDKYLE-JAORQVBISA-N 470.953 3.899 0 50 JHAA COC(=O)c1ccc(C)c(NC(=O)CN(c2ccc(OCc3ccccc3)cc2)S(C)(=O)=O)c1 2875889 UGUKYLSWRSMYEI-UHFFFAOYSA-N 482.558 3.765 0 50 JHAA COC(=O)CCCNC(=O)c1cc(NC(=O)C(C)C)cc2nc(C)n(Cc3ccccc3)c12 12053591 YMYAGSRSIQCBJG-UHFFFAOYSA-N 450.539 3.671 0 50 JHAA COc1ccc2c(c1)-c1nc(-n3ncc(C(=O)NCc4cccnc4)c3C3CC3)ncc1CC2 12080129 ROUCEQPVNIABIE-UHFFFAOYSA-N 452.518 3.639 0 50 JHAA CN(C)CC(=O)N(C)[C@H](Cc1ccccc1)C1CCN(C(=O)/C(F)=C/c2ccccc2)CC1 12281873 OBTKPFBWWLEMGQ-IURUZKCNSA-N 451.586 3.867 0 50 JHAA COc1ccc(/C=c2/sc3n(c2=O)[C@H](c2ccccc2)C(C(=O)Nc2ccccc2)=C(C)N=3)cc1 12378031 UQFXNSJQRVTISP-LBKCIFGTSA-N 481.577 3.883 0 50 JHAA COCCn1c(C(=O)OC)c(NC(=O)c2ccco2)c2cc(NCc3ccc(C)o3)cnc21 14537859 UCJKILJTGWQDGQ-UHFFFAOYSA-N 452.467 3.828 0 50 JHAA COc1cc([C@H]2N[C@H](C(=O)O)CS2)cc(I)c1OCc1ccccc1 15685931 CQKDPIIHOFOIQX-YOEHRIQHSA-N 471.316 3.667 0 50 JHAA O=C(CN1CCOCC1)Nc1sc2c(c1C(=O)Nc1ccc(Br)cc1)CCC2 16192972 XHKXTBOOIVCKEQ-UHFFFAOYSA-N 464.385 3.522 0 50 JHAA Cn1c(CCNC(=O)c2ccc(F)cc2)nnc1SCC(=O)c1ccc(Br)cc1 16448426 YOCDKVZROVFMKZ-UHFFFAOYSA-N 477.359 3.664 0 50 JHAA COCCNC(=O)[C@@H]1C[C@H](NCc2cccc(OCc3ccccc3)c2)CN1C1Cc2ccccc2C1 23362755 CAXZXKNNJPSHQY-FIBWVYCGSA-N 499.655 3.728 0 50 JHAA C[C@H](c1nccs1)N1C(=O)c2cccc(N3CCC[C@H](C(=O)NC4CCCC4)C3)c2C1=O 39542091 LZJRGLMGEOTSRG-CVEARBPZSA-N 452.580 3.776 0 50 JHAA Cn1ccnc1[C@H](O)C1CCN(C(=O)CCN2Cc3ccccc3O[C@@H](c3ccccc3)C2)CC1 104457868 YZAUVLVRPXYSCY-XNMGPUDCSA-N 474.605 3.718 0 50 JHAA Cc1cc(C(=O)N(C)[C@@H](Cc2ccccc2)C2CCN(C(=O)Cc3ccsc3)CC2)n(C)n1 299768945 GZPJLAPESINVPE-QHCPKHFHSA-N 464.635 3.955 0 50 JHAA O=C(Cn1cnc2c(oc3ccccc32)c1=O)N1CCCC[C@@H]1c1nc(-c2ccccc2)no1 303144559 LMBRKPMPDNDMJL-GOSISDBHSA-N 455.474 3.947 0 50 JHAA COC(=O)c1ccc(CNC(=O)Cc2c(-c3ccc(OC)cc3)oc3c(=O)cc(C)oc23)o1 824692128 QKRUZWHRDTVIGK-UHFFFAOYSA-N 451.431 3.609 0 50 JHAA biogenic Cc1[nH]c2c3ccccc3nn2c(=O)c1CCC(=O)N[C@H]1CC[C@H](CN2Cc3ccccc3C2=O)CC1 1775942517 WVAHIAJPJCUEKP-XUTJKUGGSA-N 497.599 3.748 0 50 JHAA COC(=O)C[C@@H](c1cc2cccc3c2n(c1=O)CCC3)c1c(O)ccc2c3c(c(=O)oc12)CCC3 1848443069 UHSVGMPWGVCWLC-FQEVSTJZSA-N 471.509 3.943 0 50 JHAA COc1ccc2cc1OCCCCN(C(=O)[C@@H]1CCC(=O)NC1)CCc1c([nH]c3ccccc13)C2 1857706991 VNRVOBSJLAVARP-HXUWFJFHSA-N 475.589 3.837 0 50 JHAA CC1(C)Cc2cc(C(=O)N[C@@H]3C[C@@H]4CN(c5ccccn5)CCN4C3=O)sc2-c2ccccc21 1875267144 MGNCWIYWEMSVMW-WIYYLYMNSA-N 472.614 3.863 0 50 JHAA COC(=O)[C@@H]1[C@H]2CC[C@@H](C2)N1C(=O)c1ccccc1Cn1cc(-c2cccc(SC)c2)nn1 1875337244 UUFNZRXXBYKCGS-LTMIRXACSA-N 462.575 3.881 0 50 JHAA O=C1C[C@@H](c2cccc(NC(=O)c3cccc(S(=O)(=O)Nc4ccccc4Cl)c3)c2)CN1 2325770837 MSAUFOGVWPXEER-QGZVFWFLSA-N 469.950 3.997 0 50 JHAA COC(=O)c1cc(NC(=O)C(=O)NC2(Cc3ccc(Cl)cc3Cl)CCC2)cnc1C 2325820391 SDIDFZQJBINXBQ-UHFFFAOYSA-N 450.322 3.704 0 50 JHAA COc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc(C)cc2)Cc2ccccc2)cc1OC 857048 JJUXKJFJFFIIPV-UHFFFAOYSA-N 468.575 3.520 0 50 JHAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccs3)c(=O)n2[C@H]1c1ccc(SC)cc1 2532996 ZWWCESCVUXVNGD-GTVARFKMSA-N 456.614 3.582 0 50 JHAA CCOc1ccccc1NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(Br)cc2)C1 2886235 VOTVQOXFJODYGL-HNNXBMFYSA-N 467.385 3.887 0 50 JHAA Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(C(N)=O)cc2)c2ccc(Cl)cc2)cc1 2982020 FCMHOTXDQWGOFJ-UHFFFAOYSA-N 457.939 3.581 0 50 JHAA Cc1ccc(C)c(N2CCN(C(=O)CCc3c(C)nn(-c4ccc(N5CCCC5)nn4)c3C)CC2)c1 8605519 IPKZXNLEXKQLFY-UHFFFAOYSA-N 487.652 3.778 0 50 JHAA O=C(NC[C@@H]1CCCO1)c1cc2cc(C3(O)CCN(Cc4ccc(F)cc4)CC3)ccc2o1 12129285 RKMNJBRTBSOKJG-QFIPXVFZSA-N 452.526 3.964 0 50 JHAA CCC(CC)C(=O)N1CCC([C@]2(c3ccccn3)NC(=O)N(CCc3cccs3)C2=O)CC1 14985209 BHGZSNPIRLFXCJ-RUZDIDTESA-N 468.623 3.808 0 50 JHAA CCOC(=O)C1CCN(C(=O)c2ccc(N(Cc3ccccc3Cl)S(C)(=O)=O)cc2)CC1 16225635 HKTQJBDTCCDTAQ-UHFFFAOYSA-N 478.998 3.722 0 50 JHAA CCOC(=O)Cc1csc(NC(=O)CN2CCN(C(c3ccccc3)c3ccccc3)CC2)n1 20167770 VNNMFRWJBPWKHI-UHFFFAOYSA-N 478.618 3.594 0 50 JHAA CCCCC(=O)O[C@]1(C(=O)COC(C)=O)CC[C@@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@H]3[C@@H](O)C[C@@]21C 21986157 DGYSDXLCLKPUBR-OHFVHJCSSA-N 486.605 3.870 0 50 JHAA CC(C)N1C[C@@H](NCc2ccc(C(F)(F)F)cc2)C[C@H]1C(=O)NCCc1ccc2c(c1)OCO2 32573278 SDIYKSZVAROOTE-SFTDATJTSA-N 477.527 3.734 0 50 JHAA COC(=O)C1=C(C)N=c2s/c(=C/c3c(Cl)cccc3Cl)c(=O)n2[C@@H]1c1cccs1 33776727 YPDMKEUGXXGBBD-NQUDRAQSSA-N 465.383 3.777 0 50 JHAA CO[C@H]1[C@@H](OC(=O)c2ccccc2)O[C@H](COC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1 43771656 BTKQRBSDABCRCX-DVAKJLRASA-N 476.481 3.666 0 50 JHAA Cc1cc(NC(=O)COC(=O)c2cccc(N3C(=O)[C@@H]4CC[C@H](c5ccccc5)C[C@H]4C3=O)c2)no1 239025439 BPORHPCNZDOWCT-VLCRHTCISA-N 487.512 3.852 0 50 JHAA COc1cc2c(c3oc(=O)c(CC(=O)NC[C@H]4CC[C@H](C(=O)O)CC4)c(C)c13)CCC(C)(C)O2 253387500 XSQZCRPCFAORAW-WKILWMFISA-N 471.550 3.763 0 50 JHAA biogenic O=C(CN1CC[C@H](OCCCc2ccccc2)C1)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1 1875312659 IJTQTHDMGAKZJM-DEOSSOPVSA-N 485.650 3.523 0 50 JHAA COc1ccc(NC(=O)CN(c2ccccc2OC)S(=O)(=O)c2ccccc2)cc1OC 653183 DWYUZMIKVHYZQU-UHFFFAOYSA-N 456.520 3.546 0 50 JHAA COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(OC)cc2OC)c2ccccc2)cc1 972031 GQAHPXYMYZIWMY-UHFFFAOYSA-N 456.520 3.546 0 50 JHAA O=C(CSc1nc2scc(-c3ccco3)c2c(=O)n1-c1ccccc1)N1CCOCC1 1132684 OCYYWNJKCVDEGT-UHFFFAOYSA-N 453.545 3.658 0 50 JHAA O=C(NCCCN1CCCC1=O)c1cc(-c2ccccn2)nc2ccc(Br)cc12 2867514 AXXLSKHEUQXEHL-UHFFFAOYSA-N 453.340 3.802 0 50 JHAA O=C(O)c1cccc(-c2ccc(/C=c3\sc4nc(=O)c5c6c(sc5n4c3=O)CCCC6)o2)c1 3617901 DBJDVODHJKLQCO-WQRHYEAKSA-N 476.535 3.716 0 50 JHAA Cn1c(=O)c2cc(C(=O)NCCCN3CCN(c4ccccc4F)CC3)sc2c2ccccc21 8596091 BIEMTTNFIIKGQF-UHFFFAOYSA-N 478.593 3.834 0 50 JHAA CCOc1ccc(NC(=O)C[C@@H]2C(=O)N(CC)C(=S)N2Cc2ccc(N3CCCC3=O)cc2)cc1 8869905 DEFPAAHCRCWTBL-JOCHJYFZSA-N 494.617 3.559 0 50 JHAA O=C1CC[C@](CCC(=O)N2CCCN(C(=O)c3ccco3)CC2)(Cc2ccc3ccccc3c2)N1 11782224 JJTSNRKDLKDCNX-NDEPHWFRSA-N 473.573 3.779 0 50 JHAA COc1ccc([C@@]2(CC(=O)N[C@H](C)c3nc(C)cs3)CC(=O)N(C3CCCC3)C2=O)cc1 11974067 MOLQKNDVIVJNQV-VOIUYBSRSA-N 455.580 3.667 0 50 JHAA O=C(C[C@]1(c2ccc(-c3ccccc3)cc2)CC(=O)N(C2CC2)C1=O)N(CCO)Cc1ccccc1 12035989 GNPASENVBIHNRT-SSEXGKCCSA-N 482.580 3.924 0 50 JHAA CC(C)CCNC(=O)c1cn(CC(C)C)cc(C(=O)N[C@@H](c2cccnc2)C(F)(F)F)c1=O 12039872 OZCOCUQVIMUHLM-FQEVSTJZSA-N 466.504 3.709 0 50 JHAA CCOC(=O)[C@H]1CCCN(C(=O)c2c(COC)n(Cc3cccc4ccccc34)c(C)cc2=O)C1 12338034 STKAELATRIYDBP-QFIPXVFZSA-N 476.573 3.920 0 50 JHAA CCn1nc(C(=O)N(C)Cc2ccoc2)c2c1CC[C@H](N1CCN(c3ccc(C(C)=O)cc3)CC1)C2 14744192 NFGVLDRVVDZOGN-DEOSSOPVSA-N 489.620 3.650 0 50 JHAA CC(C)/C=C/CNc1cc(C(=O)NCc2cn3ccccc3n2)cc(S(=O)(=O)NC(C)C)c1 14747878 XUHCRXJIMUTKRZ-BQYQJAHWSA-N 469.611 3.575 0 50 JHAA COc1ccccc1CNC(=O)[C@@H]1C[C@H](CN2CCCC2)CN(Cc2ccc(OC)c(OC)c2)C1 14751175 OXZJCYSOHPEPNT-ISKFKSNPSA-N 481.637 3.563 0 50 JHAA O=C(c1ccc2c(c1)OCO2)N1CCOc2ccc(CN3CCN(c4ccccc4)CC3)cc2C1 14975550 QLLVGECGCAUZAZ-UHFFFAOYSA-N 471.557 3.772 0 50 JHAA CN(C)C(=O)c1cn(CC2CCCCC2)cc(C(=O)NCc2ccc(OC(F)(F)F)cc2)c1=O 14978459 PFNLLLGUIPEKJL-UHFFFAOYSA-N 479.499 3.959 0 50 JHAA O=C(NC[C@@H]1CCCO1)c1ccccc1N(Cc1ccccc1)S(=O)(=O)c1ccccc1 15745892 YJOFBNFIBYMJEU-NRFANRHFSA-N 450.560 3.991 0 50 JHAA O=C(CNC[C@@H]1CCCO1)Nc1sc2c(c1C(=O)Nc1ccc(Br)cc1)CCC2 16192951 YOQDVKFLZDTSIS-HNNXBMFYSA-N 478.412 3.959 0 50 JHAA COC(=O)c1c(OC2Cc3ccccc3C2)cc(=O)n2c1CCN(Cc1cc3ccccc3o1)CC2 20210267 DPUQGDKSEAPSET-UHFFFAOYSA-N 484.552 3.986 0 50 JHAA Cc1c(C(N)=O)sc(NC(=O)CN2CCC(Cc3ccccc3)CC2)c1C(=O)OC(C)C 20294920 BTDLVRCGAAEJLQ-UHFFFAOYSA-N 457.596 3.614 0 50 JHAA O=S(=O)(c1ccc(Cl)cc1)c1nc(-c2ccccc2F)oc1NCCN1CCOCC1 20418584 OFBCEAZQHPNBHV-UHFFFAOYSA-N 465.934 3.711 0 50 JHAA Cc1nn(C)cc1CN(C)[C@H](Cc1ccccc1)C1CCN(C(=O)Cc2cscn2)CC1 20601634 CJVHQLTXWZYDIE-XMMPIXPASA-N 451.640 3.709 0 50 JHAA COC(=O)c1c(OCCCc2ccccc2)cc(=O)n2c1CCN(Cc1ccc(OC)cc1)CC2 20905874 MIEMTUKBCOLQPQ-UHFFFAOYSA-N 476.573 3.713 0 50 JHAA C[C@H](NC(=O)c1ccccc1Br)c1nnc(SCC(=O)N[C@@H]2CCCC[C@@H]2C)n1C 101738318 WIGZKFWENMTPCE-GRDNDAEWSA-N 494.459 3.856 0 50 JHAA CCOc1ccc(C(=O)N[C@@H]2CCN(c3cc(-c4ccc(OC)cc4)n[nH]3)C2)cc1OCC 169753985 SUMOSODNDRVRIU-LJQANCHMSA-N 450.539 3.891 0 50 JHAA Cc1ncc2c(c1CNC(=O)c1ccc3c(c1)OCO3)CCN(C(=O)c1cc(-c3ccccc3)no1)C2 299791070 CKWSHKHNQCYDBC-UHFFFAOYSA-N 496.523 3.902 0 50 JHAA CN(C(=O)[C@@H]1[C@H]2[C@H]1[C@H]1C=C[C@H]2[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]21)[C@H]1C[C@H](c2ccccc2)C1 1875329298 PCZLKNHOYSBPSC-CETLRJMDSA-N 466.581 3.870 0 50 JHAA O=C(c1cnco1)N1C[C@@]23CCC[C@]2(C1)CN(c1nc(-c2cccnc2)nc2ccccc12)C3 1875358757 JBTHEAZXKVGIFL-WMPKNSHKSA-N 452.518 3.813 0 50 JHAA COc1ccc(NC(=O)C[C@H]2C(=O)N(c3ccccc3)C(=S)N2Cc2ccc3c(c2)OCO3)cc1 1133245 FUWUHGGDONCUBB-NRFANRHFSA-N 489.553 3.955 0 50 JHAA CCOc1ccc(S(=O)(=O)N(CC(=O)Nc2cc(OC)ccc2OC)c2ccccc2)cc1 1157844 ZSZIVBLGQDJUJE-UHFFFAOYSA-N 470.547 3.937 0 50 JHAA O=C(CSc1nc2sc3c(c2c(=O)n1-c1ccccc1)CCCC3)NC[C@H]1CCCO1 1157899 HVYBEWYGKQVGBH-MRXNPFEDSA-N 455.605 3.713 0 50 JHAA CCSc1nnc2c(n1)O[C@H](c1ccc(OC(C)=O)c(OC(C)=O)c1)N(C(C)=O)c1ccccc1-2 1159905 VTJOEKBKVRTAOT-HSZRJFAPSA-N 494.529 3.945 0 50 JHAA COc1ccc(N(CC(=O)Nc2ccc(Br)c(C)c2)S(C)(=O)=O)cc1Cl 1173553 NBLKRRZZRMKLFB-UHFFFAOYSA-N 461.765 3.824 0 50 JHAA O=C(O)[C@H](C(=O)Oc1ccccc1)[C@H](C(=O)Nc1ccc(Cl)cc1)C(=O)Oc1ccccc1 3109892 VWCJRAYBGYWONK-WOJBJXKFSA-N 467.861 3.807 0 50 JHAA CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccco3)c(=O)n2[C@H]1c1ccc(C(C)(C)C)cc1 8441271 KCXWDNYMLNHKLG-CURYZJDOSA-N 450.560 3.689 0 50 JHAA COC(=O)c1ccc(-n2nnc(-c3nsc(NC(=O)c4ccc(Cl)cc4)n3)c2C)cc1 8592448 LXSZDBHEZLTBPY-UHFFFAOYSA-N 454.899 3.787 0 50 JHAA Cc1cc2c(c(-c3nc4ccccc4s3)c1)O[C@@H](CNC(=O)C[C@@H]1C[C@@H](C)NC(=S)N1)C2 11839703 AUXHIBJKABPSSU-HYVNUMGLSA-N 466.632 3.706 0 50 JHAA C[C@@H]1CN(c2ccccc2)CCN1C(=O)C[C@@]1(c2cccc(F)c2)CC(=O)N(C2CCCC2)C1=O 11910668 QCJDBEQFHIYPEB-NGOKVRLYSA-N 477.580 3.892 0 50 JHAA CCOC(=O)[C@]1(Cc2ccc(F)cc2)CCCN(C(=O)c2cn(C)c3ccccc3c2=O)C1 11933791 JLIHAHHGEBSGQE-SANMLTNESA-N 450.510 3.706 0 50 JHAA COc1ccc(-c2ccnc(-n3ncc(C(=O)NCC(C)(C)CN(C)C)c3C3CC3)n2)cc1F 12156526 MYORWCWVFPGRHA-UHFFFAOYSA-N 466.561 3.672 0 50 JHAA COc1ccc(C[C@]2(CCC(=O)N3CCC[C@@H](C(=O)c4ccccc4)C3)CCC(=O)N2)cc1OC 12164870 MKWMWZJYAARMBC-SKCUWOTOSA-N 478.589 3.797 0 50 JHAA COc1ccc(CN2C[C@@H](C(=O)N3CCCC3)C[C@@H](C(=O)Nc3ccc4c(c3)CCC4)C2)cc1OC 14747740 OQNNRTPXLDXQSI-RPWUZVMVSA-N 491.632 3.892 0 50 JHAA CCCCOc1cc(Br)c([C@H]2NC(=S)NC(C)=C2C(=O)OC)cc1OCC 16361743 YNLFSMHGCWZWDR-QGZVFWFLSA-N 457.390 3.993 0 50 JHAA COc1cc(CN2CCc3c(cnc(C)c3CNC(=O)Cc3ccsc3)C2)cc2c1OCO2 19229078 DRBLGJLDPYUMDV-UHFFFAOYSA-N 465.575 3.606 0 50 JHAA O=C(Nc1ccc(N2CCC(N[C@@H](c3ccccn3)C(F)(F)F)CC2)cc1)c1cnccn1 19795212 CDQQBYZUWCNWDU-NRFANRHFSA-N 456.472 3.986 0 50 JHAA COc1cc([C@H](CC(=O)Nc2ccc(F)cc2)c2c(O)cc(C)oc2=O)c(OC)c2c1OCO2 253470763 CUIJYDQMFAXMFH-HNNXBMFYSA-N 471.437 3.700 0 50 JHAA C[C@@H](NC(=O)COc1ccc(-c2ccc(F)cc2)cc1CN1CCN(C)CC1)c1nccs1 299799497 SARARQXMJSRUKG-GOSISDBHSA-N 468.598 3.953 0 50 JHAA COc1cc2c(cc1OC)CC(=O)N(CCC(=O)Nc1cccc(OCCN3CCCC3)c1)C=C2 409414034 IDQJYTPNGUWPDJ-UHFFFAOYSA-N 479.577 3.563 0 50 JHAA biogenic O=C(NCc1ccc(OCc2ccccn2)cc1)c1ccccc1S(=O)(=O)C(F)(F)F 917756131 MEHKLGWJMZJQDI-UHFFFAOYSA-N 450.438 3.884 0 50 JHAA N[C@H]1CCC[C@@H](C(=O)N2CCC3(CC2)Cc2cccc(c2)Oc2cccc(c2)CCNC3=O)C1 952862157 MDJOGPCKYRUPTO-PKTZIBPZSA-N 461.606 3.820 0 50 JHAA COc1ccc([C@H](CC(=O)NCC(=O)Nc2ccccn2)c2ccc3cccnc3c2O)cc1 1776111695 LUZJUGYAEOFKNV-NRFANRHFSA-N 456.502 3.621 0 50 JHAA CSCC[C@H](C(=O)Nc1ccc(N2CCC(CN(C)C)CC2)cc1)N1C(=O)c2ccccc2C1=O 1875325057 HHIGGYGURCNTQB-XMMPIXPASA-N 494.661 3.821 0 50 JHAA O=C(NCc1ccc(CNC(=O)c2sccc2OC(F)F)cc1F)c1cnnc(Cl)c1 1875387108 OZPIUIXBFOPZFN-UHFFFAOYSA-N 470.860 3.792 0 50 JHAA Cc1ccc(CSc2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2cccc(Br)c2)cc1 625925 ICFZWGJDYJKULV-UHFFFAOYSA-N 471.380 3.835 0 50 JHAA O=C(Cc1ccccc1)N[C@H](NC(=S)Nc1ccc(C(=O)O)cc1)C(Cl)(Cl)Cl 939606 FSJAMTZSOTVYMB-MRXNPFEDSA-N 460.770 3.726 0 50 JHAA Cc1ccc(NC(=O)CSc2nc3nccnc3c(=O)n2CCc2c[nH]c3ccccc23)cc1 8618975 ZELAMDKWZRTVDS-UHFFFAOYSA-N 470.558 3.950 0 50 JHAA O=C([C@@H]1CC12CCN(Cc1coc3ccccc3c1=O)CC2)N1CCN(c2ccccc2)CC1 11785583 GGGHNIAACZVCKT-DEOSSOPVSA-N 457.574 3.744 0 50 JHAA COC(=O)c1cc(CNC(=O)Cc2ccc(OC)cc2)cc(NC(=O)c2ccccc2OC)c1 11813168 GSAIQHUAMQSJIO-UHFFFAOYSA-N 462.502 3.602 0 50 JHAA COc1ccc(-c2cc(F)cc3c2O[C@@H](CNC(=O)c2cccc(Cn4nc(C)cc4C)c2)C3)nn1 12099201 KTAFUXIJYCMSAM-JOCHJYFZSA-N 487.535 3.886 0 50 JHAA CC[C@H](O)CNC(=O)c1sc2ncnc(NCC3(c4ccccc4)CCOCC3)c2c1C 12165401 SUPKOOWMXAYNMN-SFHVURJKSA-N 454.596 3.661 0 50 JHAA CC(C)CN1C[C@H](OCc2cccc(F)c2)CN(Cc2ccc(Sc3nncn3C)o2)CC1=O 14742168 LFVHHLUBIVPCLI-OAQYLSRUSA-N 487.601 3.584 0 50 JHAA COc1ccc(CN2C[C@@H](CN3CCCC3)C[C@@H](C(=O)NCCc3ccccc3)C2)cc1OC 14743036 XXIZSDCUVLQMRJ-JWQCQUIFSA-N 465.638 3.597 0 50 JHAA COCCN1C(=O)N[C@](Cc2cccc(OC)c2)(C2CCN(Cc3ccc(Cl)cc3)CC2)C1=O 15001411 FMVYXTOWAQLSGW-AREMUKBSSA-N 486.012 3.740 0 50 JHAA COCCNC(=O)[C@@H]1C[C@H](NCc2ccc3ccccc3c2)CN1Cc1ccccc1Cl 39550863 OBBPMSYEPTYFKY-ZCYQVOJMSA-N 451.998 3.989 0 50 JHAA O=C(NC1CCCCCCC1)c1cn(CCc2ccccn2)cc(C(=O)N2C[C@H]3CC[C@H]2C3)c1=O 102442599 PNDIWRGBKUJVLJ-REWPJTCUSA-N 476.621 3.953 0 50 JHAA COc1ccc(-c2nn3c(nc2=O)-c2cc(Br)ccc2N2C(=O)CC[C@@]23C)cc1 170620138 JSUIZFBDYNXJJJ-NRFANRHFSA-N 453.296 3.557 0 50 JHAA COC(=O)[C@]1(Cc2ccccc2)N[C@H](c2ccc(Cl)cc2)[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@H]21 247809248 BPYZIYVNRNZOGH-FLSMRUOLSA-N 488.971 3.940 0 50 JHAA O=C1CC[C@H](c2ccccc2)CCNC(=O)CN(C(=O)CCc2c[nH]c3ccccc23)CCCN1 1875242701 YFOJYBXKUKWDLT-QFIPXVFZSA-N 474.605 3.519 0 50 JHAA COC(=O)c1sc2ncnc(N3CCCCNC(=O)C[C@@H](c4ccccc4)NCCC3)c2c1C 2356133885 KBXYCUXGXRYPHK-IBGZPJMESA-N 481.622 3.614 0 50 JHAA CCOc1ccc(Cn2c(SCc3ccccc3F)nc3c2c(=O)n(C)c(=O)n3C)cc1OCC 719990 YVGSNRKYWIUJFT-UHFFFAOYSA-N 498.580 3.711 0 50 JHAA Cc1cc(C)c(S(=O)(=O)N2CCN(S(=O)(=O)c3c(C)cc(C)cc3C)[C@H](C)C2)c(C)c1 1156333 JPVWRTSCNIJBCX-OAQYLSRUSA-N 464.653 3.621 0 50 JHAA NS(=O)(=O)c1ccc(CNC(=O)c2cc(-c3ccccn3)nc3ccc(Br)cc23)cc1 2867520 UTVQZNMLKJBREM-UHFFFAOYSA-N 497.374 3.637 0 50 JHAA COc1ccc(C)cc1S(=O)(=O)N1CCC[C@H](C(=O)Nc2ccc(Br)cc2F)C1 2890014 JXDPGEZDVFTAAR-AWEZNQCLSA-N 485.375 3.945 0 50 JHAA O=C(NC1CC1)c1cn(C2CCCCC2)cc(C(=O)N[C@@H](c2cccnc2)C(F)(F)F)c1=O 11782441 ATJHLNRVDMVKGF-FQEVSTJZSA-N 462.472 3.674 0 50 JHAA CC[C@@H](NC(=O)C[C@@]1(c2ccccc2C)CC(=O)N(CCCOC)C1=O)c1nc2cc(C)ccc2[nH]1 11789541 JJHIFVUJOHJVNI-PIKZIKFNSA-N 490.604 3.871 0 50 JHAA Cc1n[nH]c(C)c1CCC(=O)NCc1c(C)ncc2c1CCN(C(=O)/C(F)=C/c1ccccc1)C2 11791250 VDRCAVVVFRLQIG-MXAYSNPKSA-N 475.568 3.874 0 50 JHAA COc1ccccc1[C@@]1(CC(=O)N2CCC[C@H]2c2nc3ccccc3s2)CC(=O)N(C)C1=O 12038416 OTJYXZFDGRYGHP-BVZFJXPGSA-N 463.559 3.685 0 50 JHAA COc1ccc(OC)c(-c2ccnc(-n3ncc(C(=O)NCc4cccnc4)c3C3CC3)n2)c1 12243617 VEKROAVRTJOWJI-UHFFFAOYSA-N 456.506 3.549 0 50 JHAA COc1cc([C@H]2CC(=O)Nc3c2c(=O)nc2sccn32)ccc1OCc1cccc(F)c1 12419451 TXLVATKVQVFBFJ-MRXNPFEDSA-N 451.479 3.957 0 50 JHAA COc1cccc(CN2CC(=O)N(Cc3cccc(OC)c3)C[C@H](OCc3c(C)noc3C)C2)c1 14530708 DUAYBMHMNQZRMA-RUZDIDTESA-N 479.577 3.738 0 50 JHAA Cc1csc(CN(C)C(=O)c2c(CCc3ccccc3)n(CCN(C)C)c(C)cc2=O)n1 14992885 NYUQUWPBXXXYEM-UHFFFAOYSA-N 452.624 3.541 0 50 JHAA C[C@@H](Oc1ccc2c(c1)OCO2)C(=O)Nn1c(=S)[nH]c2sc(Cc3ccccc3)cc2c1=O 20312363 ZDRYHEIYUWACRL-CYBMUJFWSA-N 481.555 3.978 0 50 JHAA CCn1nc(C)c(/C=c2/sc3n(c2=O)[C@H](c2ccccc2)C(C(=O)Nc2ccccc2)=C(C)N=3)c1C 20602301 XCZYRTSJGNBVQJ-OWXSRONMSA-N 497.624 3.707 0 50 JHAA COc1ccc([C@@H]2[C@@H]3C(=O)N(c4ccc(C)cc4)C(=O)[C@@H]3ON2c2ccccc2)c(C(=O)O)c1OC 137791796 MGSRZZZNMSSJNF-WMTXJRDZSA-N 488.496 3.762 0 50 JHAA O=C(NCc1ccccc1)[C@H](c1ccccc1)N1CCN(S(=O)(=O)c2cccc(Cl)c2)CC1 225491603 OFTNZGCNZHXQFC-DEOSSOPVSA-N 484.021 3.704 0 50 JHAA O=C1[C@@H]2[C@H](C(=O)N1c1ccc(F)cc1)[C@H]1C[C@@H]2[C@@H]2[C@H](c3ccc(O)cc3)c3sc(=O)[nH]c3S[C@H]12 240122494 WAIVVPIJQYNADL-DXXZMKCOSA-N 494.569 3.959 0 50 JHAA COc1ccc(N2C[C@H](C(=O)N[C@H](CC(C)C)c3nc4ccccc4n3C)CC2=O)c(OC)c1 252522919 BKJCVPUPNNKXFD-YLJYHZDGSA-N 464.566 3.847 0 50 JHAA COc1cccc(-n2c(=O)nc(O)c3ccc(-c4cc5c(C)c(C)c(=O)oc5c(C)c4O)nc32)c1 1857526569 MJRQXMBJNROLKU-UHFFFAOYSA-N 471.469 3.899 0 50 JHAA O=C(CNc1cccc(-c2cn(Cc3coc(-c4ccc(Cl)cc4)n3)nn2)c1)N1CCOCC1 2325776745 RXMOJGBPNIJJFL-UHFFFAOYSA-N 478.940 3.573 0 50 JHAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)c(OCC)c3)c(=O)n2[C@@H]1c1ccc(C)cc1 665033 GLMRTGCDJSYFPT-DLBLZJNESA-N 492.597 3.514 0 50 JHAA COc1ccc(NC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1 854506 PUFOCQBQRYDZHY-UHFFFAOYSA-N 470.547 3.855 0 50 JHAA CCOc1c(Cl)cc(C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1Cl 1131548 HPPLLVBPLFAQFT-UHFFFAOYSA-N 459.351 3.665 0 50 JHAA COC(=O)c1cc(OC)c(OC)cc1NC(=S)Nc1sc2c(c1C(=O)OC)CCC2 2853510 BGQQZFIVTWPYOP-UHFFFAOYSA-N 450.538 3.636 0 50 JHAA Cc1oc(-c2ccccc2NC(=O)[C@H]2CCCO2)nc1CNC(=O)c1cccc(N2CCCC2=O)c1 11782911 SRSQSVBOLWTINT-HSZRJFAPSA-N 488.544 3.824 0 50 JHAA COCCNC(=O)c1cn(CCC(C)C)cc(C(=O)N(C)Cc2cccc3ccccc23)c1=O 11909844 SYYSHAIENXGTOE-UHFFFAOYSA-N 463.578 3.696 0 50 JHAA O=C(c1ccccc1F)N1CCC([C@@]2(c3cccnc3)NC(=O)N(CCc3cccs3)C2=O)CC1 11912961 WCEDRCFNWZODBK-SANMLTNESA-N 492.576 3.824 0 50 JHAA COC(=O)CSc1ncc(-c2ccc(F)cc2)c([C@@H]2CCCN(C(=O)c3cccnc3OC)C2)n1 11998124 GOUILCKMAYJCOQ-QGZVFWFLSA-N 496.564 3.971 0 50 JHAA CCN(CC)[C@H]1CCN(C(=O)c2cnn(-c3ncc4c(n3)-c3ccc(OC)cc3CC4)c2C2CC2)C1 12217754 XDYGGDPBIAHZBD-NRFANRHFSA-N 486.620 3.870 0 50 JHAA CCc1c(C(=O)NCc2cn3cc(C)sc3n2)c(=O)cc(C)n1Cc1ccccc1OC 12242465 YNGAOEZPOIVEEC-UHFFFAOYSA-N 450.564 3.724 0 50 JHAA O=C(c1cnn(-c2ncc3c(n2)-c2ccccc2CC3)c1C1CC1)N1CCN(c2ccc(O)cc2)CC1 12247446 WCFWLHPQSUVMER-UHFFFAOYSA-N 492.583 3.973 0 50 JHAA O=C(c1nn(CCCc2cccnc2)c2c1CN(C(=O)c1n[nH]c3ccccc13)CC2)N1CCCCC1 14539099 DBARHYVMZIEWSW-UHFFFAOYSA-N 497.603 3.612 0 50 JHAA COCCn1cc(C(=O)NC2CCCCCCC2)c(=O)c(C(=O)N(C)Cc2ccsc2)c1 14990717 UZJDMFLPSZFZRF-UHFFFAOYSA-N 459.612 3.671 0 50 JHAA Cc1ncc2c(c1CNS(=O)(=O)Cc1ccccc1)CCN(C(=O)CCCc1cccs1)C2 14997207 RFAVWBGNWYYBAP-UHFFFAOYSA-N 483.659 3.979 0 50 JHAA O=C(NCCN1CCOCC1)c1cc2nc(-c3ccc(Cl)c(Cl)c3)cc(C(F)(F)F)n2n1 19848799 JDNHDAACVWNDOU-UHFFFAOYSA-N 488.297 3.784 0 50 JHAA O=C(COC(=O)[C@H](Cc1ccccc1)N1C(=O)[C@H]2[C@H]3C=C[C@@H]([C@H]4C[C@H]43)[C@H]2C1=O)c1ccc(Cl)cc1 239433173 XHRQGGIIPBOCPF-FQBMDWTRSA-N 489.955 3.730 0 50 JHAA COc1cccc([C@]2(CC(=O)N(C)Cc3ccc(F)cc3)CC(=O)N(C3CCCC3)C2=O)c1 299759753 MXZAYKNNVOSAAX-SANMLTNESA-N 452.526 3.822 0 50 JHAA O=C(NCCc1ccc2c[nH]nc2c1)c1ccccc1NS(=O)(=O)c1cc(F)ccc1F 1449371266 FCUOTWCHPKZNCL-UHFFFAOYSA-N 456.474 3.614 0 50 JHAA O=C(c1n[nH]c2c1CCC2)N1CCCC(=O)N2CCCC[C@H]2CCc2cccc(c2)OCC1 1857697658 GXMFOWYDXCCKQO-FQEVSTJZSA-N 450.583 3.527 0 50 JHAA CC(=O)N[C@@H](Cc1c[nH]c2cc(F)ccc12)C(=O)N[C@H](CCCCC(=O)O)c1ccccc1 1875334291 ISGOWSTUUMGMQD-GGAORHGYSA-N 453.514 3.857 0 50 JHAA CCOc1ccccc1N(CC(=O)NCc1ccc(OC)cc1)S(=O)(=O)c1ccc(C)cc1 622306 AWPLUEIEQXCUDV-UHFFFAOYSA-N 468.575 3.914 0 50 JHAA COc1ccc(/C=C/C(=O)NCC2CCN(C(=O)/C=C/c3ccc(OC)c(OC)c3)CC2)cc1OC 652407 GZPPTPPLERPDEY-MKICQXMISA-N 494.588 3.802 0 50 JHAA COc1ccc(N(CC(=O)NCc2ccccc2C)S(=O)(=O)c2ccc(C)cc2)cc1OC 869482 FBODBPHOYCPTEW-UHFFFAOYSA-N 468.575 3.832 0 50 JHAA COc1ccc(OC)c(N(CC(=O)Nc2c(F)cccc2F)S(=O)(=O)c2ccccc2)c1 2852309 JPIIMOSEJKLQHP-UHFFFAOYSA-N 462.474 3.816 0 50 JHAA COc1cc(OC)c([C@@H]2Oc3nc(SC)nnc3-c3ccccc3N2C(C)=O)cc1OC 6577842 CXCDTNFEMFAALJ-NRFANRHFSA-N 454.508 3.730 0 50 JHAA COC(=O)c1ccccc1NC(=O)Cn1c(=O)n(-c2ccc(Cl)cc2)c(=O)c2c(C)c(C)sc21 8592125 INRHBADGKNBVAB-UHFFFAOYSA-N 497.960 3.909 0 50 JHAA O=C(COc1ccc(N2C[C@H](C(=O)NCCc3ccccc3)CC2=O)cc1)Nc1ccc(F)cc1 9233618 HFDAHAVIQYBECL-HXUWFJFHSA-N 475.520 3.555 0 50 JHAA COc1ccc(OC)c(-c2cc(Cl)c3c(c2)C[C@@H](CNC(=O)[C@@H](NC(C)=O)C(C)C)O3)c1 12099747 RGDITDGLTVFVJO-AVRDEDQJSA-N 460.958 3.605 0 50 JHAA COC(=O)c1c(NC(=O)c2ccoc2)c2cc(NCc3cn(C)nc3C)cnc2n1CC(C)C 14538755 KAYDPUPMNSXFOH-UHFFFAOYSA-N 464.526 3.978 0 50 JHAA O=C(NCCn1ccnc1)c1cc(NCCc2ccccc2)cc(S(=O)(=O)Nc2ccccc2)c1 14733034 RRJHIZHXCZKESW-UHFFFAOYSA-N 489.601 3.769 0 50 JHAA COCCCN1C(=O)C[C@@](CC(=O)N2CCCC[C@H]2c2cccnc2)(c2ccccc2Cl)C1=O 14888580 UZSMMYLGEYYZEO-NVQXNPDNSA-N 483.996 3.912 0 50 JHAA Cc1cnc(SCCN2CCOCC2)nc1[C@H]1CCCN(C(=O)/C=C/c2ccc(F)cc2)C1 20598673 FFGWDQHNJLHVSI-JLXBBBJOSA-N 470.614 3.768 0 50 JHAA Cc1nonc1CN(C)Cc1cc(-c2ccc(F)cc2)ccc1OCC(=O)N1CCCC[C@@H]1CO 299759889 OPYCUZFEIKOPGE-HSZRJFAPSA-N 482.556 3.568 0 50 JHAA COC(=O)c1cccc(CN2CCCC(=O)N3CCCC[C@@H]3CCc3cccc(c3)OCC2)n1 1857695504 MGXKELSDJCMEQH-HSZRJFAPSA-N 465.594 3.857 0 50 JHAA Cc1ccc2nnc(CNC(=O)c3ccc4c(=O)n(Cc5ccccc5Cl)c(S)nc4c3)n2c1 1875279453 IPMFEHCPADNTBY-UHFFFAOYSA-N 490.976 3.668 0 50 JHAA COC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(Nc3nc(C(F)(F)F)nc4ccccc34)cc2)C1 1875391230 KKPXGAGEUFDPAV-AWEZNQCLSA-N 494.495 3.966 0 50 JHAA Cc1ccc(OCC(=O)NS(=O)(=O)c2cc(F)c(F)c(Br)c2)c2c1[C@@H](C)CC2=O 2325866196 CXELIVDJSTWLIX-JTQLQIEISA-N 488.306 3.610 0 50 JHAA Cc1cc(Br)ccc1OCC(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 675006 LXHJEUZVVKAMCB-UHFFFAOYSA-N 453.358 3.560 0 50 JHAA COc1ccc(NC(=O)CN(CCc2ccccc2)S(=O)(=O)c2ccccc2)c(OC)c1 861938 XRYMTTHKLSZJNZ-UHFFFAOYSA-N 454.548 3.576 0 50 JHAA O=C(/C=C/c1ccc2c(c1)OCO2)Nc1ccc(S(=O)(=O)Nc2cnc3ccccc3n2)cc1 1113876 PFJBPXDSCODZJD-WUXMJOGZSA-N 474.498 3.811 0 50 JHAA O=C(c1nn2c(c1Br)N[C@@H](c1ccccc1)C[C@H]2C(F)(F)F)N1CCOCC1 1214857 QRWGMXFAQDFDSY-OLZOCXBDSA-N 459.266 3.778 0 50 JHAA COC(=O)c1ccccc1NC(=O)CSc1nnc(NC(=O)/C=C/c2ccccc2)s1 2819421 FUJXPCPEIWMQNK-VAWYXSNFSA-N 454.533 3.707 0 50 JHAA CCOC(=O)[C@H]1CCCN(C2CCN([C@H]3CCC(=O)N(Cc4ccc(C)cc4)CC3)CC2)C1 11911310 HMULRVUDBWOQGL-ZEQRLZLVSA-N 455.643 3.616 0 50 JHAA CCOC(=O)c1cnn(-c2cc(=O)n(C)c3ccccc23)c1CNC1C2CC3CC(C2)CC1C3 12038901 SZWVGKFPLIQPGH-UHFFFAOYSA-N 460.578 3.815 0 50 JHAA Cc1cc(C(=O)N2CCC([C@]3(Cc4ccc(F)cc4)NC(=O)N(CC4CC4)C3=O)CC2)c(C)o1 12157662 KSKRPVHKQPHTOL-SANMLTNESA-N 467.541 3.831 0 50 JHAA COc1ccc(C(=O)N2CCC([C@]3(c4cccnc4)NC(=O)N(Cc4ccsc4)C3=O)CC2)cc1 12162661 OQERGQOFMURVKH-AREMUKBSSA-N 490.585 3.651 0 50 JHAA O=C(Nc1ccnn1C1CCN(C(=O)[C@@H]2CC23CCCCC3)CC1)c1ccc2c(c1)OCO2 12202397 DHSZNKWVDQMQNK-IBGZPJMESA-N 450.539 3.998 0 50 JHAA O=C1N(CCCc2cccnc2)C(=O)C2(CCN(Cc3ccncc3)CC2)N1Cc1ccccc1 14747709 VWAZWPAGQBIYFT-UHFFFAOYSA-N 469.589 3.908 0 50 JHAA Cc1nc(N2CCC[C@@H](C(=O)NCc3cccc(Cl)c3)C2)nc2cc(S(C)(=O)=O)ccc12 14882632 BSKHTYHIVOFJJY-QGZVFWFLSA-N 472.998 3.528 0 50 JHAA COC(=O)c1c(OCCc2ccccn2)cc(=O)n2c1CCN(Cc1cc(C)c(C)cc1C)CC2 20997487 NQVPAUPGOQTRHK-UHFFFAOYSA-N 475.589 3.635 0 50 JHAA Cc1ccccc1CNC(=O)C1CCN(C(=O)c2ncn3c2CO[C@H](c2ccccc2)C3)CC1 169758730 NPSALRCEGOGTTM-DEOSSOPVSA-N 458.562 3.632 0 50 JHAA CC(C)[C@H](C(=O)N[C@@H]1CC2(CCN(C)CC2)Oc2ccccc21)n1nnc(-c2ccccc2)n1 195607467 PMXJNZVBXMAYSW-FYYLOGMGSA-N 460.582 3.642 0 50 JHAA CC(C)c1cc(C(=O)N2CCC3(CC2)C[C@H]3C(=O)NCC2(c3ccccc3)CCOCC2)[nH]n1 299799947 XWLYIRAMZZGFII-NRFANRHFSA-N 464.610 3.640 0 50 JHAA COc1ccnc(CNC(=O)N2CCC[C@]3(CCN(Cc4ccc(Cl)c(Cl)c4)C3)C2)n1 1875302526 UJNXAGSBPGUJEF-JOCHJYFZSA-N 464.397 3.990 0 50 JHAA O=C(Cc1ccc(OCc2ccncc2)cc1)NS(=O)(=O)Cc1ccc(Br)cc1 1875350583 SOTRZHSZVFXRJU-UHFFFAOYSA-N 475.364 3.612 0 50 JHAA Cc1ccc(NC(=O)COc2ccc(CCN3C(=O)N[C@@H](c4cccc(O)c4)C3=O)cc2)cc1 2325879125 IWBIQEJBCYLSMK-DEOSSOPVSA-N 459.502 3.554 0 50 JHAA CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccco3)c(=O)n2[C@@H]1c1cccs1 678678 DWCQXZSEATZNGJ-JOIYNNFJSA-N 462.552 3.590 0 50 JHAA O=C(CCNS(=O)(=O)c1ccccc1)Nc1ccc(Br)cc1C(=O)c1ccccc1 1147734 LJPBODVMELOHHW-UHFFFAOYSA-N 487.375 3.987 0 50 JHAA O=C(NC(=S)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)c1ccc(Br)cc1 2397629 IWUODSYNAWBMJF-UHFFFAOYSA-N 497.421 3.833 0 50 JHAA CCCc1cc2c(=O)n(NC(=O)c3cnn4c(C(F)F)cc(C5CC5)nc34)c(C)nc2s1 2780410 IYHAKNKPTHXIJK-UHFFFAOYSA-N 458.494 3.961 0 50 JHAA Cn1nccc1-c1nnc(SCC(=O)Nc2ccc(Br)cc2F)n1C1CC1 2793516 KXXBCJZITOIKFA-UHFFFAOYSA-N 451.325 3.646 0 50 JHAA CCOC(=O)CSc1nnc(CCN2C(=O)c3cccc4cccc(c34)C2=O)n1-c1ccccc1 8431578 FJMKDXVJSJFXDV-UHFFFAOYSA-N 486.553 3.914 0 50 JHAA C[C@H](CNS(=O)(=O)c1ccc(F)c(F)c1)Oc1cccc(CN(C)Cc2ccoc2)c1 11981001 CBDATMOMFLVPHW-MRXNPFEDSA-N 450.507 3.936 0 50 JHAA CCC[C@]1(C2CCN(C(=O)Cc3ccc4ccccc4c3)CC2)NC(=O)N(C[C@@H]2CCCO2)C1=O 12161456 ZVPQULHNEAUIQU-RBJSKKJNSA-N 477.605 3.891 0 50 JHAA O=C(NCCc1cccc(F)c1)c1cn(C[C@H]2CCCO2)cc(C(=O)NC2CCCCCCC2)c1=O 12166136 IMMMAOCFGWFCGX-HSZRJFAPSA-N 497.611 3.982 0 50 JHAA CC(C)NS(=O)(=O)c1cc(NCc2ccsc2)cc(C(=O)NCc2cn3ccccc3n2)c1 14746828 VRCRQRVILIILTM-UHFFFAOYSA-N 483.619 3.625 0 50 JHAA COc1ccc2ccccc2c1CN[C@@H]1CCc2c(c(C(=O)N3CCOCC3)nn2CC(C)C)C1 14747306 AZIBBFCFQZDWFN-OAQYLSRUSA-N 476.621 3.820 0 50 JHAA COc1cccc(C[C@H](C2CCN(C(=O)[C@@H]3CCCCN3C)CC2)N(C)C(=O)c2ccco2)c1 15002880 ZNKMHQPCPJEGBC-BJKOFHAPSA-N 467.610 3.694 0 50 JHAA CCc1ccccc1N(CC(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1)S(C)(=O)=O 15821557 GGBNYNSEEOTKAE-UHFFFAOYSA-N 491.657 3.949 0 50 JHAA CCN1CCC(N[C@@H]2C[C@@H](C(=O)NC(C)C)N(CC(c3ccccc3)c3ccccc3)C2)CC1 23361717 ZEIUYUCQXAOVPF-IAPPQJPRSA-N 462.682 3.860 0 50 JHAA C[C@H](OC(=O)c1c2c(nc3ccccc13)/C(=C\c1ccco1)CC2)C(=O)N(C)[C@@H]1CCS(=O)(=O)C1 729049021 BERVVJXTJMAQCI-MJLVVAAFSA-N 494.569 3.505 0 50 JHAA CC(C)Oc1ccc2nnc(CCCC(=O)N[C@H]3CC[C@H](CN4Cc5ccccc5C4=O)CC3)n2n1 1775971750 MKDJWSKAXLODDO-XUTJKUGGSA-N 490.608 3.565 0 50 JHAA COc1ccc(C)cc1N(CC(=O)Nc1ccccc1C(=O)N[C@H](C)c1ccccc1)S(C)(=O)=O 1145150 KORADQLSPWPCKB-LJQANCHMSA-N 495.601 3.899 0 50 JHAA COc1ccc(OC)c(N(CC(=O)Nc2cccc(F)c2)S(=O)(=O)c2ccc(C)cc2)c1 1146543 WUHYLHWICFOQQQ-UHFFFAOYSA-N 458.511 3.985 0 50 JHAA CCOc1ccccc1N(CC(=O)Nc1ccccc1C(=O)OC)S(=O)(=O)c1ccccc1 1207385 GWQMTXQHXZJKTO-UHFFFAOYSA-N 468.531 3.706 0 50 JHAA CC(=C\c1ccccc1)/C=C1/SC(=O)N(CCCC(=O)Nc2ccc(S(N)(=O)=O)cc2)C1=O 6162592 RMHVHHQWVLFWDD-MJOZVEEZSA-N 485.587 3.736 0 50 JHAA COc1ccc(C[C@@]2(CCC(=O)N3CCN(c4ccccc4)C[C@@H]3C)CCC(=O)N2)c(F)c1 11840104 KVBUZENYGXGQAZ-SIBVEZHUSA-N 453.558 3.543 0 50 JHAA CC[C@H](C)C(=O)N1CCc2c(sc(S(=O)(=O)Nc3ccccc3C)c2C(=O)OC)C1 11963571 NAACHMRDLLGNMR-ZDUSSCGKSA-N 450.582 3.575 0 50 JHAA O=C(C[C@]1(c2ccccc2)CC(=O)N(CC2CCCCC2)C1=O)N(CCO)Cc1ccccc1 12097876 UIBYPMXFBPHKMF-MUUNZHRXSA-N 462.590 3.675 0 50 JHAA CN(CCc1ccccn1)C(=O)c1cn(C[C@H]2CCCO2)cc(C(=O)NC2CCCCCCC2)c1=O 12149776 OMBJXIYLTKQTJD-HSZRJFAPSA-N 494.636 3.580 0 50 JHAA COc1ccc(CN(C)Cc2nnc(SCc3ccccn3)n2C[C@H]2CCCO2)cc1OC 12150731 IOJUGCBRBZPKFZ-HXUWFJFHSA-N 469.611 3.794 0 50 JHAA CCN(CC)[C@@H]1CCN(C(=O)c2cnn(-c3ncc4c(n3)-c3cc(OC)ccc3CC4)c2C2CC2)C1 12190453 QMGIMISIMKLVPA-OAQYLSRUSA-N 486.620 3.870 0 50 JHAA O=C(NCc1ccccn1)c1nn(CCc2ccccc2)c2c1CN(Cc1cccc3c1OCO3)CC2 14744658 OQHQMSCYPNDJPX-UHFFFAOYSA-N 495.583 3.738 0 50 JHAA COC(=O)c1cc(C2CC2)nc2c1c(=O)n(Cc1cc(C)ccc1C)c(=O)n2-c1ccccc1 20357145 FLVFOXNXEHIFPW-UHFFFAOYSA-N 455.514 3.877 0 50 JHAA CC(C)[C@H](NC(=O)[C@H]1CC[C@H](CNS(=O)(=O)c2ccccc2)CC1)C(=O)NC1CCCCCC1 245256569 RMLXJWZPTYHBJX-HFMPRLQTSA-N 491.698 3.751 0 50 JHAA COc1ccc([C@H](CC(=O)Nc2ccc(O)cc2)c2c(O)cc(C)oc2=O)c(OC)c1OC 409415642 VIOTWGWHHACEIB-KRWDZBQOSA-N 455.463 3.546 0 50 JHAA biogenic CN(Cc1cccc(C(N)=O)c1)C(=O)[C@H](NC(=O)Cc1ccc(Br)cc1)c1ccccc1 918680170 TZXUGUGGYYYYJU-HSZRJFAPSA-N 494.389 3.607 0 50 JHAA O=C(c1cc(N2CCOCC2)no1)N1CCCCN2CCCC[C@@H]2CCc2cccc(c2)OCC1 1857697122 WESTYWMSAQJARF-HSZRJFAPSA-N 482.625 3.613 0 50 JHAA CCOC(=O)[C@@H](Cc1ccccc1Cl)NC(=O)C[C@@H](NC(C)=O)c1ccc(Br)cc1 2325850744 GSQXPTJUJWWHFT-WOJBJXKFSA-N 495.801 3.960 0 50 JHAA COc1cc2sc(NC(=O)[C@@H](C)NC(=O)c3cc4c(C)nn(C)c4s3)nc2cc1Cl 2325854342 YPYZZRRXBOUSIU-SECBINFHSA-N 463.972 3.972 0 50 JHAA COC(=O)c1cc(S(=O)(=O)N[C@H](c2cncc(Br)c2)C2CC2)sc1Cl 2325861886 BLCWAZDCELGQHC-ZDUSSCGKSA-N 465.778 3.775 0 50 JHAA COc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC[C@H]2CCCO2)ccc1OCc1ccccc1 861179 RHQYAUVCXMTPTI-AUSIDOKSSA-N 452.507 3.624 0 50 JHAA biogenic CCn1c(SCC(=O)Nc2cc(C)ccc2OC)nnc1[C@@H](C)NC(=O)c1ccc(OC)cc1 1066997 JJIQZGOTNBYHLV-MRXNPFEDSA-N 483.594 3.845 0 50 JHAA COC(=O)COc1ccc(NC(=O)Cn2nc(-c3ccc(C)cc3)c3ccccc3c2=O)cc1 1070671 IUBNQOKOAOZDSM-UHFFFAOYSA-N 457.486 3.562 0 50 JHAA COC(=O)c1ccc(OC(=O)CCN2C(=O)[C@@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)cc1 1135584 HDGADFLOIICSDL-CVQXOBEKSA-N 481.504 3.661 0 50 JHAA CSc1ccc([C@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C\c4ccc(O)cc4)c(=O)n32)cc1 2895326 TVCMMVZODVRIGW-WLJFKGHSSA-N 480.611 3.614 0 50 JHAA CC[C@H](Sc1nc2nccnc2c(=O)n1Cc1ccc(F)cc1)C(=O)NC1CCCCC1 8588248 CXRSHYBETYQTLA-SFHVURJKSA-N 455.559 3.694 0 50 JHAA C[C@@H](NC(=O)CCc1ccccc1)c1nnc2n1CCN(Cc1ccc3ncccc3c1)CC2 12149060 WSEHDGGDAIRQAN-HXUWFJFHSA-N 454.578 3.695 0 50 JHAA COc1ccc2c(c1)CCc1cnc(-n3ncc(C(=O)N4CCC(N5CCCCC5)CC4)c3C)nc1-2 12279636 JZMWUCOMOYYELI-UHFFFAOYSA-N 486.620 3.835 0 50 JHAA CCCCNC(=O)c1cn(C(C)C)cc(C(=O)N2CCC(O)(c3ccc(Cl)cc3)CC2)c1=O 12333256 WLAJOXLYZJTBDR-UHFFFAOYSA-N 474.001 3.736 0 50 JHAA COc1cc(CN(C(=O)C2CCC2)[C@H]2CCCCNC2=O)ccc1OCCc1scnc1C 12512874 ZQCYXYPFMDHMDK-FQEVSTJZSA-N 471.623 3.879 0 50 JHAA Cn1cc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3ccccc3Sc3ccccc3)C2)cn1 13959976 FKAQXXQIUHVPJK-KRWDZBQOSA-N 456.593 3.611 0 50 JHAA Cn1cc(Cn2cnc3sc4c(c3c2=O)CC[C@@H](NCc2ccccc2OC(F)(F)F)C4)cn1 14989393 POIFELBVNBTTEC-MRXNPFEDSA-N 489.523 3.786 0 50 JHAA COc1ccc(-n2nc(C(=O)NCc3ccc(S(N)(=O)=O)cc3)cc2-c2ccc(C)c(C)c2)cc1 1859394308 ZTNAHJKBCQHLHE-UHFFFAOYSA-N 490.585 3.742 0 50 JHAA CN(CCCc1cc(-c2ccc(F)cc2)n(C)n1)CC(=O)NC1CCN(C(=O)C2CCCCC2)CC1 1875255588 LOIAELVNQKDOQW-UHFFFAOYSA-N 497.659 3.778 0 50 JHAA COc1cc(NC(=O)[C@@H]2CCN(c3ccc(Cl)c(Cl)c3)C2=O)ccc1N1CCOC1=O 1875256292 DCLPHFHALBKWOJ-AWEZNQCLSA-N 464.305 3.950 0 50 JHAA COC(=O)[C@H]1CN(S(=O)(=O)c2cc(Br)ccc2OC(C)C)Cc2ccccc21 2325818908 FBHXHASYVJXIER-KRWDZBQOSA-N 468.369 3.697 0 50 JHAA O=C(c1ccc(C2CC2)o1)N1C[C@@H]2C[C@H]1CN2C(=O)[C@@H]1COc2c(Br)cccc2C1 2325828969 XAEPGEYDLWXFHF-ULQDDVLXSA-N 471.351 3.596 0 50 JHAA C[C@H](c1ccccc1)[C@@H](NC(=O)Nc1cnc(-c2ccc(Br)s2)nc1)C(N)=O 2325860870 XRPLAQQICXHZAX-BDJLRTHQSA-N 460.357 3.747 0 50 JHAA COc1cccc(N2C(=O)[C@@H](CC(=O)Nc3ccccc3)N(Cc3ccc4c(c3)OCO4)C2=O)c1 2729868 WXGRXAYSJQSHQG-OAQYLSRUSA-N 473.485 3.790 0 50 JHAA CCOc1ccc(CCn2c(Cn3nnc(-c4ccccc4)n3)n[nH]c2=S)cc1OCC 2791866 FTCZBGHLTMXCBB-UHFFFAOYSA-N 451.556 3.683 0 50 JHAA O=C(CNC(=O)c1ccc(Cl)cc1)NCC(=O)OCC(=O)c1ccc(C2CCCCC2)cc1 10041714 YQUFWRINXWOAPF-UHFFFAOYSA-N 470.953 3.660 0 50 JHAA O=C(Nc1cnn(-c2ccc(C(=O)N(Cc3ccccn3)C[C@H]3CCCO3)cc2)c1)c1ccoc1 11791268 RSVXJHHPYYHJMU-XMMPIXPASA-N 471.517 3.934 0 50 JHAA COc1cc(CN2CCC([C@@]3(C)NC(=O)N(C4Cc5ccccc5C4)C3=O)CC2)ccc1F 12195784 OYTCPVSPYVGKOG-AREMUKBSSA-N 451.542 3.524 0 50 JHAA C[C@@H](NC(=O)c1ccco1)c1nnc2n1CCN(Cc1ccc(OCc3ccccc3)cc1)CC2 12280508 NAAGLDJZBSAGCQ-HXUWFJFHSA-N 471.561 3.999 0 50 JHAA COc1ccc(CN2C[C@@H](COc3cccc(F)c3)C[C@@H](C(=O)N3CCCC3)C2)cc1OC 14746088 LTYZWXVDVOZFDU-LEWJYISDSA-N 456.558 3.982 0 50 JHAA Cn1c(CCNC(=O)c2ccc(N3CCCC3=O)cc2)nnc1SCc1cccc(Cl)c1 14881152 JCYUXOHGKMVWRD-UHFFFAOYSA-N 469.998 3.860 0 50 JHAA CC1(C)C[C@@H](N2C(=O)c3cccc(N4CCC(C(=O)NCc5ccc(F)cc5)CC4)c3C2=O)CCO1 14986344 POAXYMSTTNUVFF-NRFANRHFSA-N 493.579 3.912 0 50 JHAA Cc1cnc(SCCN2CCOCC2)nc1[C@H]1CCCN(C(=O)Cc2c[nH]c3ccccc23)C1 14986553 NYPCANHKCAOOIS-FQEVSTJZSA-N 479.650 3.639 0 50 JHAA CN1CCN(c2oc(-c3ccccc3)nc2S(=O)(=O)c2ccc(Br)cc2)CC1 15919284 LVQMTENQPGLUMJ-UHFFFAOYSA-N 462.369 3.689 0 50 JHAA CCOc1cc(S(=O)(=O)N2CCN(c3ccc(CC)cc3)CC2)ccc1Br 225540186 CLIKUJUSOCECDX-UHFFFAOYSA-N 453.402 3.921 0 50 JHAA O=C(Nc1cccc(N2CCC(NC[C@@H]3CCCN(c4ncccn4)C3)CC2)c1)c1cccnc1 299792494 FZHZYZBYLPUKJQ-NRFANRHFSA-N 471.609 3.599 0 50 JHAA C[C@@H](C(=O)N1CCC(c2nc(-c3cccnc3)ncc2-c2ccccc2)CC1)N1CCOCC1 299799800 SQTNILQNJRMLSI-FQEVSTJZSA-N 457.578 3.632 0 50 JHAA O=C(c1onc2ncccc12)N1CCCC(=O)N2CCCC[C@H]2CCc2cccc(c2)OCC1 1857703057 HFCGJVYYKZOOCX-FQEVSTJZSA-N 462.550 3.852 0 50 JHAA CN(C)c1c(F)cc(-c2nc([C@H]3CCS(=O)(=O)C3)n(C[C@@H]3CCCC3(F)F)n2)cc1F 1875348368 OOAORPHFDWGPGM-JSGCOSHPSA-N 460.497 3.627 0 50 JHAA O=C1c2ccccc2C(=O)N1CCOc1ccc(NC(=O)N2C[C@H](CCO)c3ccccc32)cc1 1875352023 QISCFXSBFIKOKB-SFHVURJKSA-N 471.513 3.880 0 50 JHAA Cc1ccc(C(=O)O)c(-c2cn([C@H]3CC[C@@H](C(=O)N[C@@H]4CCN(C5CCCC5)C4)CC3)nn2)c1 1875355567 MXVXEIQOWUEQMB-SBHAEUEKSA-N 465.598 3.816 0 50 JHAA COc1ccc(N(CC(=O)Nc2ccccc2C)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1 842992 GIQMEKSNCZQAQE-UHFFFAOYSA-N 470.547 3.855 0 50 JHAA COc1cc(-c2cc(C(F)(F)F)n3ncc(C(=O)NCc4cccnc4)c3n2)cc(OC)c1OC 862893 WECVTANXVKQPLY-UHFFFAOYSA-N 487.438 3.766 0 50 JHAA CCn1c(COc2cc(C)cc(C)c2)nnc1SCC(=O)N1CCN(c2ccccc2)CC1 8666270 CXQWGSGSTSETPG-UHFFFAOYSA-N 465.623 3.935 0 50 JHAA COc1cccc(C[C@@H](C2CCN(C(=O)CC3CCCC3)CC2)N(C)C(=O)c2ccn(C)n2)c1 11782491 VQIJDWWOCGYLAS-VWLOTQADSA-N 466.626 3.931 0 50 JHAA COc1cc(C[C@]2(CCC(=O)N(C)Cc3nc(-c4ccccc4)no3)CCC(=O)N2)ccc1F 11786351 VCUAYSYZRSYOHB-RUZDIDTESA-N 466.513 3.514 0 50 JHAA O=C(c1ccsc1)N1CCC([C@@]2(Cc3ccccc3)NC(=O)N(Cc3cccnc3)C2=O)CC1 12027886 WMXRJBLBFSVQAQ-AREMUKBSSA-N 474.586 3.729 0 50 JHAA COCCN1C(=O)N(Cc2cccc3ccccc23)C(=O)C12CCN([C@H](C)CCn1cccn1)CC2 14755170 QWJAVAGQGMUNEG-JOCHJYFZSA-N 489.620 3.760 0 50 JHAA O=c1c2c3c(sc2ncn1Cc1cccc(F)c1)C[C@@H](N1CCN(c2ccccn2)CC1)CC3 14990713 ULYKUDGECOPSTP-FQEVSTJZSA-N 475.593 3.720 0 50 JHAA COc1ccccc1CNC(=O)c1c(OC)cc(=O)n2c1CCN([C@@H](C)CCc1ccccc1)CC2 15005227 OGXCPMLBECYYJW-NRFANRHFSA-N 489.616 3.675 0 50 JHAA CCOC(=O)c1csc(CCN[C@@H]2CCc3c(sc4ncn(C5CCCC5)c(=O)c34)C2)n1 15009227 ZURZRJPCKWCSTI-CQSZACIVSA-N 472.636 3.896 0 50 JHAA O=C(NC1CCCCCCC1)c1cn(Cc2ccccn2)cc(C(=O)N2C[C@H]3CC[C@H]2C3)c1=O 102450248 SIJGRYXXAMJXRX-UGKGYDQZSA-N 462.594 3.759 0 50 JHAA Cc1ncc2c(c1CNC(=O)CSc1ccccc1)CCN(C(=O)[C@H]1Cc3ccccc3O1)C2 299792687 FSRHOEBCORYFGB-RUZDIDTESA-N 473.598 3.687 0 50 JHAA CCN(CC)S(=O)(=O)c1ccc(O)c(NC(=O)c2sc(-c3c(C)noc3C)nc2C)c1 1875309458 VAISSUJPMWDHKI-UHFFFAOYSA-N 464.569 3.712 0 50 JHAA CN1CCCN(S(=O)(=O)c2cccc(NC(=O)N[C@H]3CC[C@@H](c4ccc(F)cc4)C3)c2)CC1 1875327565 ZNYUFYHOUBKBCY-KNQAVFIVSA-N 474.602 3.610 0 50 JHAA O=C(NCc1cn(Cc2nc3ccc(Br)cc3[nH]2)nn1)Nc1ccc(Cl)cc1 1875353524 WBXNCLSPDNHRRS-UHFFFAOYSA-N 460.723 3.940 0 50 JHAA COc1cc(C(=O)Nc2ccc(S(=O)(=O)Nc3ccc(F)cc3)cc2)cc(OC)c1OC 672524 SQKTUSIIDGPMBU-UHFFFAOYSA-N 460.483 3.905 0 50 JHAA COc1ccc(OC)c(S(=O)(=O)N(C)CC(=O)Nc2ccc(OCc3ccccc3)cc2)c1 1071807 PXPMNBXHEYSCPG-UHFFFAOYSA-N 470.547 3.542 0 50 JHAA COc1cc(OC)c(NC(=O)CN(C)S(=O)(=O)c2cc(Cl)ccc2Cl)cc1Cl 1124759 YQLUZZZINMIEIM-UHFFFAOYSA-N 467.758 3.923 0 50 JHAA COc1cc(C(=O)Nc2sc3c(c2C(=O)NC[C@H]2CCCO2)CCCC3)cc(OC)c1OC 1477126 MDGSRRZINJQMRU-OAHLLOKOSA-N 474.579 3.814 0 50 JHAA Cc1cc(C)c(Cn2c(=O)n(CCCC(=O)NCc3ccco3)c(=O)c3sccc32)c(C)c1 2498309 LTFAEMMVJMLDFG-UHFFFAOYSA-N 465.575 3.888 0 50 JHAA aggregator C[C@@H]1Cc2cc(S(=O)(=O)N3CCN(c4cccc(Cl)c4)CC3)ccc2N1C(=O)C1CC1 9117022 RRTOMQXCJHZFOV-MRXNPFEDSA-N 459.999 3.539 0 50 JHAA COc1c(C)cc(Br)cc1C(=O)NC(=S)Nc1ccccc1N1CCN(C)CC1 9846184 FZWWFZNNKUHOQW-UHFFFAOYSA-N 477.428 3.645 0 50 JHAA CCOc1ccc(N(CC(=O)NCCc2ccccc2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1 9891827 VAMVWHVGNMDXRB-UHFFFAOYSA-N 498.601 3.657 0 50 JHAA O=C1NC(=O)[C@](CCc2ccccc2)(C2CCN(Cc3c[nH]nc3-c3ccc(F)cc3)CC2)N1 11784346 QBHCXFQIYACLIK-SANMLTNESA-N 461.541 3.639 0 50 JHAA Cc1cccc(CNC2CCN(c3ccc(C(=O)NCc4ccc5c(c4)OCO5)cc3)CC2)n1 11973488 MKIUPGSXNQLASD-UHFFFAOYSA-N 458.562 3.807 0 50 JHAA COC(=O)c1c(S(=O)(=O)Nc2ccccc2)sc2c1CCN(C(=O)Cc1ccc(F)cc1)C2 12246668 SPCNMHUMGGITLJ-UHFFFAOYSA-N 488.562 3.602 0 50 JHAA O=C(C[C@]1(c2cccc(C(F)(F)F)c2)CC(=O)N(C2CC2)C1=O)N1CCN(c2ccccc2)CC1 12247382 MKHJJOCRFAHZIS-RUZDIDTESA-N 485.506 3.603 0 50 JHAA CSc1ccc2cc(CNCc3cn(C)nc3C)c(=O)n(C[C@H]3COc4ccccc4O3)c2c1 14879085 GNLIWKDKFRXABM-NRFANRHFSA-N 476.602 3.895 0 50 JHAA Cc1c(NC(=O)CN2CCN(C(c3ccccc3)c3ccccc3)CC2)c(=O)n(-c2ccccc2)n1C 19314395 FZSMUTANNXDTGW-UHFFFAOYSA-N 495.627 3.830 0 50 JHAA O=C(NCCCN1CCOCC1)c1nn2c(C(F)(F)F)cc(-c3ccc(F)cc3)nc2c1Cl 19855633 VFWACMSZLCDFPO-UHFFFAOYSA-N 485.869 3.660 0 50 JHAA COc1cc(OC)c(NC(=O)N2CCN(c3cc(N4CCCCC4)nc(C)n3)CC2)cc1Cl 33326830 YDNTZYZIFSRRPV-UHFFFAOYSA-N 474.993 3.800 0 50 JHAA COc1ccc([C@@H]2[C@@H]3C(=O)N(c4ccccc4C)C(=O)[C@@H]3ON2c2ccccc2)c(C(=O)O)c1OC 136216313 SZXFTLFDOZCYIQ-WMTXJRDZSA-N 488.496 3.762 0 50 JHAA CS(=O)(=O)Nc1ccc(C2=NN(S(=O)(=O)c3cccc(F)c3)[C@@H](c3ccccc3F)C2)cc1 170618282 AGSQHOCIUCUBOD-JOCHJYFZSA-N 491.541 3.876 0 50 JHAA CC(=O)c1c2c(c3oc(=O)cc(C)c3c1O)[C@H](c1cc(Cl)cc3c1OCOC3)CC(=O)O2 218075031 SNKNCKUHYXMGLI-ZDUSSCGKSA-N 456.834 3.971 0 50 JHAA biogenic O=C(NCc1ccccc1)[C@H](c1ccccc1)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 225495280 XXJCEVHJSXVDAZ-DEOSSOPVSA-N 484.021 3.704 0 50 JHAA O=C1[C@@H]2[C@H](C(=O)N1C[C@H]1CCCO1)[C@@]1(Cl)C(Cl)=C(Cl)[C@@]2(Cl)C1(Cl)Cl 239174247 PPHFPFYXVQGCDT-ZAQMIUHESA-N 453.964 3.612 0 50 JHAA CC[C@]1(c2ccccc2)NC(=O)N(NC(=O)CN2CCc3sccc3[C@H]2c2cccs2)C1=O 241809971 SCASHLXULGMJER-XUZZJYLKSA-N 480.615 3.646 0 50 JHAA O=C(CCN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@H]12)NC[C@@H]1CCCN2CCCC[C@H]12 253399563 DBJKSNRMMNNQOH-RQADYFSKSA-N 472.589 3.572 0 50 JHAA biogenic Cc1nc(N2CCC[C@H](C(=O)N[C@@H]3CCCc4ccccc43)C2)nc2cc(S(C)(=O)=O)ccc12 299755600 GABHXIQOCFKKHU-WMZHIEFXSA-N 478.618 3.752 0 50 JHAA CC(=O)N1CCC[C@H]1C(=O)NC[C@H]1Cc2c(F)ccc(-c3ccc(C(=O)C4CC4)cc3)c2O1 299772731 AFRRDSGMCFFQRL-XXBNENTESA-N 450.510 3.516 0 50 JHAA COC(=O)CC[C@H]1CN(Cc2cccc(OC)c2)CC[C@H]1N1CCN(c2ccccc2OC)CC1 299800152 SWQXVTUAISZGPS-UKILVPOCSA-N 481.637 3.670 0 50 JHAA C[C@@H](Oc1ccc(Oc2ccc(Cl)cc2)cc1)C(=O)NS(=O)(=O)c1cncc(F)c1 1875343832 WBILTORKKUGLCT-CYBMUJFWSA-N 450.875 3.939 0 50 JHAA Cc1nn(C)c(C)c1CN(C)C(=O)c1cc2nc(-c3ccc4c(c3)OCO4)cc(C(F)(F)F)n2n1 659156 XTPSFHNCKFWZNZ-UHFFFAOYSA-N 486.454 3.766 0 50 JHAA CCc1cccc(C)c1NC(=O)CSc1nnc([C@H](C)NC(=O)c2ccc(OC)cc2)n1C 1057014 LKJJFGYLGAYCCR-INIZCTEOSA-N 467.595 3.916 0 50 JHAA CCOC(=O)c1ccc(NC(=O)COc2ccc(S(=O)(=O)Nc3ccc(OC)cc3)cc2)cc1 1123331 WILDMAXJPXWYRI-UHFFFAOYSA-N 484.530 3.690 0 50 JHAA Nn1cnnc1S[C@H]1c2cccc3cccc(c23)[C@H]1NS(=O)(=O)c1ccc(Cl)cc1 1128634 CVZLKWAZYVPWRC-MOPGFXCFSA-N 457.968 3.665 0 50 JHAA CCOC(=O)c1c(NC(=O)CN(c2ccccc2OCC)S(C)(=O)=O)sc2c1CCCC2 1144187 LXOUZEFXXYILLD-UHFFFAOYSA-N 480.608 3.607 0 50 JHAA COC(=O)[C@@H](C)N1C(=O)S/C(=C/c2ccc(OCC(=O)Nc3ccc(C)cc3)c(OC)c2)C1=O 9323404 UMWQDVRHSISEAV-RVZJCZPVSA-N 484.530 3.619 0 50 JHAA O=C(c1ccc2ccccc2n1)N(Cc1ccc(OCCN2C(=O)CCC2=O)cc1)C[C@@H]1CCCO1 12098853 GVAGFYUAPLEJDU-QHCPKHFHSA-N 487.556 3.584 0 50 JHAA COCC(=O)N(C)[C@@H](Cc1ccc(F)cc1)C1CCN(C(=O)CCc2ccccc2OC)CC1 12201889 XFCVXQBJJPDHJZ-DEOSSOPVSA-N 470.585 3.722 0 50 JHAA O=C([C@H]1CC=CCC1)N1CCC([C@]2(c3cccnc3)NC(=O)N(CCc3cccs3)C2=O)CC1 12246874 ROHDFLLHZIXCSF-AFMDSPMNSA-N 478.618 3.728 0 50 JHAA COC(=O)c1c(NC(=O)[C@@H]2CCCO2)c2cc(N[C@H](C)C(C)(C)O)cnc2n1Cc1ccccc1 14532196 URRBLYXXMGMQTC-UZLBHIALSA-N 480.565 3.560 0 50 JHAA CN(CC[C@H]1CCCCO1)C(=O)C[C@]1(c2cccc(C(F)(F)F)c2)CC(=O)N(C2CC2)C1=O 14950476 FHLGHMIXKXJZSB-AUSIDOKSSA-N 466.500 3.672 0 50 JHAA COC(=O)c1cc(CNC(=O)CSc2ccccn2)cc(NC(=O)/C=C/c2ccccc2)c1 14995229 XETFLAGNZQKLDS-ZHACJKMWSA-N 461.543 3.929 0 50 JHAA COCCNC(=O)[C@@H]1C[C@H](NCc2ccccc2C(F)(F)F)CN1Cc1cccc(Cl)c1 20233622 PGMFNAWOMAUSBO-FPOVZHCZSA-N 469.935 3.854 0 50 JHAA Cc1ccccc1-c1ccc(CN2CCc3nnc(CNC(=O)CCc4cccnc4)n3CC2)cc1 23129610 SWMLQYHGGIIWCU-UHFFFAOYSA-N 480.616 3.956 0 50 JHAA CCCn1nc(C(=O)N2CCCC2)c2c1CC[C@@H](N1CCN(C3C4CC5CC(C4)CC3C5)CC1)C2 23354089 NKZADYSZAMLUMV-RLUSWHHOSA-N 479.713 3.829 0 50 JHAA CN(Cc1cccc2nccnc12)Cc1nnc(SCCCO)n1-c1cccc(Cl)c1 55052962 RDAGHPCZGGXBBO-UHFFFAOYSA-N 454.987 3.970 0 50 JHAA O=C1Nc2ccccc2[C@@H]1C1CCN(C(=O)c2ccc3c(=O)n4c(nc3c2)CCCCC4)CC1 1321424064 DKTUPSRTUXCMLC-DEOSSOPVSA-N 456.546 3.711 0 50 JHAA O=C(NCCN1CCN(c2cccc(Cl)c2)CC1)NCc1ccc(N=c2cc[nH]cc2)cc1 1875303281 KRHLBSLMPVYXRX-UHFFFAOYSA-N 465.001 3.522 0 50 JHAA COC(=O)c1c(N2CCC([C@@H]3CCCN(C(=O)[C@H]4CCC[C@@H]4C)C3)CC2)nnc2c1CCC2 1875336735 LTHWBTZCECTXNQ-SXLOBPIMSA-N 454.615 3.643 0 50 JHAA Cc1ccc(S(=O)(=O)N2C(=O)CC[C@H]2C(=O)N2CCn3c4c(c5cc(C)ccc53)CCC[C@H]42)cc1 978470 NFVSOHWMWJYZSK-RPWUZVMVSA-N 491.613 3.858 0 50 JHAA Cc1ccc(NC(=O)CN2C(=O)S/C(=C\c3ccc(O)c(I)c3)C2=O)cc1 1008112 YLJUGWYPSLNYJP-SXGWCWSVSA-N 494.310 3.980 0 50 JHAA O=C1c2ccccc2-c2ccc(S(=O)(=O)Nc3ccc(S(=O)(=O)Nc4nccs4)cc3)cc21 2870961 KWSBMWQQKVIEOR-UHFFFAOYSA-N 497.579 3.956 0 50 JHAA COc1cc(CNCCCN2CCOCC2)cc(I)c1OCc1ccccc1 2890416 JRKJCXLBFCLPHF-UHFFFAOYSA-N 496.389 3.691 0 50 JHAA C[C@@H](NC(=O)c1cn(CC2CCCCC2)cc(C(=O)NC2CC2)c1=O)c1nc2ccccc2[nH]1 11789410 GGWZQEJMRUJQCJ-MRXNPFEDSA-N 461.566 3.688 0 50 JHAA COc1cc(=O)n2c(c1C(=O)N(C)[C@H](C)c1ccco1)CCN(C(=O)c1cc(C)ccc1C)CC2 11872219 AQEZMWHJGGYWCN-LJQANCHMSA-N 477.561 3.598 0 50 JHAA COc1cccc([C@@H](C)NC(=O)c2cn(C3CC3)cc(C(=O)NCC3CCCCC3)c2=O)c1 12148781 FYPRPIBEDBOWQF-QGZVFWFLSA-N 451.567 3.993 0 50 JHAA COc1cc(/C=C/CN2CC(=O)N(C3CCCCC3)C[C@H](OCc3ccncc3)C2)ccc1O 14748796 RLLRMVPDZXCMDG-QQHIZMLBSA-N 465.594 3.871 0 50 JHAA COc1cc(CN(Cc2ccncc2)C(=O)c2cccs2)cc(OC)c1OCCN1CCOCC1 20598994 HCQLHADGPBFMHP-UHFFFAOYSA-N 497.617 3.714 0 50 JHAA O=C(NCc1cccnc1)[C@@H]1C[C@H](NC2C3CC4CC(C3)CC2C4)CN1C1Cc2ccccc2C1 23360989 HGQYCYSKRPUPHH-JECPTVHXSA-N 470.661 3.722 0 50 JHAA CS(=O)(=O)Nc1ccccc1C1=NN(S(=O)(=O)c2ccc(F)cc2)[C@@H](c2cccs2)C1 225518546 SGPKLGFSXDJRHK-LJQANCHMSA-N 479.580 3.799 0 50 JHAA CCn1cc([C@@H]2[C@H](C(=O)Nc3ccccc3C)C(=O)C[C@@](C)(O)[C@H]2C(=O)Nc2ccccc2C)cn1 239174652 QJDUAGKOJBWBGG-PAHOUZJPSA-N 488.588 3.837 0 50 JHAA CN1C(=S)S[C@H](N2O[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@H]3[C@H]2c2ccccc2)C1(C)C 245238452 PFLZKMORWYXNMB-NYUBLWNDSA-N 453.589 3.601 0 50 JHAA COc1ccc(C2=NN(C(=O)CCN3CCN(C)CC3)[C@H](c3cccc(Br)c3)C2)cc1 253433113 RZDRPIPYTFDQRO-QHCPKHFHSA-N 485.426 3.773 0 50 JHAA O=C(CC1(N2Cc3ccccc3C2=O)CCCCC1)N1CCN(Cc2ccc3c(c2)OCO3)CC1 888105019 UPDYETXMVDDHNB-UHFFFAOYSA-N 475.589 3.809 0 50 JHAA O=S(=O)(c1ccc(F)cc1)N1C[C@H]2CCN(c3nc(C(F)(F)F)nc4ccccc34)[C@H]2C1 1775988487 JQJYJORTEKVLTL-ACJLOTCBSA-N 466.460 3.687 0 50 JHAA C[C@@H](NS(=O)(=O)c1cccs1)C(=O)Nc1cc(OC2CCCC2)c(Br)cn1 1875347406 OCKHBUHKTHIIJE-LLVKDONJSA-N 474.402 3.533 0 50 JHAA C=CC(=O)Nc1cccc(C(=O)N2CCCC[C@H]2c2nn(C)cc2I)c1 2325786934 FCPZZNDLDMUGMQ-INIZCTEOSA-N 464.307 3.517 0 50 JHAA O=C(O)c1cc2ccccc2cc1S(=O)(=O)NCCOc1ccc(Br)cc1 2325853168 GFMGAIVTYWWOGZ-UHFFFAOYSA-N 450.310 3.658 0 50 JHAA CC[C@@H](C)[C@@H](C(=O)Nc1ccc(I)cc1)N1C(=O)c2ccccc2C1=O 637091 DZBAKSABDYQLOV-PXAZEXFGSA-N 462.287 3.941 0 50 JHAA CCOc1ccc(N([C@H](C)C(=O)Nc2ccc(Br)c(C)c2)S(C)(=O)=O)cc1 658319 BIDWDALONSXNRK-CQSZACIVSA-N 455.374 3.949 0 50 JHAA CCOc1ccc(N2C[C@@H](C(=O)Nc3ccc(I)cc3)CC2=O)cc1 1072469 OIHQEKYOVIRCII-ZDUSSCGKSA-N 450.276 3.682 0 50 JHAA CCOC(=O)[C@@H](C)Oc1ccc([C@H]2NC(=O)NC(C)=C2C(=O)Nc2ccc(C)cc2)cc1OC 1110281 GCHJBBAVFXPJEY-OPAMFIHVSA-N 467.522 3.601 0 50 JHAA CCn1c(CNC(=O)c2cccc(C)c2)nnc1SCC(=O)Nc1cc(OC)ccc1C 1146122 QNFJMGGKIDJABY-UHFFFAOYSA-N 453.568 3.584 0 50 JHAA O=S(=O)(c1ccc(Br)cc1Br)N1CCN(c2ccccc2)CC1 1189647 FJPAOJIRTRABCA-UHFFFAOYSA-N 460.191 3.723 0 50 JHAA CCCCC(=O)N[C@](Nc1sc(C)c(CC)c1C(=O)OC)(C(=O)OCC)C(F)(F)F 8445331 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299766437 OEZIJLKCPPVJGA-XMMPIXPASA-N 490.526 3.763 0 50 JHAA O=C1CCCCN1c1ccc(CNCc2ccc(OCCN3CCOCC3)c(Cl)c2)cc1 1473957064 CNDJIZIYZKHFSN-UHFFFAOYSA-N 458.002 3.858 0 50 JHAA CCN(C[C@H](O)c1ccc(C)cc1)C(=O)C1CC(n2cc(COc3cc(F)cc(F)c3)nn2)C1 1875320156 IWXXIPXKHNJMEH-RWRPHHHKSA-N 470.520 3.977 0 50 JHAA CN(C)CCCn1nc(-c2ccc(N3CCC(O)CC3)cc2)nc1-c1ccc(OCC2CC2)nc1 1875348569 VTOKMULLNOWHOI-UHFFFAOYSA-N 476.625 3.709 0 50 JHAA C[C@@H]1CN(C(=O)c2ccc3[nH]c(-c4ccc(Cl)cc4)nc3c2)CC[C@@H]1N1CCN(C)CC1 2325851174 RCYATVPFCSSKSX-HXOBKFHXSA-N 452.002 3.981 0 50 JHAA O=S(=O)(N[C@@H](CO)Cc1c[nH]c2ccccc12)c1cc(F)c(-c2ccnc3[nH]ccc23)c(F)c1 2325898531 JGGLYZOVNGIURH-OAHLLOKOSA-N 482.512 3.871 0 50 JHAA Cc1ccc(N(Cc2ccc(C(=O)Nc3ccc(C(N)=O)cc3)cc2)S(C)(=O)=O)cc1C 670190 KWEFXCDNQFHOKQ-UHFFFAOYSA-N 451.548 3.621 0 50 JHAA COc1ccc(NC(=O)Cn2cnc3sc(C(=O)Nc4ccccc4)c(C)c3c2=O)c(OC)c1 955602 HTTXSCULTUGKIH-UHFFFAOYSA-N 478.530 3.675 0 50 JHAA Cc1ccc(S(=O)(=O)N(CC(=O)N2CCN(c3ccc(F)cc3)CC2)Cc2cccc(C)c2)cc1 1134153 OAYHBVZMJKFKBM-UHFFFAOYSA-N 495.620 3.982 0 50 JHAA Cc1ccc(CN(c2ccc(C(=O)NCc3ccc4c(c3)OCO4)cc2)S(C)(=O)=O)cc1 2855884 IAYVZSKUJAYESS-UHFFFAOYSA-N 452.532 3.620 0 50 JHAA Cc1ccccc1C(=O)N1CCC([C@@]2(c3ccccn3)NC(=O)N(CCc3cccs3)C2=O)CC1 11912356 QFZJSINOYQRJDF-MHZLTWQESA-N 488.613 3.994 0 50 JHAA CC(C)N1CCC[C@H](CNC(=O)c2ccc(OC3CCN(Cc4ccccn4)CC3)cc2)C1 12434670 MGXMZSDQJMTYCI-JOCHJYFZSA-N 450.627 3.975 0 50 JHAA COC(=O)c1sc2ncn3nc(C45C[C@@H]6C[C@H](C4)CC(n4cnc(Cl)n4)(C6)C5)nc3c2c1C 13642843 PCXJPZJRJVHCSE-DRUBFKJYSA-N 483.985 3.926 0 50 JHAA CCOC(=O)N1CCN(Cc2ccc(OC[C@@H]3CCCN(C(=O)c4csc(C)n4)C3)cc2)CC1 14992215 KGOMYJKDNNSGTP-OAQYLSRUSA-N 486.638 3.657 0 50 JHAA COc1ccc(C(=O)Oc2c(Br)cc(/C=C3\SC(=N)NC3=O)cc2OC)cc1 15769151 HHKMBBIVWBEKMC-DHDCSXOGSA-N 463.309 3.824 0 50 JHAA COc1ccc(CCNC(=S)Nc2ccc(S(=O)(=O)NCc3ccccc3)cc2)cc1OC 20259036 JKIGTIPYGQEKPV-UHFFFAOYSA-N 485.631 3.711 0 50 JHAA CO[C@@H]1OC[C@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1 25693841 BMICZGNBUCUNFZ-OJXRJRMYSA-N 476.481 3.666 0 50 JHAA O=C1[C@H]2[C@@H](c3ccc(O)cc3)N3[C@H]4C(=O)N(c5ccccc5)C(=O)[C@H]4[C@@H](c4ccc(O)cc4)N3[C@H]2C(=O)N1c1ccccc1 239038419 DDMNJAQPCYBXCE-RWJWSVIKSA-N 586.604 3.543 0 50 JHAA Cc1c(NC(=O)[C@H](C)N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@@H]45)[C@H]3C2=O)ccc(Br)c1Cl 239235467 WAPIPHODRJVCDQ-SXGJSQIVSA-N 463.759 3.791 0 50 JHAA O=C1[C@@H]2[C@H]3O[C@@H]([C@@H]2C(=O)N1OCc1ccccc1)[C@H]1[C@@H]3[C@@]2(Cl)C[C@@]1(Cl)C(Cl)=C2Cl 244828489 TWXVBDCWJPOARZ-VVMUOFLLSA-N 475.155 3.795 0 50 JHAA Cc1cc(C(=O)COC(=O)C23C[C@H]4C[C@@H](CC(Cl)(C4)C2)C3)c(C)n1[C@H]1CCS(=O)(=O)C1 245228287 NKPPSEDRRHAZAS-UIHBLGAPSA-N 468.015 3.768 0 50 JHAA CSCC[C@H](NC(=O)[C@@H](CC(C)C)NC(=O)N1c2ccccc2N=C(O)[C@H]1C(C)C)C(=O)O 252347002 RCJVJLUYNLFGOS-YQVWRLOYSA-N 478.615 3.566 0 50 JHAA CC1=C[C@@H]2[C@@H]3C(=O)N(C[C@@H]4CCCO4)C(=O)[C@H]3[C@@H](C(=O)c3ccccc3)N2c2ccc(C)cc21 253387489 XKOMBGNMIFIQPY-QHXYIEHISA-N 456.542 3.632 0 50 JHAA CC(=O)O[C@H]1C[C@@]2(O)[C@@H]3CC[C@@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@]2(C)[C@@H]1C1=CC(=O)OC1 253498889 ANNNOIZFDGPVNC-AZHASAIPSA-N 474.594 3.717 0 50 JHAA biogenic O=C(CC1CCCCC1)Nc1nc2c(s1)C(=O)C[C@H](C(=O)N1CCN(Cc3ccccn3)CC1)C2 299780729 BAHKHHCFHQAIGZ-LJQANCHMSA-N 495.649 3.537 0 50 JHAA O=C(CCc1nc(-c2ccncc2)no1)NC[C@H](CN1Cc2ccccc2C1=O)c1ccccc1 1775970854 DWLHZMJVUKPRHG-JOCHJYFZSA-N 467.529 3.620 0 50 JHAA Cc1ccc2nc(-c3ccccn3)cc(C(=O)Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)c2c1 1074077 KXAHTHUGPBSXNS-UHFFFAOYSA-N 488.569 3.878 0 50 JHAA O=C(NCCCO)/C(=C\c1ccc(-c2ccc(Br)cc2)o1)NC(=O)c1ccccc1 2678611 MNIZLRFBLBGAPF-HMMYKYKNSA-N 469.335 3.979 0 50 JHAA COc1nccnc1NS(=O)(=O)c1ccc(NC(=O)c2ccc(C(=O)c3ccccc3)cc2)cc1 3832752 FKCIEVODWCKQQV-UHFFFAOYSA-N 488.525 3.769 0 50 JHAA CCOC(=O)c1c(NC(C)=O)sc2c(OC[C@H](O)CNC(C)(C)C)c(Br)ccc12 6599787 YXEMGJLWVXKTDH-GFCCVEGCSA-N 487.416 3.927 0 50 JHAA COCCn1c(C)cc(=O)c(C(=O)N2CCN(c3ccccc3F)CC2)c1CC1CCCC1 11786784 AQDGTIOGQVIUMP-UHFFFAOYSA-N 455.574 3.637 0 50 JHAA CCC[C@@]1(C2CCN(C(=O)Cc3c(F)cccc3Cl)CC2)NC(=O)N(C[C@@H]2CCCO2)C1=O 11841076 WKPVFPQFUVJNKT-XDHUDOTRSA-N 479.980 3.530 0 50 JHAA CN(C(=O)Cn1cccn1)[C@H](Cc1ccccc1)C1CCN(C(=O)c2cnn(-c3ccccc3)c2)CC1 11871691 GGRVSZRFXMMHOZ-HHHXNRCGSA-N 496.615 3.691 0 50 JHAA CCCc1cc(C(=O)N2CCC3(CC2)c2ccccc2[C@@H](NC(=O)c2ccncc2)[C@@H]3OC)no1 12099517 MFYZQRWCJDUCEH-RPWUZVMVSA-N 474.561 3.696 0 50 JHAA Cc1cc(C)n(-c2ccc(C(=O)NC[C@H]3CCC4(CCN(C(=O)CC(C)C)CC4)O3)cc2)n1 12206691 TYEISEPSYZCDAT-HSZRJFAPSA-N 452.599 3.805 0 50 JHAA CSCC[C@H](NC(C)=O)C(=O)NC[C@@H]1Cc2cc(C)cc(-c3cc(C(C)=O)ccc3F)c2O1 12281449 SXJHKMWMJMEVSP-CVDCTZTESA-N 472.582 3.681 0 50 JHAA Cc1nnc(SCC(=O)N2CCC[C@@H](CNC(=O)c3ccc(-c4ccccc4)cc3)C2)o1 12570301 VSYBVIZZPLWERD-SFHVURJKSA-N 450.564 3.806 0 50 JHAA CCn1ncc(-c2ccnc3c(C(=O)N4c5cc(C)nn5[C@@H](C(F)F)C[C@@H]4C)cnn23)c1C 13644700 PUFYIAMTRLBWPG-SCLBCKFNSA-N 454.485 3.671 0 50 JHAA Cc1cc(C(=O)N2CCc3c(cc(-c4cccc(F)c4)c(=O)n3CCN3CCCCC3)C2)no1 14536208 BZSRQFRRMMTMGJ-UHFFFAOYSA-N 464.541 3.635 0 50 JHAA COC(=O)c1c(NC(=O)[C@H]2CCCO2)c2cc(N[C@@H](C)CC(C)(C)O)cnc2n1Cc1ccccc1 14536927 LJARBSVYVRCGKC-LAUBAEHRSA-N 494.592 3.950 0 50 JHAA CN1CCC[C@@H]1CCNC(=O)[C@@H]1C[C@H](COc2cccc(F)c2)CN(Cc2ccc(O)cc2)C1 14732851 OHMAVIDXMASJOA-WMTXJRDZSA-N 469.601 3.649 0 50 JHAA CCNC(=O)c1cn(Cc2ccccc2)cc(C(=O)NCc2nc(-c3ccccc3)cs2)c1=O 14968101 ODHXRSYAJCHZOO-UHFFFAOYSA-N 472.570 3.700 0 50 JHAA O=C(NCCC(c1ccccc1)c1ccccc1)[C@H]1CC12CCN(C(=O)Cn1ccnc1)CC2 14989990 BYXIJESLCFNGKM-RUZDIDTESA-N 456.590 3.850 0 50 JHAA COC(=O)c1c(S(=O)(=O)Nc2ccc(F)cc2)sc2c1CCN(C(=O)c1cccc(F)c1)C2 15071702 ZSNHFUSOIDLBJZ-UHFFFAOYSA-N 492.525 3.812 0 50 JHAA Cc1ccc(CN2C[C@H](C(=O)N3CCC[C@@H](c4nc(-c5cccc(F)c5)no4)C3)CC2=O)cc1 110342383 KGHCPKZWCXAQNK-NHCUHLMSSA-N 462.525 3.939 0 50 JHAA CCOC(=O)c1ccc(NC(=O)c2ccc(N3C(=O)[C@H]4[C@H]5C=C[C@H]([C@H]4C3=O)[C@@H]3C[C@@H]53)cc2)cc1 239174445 QATWKUKLSGMGPA-RCTKEMKKSA-N 456.498 3.673 0 50 JHAA COc1ccc(Oc2ccc(NC(=O)[C@H](C)N3C(=O)[C@@H]4[C@H]5C=C[C@@H]([C@@H]6C[C@H]56)[C@H]4C3=O)cc2)cc1 239203446 SJXAFAXJGJLGNL-NXMSIDSSSA-N 458.514 3.868 0 50 JHAA COCCn1ccc2c(OCC(=O)Nc3n[nH]c(CCc4c[nH]c5ccccc45)n3)cccc21 263588019 OAJMVNJXKJXPSO-UHFFFAOYSA-N 458.522 3.690 0 50 JHAA COc1ccc(CN2CC[C@@H](NC(=O)c3ncoc3-c3cccc(C(F)(F)F)c3)C2=O)c(OC)c1 1875279549 WEVVEWGIKZKDPG-GOSISDBHSA-N 489.450 3.909 0 50 JHAA CC(C)(C)OC(=O)N1CCC(n2cc(NC(=O)NC[C@@](C)(O)c3ccc(F)cc3F)cn2)CC1 1875326115 ATEQJPOZDIAGJG-HSZRJFAPSA-N 479.528 3.763 0 50 JHAA COCCN1C(=O)N(C2Cc3ccccc3C2)C(=O)C12CCN(Cc1c(F)cccc1Cl)CC2 14733701 CSDBZKXMTWIYMB-UHFFFAOYSA-N 485.987 3.892 0 50 JHAA COc1cccc(Cn2nc(C(=O)N3CCC[C@@H](O)C3)c3c2CCN(Cc2ccc(Cl)cc2)C3)c1 14741562 KVADNCLZGOUKPP-JOCHJYFZSA-N 495.023 3.749 0 50 JHAA CCn1nc(C(=O)N2CCSCC2)c2c1CC[C@H](NCCc1c(C)[nH]c3c(F)cc(F)cc13)C2 14753316 PEEDBVQXVQJWMH-KRWDZBQOSA-N 487.620 3.850 0 50 JHAA CCOc1cc([C@H](c2c(O)n[nH]c2C)c2c(C)n[nH]c2O)ccc1OS(=O)(=O)c1ccccc1 19907748 LFVIVRYHSVBVAI-UHFFFAOYSA-N 484.534 3.507 0 50 JHAA Cc1c(CN2CCC(n3nccc3NC(=O)CC(C)C)CC2)c(=O)n(-c2ccccc2)n1C 20785095 KZRYNFZRFQLIPC-UHFFFAOYSA-N 450.587 3.503 0 50 JHAA CC(C)N1C[C@@H](NCc2cccc3ccccc23)C[C@H]1C(=O)NCCc1ccc2c(c1)OCO2 20996745 RYIZHHPVCUXWFQ-ZCYQVOJMSA-N 459.590 3.868 0 50 JHAA CCOC(=O)c1nn(-c2ccc(OC)cc2)c2c1CCN(c1ccc(N3CCCCC3=O)cc1)C2=O 72194451 PULNLYVCJSOXKS-UHFFFAOYSA-N 488.544 3.777 0 50 JHAA COc1ccc([C@@H]2Cn3cnc(C(=O)N4CCC(C(=O)Nc5ccc(F)cc5)CC4)c3CO2)cc1 169758781 NSCYHSJPJZZNEC-QHCPKHFHSA-N 478.524 3.793 0 50 JHAA COc1ccc([C@@H]2Cn3cnc(C(=O)N4CCC(C(=O)N[C@@H](C)c5ccccc5)CC4)c3CO2)cc1 169765343 CFUQFNAPOQLCSI-DFBJGRDBSA-N 488.588 3.893 0 50 JHAA COc1cc([C@@H]2[C@@H]3C(=O)N(c4ccc(C)cc4)C(=O)[C@@H]3ON2c2ccccc2)cc(OC)c1O 226828274 PEZJQVAGNLQVMR-WMTXJRDZSA-N 460.486 3.769 0 50 JHAA CC(C)=C1[C@H]2CC[C@H]1[C@@H](C(=O)O)[C@H]2C(=O)Nc1ccc(S(=O)(=O)Nc2onc(C)c2C)cc1 230037458 VAXQPOSRJVZBNW-IZBJGVDFSA-N 473.551 3.724 0 50 JHAA Cc1ccc(S(=O)(=O)NC[C@H]2CC[C@H](C(=O)N[C@@H](C(=O)N3CCCCCC3)C(C)C)CC2)cc1 245255431 HXXSOBDTIVMWFM-CQOQZXRMSA-N 491.698 3.623 0 50 JHAA CC(=O)N1C[C@H](C(=O)Nc2ccc(S(=O)(=O)N[C@H](C)[C@H]3C[C@H]4CC[C@H]3C4)cc2)Oc2ccccc21 247924803 ICGXUHARIGVDKR-UDPJORGGSA-N 497.617 3.542 0 50 JHAA O=C(c1cccc(-n2cnnc2)c1)N1CCCC(=O)N2CCCC[C@@H]2CCc2cccc(c2)OCC1 1857704331 ODYXCULUBCFCCT-XMMPIXPASA-N 487.604 3.896 0 50 JHAA O=C(N[C@H]1CCc2ccccc2NC1=O)c1cn(-c2ccc(Br)cc2C(F)(F)F)nn1 1875310759 BJOQEFQJJKNOQE-HNNXBMFYSA-N 494.271 3.732 0 50 JHAA COc1cc2ccc([C@@H](C)NCC(=O)Nc3ccc(C)c(S(=O)(=O)N(C)C)c3)cc2cc1OC 1875353201 XOTMZRXANIYKLZ-QGZVFWFLSA-N 485.606 3.705 0 50 JHAA CCS(=O)(=O)Nc1cccc(-c2nc(CNC(=O)[C@@H]3C[C@H]3c3c(F)cccc3Cl)no2)c1 1875358932 NQUBROAIAKFFAJ-HUUCEWRRSA-N 478.933 3.711 0 50 JHAA COC(=O)c1ccc(C)c(NC(=O)c2ccc(N(C)S(=O)(=O)c3ccc(OC)cc3)cc2)c1 1064548 UVUSCKGGRFSKEU-UHFFFAOYSA-N 468.531 3.868 0 50 JHAA Cc1ccc(S(=O)(=O)N(Cc2ccco2)C[C@H](O)Cn2cc(C=O)c3ccccc32)cc1 2891112 NXTDMESKAVLBDM-HXUWFJFHSA-N 452.532 3.607 0 50 JHAA Cc1c(CN2C(=O)c3cccc(N4CCC[C@H](C(=O)N[C@@H](C)c5cccs5)C4)c3C2=O)cnn1C 11785681 GRBUVKJMDBUDQS-WMZOPIPTSA-N 491.617 3.680 0 50 JHAA Cc1ccoc1C(=O)N1CCC([C@]2(c3cccnc3)NC(=O)N(Cc3ccc(F)cc3)C2=O)CC1 11790415 IAHWCZGPDHLNQY-AREMUKBSSA-N 476.508 3.622 0 50 JHAA COc1cc(C[C@@]2(CCC(=O)N(C)CCc3ccc(OC)c(OC)c3)CCC(=O)N2)ccc1F 12099066 KVTZHPNGROSCRH-SANMLTNESA-N 472.557 3.524 0 50 JHAA O=C(N[C@H]1CCN(Cc2ccccc2)C1)c1cn(C2CCCC2)cc(C(=O)N2CCCCC2)c1=O 12327671 MYNGOHSPFLAYLV-QFIPXVFZSA-N 476.621 3.594 0 50 JHAA COCCN1C(=O)N(Cc2cccnc2)C(=O)C12CCN([C@@H](C)CCc1c[nH]c3ccccc13)CC2 14733486 JRLCYKPTJPOVRE-NRFANRHFSA-N 489.620 3.829 0 50 JHAA COc1ccc(CNC(=O)[C@H]2CNC[C@@H](COc3cccc(C(F)(F)F)c3)C2)cc1OC 14748956 ZSCZQEDUTOWSGH-DLBZAZTESA-N 452.473 3.644 0 50 JHAA Cn1nc(C(=O)N2CCC[C@@H]3CN(C(=O)c4ccc(C(F)(F)F)cc4)CC[C@@H]32)c2ccccc2c1=O 14952979 LOXHTJQWAKVHEU-UTKZUKDTSA-N 498.505 3.719 0 50 JHAA Cc1cccc(CN2CCN(C(=O)c3cn(C4CCCC4)cc(C(=O)N4CCCCC4)c3=O)CC2)c1 14988767 VMMUEMXCOCDYRG-UHFFFAOYSA-N 490.648 3.856 0 50 JHAA Cc1ccc(NC(=O)CN2C(=O)N/C(=C\c3cc(Br)cc(Cl)c3O)C2=O)cc1 16192522 NXYBDCJIBZQCOE-CHHVJCJISA-N 464.703 3.648 0 50 JHAA COc1ccc([C@@H]2C[C@H](C(F)(F)F)n3nc(C(=O)N4CCN(C)CC4)c(Cl)c3N2)cc1 33837969 MASVSXSVDFFGEY-LSDHHAIUSA-N 457.884 3.593 0 50 JHAA CCc1ccc(N2CCN(S(=O)(=O)c3cc(OC)c(Br)cc3OC)CC2)cc1 230513950 UAEUHMUTMRPAML-UHFFFAOYSA-N 469.401 3.540 0 50 JHAA O=C1[C@@H]2[C@H](Cc3c[nH]c4ccccc34)N[C@]3(C(=O)Nc4ccc(F)cc43)[C@H]2C(=O)N1c1ccc(F)cc1 253486914 BALSSSKUZWURQG-KVOKEACQSA-N 498.489 3.614 0 50 JHAA CC(=O)[C@@H]1N2c3ccccc3C=C[C@@H]2[C@H](C(=O)c2ccc3c(c2)OCO3)[C@]12C(=O)Nc1ccccc12 1772492379 BUIWPKQENKWJHJ-DFXUFIHISA-N 478.504 3.978 0 50 JHAA O=C(Cn1nc(-c2ccc(F)cc2)ccc1=O)NC[C@@H](CN1Cc2ccccc2C1=O)c1ccccc1 1775942499 VEGUACGHSVBLIO-QHCPKHFHSA-N 496.542 3.605 0 50 JHAA Cc1[nH]c2ccc(F)cc2c1CC(=O)N1CCCNC(=O)CC[C@H](c2ccccc2)CCNC(=O)C1 1875241598 BZIVBDCKFJGNLV-NRFANRHFSA-N 492.595 3.577 0 50 JHAA O=C(Nc1nc2ccccc2n1CCCn1ccnc1)[C@@H]1CS[C@@]2(c3ccccc3)CCC(=O)N12 1875254559 IUEFHEWYIIUFDQ-BKMJKUGQSA-N 486.601 3.852 0 50 JHAA COC(=O)c1ccc(N2CCN(C(=O)[C@H]3CCCN(C(=O)c4c[nH]c5ccccc45)C3)[C@@H](C)C2)cc1 1875254956 YJIYKLRFWLYQIX-FPOVZHCZSA-N 488.588 3.544 0 50 JHAA CC(=O)N[C@]1(C(=O)NC[C@](O)(c2ccc(Cl)cc2)C(F)(F)F)CCCc2ccccc21 1875346329 AGPJZBYXWYKQBM-RTWAWAEBSA-N 454.876 3.574 0 50 JHAA O=C(N[C@H](CNC(=O)[C@H]1CCCc2n[nH]cc21)c1ccc2ccccc2c1)c1cncc(F)c1 1875361644 XPRIVCWMFMGQEX-XUZZJYLKSA-N 457.509 3.804 0 50 JHAA Cc1cccn2cc(COc3ccccc3C(=O)Nc3ccc(F)c(NC(=O)Cn4cncn4)c3)nc12 2325705597 DESXUUFDTHBWJS-UHFFFAOYSA-N 499.506 3.843 0 50 JHAA Cc1ccc(C(=O)Nc2ccc(I)cc2C(=O)NC[C@@H]2CCCO2)cc1 644155 FNYLVFSZJNZORN-INIZCTEOSA-N 464.303 3.761 0 50 JHAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(O)c(OCC)c3)c(=O)n2[C@@H]1c1ccccc1Cl 665008 DFYADFFABVJNFC-VLOXRPPESA-N 498.988 3.556 0 50 JHAA Cc1cc(C)n(C(=O)CN2C(=O)CN=C(c3ccccc3)c3cc(Br)ccc32)n1 785905 JIFYQPMYDASIJG-UHFFFAOYSA-N 451.324 3.787 0 50 JHAA COc1ccc(CCNC(=O)c2ccc(CN(c3ccccc3)S(C)(=O)=O)cc2)cc1OC 839576 RMVLKIWIEOZAAL-UHFFFAOYSA-N 468.575 3.643 0 50 JHAA CC(=O)Nc1ccc(NC(=O)COc2ccc(S(=O)(=O)N[C@H](C)c3ccccc3)cc2)cc1 1119345 WDHUZOZOSQZCAK-QGZVFWFLSA-N 467.547 3.702 0 50 JHAA O=C(Nc1ccc(I)cc1)c1cccc(N2C(=O)c3cccnc3C2=O)c1 1195711 ONJBYOPBJHGAFV-UHFFFAOYSA-N 469.238 3.739 0 50 JHAA O=C(CN(Cc1ccccc1)S(=O)(=O)c1ccc(Br)cc1)NC1CCCC1 9720871 LNERLSCTOQXNNQ-UHFFFAOYSA-N 451.386 3.699 0 50 JHAA CCN(Cc1ccccc1)c1nc(CNC(=O)Cn2nc(C)c3ccccc3c2=O)nc2ccccc12 11788232 JOHVCLAHZGDOCS-UHFFFAOYSA-N 492.583 3.991 0 50 JHAA O=C1NCCCC[C@@H]1N(Cc1cccc(OCc2cccc(F)c2)c1)C(=O)c1cc2ncccn2n1 12040660 NWJSNMDQSIGQGV-DEOSSOPVSA-N 487.535 3.759 0 50 JHAA CCn1nc(C(=O)N2CCN(c3ccccc3)CC2)c2c1CCN(C(=O)Cc1ccc(Cl)cc1)C2 14537275 VBOVERJGWLAYQK-UHFFFAOYSA-N 492.023 3.646 0 50 JHAA CCOC(=O)c1nn(CC(C)C)c2c1CN(C(=O)c1csc(Cc3ccccc3)n1)CC2 14745190 VVOPDEBRETXOQC-UHFFFAOYSA-N 452.580 3.962 0 50 JHAA CC1(C)CCC[C@@H](Nc2cc(C(=O)NCCCn3ccnc3)cc(S(=O)(=O)N3CCCC3)c2)C1 14755437 QNBQNIFOZUWTOT-OAQYLSRUSA-N 487.670 3.868 0 50 JHAA COC(=O)[C@H](CCSC)NC(=O)CC[C@@]1(Cc2ccc(-c3ccccc3)cc2)CCC(=O)N1 14997011 WTRIUKAUYSTXKG-NVQXNPDNSA-N 468.619 3.736 0 50 JHAA CCn1c(Cc2ccc(Cl)cc2)nnc1SCC(=O)Nc1nc(C)c(C(=O)N(C)C)s1 20214751 STXDGWCHYRFLGE-UHFFFAOYSA-N 479.031 3.740 0 50 JHAA CCn1nccc1CN(CCc1ccc(OC)c(OC)c1)S(=O)(=O)c1cc(C)ccc1C 20602520 PTBIUVGLXBPJNU-UHFFFAOYSA-N 457.596 3.971 0 50 JHAA COC(=O)C1=C(C)N=c2s/c(=C/c3ccc(C(C)(C)C)cc3)c(=O)n2[C@@H]1c1cccs1 26687646 HWLOLKPCMKOUEZ-ITICKHJUSA-N 452.601 3.767 0 50 JHAA COc1ccc([C@@H]2c3sc(=O)[nH]c3S[C@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)[C@H]32)cc1 101904641 JPENLJDCZCIJEJ-YQQAZPJKSA-N 458.948 3.894 0 50 JHAA Cc1cc(OC(=O)c2cccc(N3C(=O)[C@@H]4[C@H]5C=C[C@@H]([C@@H]6C[C@H]56)[C@H]4C3=O)c2)cc2oc(=O)ccc12 239229073 UPRNVWIIHVNBRL-ZHUKKINNSA-N 467.477 3.878 0 50 JHAA biogenic O=C1[C@@H]2[C@H](Cc3ccccc3)N[C@]3(C(=O)Nc4ccccc43)[C@H]2C(=O)N1c1ccc(Cl)cc1 245247250 SQQSONVXBXENPA-BOCITWAFSA-N 457.917 3.508 0 50 JHAA CC(=O)Nc1cccc(NC(=O)COC(=O)[C@@H]2C[C@@H]3CCCC[C@@H]3N2C(=O)c2ccc(F)cc2F)c1 750173224 BCOBDQSYRYJMFY-GMWOSMDTSA-N 499.514 3.878 0 50 JHAA Cc1nn(-c2ccccc2)c(C)c1CN1CCCNC(=O)CC[C@H](c2ccccc2)CCNC(=O)C1 1875242030 JTCODCIBTRDMMJ-VWLOTQADSA-N 487.648 3.881 0 50 JHAA CC(=O)NCCN(Cc1ccc(C)s1)c1nnc(C)n1CCc1ccc(OCC(F)(F)F)nc1 1875333045 WPYKGOPTLCSPFJ-UHFFFAOYSA-N 496.559 3.678 0 50 JHAA O=C(CSCC(=O)Nc1nccn1Cc1ccccc1F)Nc1nccn1Cc1ccccc1F 2325721716 FFZKYFGYKALYDY-UHFFFAOYSA-N 496.543 3.765 0 50 JHAA COc1nc2sc(NC(=O)N3CCC(n4cc(C)cn4)CC3)nc2cc1Br 2325820383 RREMIBURNNTGOQ-UHFFFAOYSA-N 451.350 3.836 0 50 JHAA Cc1cn(C(C)C)[nH]c1=NC(=O)C(=O)N1CCN([C@H](c2ccccc2)c2ccccc2Cl)CC1 2325828363 FKOBLWQCKMPWFH-HSZRJFAPSA-N 480.012 3.720 0 50 JHAA COC(=O)c1ccc(N2C(=O)[C@H]3[C@H](C2=O)C2c4ccccc4C3(C(C)=O)c3ccccc32)cc1 708035 ACAWDZHRQUIIGB-MSRUFZRRSA-N 451.478 3.613 0 50 JHAA CCOC(=O)c1ccc(NC(=O)CSc2nnc(-c3cc(OC)cc(OC)c3)n2CC)cc1 1057223 PHBXIMXFVFJISD-UHFFFAOYSA-N 470.551 3.890 0 50 JHAA COc1ccc(C)cc1NC(=O)CN(c1ccc(OC)c(OC)c1)S(=O)(=O)c1ccccc1 1171101 UWBWOOSMAUIHKG-UHFFFAOYSA-N 470.547 3.855 0 50 JHAA COc1ccc(NC(=O)CN(Cc2ccc(C)cc2)S(=O)(=O)c2ccccc2)c(OC)c1 1178532 IUPHKXIKVPYZQD-UHFFFAOYSA-N 454.548 3.842 0 50 JHAA CCC[C@]1(C2CCN(C(=O)/C=C/c3ccccc3F)CC2)NC(=O)N(CC[C@@H]2CCCN2C)C1=O 11782709 KIHGJCMJORNRQZ-KEDDGPIESA-N 484.616 3.653 0 50 JHAA Cc1ccccc1-n1cc(CN(C)C2CCN(c3ccc(C(=O)N4CCC[C@@H](O)C4)cc3)CC2)cn1 11880447 GMNPRKRDGMBZIN-HHHXNRCGSA-N 487.648 3.878 0 50 JHAA CCOC(=O)C1(Cc2cccc(C(F)(F)F)c2)CCN(S(=O)(=O)c2c(C)noc2C)CC1 12713584 OEBCSCYYCKYAOF-UHFFFAOYSA-N 474.501 3.887 0 50 JHAA COc1ccc(CN2C[C@H](OCc3cccnc3)CN(C(=O)[C@@H]3C[C@H]3c3ccccc3)CC2=O)cc1 14531523 LZRDWIVDAZFTLT-GMQQYTKMSA-N 485.584 3.650 0 50 JHAA CCCn1nc(C(=O)N2CCSCC2)c2c1CC[C@H](NCc1cc(-c3ccccc3)on1)C2 14537197 RUZFXBALSXTZTA-IBGZPJMESA-N 465.623 3.784 0 50 JHAA CNS(=O)(=O)c1cc(NCc2ccc(OC)cc2F)cc(C(=O)Nc2ccc(OC)cc2)c1 14744980 KFJBBDKXFUYDJJ-UHFFFAOYSA-N 473.526 3.615 0 50 JHAA COc1cccc(CN2C[C@@H](OCC3CC3)CN(Cc3c[nH]nc3-c3ccccc3)CC2=O)c1 14755925 YWPSZUNXWOHDQG-VWLOTQADSA-N 460.578 3.725 0 50 JHAA CCOC(=O)N1CCC(NC(=O)[C@H]2CC23CCN(C(=O)c2ccccc2C(F)(F)F)CC3)CC1 14976520 YJKSZKMVJDRASE-LJQANCHMSA-N 481.515 3.685 0 50 JHAA CCOC(=O)C1CCN(C(=O)CN(C2CCCCC2)S(=O)(=O)c2c(C)cc(C)cc2C)CC1 16319827 UVFNFZDWRHRUSR-UHFFFAOYSA-N 478.655 3.737 0 50 JHAA COc1ccc(CCNC(=S)N2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1OC 16360984 UCJXNCUROMECTQ-UHFFFAOYSA-N 453.530 3.962 0 50 JHAA Cc1c(Cl)ccc2c1NC(=O)[C@@]21[C@@H]2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@@H]2[C@@H]2CCCN21 138085761 OIRQYYWGWGDPGU-FXKZBUDASA-N 456.329 3.733 0 50 JHAA COc1cc([C@@H]2[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]3ON2c2ccccc2)cc(OC)c1OC 139892671 YTMIKUOTNPXFGS-WMTXJRDZSA-N 460.486 3.764 0 50 JHAA Cc1ccc([C@H]2Cn3cnc(C(=O)N4CCC(C(=O)NCCc5ccccc5)CC4)c3CO2)cc1 169758938 IHGHJFPHNAMSKB-RUZDIDTESA-N 472.589 3.674 0 50 JHAA C[C@@H]1CCC[C@@H](C)C12NC(=O)N(CN1CCC[C@@H](c3nc(-c4cccc(F)c4)no3)C1)C2=O 229765457 CONKREZJMMBCDV-JFIYKMOQSA-N 455.534 3.759 0 50 JHAA CC[C@H](C)[C@H](NC(=O)[C@H]1Cc2c([nH]c3ccccc23)[C@H]2c3ccccc3C(=O)N12)C(=O)NCC(C)C 252536372 IHPQBGLGZYQLPV-UNNDNGOYSA-N 486.616 3.941 0 50 JHAA C[C@@H](CNC(=O)Cc1ccc(F)cc1)Oc1ccc(CN2CCN(Cc3cccnc3)CC2)cc1 299792757 FUASKLDGEFWTFF-QFIPXVFZSA-N 476.596 3.665 0 50 JHAA COc1cc2c(cc1OC)[C@@H](c1ccccc1)N(C(=O)COC(=O)c1nnc(O)c3ccccc13)CC2 745883462 FIZXUUQBDAORQC-AREMUKBSSA-N 499.523 3.684 0 50 JHAA C[C@@H](C(=O)Nc1cc(Br)ccc1Sc1nnnn1C)c1ccc2c(c1)OCCO2 1875254055 BEHITYCBECZYCJ-LLVKDONJSA-N 476.356 3.637 0 50 JHAA C[C@@H]1[C@H](c2ccccc2)CCN1C(=O)[C@H]1[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C(=O)N(Cc5ccccc5)C(=O)[C@@H]43)[C@H]12 1875329454 WXAPGRVSLCSZCP-DIDDAVFQSA-N 466.581 3.870 0 50 JHAA CC(C)C[C@H](NC(=O)[C@H](C(C)C)S(=O)(=O)c1ccc(Br)cc1)C(=O)OC(C)C 1875344388 IZYJEGOQTNAWLK-ROUUACIJSA-N 476.433 3.730 0 50 JHAA CC[C@H]1CCCCN1C(=O)[C@@H]1CCCN(c2cccc3c2C(=O)N(CCn2nc(C)cc2C)C3=O)C1 12182889 QZPZALPYMJMHQU-YADHBBJMSA-N 491.636 3.804 0 50 JHAA COc1ccccc1Cn1cc(C(=O)NCCC(C)C)c(=O)c(C(=O)N2CCC(C)CC2)c1 12450102 QZQIPACMTGOZED-UHFFFAOYSA-N 453.583 3.553 0 50 JHAA CCC(=O)N[C@@H]1c2ccccc2C2(CCN(Cc3ccc(C(=O)OC)cc3)CC2)[C@H]1OCCOC 14879124 CDKLYDLXEXPGIF-FTJBHMTQSA-N 480.605 3.620 0 50 JHAA COCCSc1ncc(-c2cccc(OC)c2)c([C@@H]2CCCN(C(=O)c3cc[n+]([O-])cc3)C2)n1 14991704 HBTLXTTWGJSEJM-HXUWFJFHSA-N 480.590 3.544 0 50 JHAA CCNC(=O)c1cn(CC(C)C)cc(C(=O)N2CCC[C@]3(CCCN(Cc4ccccc4)C3)C2)c1=O 15000211 JFKSWACUULOUIO-LJAQVGFWSA-N 492.664 3.772 0 50 JHAA O=C(Cc1ccc(F)cc1)N1CC[C@H]2[C@@H](CCCN2C(=O)[C@@H]2CCCN(c3ccccn3)C2)C1 43630477 GGSZRVJUNBODQY-ZDXQCDESSA-N 464.585 3.519 0 50 JHAA O=C(NC1CCCCC1)C1CCN(C(=O)c2ncn3c2CO[C@@H](c2ccc(F)cc2)C3)CC1 169758557 YYXNQHCPKCNJTR-JOCHJYFZSA-N 454.546 3.595 0 50 JHAA COc1ccc([C@@H]2Cn3cnc(C(=O)N4CCC(C(=O)NCc5ccc(C)cc5)CC4)c3CO2)cc1 169758875 YYNGCHSJQSNIMX-VWLOTQADSA-N 488.588 3.640 0 50 JHAA O=C(CCCCCN1C(=O)[C@H]2[C@H]3C=C[C@H]([C@H]2C1=O)[C@@H]1C[C@@H]31)OCC(=O)c1ccc(Br)cc1 239038407 DCZIDVMRBGSCBY-CXWWUJLYSA-N 500.389 3.789 0 50 JHAA Cc1ccc(C(=O)[C@H](C)OC(=O)c2ccc(N3C(=O)[C@H]4[C@H]5C=C[C@@H]([C@H]6C[C@H]65)[C@H]4C3=O)cc2)cc1 239128735 KRSNHIFJDNQGEF-DLYLSIRJSA-N 455.510 3.981 0 50 JHAA O=C(Nc1ccc(I)cc1)C1CCC(N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@H]45)[C@H]3C2=O)CC1 239174224 POESXLJSWBJFHE-QTOLMLJGSA-N 516.379 3.842 0 50 JHAA O=C(COC(=O)[C@H](CCCCN1C(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@H]2C1=O)N1C(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@H]2C1=O)c1ccc(Br)cc1 239306096 GKANYFALVRAENL-ZGKAAOAQSA-N 639.543 3.776 0 50 JHAA CC(=O)Oc1ccc(N2C(=O)[C@H]3[C@@H](C2=O)[C@H](C(=O)c2ccco2)N2C=Cc4ccccc4[C@@H]32)cc1 252517257 DAVKXVWCXBVWRH-UARRHKHWSA-N 468.465 3.603 0 50 JHAA C[C@]12CC[C@H](OC(=O)c3cccnc3)C[C@@H]1CC[C@@H]1[C@H]2C[C@H](O)[C@]2(C)[C@H](C3=CC(=O)OC3)CC[C@@]12O 253498172 HUSLZZQHERKPKL-MCZGBMKTSA-N 495.616 3.835 0 50 JHAA biogenic O=C1C[C@](CC(=O)N2CCC[C@H]2c2nccs2)(c2ccccc2F)C(=O)N1C1CCCC1 299780920 DAVOTHCWOVENPE-YADARESESA-N 455.555 3.975 0 50 JHAA C[C@@H](Cc1ccccc1Br)N=c1nc[nH]c2[nH]c(I)cc12 1875341479 UVNAWUSLEPROAY-VIFPVBQESA-N 457.113 3.790 0 50 JHAA O=C(CSc1nc(-c2ccco2)cc(C(F)(F)F)n1)Nc1ccc(C(=O)N2CCOCC2)cc1 902032 FLCNACMSKXDUHQ-UHFFFAOYSA-N 492.479 3.959 0 50 JHAA O=C(Nc1nnc(CCS(=O)(=O)c2ccc(Br)cc2)s1)c1ccc(F)cc1 990312 MNPZCDALVHQMJU-UHFFFAOYSA-N 470.345 3.708 0 50 JHAA COc1ccc(S(=O)(=O)N(CC(=O)Nc2cc(OC)ccc2OC)c2ccc(F)cc2)cc1 1072897 QAXUNDSHXNTKOV-UHFFFAOYSA-N 474.510 3.686 0 50 JHAA Cc1c(Cl)cccc1N(CC(=O)Nc1ccccc1C(=O)NCc1ccccc1)S(C)(=O)=O 1146453 MKGQFHUWJHTLSP-UHFFFAOYSA-N 485.993 3.983 0 50 JHAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(F)cc3)c(=O)n2[C@@H]1c1ccc(SC)cc1 2182225 PIGNPWWOZWPABG-CNSVBDKNSA-N 468.575 3.659 0 50 JHAA CCOC(=O)c1sc(NC(=O)CSc2nnc3c4ccccc4n(CC)c3n2)nc1C 2751129 VKSFRIONULLSQV-UHFFFAOYSA-N 456.553 3.672 0 50 JHAA COC(=O)CN1C(=S)N(C)C(=O)/C1=C/c1ccc(OCc2ccccc2Cl)c(OC)c1 2830640 DIGOYXBUNIYKHI-YVLHZVERSA-N 460.939 3.500 0 50 JHAA O=C(Nc1cc(Cl)cc(Cl)c1)c1cc(S(=O)(=O)N2CCC3(CC2)OCCO3)ccc1F 3024273 WMTIUTTWXYMMBX-UHFFFAOYSA-N 489.352 3.912 0 50 JHAA O=C(N[C@@H]1CCS(=O)(=O)C1)/C(=C\c1cccc(Oc2ccccc2)c1)NC(=O)c1ccccc1 4012779 YGURKIKIAMTZAJ-OHQZHEALSA-N 476.554 3.553 0 50 JHAA CCC[C@]1(C2CCN(C(=O)c3ccc(C)nc3)CC2)NC(=O)N(CCc2cccs2)C1=O 11871631 SNLFOMIERQAXRW-XMMPIXPASA-N 454.596 3.637 0 50 JHAA CC[C@@]1(C2CCN(Cc3ccc(F)c(OC)c3)CC2)NC(=O)N(Cc2ccc3c(c2)OCO3)C1=O 12100235 VXESAVCAOZKAIB-SANMLTNESA-N 483.540 3.676 0 50 JHAA CN1CCC[C@@H](CNC(=O)c2cc(NC3CCCCC3)cc(S(=O)(=O)NC(C)(C)C)c2)C1 14535965 MKZFLBGCZTYDIB-SFHVURJKSA-N 464.676 3.580 0 50 JHAA Cc1cccc(N2CCN(C(=O)C[C@@]3(c4ccccc4F)CC(=O)N(C4CCCCC4)C3=O)CC2)n1 14959227 JONWPUZIDOFGAS-NDEPHWFRSA-N 492.595 3.597 0 50 JHAA Cc1cc(C(=O)NCCCOc2ccc(CN3CCN(c4ccccc4Cl)CC3)cc2)n(C)n1 15004957 RPBFGNWIVGGTEN-UHFFFAOYSA-N 482.028 3.903 0 50 JHAA COc1ccc(NC(=O)C23C[C@@H]4C[C@H](C2)CC(n2cnc(Br)n2)(C4)C3)cc1OC 18162117 ZWRRJYTYMVPOBD-ZXPDZVFASA-N 461.360 3.992 0 50 JHAA COc1cc(=O)n2c(c1C(=O)N[C@@H](C)c1ccco1)CCN(Cc1cc3ccccc3o1)CC2 19220883 MMLKDERYTGUGOZ-KRWDZBQOSA-N 461.518 3.745 0 50 JHAA O=C([C@H]1C[C@H]2C=C[C@@H]1C2)N1CCC([C@@]2(c3ccccn3)NC(=O)N(CCc3cccs3)C2=O)CC1 43619549 DOUXQTABLVQOSK-CXPBYMMXSA-N 490.629 3.584 0 50 JHAA Cc1ccc(-c2c(-c3nn(C)c4ncnc(N5CC[C@H](N6CCCCC6)C5)c34)cnn2C)cc1 77286311 WDWIMDKOXZZYHH-FQEVSTJZSA-N 456.598 3.804 0 50 JHAA in-vitro COC(=O)c1nc(NC(=O)c2nn(C)c(=O)c3ccccc23)sc1-c1ccc(Cl)cc1 170625684 NKIVIEWYIPQPCK-UHFFFAOYSA-N 454.895 3.749 0 50 JHAA CSc1ccc(-c2noc(Cn3cnc4c(nnn4Cc4ccc(Cl)cc4)c3=O)n2)cc1 225547386 VNUIHJTXDWNMIM-UHFFFAOYSA-N 465.926 3.510 0 50 JHAA Cc1cc(Cl)ccc1O[C@@H](C)C(=O)N[C@H]1CC[C@@H](n2cc(C(=O)N3CCCC3)nn2)CC1 244673816 HWAUZIMESKLMRK-YTQUADARSA-N 459.978 3.543 0 50 JHAA Cc1nnc([C@@H](NC(=O)Cc2csc(Nc3ccc(Cl)cn3)n2)c2ccccc2)n1C 1875350443 NEBSWKXZTXAYAM-IBGZPJMESA-N 453.959 3.820 0 50 JHAA O=S(=O)(c1ccc(Cc2nc(-c3ccc(-c4nnco4)cc3)no2)cc1)N1CCCCC1 2325849978 HVEVSGPEPFBUOL-UHFFFAOYSA-N 451.508 3.552 0 50 JHAA CCOC(=O)c1ccc(NC(=O)CN(c2ccccc2)S(=O)(=O)c2ccc(OC)cc2)cc1 972422 OAEDUWZBPSQXST-UHFFFAOYSA-N 468.531 3.706 0 50 JHAA Cc1n[nH]c(C)c1C(=O)C[C@@]1(O)C(=O)N(CCc2ccccc2)c2ccc(Br)cc21 1079365 ACLWQJSUQDQUFN-QHCPKHFHSA-N 468.351 3.839 0 50 JHAA COc1ccc(S(=O)(=O)N(CC(=O)Nc2cc(OC)ccc2OC)c2ccc(C)cc2)cc1 1144509 PUOJFOBQEMWKER-UHFFFAOYSA-N 470.547 3.855 0 50 JHAA CCOc1ccccc1N(CC(=O)NCCSc1ccccn1)S(=O)(=O)c1ccc(C)cc1 6348676 TZXAVGWVOPWGIH-UHFFFAOYSA-N 485.631 3.893 0 50 JHAA CCc1nn2c(=O)cc(COC(=O)c3ccc(NC(=O)CCc4ccccc4)cc3)nc2s1 8607459 QUMAJBOHWVXVOI-UHFFFAOYSA-N 462.531 3.642 0 50 JHAA CCN1CCC[C@H]1CNC(=O)c1cnn(-c2nccc(-c3ccccc3OC)n2)c1-c1ccco1 12129093 VDEQJUARHVPUSQ-SFHVURJKSA-N 472.549 3.812 0 50 JHAA O=C(C[C@]1(c2ccccc2F)CC(=O)N(C2CCCC2)C1=O)N(CC1CCC1)C[C@H]1CCCO1 12159882 MAQVJHWMGOLYCM-JIPXPUAJSA-N 470.585 3.963 0 50 JHAA COc1ccc(-c2nn(-c3ccccc3)cc2CN2CCC(N3CCOCC3)CC2)c(F)c1 12835403 OZLHVROHTXIDIM-UHFFFAOYSA-N 450.558 3.984 0 50 JHAA CC(C)Cn1nc(C(=O)NC2CCCC2)c2c1CCN(C(=O)c1cc(-c3ccsc3)n[nH]1)C2 14755659 JMPVVIXZWDSBGW-UHFFFAOYSA-N 466.611 3.862 0 50 JHAA CC(C)NC(=O)c1cn(CC2CCCCC2)cc(C(=O)NC2CCN(Cc3ccccc3)CC2)c1=O 15070439 FUQMUKJDAZFPLX-UHFFFAOYSA-N 492.664 3.961 0 50 JHAA O=C(c1ccc2ccccc2n1)N(Cc1ccc(OCCN2CCOCC2)cc1)C[C@@H]1CCCO1 20272200 DJBJWQPNMITKFP-VWLOTQADSA-N 475.589 3.767 0 50 JHAA CCC[C@]1(C2CCN(C(=O)c3cc(C)nc4ccccc34)CC2)NC(=O)N(C[C@@H]2CCCO2)C1=O 20600612 GAFMGRVMUKECEF-CCLHPLFOSA-N 478.593 3.665 0 50 JHAA CN(Cc1ccccc1)C(=O)c1nn(C)c2c1C[C@@H](NCC1(N3CCCCC3)CCCC1)CC2 32582114 WKGIDAYBRJOWGH-QHCPKHFHSA-N 463.670 3.938 0 50 JHAA CC(=O)Oc1ccc2c(c1)Oc1cc(OC(C)=O)ccc1C21OC(=O)c2cccc(C(=O)O)c21 34394233 KZCDFFFHKJAZBX-UHFFFAOYSA-N 460.394 3.803 0 50 JHAA CCn1c(COc2ccccc2Cl)nnc1SCC(=O)N[C@H]1COc2ccc(OC)cc21 35653342 YPKMVZXGUIBOAE-KRWDZBQOSA-N 474.970 3.881 0 50 JHAA C[C@H]1CN(S(=O)(=O)c2ccc(NC(=O)c3cc(-c4ccc5c(c4)C[C@@H](C)O5)on3)cc2)C[C@H](C)O1 170594030 UTJMBYNJAMJBBD-IKGGRYGDSA-N 497.573 3.715 0 50 JHAA CC(C)C[C@H](C(=O)Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1)N1C(=O)c2ccccc2C1=O 791086 VWCHRQOCLFHLAH-OAQYLSRUSA-N 492.557 3.532 0 50 JHAA Cc1cc2c(=O)n(Cc3ccco3)c(SCC(=O)Nc3ccc4c(c3)OCO4)nc2s1 1063805 URBMHSZDCWDXOK-UHFFFAOYSA-N 455.517 3.867 0 50 JHAA C[C@H]1C[C@@H](C)CN(CCCNC(=O)CN2C(=O)c3cccnc3Oc3ccc(Cl)cc32)C1 9151501 LWZLKMKMIQPJML-CALCHBBNSA-N 456.974 3.972 0 50 JHAA O=C(CSc1nc2ccccc2c(=O)n1-c1ccccc1)Nc1ccc(N2CCOCC2)cc1 9273551 LFDWWNAMJVHNRI-UHFFFAOYSA-N 472.570 3.953 0 50 JHAA COC(=O)c1c(S(=O)(=O)Nc2ccccc2C)sc2c1CCN(C(=O)[C@@H]1CC=CCC1)C2 11783380 FFDXYNXKDXVZTM-MRXNPFEDSA-N 474.604 3.885 0 50 JHAA COC(=O)c1cn([C@H]2C[C@@H](C(=O)Nc3cccc(SC)c3)N(Cc3ccc(Cl)cc3)C2)nn1 11816191 QOHBESBPFZTLJV-RXVVDRJESA-N 485.997 3.894 0 50 JHAA COc1ccc(F)c(C[C@]2(CCC(=O)N3CCOc4ccc(Cl)cc4C3)CCC(=O)N2)c1 11839152 TYYZGVKEHGUPSB-XMMPIXPASA-N 460.933 3.880 0 50 JHAA COCC(=O)N[C@H](CC(C)C)c1nnc2n1CCN(Cc1ccc3c(c1)Cc1ccccc1-3)CC2 12041171 YIZLCNJVNYWYNT-RUZDIDTESA-N 473.621 3.757 0 50 JHAA COc1cccc(CCNC(=O)c2sc3ncnc(NCCN4CCCCC4)c3c2C)c1 12198471 YBFURWSWYBSJLC-UHFFFAOYSA-N 453.612 3.879 0 50 JHAA COc1cccc(Cn2nc(C(=O)N3CCC[C@@H](O)C3)c3c2CCN(Cc2ccccc2Cl)C3)c1 14750055 NEVLQHUQCCYACQ-OAQYLSRUSA-N 495.023 3.749 0 50 JHAA O=C(NCc1nnc(SCc2ccncc2)n1Cc1ccccc1)c1ccc2c(c1)OCO2 14987332 VEZALSVDBMWBGP-UHFFFAOYSA-N 459.531 3.672 0 50 JHAA Cc1nc(CN(C)C(=O)c2c(CCc3ccccc3)n(CCN(C)C)c(C)cc2=O)cs1 14993206 AAUXPEXMPAEIRD-UHFFFAOYSA-N 452.624 3.541 0 50 JHAA COc1ccc(N2C(=O)[C@@H](CC(=O)Nc3ccc(C)cc3)N(Cc3ccncc3)C2=S)cc1 18194933 BOMPWGJGTLLPHE-JOCHJYFZSA-N 460.559 3.930 0 50 JHAA CO[C@@H]1O[C@H]2CO[C@@H](c3ccccc3)O[C@H]2[C@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1 25693952 CGMUHSNJRXPSSA-WCXVPNJZSA-N 490.508 3.923 0 50 JHAA COc1ccc([C@@H]2Cn3cnc(C(=O)N4CCC(C(=O)NCC5CCCCC5)CC4)c3CO2)cc1 169758887 UBHHORWWGTYQLU-DEOSSOPVSA-N 480.609 3.712 0 50 JHAA COC(=O)[C@]1(Cc2ccccc2)N[C@H](c2cccc(Cl)c2)[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]21 221541520 ZPBCZWFQBKGIHE-CBUXHAPBSA-N 488.971 3.940 0 50 JHAA CC(C)C[C@H](C(=O)N(C)CCCc1cc(-c2ccc(F)cc2)n[nH]1)N1C(=O)[C@@H]2CC=CC[C@H]2C1=O 248155263 YVUTYXDLSKHKBL-CQOQZXRMSA-N 480.584 3.973 0 50 JHAA COc1cc(C(=O)N[C@H]2CCCN(C(=O)OC(C)(C)C)CC2)cc(OC)c1Br 1466955198 ZHTUJILWXHGBAN-AWEZNQCLSA-N 457.365 3.986 0 50 JHAA CCN(C(=O)c1ccc2c(C)nn(-c3ccccc3)c2n1)C1CCN(c2ncnc3[nH]cnc23)CC1 1875256916 BTRFYMVYRQGFCK-UHFFFAOYSA-N 481.564 3.526 0 50 JHAA C[C@]1(C(=O)N[C@H](CNC(=O)c2coc(C(F)F)n2)c2ccccc2F)CC(c2ccccc2)=NO1 2325877557 UKQXBZVKXRKDHZ-HOYKHHGWSA-N 486.450 3.922 0 50 JHAA O=C1CC[C@H](N2Cc3ccc(CNC(=O)Nc4ccc5c(c4)oc4ccccc45)cc3C2=O)C(=O)N1 2325886585 BGOPERQFLOUINW-NRFANRHFSA-N 482.496 3.669 0 50 JHAA COc1ccc(CNC(=O)CN(Cc2ccc(C)cc2)S(=O)(=O)c2ccc(C)cc2)cc1 1162800 NXIADJHSTCQYQN-UHFFFAOYSA-N 452.576 3.819 0 50 JHAA COC(=O)c1c(NC(=S)N[C@@H](NC(C)=O)C(Cl)(Cl)Cl)sc2c1CCCC2 1446608 PVXVDQXBDOSIDD-CYBMUJFWSA-N 458.820 3.532 0 50 JHAA CCCOc1ccc([C@@H]2C(C(=O)OCCOC)=C(C)N=C3SCCC(=O)N32)cc1OCC 2508889 PBNKTCHXHACOHL-OAQYLSRUSA-N 462.568 3.714 0 50 JHAA Cc1ccc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc4c(c3)CCCC(=O)N4)C2)cc1Cl 8598557 RXEDZWBXRRUALL-KRWDZBQOSA-N 475.998 3.963 0 50 JHAA COC(=O)c1sc2cccc(F)c2c1S(=O)(=O)N1CCN(c2ccc(C)cc2C)CC1 8604887 JXXMUHACVHXXAJ-UHFFFAOYSA-N 462.568 3.955 0 50 JHAA aggregator CC[C@H]1CCCCN1C(=O)[C@H]1CCCN(c2cccc3c2C(=O)N(CCn2nc(C)cc2C)C3=O)C1 12182899 QZPZALPYMJMHQU-VXKWHMMOSA-N 491.636 3.804 0 50 JHAA COCC(=O)Nc1cc(C(=O)N[C@H](C)c2ccc(OC)cc2)cc2nc(-c3cccnc3)n(C)c12 12190531 LVTGDMSQLDHJPD-MRXNPFEDSA-N 473.533 3.720 0 50 JHAA Cc1ccc(CNC(=O)c2cn(CCc3ccccn3)cc(C(=O)N[C@H](C)c3ccco3)c2=O)cc1 14881370 FCUBEDGFYIOBPL-HXUWFJFHSA-N 484.556 3.808 0 50 JHAA COC(=O)c1sc2nc(CN3CCC[C@H](C(N)=O)C3)ccc2c1NC(=O)CC1CCCCC1 14987606 BLHSVTZRZRZMOX-INIZCTEOSA-N 472.611 3.689 0 50 JHAA CCOC(=O)N1CCN(C(=O)[C@@H]2CC23CCN([C@@H](C)CCc2c[nH]c4ccccc24)CC3)CC1 14991845 PPZGSQSOZAFRRP-REWPJTCUSA-N 466.626 3.892 0 50 JHAA O=CN1CCN(Cc2ccc(OCC[C@H]3CCCCN3C(=O)c3ccc4ccccc4n3)cc2)CC1 20919748 NBFKDMFBPGWMJB-RUZDIDTESA-N 486.616 3.973 0 50 JHAA COc1ccc(C(=O)N[C@@H](c2nnc3n2CCN(C/C(C)=C/c2ccco2)CC3)C(C)C)cc1 64053752 JLMGAJOSUUMFDV-KRNATXNASA-N 463.582 3.968 0 50 JHAA COc1ccc(CCN(C(=O)c2cccc(F)c2)[C@H]2CC(=O)N(c3ccc(OC)cc3)C2=O)cc1 100085052 XFARBEKZRYUVSL-DEOSSOPVSA-N 476.504 3.860 0 50 JHAA Cc1ccc(C(=O)COC(=O)[C@H](Cc2ccccc2)N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@H]45)[C@H]3C2=O)cc1C 239322001 JALYVXUMHFSSJN-VLEUQEHQSA-N 483.564 3.694 0 50 JHAA O=C(NCc1ccc(Cl)cc1)C1CCN(C(=O)c2nnn3c2CO[C@H](c2ccc(F)cc2)C3)CC1 263615850 FNLYCLIVXQHIMS-QFIPXVFZSA-N 497.958 3.511 0 50 JHAA COc1cccc(C[C@@H](C2CCN(C(=O)Cc3ccn(C)c3)CC2)N(C)C(=O)c2ccco2)c1 299789548 ZIAKFSBSEUMSOC-DEOSSOPVSA-N 463.578 3.791 0 50 JHAA COc1cccc(NC(=O)CSc2ccccc2C(=O)N[C@@H]2CCC[C@@H]3CN(C(C)=O)C[C@H]32)c1 1875325633 QZMZNAYLEAKCSG-SXSPYAJSSA-N 481.618 3.803 0 50 JHAA O=C(O)c1ccccc1CNC(=O)c1sc(Br)cc1I 2325866229 DWLZQPBWUXIVNL-UHFFFAOYSA-N 466.094 3.743 0 50 JHAA CCOc1ccccc1NC(=O)CN(Cc1ccccc1)S(=O)(=O)c1ccc(OC)cc1 842981 WAFLBAUFMKUMGG-UHFFFAOYSA-N 454.548 3.924 0 50 JHAA COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc3c(c2)OCO3)Cc2ccccc2)cc1C 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CC(C)(C)OC(=O)NC[C@H]1CCCC[C@@H]1NC(=O)N1CCC(NC(=O)NC2CCCCC2)CC1 1875342033 UQHIDDVBCFHTHI-NQIIRXRSSA-N 479.666 3.876 0 50 JHAA Cc1ccc(S(=O)(=O)c2nc(S(=O)(=O)c3ccc(Cl)cc3)sc2N(C)C)cc1 2822513 UDDWPWDWLFQKED-UHFFFAOYSA-N 456.998 3.837 0 50 JHAA C[C@H](C(=O)Nc1ccccc1C(=O)NCc1ccco1)N(c1ccc(Cl)cc1)S(C)(=O)=O 2874415 SYLNQMYDELQKKY-OAHLLOKOSA-N 475.954 3.656 0 50 JHAA CSc1nnc(CNS(=O)(=O)c2ccc(OC(F)(F)F)cc2)n1-c1ccccc1C 11790997 JIHVEKKCHWGUBU-UHFFFAOYSA-N 458.487 3.675 0 50 JHAA CCOC(=O)N1CCN(C(=O)c2cc3nc(-c4ccccc4)cc(-c4ccccc4)n3n2)CC1 13642415 WFXDVUIRRJJUTC-UHFFFAOYSA-N 455.518 3.978 0 50 JHAA O=C(NCc1ccccn1)c1nn(CC2CC2)c2c1CN(C(=O)CCc1c[nH]c3ccccc13)CC2 14745563 NBJNOSFELAMUCE-UHFFFAOYSA-N 482.588 3.617 0 50 JHAA COC(=O)c1cn([C@@H]2C[C@@H](C(=O)Nc3cccc(SC)c3)N(Cc3cccc(Cl)c3)C2)nn1 14960761 MJSJKEBBOOJWPK-NQIIRXRSSA-N 485.997 3.894 0 50 JHAA O=C(c1ccco1)N1CCN(C(=O)c2cc(-c3ccc4c(c3)OCCO4)nc3ccccc23)CC1 20533847 FYZNXWYWGKOMBZ-UHFFFAOYSA-N 469.497 3.864 0 50 JHAA O=C(c1sccc1Cl)N1CCOc2ccc(CN3CCN(c4ncccn4)CC3)cc2C1 23128955 SHSFWOYHMPVECG-UHFFFAOYSA-N 469.998 3.549 0 50 JHAA COc1ccc(-c2nc(CN(Cc3cccnc3)C[C@@H]3CCC(=O)N3)c(C)o2)c(OC)c1C 55089922 OKYQIWOGYNJQFL-IBGZPJMESA-N 450.539 3.651 0 50 JHAA O=C(NCc1ccc(S(=O)(=O)c2cccc(C(F)(F)F)c2)cc1)c1cnc2[nH]ncc2c1 113253160 LKBHAGGICJWHQQ-UHFFFAOYSA-N 460.437 3.740 0 50 JHAA in-vitro Cn1nc(C(=O)N2CCC3(CC2)C[C@H]3C(=O)NCC2(c3ccccc3)CCCC2)c2ccccc2c1=O 299778090 MEGZUDXNZGCCOK-DEOSSOPVSA-N 498.627 3.804 0 50 JHAA C[C@]1(O)CC2(CCN(C(=O)c3[nH]c4ccc(Cl)cc4c3-c3ccccc3)CC2)OC[C@@H]1O 1704328325 LZZZGYDXTUNTCC-RDPSFJRHSA-N 454.954 3.995 0 50 JHAA O=C(CCCn1cnc2ccccc2c1=O)NC[C@@H](CN1Cc2ccccc2C1=O)c1ccccc1 1775942447 NVNCDPRTOHLBRH-QHCPKHFHSA-N 480.568 3.733 0 50 JHAA Cc1csc([C@H](C)NC(=O)[C@H](NS(=O)(=O)c2c(Cl)cccc2Cl)C(C)C)n1 1875253912 RWMPDAOXDIEICD-SMDDNHRTSA-N 450.413 3.939 0 50 JHAA O=C(N[C@H](Cc1ccccc1)C(=O)N[C@@H](CO)c1cccc(C(F)(F)F)c1)c1cccs1 1875334426 NSIVTRBPPMCZDT-MOPGFXCFSA-N 462.493 3.958 0 50 JHAA CN(C)c1ccc(-c2nc(CC[C@H]3CC(C)(C)CO3)n([C@H]3CCCS(=O)(=O)C3)n2)c(F)c1 1875348889 GGQNWEVUGFTPEO-ROUUACIJSA-N 464.607 3.648 0 50 JHAA Cc1sc2nc(-c3cccnc3)nc(N(C)CCN(C)c3ccc(S(N)(=O)=O)cc3)c2c1C 1875359813 QKVDPFJWZXBJHO-UHFFFAOYSA-N 482.635 3.590 0 50 JHAA CS(=O)(=O)N(CC(=O)N1CCC(Cc2ccccc2)CC1)c1cccc(Br)c1 880016 BRRWWJXMIBPQTO-UHFFFAOYSA-N 465.413 3.696 0 50 JHAA C[C@H]1CCc2c(sc(NC(=S)NC(=O)c3ccc(Br)cc3)c2C(N)=O)C1 1195426 VJWMPLHLFVBIEN-VIFPVBQESA-N 452.399 3.861 0 50 JHAA CCCCNC(=O)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccccc1I 2817347 PYINAKZAJPGARZ-BOPFTXTBSA-N 492.313 3.707 0 50 JHAA COC(=O)c1ccc(NC(=O)CN(c2cc(Cl)ccc2OC)S(=O)(=O)c2ccccc2)cc1 2852803 WTBHXMFCMDIVGF-UHFFFAOYSA-N 488.949 3.969 0 50 JHAA CCOC(=O)[C@@H]1CCCN(C(=O)c2cc3nc(-c4cccc(OC)c4)cc(C(F)(F)F)n3n2)C1 4195755 LLQYMTZXJVPODZ-OAHLLOKOSA-N 476.455 3.839 0 50 JHAA CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccccc3F)c(=O)n2[C@@H]1c1ccccc1Cl 8934314 DTHBKLXKANSKQS-VOMPUTFMSA-N 456.926 3.591 0 50 JHAA CC[C@@H](COC)NC(=O)c1cn(Cc2ccccc2OC)cc(C(=O)NCCC2=CCCCC2)c1=O 14965261 WAQSYLUNQNGGJB-QFIPXVFZSA-N 495.620 3.680 0 50 JHAA O=C(CCC1CCCCC1)N1CCN(c2cccc3c2C(=O)N(Cc2ccccn2)C3=O)CC1 14986387 GAAXQYGYFDZGNZ-UHFFFAOYSA-N 460.578 3.887 0 50 JHAA CC(C)CCC(=O)N1CCC([C@]2(c3ccccn3)NC(=O)N(CCc3cccs3)C2=O)CC1 15003630 PZPRKLJOOOTUSA-RUZDIDTESA-N 468.623 3.808 0 50 JHAA CS(=O)(=O)N(CC(=O)N1CCN(Cc2ccccc2)CC1)c1cc(Cl)c(Cl)cc1Cl 16425688 OENBRFUGOSYECX-UHFFFAOYSA-N 490.840 3.757 0 50 JHAA COc1cccc(CCNCc2cc3ccc(Cl)cc3nc2N2CCN(C(C)=O)CC2)c1 20637589 SXRBKPRDHPVJNU-UHFFFAOYSA-N 452.986 3.898 0 50 JHAA COC(=O)c1c(OCCc2cccs2)cc(=O)n2c1CCN(Cc1ccc3cccnc3c1)CC2 20775281 FSLIHKZTJSEFRF-UHFFFAOYSA-N 489.597 3.924 0 50 JHAA CCCN1CCN([C@@H]2CCc3c(sc4ncn(CCc5ccc(F)cc5)c(=O)c34)C2)CC1 23362489 FZKXHQLWSLIQBS-HXUWFJFHSA-N 454.615 3.725 0 50 JHAA CCOC(=O)[C@@H]1CCCN(C2CCN([C@@H]3CCC(=O)N(Cc4ccc(F)cc4F)CC3)CC2)C1 39552564 AZVMLDYPRIKOQK-IFMALSPDSA-N 477.596 3.585 0 50 JHAA COc1ccc2cc1Oc1cccc(c1)CO[C@@H]1CCN(C(=O)c3ccccn3)C[C@@H]1NC(=O)CC2 952857857 QZSSYWZWGQXWIZ-BJKOFHAPSA-N 487.556 3.745 0 50 JHAA O=C(CCc1nc(O)c2ccccc2n1)NC[C@@H](CN1Cc2ccccc2C1=O)c1ccccc1 1775942399 ICGKYXMHEPPDPC-NRFANRHFSA-N 466.541 3.824 0 50 JHAA CCCc1c(-c2nc(-c3ccc4nc[nH]c4c3)nn2-c2ccn(C3CCOCC3)n2)nnn1CC 1875348009 FNGHCYOUCVESNQ-UHFFFAOYSA-N 472.557 3.590 0 50 JHAA O=C(Nc1ccc(F)cc1)NC1CCN(C(=O)NCc2cc3ccc(F)cc3nc2O)CC1 1875353283 NXBYKJWSFUMDCY-UHFFFAOYSA-N 455.465 3.714 0 50 JHAA COc1ccc(OC)c(NC(=O)CN(CCc2ccccc2)S(=O)(=O)c2ccccc2)c1 857012 MQMJZRMXAFQPDH-UHFFFAOYSA-N 454.548 3.576 0 50 JHAA Cc1cc(C)c(S(=O)(=O)N(CC(=O)Nc2ccc(C(N)=O)cc2)C2CCCCC2)c(C)c1 1113422 FOXQBVIVGMGPJE-UHFFFAOYSA-N 457.596 3.673 0 50 JHAA CCn1cc(NC(=O)[C@@H](C)n2nc(C(F)(F)F)c(Br)c2C)c(C(=O)OC(C)C)n1 2798664 RJZWTGKSFVPERL-SNVBAGLBSA-N 480.285 3.954 0 50 JHAA O=C(CN1C(=O)c2ccccc2C1=O)Nc1ccc(Br)cc1C(=O)c1ccccc1 2878988 SSODIFRMVIJEQE-UHFFFAOYSA-N 463.287 3.915 0 50 JHAA CCOC(=O)C1(Cc2ccc(OC)cc2)CCN(S(=O)(=O)c2ccc(CC)s2)CC1 11703639 WCEFDFODHLYILN-UHFFFAOYSA-N 451.610 3.896 0 50 JHAA CCN(CC)CCN(CC)C(=O)c1cnn(-c2ncc3c(n2)-c2cc(OC)ccc2CC3)c1C 11784045 IHVPJMMJOYKMBU-UHFFFAOYSA-N 462.598 3.549 0 50 JHAA CCN(Cc1ccccc1)C(=O)C[C@]1(c2ccccc2Cl)CC(=O)N(CCCOC)C1=O 12163781 FIEJGYHDALNAPC-RUZDIDTESA-N 456.970 3.812 0 50 JHAA COc1ccc(CCNC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1 13424493 VYPMMFOBDBNOCA-UHFFFAOYSA-N 498.601 3.575 0 50 JHAA Cc1ccc2occ(CN3CCc4c(c(C(=O)N5CCCC5)nn4Cc4ccncc4)C3)c(=O)c2c1 14732042 XFAUVNZZXIVGAZ-UHFFFAOYSA-N 483.572 3.536 0 50 JHAA CCc1c(C(=O)NCC2(N3CCOCC3)CCCCCC2)c(=O)cc(C)n1Cc1ccccc1OC 14984835 NOFVEXAKERQOTO-UHFFFAOYSA-N 495.664 3.931 0 50 JHAA CC(=O)Nc1ccc(S(=O)(=O)N2CCN(Cc3cccc(Oc4ccccc4)c3)CC2)cc1 19852743 WKKAYNBDFZBALD-UHFFFAOYSA-N 465.575 3.944 0 50 JHAA COc1ccc(NC(=O)[C@H]2CCCN(c3ccc4nnc(C(F)(F)F)n4n3)C2)cc1Cl 32073564 GZLXAKBCGJZSQB-NSHDSACASA-N 454.840 3.660 0 50 JHAA 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647357 WIWBELMDGHDKRU-LPHOPBHVSA-N 478.475 3.533 0 50 JHAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(Br)c3)c(=O)n2[C@H]1c1ccccc1 1799476 GMKXELOTMOSRHD-LVSKKATPSA-N 483.387 3.561 0 50 JHAA CCOC(=O)c1sc(NC(=O)CSc2nnc(-c3ccco3)o2)c(C(=O)OCC)c1C 2140611 JCPGBKSZJKNBHH-UHFFFAOYSA-N 465.509 3.784 0 50 JHAA COC(=O)[C@@H](C)N1C(=O)S/C(=C/c2ccc(OCc3cccc(C(=O)O)c3)c(OC)c2)C1=O 9323397 AEYZLJFVCQFXSX-OTGIAGGSSA-N 471.487 3.570 0 50 JHAA COC(=O)c1cc(CNC(=O)c2ccc3ncccc3c2)cc(NS(=O)(=O)c2ccc(F)cc2)c1 11783119 IEQGCPCUFBWEKY-UHFFFAOYSA-N 493.516 3.891 0 50 JHAA Cn1ccnc1S[C@@H]1C[C@@H](C(=O)N2CCOCC2)N(Cc2cccc(OCc3ccccc3)c2)C1 11784627 OFFCAXANWMEPKY-RPBOFIJWSA-N 492.645 3.593 0 50 JHAA Cc1[nH]c2ccccc2c1CN1CCC([C@@]2(c3ccccn3)NC(=O)N(C[C@H]3CCCO3)C2=O)CC1 11787156 KYTDGDHARSDTDL-PIKZIKFNSA-N 487.604 3.710 0 50 JHAA COCC(=O)Nc1cc(C(=O)N2CCC(Oc3cccnc3)CC2)c2c(c1)nc(C1CCC1)n2C 11911620 ODRRJDKEWUXZLQ-UHFFFAOYSA-N 477.565 3.504 0 50 JHAA Cc1ncc2c(c1CNC(=O)/C=C/c1ccccc1)CCN(C(=O)[C@H]1CC(=O)OC13CCCCC3)C2 12156557 FMODUNNIXLJDTI-CFQHJMILSA-N 487.600 3.870 0 50 JHAA CCOC(=O)c1c(NC(=O)CSc2nnc(-c3csc(C)c3)n2CC)sc(C(N)=O)c1C 13322225 DQSBCDYRABTDGQ-UHFFFAOYSA-N 493.636 3.711 0 50 JHAA O=C1N(Cc2ccccn2)C(=O)C2(CCN(Cc3ccc4c(c3)OCO4)CC2)N1CCc1ccccc1 14543134 HQMKCZLDWMKDFN-UHFFFAOYSA-N 498.583 3.852 0 50 JHAA CC(C)(C)CC(=O)N1CCc2c(c(C(=O)N3CCc4ccccc4C3)nn2Cc2ccccn2)C1 14733640 HZNYSWAWAAMUOI-UHFFFAOYSA-N 471.605 3.846 0 50 JHAA Cc1nc(C(=O)NC[C@H]2CCC3(CCN(C[C@H](C)Cc4ccc5c(c4)OCO5)CC3)O2)cs1 14881939 ZROVEYVMCXRIAY-YLJYHZDGSA-N 471.623 3.802 0 50 JHAA CCOC(=O)CN(C)Cc1ccc2c(NC(=O)c3ccccc3Cl)c(C(=O)OC)sc2n1 14984757 VPIFLVVMEHASDY-UHFFFAOYSA-N 475.954 3.984 0 50 JHAA CCCN(CC1CC1)C(=O)c1cc(-c2ccc(OC)c(OC)c2OC)cc(-n2cnnn2)c1 15003830 CYUHUZNWDAJMQZ-UHFFFAOYSA-N 451.527 3.617 0 50 JHAA COc1ccc(F)c(C[C@@]2(CCC(=O)N3CCN(C/C=C/c4ccccc4)CC3)CCC(=O)N2)c1 20785814 AIARQPGZCOIQKB-XTCKYKGNSA-N 479.596 3.663 0 50 JHAA Cc1ccc(OCC(=O)N2CCOc3ccc(CN4CCN(Cc5ccccn5)CC4)cc3C2)cc1 20996735 WRTHJIYSWIQBOE-UHFFFAOYSA-N 486.616 3.508 0 50 JHAA COc1ccc(-c2nnc(SCc3cc(=O)n4ccsc4n3)n2Cc2ccco2)cc1 139949481 CRLXRKHERYCPOB-UHFFFAOYSA-N 451.533 3.957 0 50 JHAA CCOC(=O)c1csc(CCNC2CCN(c3cccc(NC(=O)c4cccnc4)c3)CC2)n1 299777422 ONKNWZMMQHCRFE-UHFFFAOYSA-N 479.606 3.768 0 50 JHAA COCCN(C[C@@H]1CCCN2CCCC[C@H]12)C(=O)CCc1c(C)c2ccc(O)c(C)c2oc1=O 409414143 OARZPHNLAPDZNI-NZQKXSOJSA-N 470.610 3.788 0 50 JHAA biogenic CCc1ccc(-c2nn(-c3ccccc3C)cc2C(=O)N2CCN(C(=O)[C@@H]3CCCN3C)CC2)cc1 1875325436 NNWYMJKIONHRNB-SANMLTNESA-N 485.632 3.789 0 50 JHAA COC(=O)c1ncc(NC(=O)Cn2cnc3scc(-c4cccs4)c3c2=O)cc1Cl 1875346213 WWBKJLQHHOBBFW-UHFFFAOYSA-N 460.924 3.660 0 50 JHAA O=C(OCCc1cn(-c2ccc(C(F)(F)F)cn2)nn1)C1=NN(c2ccc(Cl)cc2)C(=O)CC1 2325703552 AIQLGIGKLQKYKQ-UHFFFAOYSA-N 492.845 3.603 0 50 JHAA C[C@H](NS(=O)(=O)c1cc2c(cc1Br)n(C)c(=O)n2C)c1ccc(C(C)(C)C)cc1 2325825211 IRGWXXCIDKSORL-ZDUSSCGKSA-N 480.428 3.977 0 50 JHAA COc1ccc(OC)c(N(CC(=O)Nc2ccc(Oc3ccccc3)cc2)S(C)(=O)=O)c1 972661 HTHLXVZIOWLDND-UHFFFAOYSA-N 456.520 3.901 0 50 JHAA O=C(COc1ccc(S(=O)(=O)NCCc2ccccc2)cc1)Nc1ccc(Br)cc1 1119079 SRDILPOYFORFRG-UHFFFAOYSA-N 489.391 3.988 0 50 JHAA COc1ccc(N2C(=O)C[C@@H](Sc3nc4ccccc4c(=O)n3-c3ccccc3)C2=O)cc1 1165426 FHHBFQAUZBJUDP-OAQYLSRUSA-N 457.511 3.819 0 50 JHAA CCOc1ccc(-c2cc(C(=O)N[C@@H]3CCS(=O)(=O)C3)cc3cc(OC)c(OC)cc23)cc1 8915509 NCHHQSUQYVFWCX-LJQANCHMSA-N 469.559 3.840 0 50 JHAA O=C(NC1CCCCCCC1)c1cn(C[C@@H]2CCCO2)cc(C(=O)N2CCCCCC2)c1=O 11869271 OSHNPBSPGLBMJT-NRFANRHFSA-N 457.615 3.886 0 50 JHAA CC1=C(CCN2CCc3nnc(CCNC(=O)COc4ccccc4)n3CC2)C(C)(C)CCC1 11908904 OBTNSVHWQRWDFI-UHFFFAOYSA-N 465.642 3.791 0 50 JHAA CCC[C@@]1(C2CCN(C(=O)Cc3cccc4ccccc34)CC2)NC(=O)N(C[C@@H]2CCCO2)C1=O 12039448 KRQLMORSYYYZQR-FIPFOOKPSA-N 477.605 3.891 0 50 JHAA CCN(CC)CCN(CC)C(=O)c1cnn(-c2nccc(-c3ccc4c(c3)OCO4)n2)c1C1CC1 12329325 GBBHDFVUYSJZAK-UHFFFAOYSA-N 476.581 3.739 0 50 JHAA CCCCNC(=O)c1cn(C2CCCCC2)cc(C(=O)N[C@@H]2CCN(Cc3ccccc3)C2)c1=O 12572961 XTTHIFCITTYTIM-JOCHJYFZSA-N 478.637 3.888 0 50 JHAA COc1ccc(CCNC(=O)CN(c2ccc(Cl)c(C(F)(F)F)c2)S(C)(=O)=O)cc1OC 12630777 UJRLYSOUVYVXPA-UHFFFAOYSA-N 494.919 3.501 0 50 JHAA COC(=O)CCSCC(=O)N1N=C(c2ccc(OC)cc2)C[C@H]1c1cccc(OC)c1OC 13144865 ARHPGMIBYUXACE-FQEVSTJZSA-N 472.563 3.686 0 50 JHAA COCC(=O)Nc1c(C(=O)OC)n(CCc2ccc(OC)cc2)c2ncc(NCC(C)C)cc12 14741644 XHLZLYMTEFMGST-UHFFFAOYSA-N 468.554 3.727 0 50 JHAA Cc1ccc(N2CCN(C(=O)c3cn(CC(C)C)cc(C(=O)NCCC(C)C)c3=O)CC2)cc1 14975923 KMOLJACVJHZGNJ-UHFFFAOYSA-N 466.626 3.551 0 50 JHAA O=C(CSc1nnc(-c2ccc3c(c2)OCO3)n1C[C@H]1CCCO1)Nc1ccc(F)cc1 20478455 MQPZYBFKWDDEQG-QGZVFWFLSA-N 456.499 3.723 0 50 JHAA CC(C)c1c(C(=O)NCC2(N3CCOCC3)CCCC2)cnn1-c1nccc(-c2ccccc2F)n1 20598315 HEVAJPJYYLWCIG-UHFFFAOYSA-N 492.599 3.967 0 50 JHAA CCN(CC)C(=O)[C@H]1CCCN(Cc2ccc3c(c2)CN(Cc2cccc(O)c2)CCO3)C1 55108240 XAINMFHFEMQEPU-QHCPKHFHSA-N 451.611 3.867 0 50 JHAA COc1ccc(NC(=O)C2CCN(C(=O)c3ncn4c3CO[C@@H](c3ccc(F)cc3)C4)CC2)cc1F 169775294 OKWIRBIPPULZIH-HSZRJFAPSA-N 496.514 3.932 0 50 JHAA COc1ccccc1N1CCN(c2ncnc3c2cnn3-c2cccc(Br)c2)CC1 207183803 UTFZPYDWOOYVNN-UHFFFAOYSA-N 465.355 3.913 0 50 JHAA O=C(CN1C(=O)N[C@]2(CCCCc3ccccc32)C1=O)Nc1ccc2c(c1)OC1(CCCC1)O2 756934068 MUIJDVZMKDOUET-SANMLTNESA-N 461.518 3.840 0 50 JHAA CCn1cc(S(=O)(=O)N2CCCCN3CCCC[C@H]3CCc3cccc(c3)OCC2)cn1 1857699292 LIZBEFANHVFJDX-QFIPXVFZSA-N 460.644 3.554 0 50 JHAA COC(=O)[C@H](CNC(=O)c1cc2cc(Cl)ccc2n1C)Oc1ccc(Br)cc1 2325852593 LWFUVUIVTVUMCI-SFHVURJKSA-N 465.731 3.945 0 50 JHAA COc1ccc(N2C(=O)[C@@H](CC(=O)Nc3ccc(F)cc3)N(Cc3ccc4c(c3)OCO4)C2=O)cc1 1109798 YYDDWHGWHYTDOX-OAQYLSRUSA-N 491.475 3.929 0 50 JHAA CC1CCN(C(=O)CN(c2ccc(I)cc2)S(=O)(=O)c2ccccc2)CC1 1129224 RIYXTAHGKOTGRZ-UHFFFAOYSA-N 498.386 3.745 0 50 JHAA COc1cc(C(=O)Nc2ccccc2C(=O)NCCOc2ccccc2)cc(OC)c1OC 2171957 NMLFGMHCVJLUNC-UHFFFAOYSA-N 450.491 3.774 0 50 JHAA COc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C\c4cc(Cl)ccc4O)c(=O)n32)cc1 2185248 UUKKATONTQQDBH-ZRELAVNMSA-N 498.988 3.554 0 50 JHAA CCC(=O)n1nc(NCc2ccc(OC)c(OC)c2)nc1NCc1ccc(OC)c(OC)c1 2884567 VQMVIMWPOCSGEP-UHFFFAOYSA-N 455.515 3.587 0 50 JHAA CC(C)C[C@H](NC(=O)[C@@H](CSCc1ccccc1)NC(=O)OCc1ccccc1)C(=O)O 5023327 GFHCAHUZQJBAMZ-LEWJYISDSA-N 458.580 3.830 0 50 JHAA O=C(NCCc1ccccc1)[C@@H]1C[C@@H](n2cnnn2)CN1Cc1ccc(-c2ccc(Cl)cc2)o1 12198115 HRMNHPLSYGSKOB-GGAORHGYSA-N 476.968 3.761 0 50 JHAA CC[C@H](C)n1cc(C(=O)NCCc2ccccc2OC)c(=O)c(C(=O)N2CCCCCC2)c1 12244281 KAEVQOJRLQGWON-IBGZPJMESA-N 453.583 3.817 0 50 JHAA COC(=O)c1ccc(CNCC[C@H]2CCC(=O)N2C[C@@H](c2cccnc2)N2CCCCC2)cc1 12452683 UTYVVLLHSHTOPV-RPBOFIJWSA-N 464.610 3.566 0 50 JHAA COc1ccc(N2C(=O)c3cccc(N4CCC[C@@H](C(=O)N5CCCCC5)C4)c3C2=O)cc1OC 14972127 ATZGFBDZTDRGAI-GOSISDBHSA-N 477.561 3.733 0 50 JHAA O=C(COc1ccccc1)N1CCOc2ccc(CN3CCN(c4ccccc4)CC3)cc2C1 14996046 IJSAEICTLORZAJ-UHFFFAOYSA-N 457.574 3.809 0 50 JHAA O=C(NC[C@H]1CCCO1)c1ccccc1N(Cc1ccccc1)S(=O)(=O)c1ccccc1 15745894 YJOFBNFIBYMJEU-OAQYLSRUSA-N 450.560 3.991 0 50 JHAA Cc1ccccc1-n1nnnc1[C@H](c1ccccc1)N(C)Cc1c(C)n(C)n(-c2ccccc2)c1=O 22077968 STOKFGOFIUHKNY-SANMLTNESA-N 479.588 3.990 0 50 JHAA C[C@@H](NC(=O)c1ccc(Cl)c(S(=O)(=O)NC[C@@H]2COc3ccccc3O2)c1)c1ccccc1 43191020 BANJRRMLIGHKQM-VQIMIIECSA-N 486.977 3.949 0 50 JHAA O=C(Nc1ccc(I)cc1)[C@H](Cc1ccccc1)N1C(=O)[C@H]2[C@H]3C=C[C@H]([C@H]2C1=O)[C@@H]1C[C@@H]31 239403012 RJUJJZYNJKHBFG-HXWZHSPTSA-N 538.385 3.894 0 50 JHAA COC(=O)c1c(OC[C@H]2CCCCO2)cc(=O)n2c1CCN(Cc1cccc3ccccc13)CC2 299755583 FYNZNOACDOOSOU-JOCHJYFZSA-N 476.573 3.794 0 50 JHAA COc1ccc2cc1OCCCCN(C(=O)[C@H]1CC(=O)N(C)C1)CCc1c([nH]c3ccccc13)C2 1857705622 OFVYPDIVGORGPP-FQEVSTJZSA-N 475.589 3.789 0 50 JHAA CN(C(=O)COc1ccc(-c2ccccc2)cc1)[C@H]1CC[C@@H](n2cc(CS(C)(=O)=O)nn2)CC1 1875360314 FFZCMJMYJNNMME-ZRZAMGCNSA-N 482.606 3.511 0 50 JHAA CCc1nn(CCCN2CCN(c3cccc(Cl)c3)CC2)c(=O)n1CCOc1ccccc1 538065 VRBKIVRKKCLPHA-UHFFFAOYSA-N 470.017 3.552 0 50 JHAA biogenic,fda Cc1cccc(NC(=O)Cn2nc(-c3ccc(C)c(S(=O)(=O)N(C)C)c3)c3ccccc3c2=O)c1 891840 QBQUGLPRLHNIMR-UHFFFAOYSA-N 490.585 3.569 0 50 JHAA COc1cc([C@@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2CCO)ccc1OCc1ccccc1 8606579 QBFLKBOWJLYIAC-AREMUKBSSA-N 471.513 3.907 0 50 JHAA CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(C)cc3)c(=O)n2[C@@H]1c1ccc(Cl)cc1 8915542 RIDQZAVLPVLPQE-UBXANZILSA-N 452.963 3.760 0 50 JHAA Cc1cc(=O)c(C(=O)NCc2cn3ccccc3n2)c(CCc2ccccc2)n1Cc1ccccn1 11911808 XHGAKXIEYUFHSS-UHFFFAOYSA-N 477.568 3.963 0 50 JHAA O=C([C@H]1CC12CCN(C(=O)[C@@H]1CCCc3c1[nH]c1ccccc31)CC2)N1CCN(c2ccccn2)CC1 11998514 NOFOEEFHWVBSEV-DNQXCXABSA-N 497.643 3.960 0 50 JHAA COCCSc1ncc(-c2cccc(OC)c2)c([C@@H]2CCCN(C(=O)[C@H]3CCCN(C)C3)C2)n1 12190214 KZRMPNOTYNFDKU-RTWAWAEBSA-N 484.666 3.939 0 50 JHAA O=C(c1ccc(N2CCC(NCCc3cnn(-c4ccccc4)c3)CC2)cc1)N1CCC[C@@H](CO)C1 12508630 HUORXBWCEZXSSM-XMMPIXPASA-N 487.648 3.518 0 50 JHAA CC(C)c1nc(C(=O)N2CC(=O)N(Cc3ccccc3)C[C@H](OCc3cccnc3)C2)cs1 14531406 OGXHTHZSLXNUCS-NRFANRHFSA-N 464.591 3.732 0 50 JHAA O=C1CCCc2occ(C(=O)N3CCC4(CC3)C[C@H]4C(=O)N3CCN(C4CCCCC4)CC3)c21 14994143 ZQPAFCBABJYNED-NRFANRHFSA-N 467.610 3.518 0 50 JHAA O=C1NCCN1c1ccc(CC(=O)N2CCC[C@H]3CN(C/C=C/c4ccccc4)CC[C@@H]32)cc1 43619392 SWEKKUGCTVNRLK-STMBWPERSA-N 458.606 3.785 0 50 JHAA COC(=O)[C@]1(Cc2ccccc2)N[C@H](c2ccccc2Cl)[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@H]21 247864225 WZYPLTWIFQOBHL-FLSMRUOLSA-N 488.971 3.940 0 50 JHAA NC(=O)[C@@H]1CCCN1CC(=O)N1N=C2/C(=C\c3cccs3)CCC[C@H]2[C@H]1c1cccs1 253416367 LSHCALFDRNWEAL-REAZTEMDSA-N 454.621 3.882 0 50 JHAA O=C(CN1CCN(C(=O)c2cccc(F)c2)CC1)N1Cc2ccccc2[C@H](c2ccccc2)C1 1351175040 KEDMITHIAIWLRY-SANMLTNESA-N 457.549 3.758 0 50 JHAA O=C(CCCn1cccn1)N1CCCC(=O)N2CCCC[C@H]2CCc2cccc(c2)OCC1 1857704314 NFJGAEXBCOCYJE-QHCPKHFHSA-N 452.599 3.678 0 50 JHAA O=C([C@@H]1Cc2ccccc2CN1S(=O)(=O)c1ccccc1)N1CCCN(c2ccc(F)cc2)CC1 1875256280 ZQLKWMGMICYNGW-SANMLTNESA-N 493.604 3.680 0 50 JHAA CNC(=O)c1cc(Oc2cccc(NC(=O)Nc3ccc(CN4CCOC4=O)cc3)c2)ccn1 1875319762 QSFKXLIWZNPGNE-UHFFFAOYSA-N 461.478 3.830 0 50 JHAA CCn1nc(C)c(C(=O)N2C[C@H]3[C@@H](NC(=O)c4cccc5ncccc45)CC[C@H]3C2)c1Cl 1875326328 PXPPQTHWBOXLBB-CVAIRZPRSA-N 451.958 3.694 0 50 JHAA COc1ccc(C2(CNC(=O)N[C@@H]3CCO[C@H](c4cncn4C)C3)CCCCC2)cc1OC 1875337215 QPYGKFGKIJWMHR-KNQAVFIVSA-N 456.587 3.859 0 50 JHAA COc1ccc(CN2C[C@@H](C(=O)NCc3cccc(-c4cccc(C(=O)O)c4)c3)CC2=O)cc1 1875351397 UYGNGMWQPAKMHJ-QHCPKHFHSA-N 458.514 3.725 0 50 JHAA COc1ccc([C@H]2C[C@H](C(F)(F)F)n3ncc(C(=O)N(C)Cc4cn(C)nc4C)c3N2)cc1OC 647098 NVXWVKQCMACBHV-YLJYHZDGSA-N 492.502 3.875 0 50 JHAA O=C(Nc1cccc(I)c1)c1ccc(S(=O)(=O)N2CCCCC2)cc1 1074237 IJOJFUUUWNYMNC-UHFFFAOYSA-N 470.332 3.718 0 50 JHAA O=C(Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)c1cccc(I)c1 1129969 DKPNYZDYNYNHPC-UHFFFAOYSA-N 470.332 3.718 0 50 JHAA Cc1ccccc1NC(=O)Cc1nnc(SCC(=O)Nc2cccc(C(=O)OC(C)C)c2)n1C 2880213 CORBGDCVCAGLCU-UHFFFAOYSA-N 481.578 3.601 0 50 JHAA COc1ccc(N(CC(=O)N[C@H](C)c2ccccc2)S(=O)(=O)c2ccccc2)cc1OC 2966055 CAPCFLYHJIYCGP-GOSISDBHSA-N 454.548 3.777 0 50 JHAA COc1cc(C(=O)Nc2sc3c(c2C(=O)NCc2cccnc2)CCC3)cc(OC)c1OC 8846287 LQBWXKCJBVRMHP-UHFFFAOYSA-N 467.547 3.840 0 50 JHAA COCCN1C(=O)C[C@](CC(=O)N2CCCC[C@@H]2c2ccccn2)(c2ccccc2Cl)C1=O 12453189 SHXCKXBFNXYRRD-PXDATVDWSA-N 469.969 3.522 0 50 JHAA CCOC(=O)C1(Cc2ccc(OC)cc2)CCN(S(=O)(=O)c2cc(C)sc2C)CC1 12592954 GNPXUGSCMLNAJV-UHFFFAOYSA-N 451.610 3.950 0 50 JHAA CCOC(=O)C1(Cc2ccccc2C(F)(F)F)CCN(C(=O)c2cc(C(C)=O)[nH]n2)CC1 13594590 YOWAVTGEYJSPSN-UHFFFAOYSA-N 451.445 3.659 0 50 JHAA CCn1nc(C(=O)N2CCN(c3ccccc3)CC2)c2c1CCN(C(=O)c1ccc3[nH]ccc3c1)C2 14755115 QBTWIZDYVKQEIR-UHFFFAOYSA-N 482.588 3.545 0 50 JHAA COc1cccc(CN2C[C@H](OCC3CC3)CN(Cc3c[nH]nc3-c3ccccc3)CC2=O)c1 14755927 YWPSZUNXWOHDQG-RUZDIDTESA-N 460.578 3.725 0 50 JHAA Cc1cccc(CC(=O)Nc2cnn(-c3cccc(C(=O)NCCc4nc(C)c5c(n4)CCC5)c3)c2)c1 14878582 ZBZHOBYBOVHTSM-UHFFFAOYSA-N 494.599 3.922 0 50 JHAA O=C(Cc1ccc2c(c1)OCO2)NCc1nnc(SCc2ccncc2)n1-c1ccc(F)cc1 14994194 MPCCCXVPGXBTBD-UHFFFAOYSA-N 477.521 3.681 0 50 JHAA Cc1ncc2c(c1CNC(=O)c1ccccc1F)CCN(C(=O)c1cccc(Cn3cccn3)c1)C2 15003676 QTHDMXWOSAQNOJ-UHFFFAOYSA-N 483.547 3.902 0 50 JHAA 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O=C1CN(Cc2c[nH]nc2-c2ccccc2)C[C@H](OCc2ccccc2)CN1Cc1cccnc1 14542477 FWUULVKJMHBRRP-SANMLTNESA-N 467.573 3.902 0 50 JHAA COC(=O)c1c(OCCc2ccsc2)cc(=O)n2c1CCN(Cc1ccc(F)c(F)c1)CC2 14884031 LKERQHLOIIHLTK-UHFFFAOYSA-N 474.529 3.654 0 50 JHAA COc1ccc(NC(=O)Cn2c(=O)cc(C(=O)N3CCc4ccccc4C3)c3ccccc32)cc1 20249350 LJDJQMBOVLQNHQ-UHFFFAOYSA-N 467.525 3.847 0 50 JHAA COCCN(C)Cc1ccc2c(NC(=O)C3(c4ccccc4)CC3)c(C(=O)OC)sc2n1 64053295 TZXZNTYLNSQZLT-UHFFFAOYSA-N 453.564 3.831 0 50 JHAA COc1cc2c(cc1OC)[C@@H](c1ccccc1OC)N([C@H]1CC(=O)N(c3ccccc3)C1=O)CC2 239432746 WHCFINJWYBPYFD-WXVAWEFUSA-N 472.541 3.992 0 50 JHAA C[C@@]1(c2ccc(-c3nc(-c4ccc(Cn5cnc6ccccc65)cc4)no3)cc2)NC(=O)NC1=O 904476435 SRKURTDPFHHCNL-SANMLTNESA-N 464.485 3.856 0 50 JHAA O=C(Cn1nc(-c2ccccc2F)ccc1=O)NC[C@@H](CN1Cc2ccccc2C1=O)c1ccccc1 1775942448 OBQQWGHSRYSOBZ-QFIPXVFZSA-N 496.542 3.605 0 50 JHAA O=C(CN1CC[C@H](OCCCc2ccccc2)C1)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1 1875312645 HQLJVZIPUIAHOY-VWLOTQADSA-N 499.677 3.914 0 50 JHAA 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NC(=O)c1ccccc1NC(=O)CN(c1cc(Cl)cc(Cl)c1)S(=O)(=O)c1ccccc1 1161967 MHBOBWJLZLMTAP-UHFFFAOYSA-N 478.357 3.926 0 50 JHAA CCOC(=O)CSc1nc2ccc(I)cc2c(=O)n1-c1ccc(OC)cc1 1282685 MUNOJJYNAVMKPK-UHFFFAOYSA-N 496.326 3.654 0 50 JHAA COc1cccc([C@@H]2C3=C(N=c4s/c(=C5\C(=O)Nc6ccccc65)c(=O)n42)c2ccccc2CC3)c1 2411828 JEIKZJQTMDFNBW-SPICPHANSA-N 491.572 3.650 0 50 JHAA CCOC(=O)c1sc(NC(=O)[C@H](CC)Sc2nnc3c4ccccc4n(C)c3n2)nc1C 2751164 QHNLANYPGIBJTA-AWEZNQCLSA-N 470.580 3.968 0 50 JHAA CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc4ccccc34)c(=O)n2[C@@H]1c1ccccc1 8425826 XQYLJHPJADGVAV-GOOXQAOHSA-N 454.551 3.952 0 50 JHAA CN(CCc1cn[nH]c1)C(=O)c1cc(NC(=O)CC2CCCC2)cc2nc([C@@H]3CCCO3)n(C)c12 11789625 STOYKZASYHRFCJ-QFIPXVFZSA-N 478.597 3.981 0 50 JHAA COC(=O)c1cc(CNC(=O)Cc2cccc(OC)c2)cc(NC(=O)c2ccccc2OC)c1 12034603 SJNIGNFVJAWNHD-UHFFFAOYSA-N 462.502 3.602 0 50 JHAA CN(Cc1cnc2ccccn12)C(=O)C[C@]1(c2ccc(-c3ccccc3)cc2)CC(=O)N(C)C1=O 12246364 UCPICBWIUXHQGH-MUUNZHRXSA-N 466.541 3.677 0 50 JHAA CC(C)C[C@H](N[C@@H]1CCc2c(sc3ncn(Cc4cccc(C(F)(F)F)c4)c(=O)c23)C1)C(N)=O 14889234 LVFKSDMNAZKPHI-AEFFLSMTSA-N 492.567 3.872 0 50 JHAA COCc1c(C(=O)N2CCN(c3cccc(OC)c3)CC2)c(=O)cc(C)n1CCCc1ccccc1 14969657 ZENDHLAJXXZBMQ-UHFFFAOYSA-N 489.616 3.907 0 50 JHAA COc1ccc(C(=O)Nc2ccc(N3CCC(N4CCC[C@@H](c5nncn5C)C4)CC3)cc2)cc1 15069568 NHPSQSDCIYNTEF-OAQYLSRUSA-N 474.609 3.924 0 50 JHAA CCOC(=O)C1CCN(C(=O)CN(Cc2ccccc2Cl)S(=O)(=O)c2ccc(C)cc2)CC1 16266721 GYORDQWGQPWRFV-UHFFFAOYSA-N 493.025 3.641 0 50 JHAA CS(=O)(=O)N(CC(=O)Nc1ccccc1C(=O)NC1CCCCC1)c1ccc(F)c(Cl)c1 16426632 IGLGBCSMEKTGDK-UHFFFAOYSA-N 481.977 3.946 0 50 JHAA COc1cccc(CCN[C@@H]2CCc3c(sc4ncn(CCCOC(C)C)c(=O)c34)C2)c1 19742640 SXOHTJDZIGQHHV-LJQANCHMSA-N 455.624 3.971 0 50 JHAA COC(=O)c1c(OCc2ccc(F)cc2)cc(=O)n2c1CCN(Cc1cc(OC)ccc1F)CC2 20785881 AZGCTWANCNTMAY-UHFFFAOYSA-N 484.499 3.559 0 50 JHAA COc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)O[C@H]2CCC[C@H](C)C2)cc(Br)c1O 101112066 OWDKJMRPVXKRPH-SVKFGRERSA-N 453.333 3.913 0 50 JHAA 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PBWOJIWLMYBPLV-UHFFFAOYSA-N 465.460 3.834 0 50 JHAA Cc1ccccc1N1C(=O)NC(=O)[C@@](CCc2ccncc2)(Cc2ccc3c(c2)OCO3)C1=O 1129098 PJWSETBAAABRIA-AREMUKBSSA-N 457.486 3.563 0 50 JHAA CCOC(=O)c1ccccc1NC(=O)CN(c1ccc(OC)c(OC)c1)S(=O)(=O)c1ccccc1 1178964 ZYAQFUYHANNFQS-UHFFFAOYSA-N 498.557 3.715 0 50 JHAA COc1ccc(N(CC(=O)NCCCOC(C)C)S(=O)(=O)c2ccc(C)cc2)cc1Cl 2851452 HKELAGSDWJNWRY-UHFFFAOYSA-N 469.003 3.784 0 50 JHAA Cn1c(CN2C[C@@H](c3ccccc3)CC2=O)nnc1SCC(=O)Nc1ccccc1Cl 2871162 QDDLXRDNVMPXGH-INIZCTEOSA-N 455.971 3.715 0 50 JHAA COc1ccc(-c2cc(C(=O)NCC3CCCCC3)cc(-n3cnnn3)c2)c(OC)c1OC 12051269 OUWXFQXQONYRNB-UHFFFAOYSA-N 451.527 3.665 0 50 JHAA Cc1nc[nH]c1CNc1cc(C(=O)Nc2cccc(F)c2)cc(S(=O)(=O)NC(C)(C)C)c1 14533484 GEDSOVUIXHVLHS-UHFFFAOYSA-N 459.547 3.798 0 50 JHAA C[C@@H](c1ccccn1)N(C)C(=O)c1cc(NC[C@@H]2CC=CCC2)cc(S(=O)(=O)N(C)C)c1 14733236 GQBMQWKAOILULP-RBUKOAKNSA-N 456.612 3.933 0 50 JHAA Cc1cnc(SCc2cccnc2)nc1[C@@H]1CCCN(C(=O)Cn2c(=O)oc3ccccc32)C1 14981385 MPHKDRDDIFAHBJ-LJQANCHMSA-N 475.574 3.786 0 50 JHAA CCOC(=O)N1CCN(Cc2cccc(OC3CCN(C(=O)c4ccc(C)cc4)CC3)c2)CC1 15069650 BLKFRSDYSUPIKQ-UHFFFAOYSA-N 465.594 3.953 0 50 JHAA CCn1c(SCC(=O)Nc2ccccc2OC)nnc1[C@H](C)NC(=O)c1ccc(F)cc1 16474288 JAAWOFNRXIANCQ-AWEZNQCLSA-N 457.531 3.668 0 50 JHAA O=C(c1ccc(-n2cccn2)cc1)N(Cc1cccc(OCCN2CCOCC2)c1)Cc1ccccn1 19740350 VHPIMZJUUHNXRV-UHFFFAOYSA-N 497.599 3.821 0 50 JHAA O=C(O)CCC/C=C/C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1/C=C/[C@@H](O)COc1cccc(C(F)(F)F)c1 33838845 WWSWYXNVCBLWNZ-BDFMIYKPSA-N 458.473 3.560 0 50 JHAA in-vitro Cc1ccc(CN2C[C@@H](C(=O)N3CCC[C@H](c4nc(-c5cccc(F)c5)no4)C3)CC2=O)cc1 110342380 KGHCPKZWCXAQNK-SFTDATJTSA-N 462.525 3.939 0 50 JHAA COC1(OC)[C@@]2(Cl)C(Cl)=C(Cl)[C@@]1(Cl)[C@@H]1C(=O)N(Cc3ccc(F)cc3)C(=O)[C@H]12 138451927 YYBVHJZYPBKAHM-BHWMQLMCSA-N 469.123 3.588 0 50 JHAA COc1ccc(N2C(=O)[C@H]3[C@@H](C2=O)[C@H](C(=O)c2ccco2)N2C=Cc4ccccc4[C@@H]32)c(OC)c1 247828325 GQTSUOUXSOLLRI-UARRHKHWSA-N 470.481 3.695 0 50 JHAA CN1C(=O)CC[C@@H]1CNC(=O)N1CCC[C@]2(CCN(Cc3ccc(Cl)c(Cl)c3)C2)C1 1875302477 RWRZDOJBMMJFDK-VGOFRKELSA-N 453.414 3.612 0 50 JHAA C[C@@H](SCc1cn(-c2ccc(F)c(Cl)c2)nn1)c1nc(=N)[nH]c(=Nc2ccccc2)[nH]1 1875351752 HKYGRHGTSDVFRX-GFCCVEGCSA-N 456.938 3.817 0 50 JHAA O=S1(=O)CCc2ccc(S(=O)(=O)NC3(Cc4ccc(Cl)cc4Cl)CCC3)cc21 2325820253 KBQQYYCAIHBZLG-UHFFFAOYSA-N 460.404 3.767 0 50 JHAA Cc1nc2ccc(C(=O)N3CCCCN[C@H](c4ccccc4)CC(=O)NCCC3)cc2nc1C 2356163077 WLXHMMBBWGPCJL-DEOSSOPVSA-N 459.594 3.710 0 50 JHAA COC(=O)COc1ccc([C@H](NS(=O)(=O)c2ccccc2)C(Cl)(Cl)Cl)cc1C 853672 RWDCJILUODFFSB-KRWDZBQOSA-N 466.770 3.937 0 50 JHAA Cc1ccc(C)c(NS(=O)(=O)c2ccc(OCC(=O)NCc3ccc4c(c3)OCO4)cc2)c1 1049346 KDFDOYOAHHONAZ-UHFFFAOYSA-N 468.531 3.528 0 50 JHAA COC(=O)c1cc(CNC(=O)c2nc(C)c[nH]2)cc(NC(=O)C2(c3ccc(Cl)cc3)CC2)c1 12151467 ZORMFFBTEPKLLX-UHFFFAOYSA-N 466.925 3.758 0 50 JHAA COc1ccc([C@H]2CC(=O)N(CC(=O)NC[C@H]3CCCO3)c3ccccc3S2)cc1OC 13593059 BXMMGIIKMOBSIV-VGOFRKELSA-N 456.564 3.569 0 50 JHAA COCCn1c(C(=O)OC)c(NC(=O)CC(C)C)c2cc(N[C@@H](C)CCn3cccn3)cnc21 14531047 QWYBWOAKHMEKJF-KRWDZBQOSA-N 470.574 3.541 0 50 JHAA CC(C)C(=O)Nc1cc(CNCc2ccc3c(c2)OCCO3)cc(C(=O)N2CCSCC2)c1 14990799 CNAXIYLOERDGOC-UHFFFAOYSA-N 469.607 3.531 0 50 JHAA COc1ccccc1-c1ccc(C(=O)N2CCC[C@@H](O)C2)c(N2CCN(c3ccccc3F)CC2)n1 14994019 GTJJUSLKCWRWHL-HXUWFJFHSA-N 490.579 3.820 0 50 JHAA O=C(NCc1nnc(SC[C@@H]2CCCO2)n1Cc1ccccc1)c1ccccc1-n1cccn1 15002617 IVZAIFDZCSISQC-FQEVSTJZSA-N 474.590 3.713 0 50 JHAA COCCn1cnc2sc3c(c2c1=O)CC[C@@H](NCc1cccc(OC(F)(F)F)c1)C3 15068874 KXNJLGJGTUCMKX-CQSZACIVSA-N 453.486 3.650 0 50 JHAA O=C(COc1ccc(Br)cc1Cl)N1CCN(Cc2ccc3c(c2)OCO3)CC1 19841179 YXLWVYUVZCMBTI-UHFFFAOYSA-N 467.747 3.554 0 50 JHAA COc1ccccc1NS(=O)(=O)c1ccc(NS(=O)(=O)c2ccc(F)c(F)c2)cc1 20275063 MBIAAPGKRJHUOK-UHFFFAOYSA-N 454.476 3.575 0 50 JHAA CCN1C(=O)[C@]2(c3ccccc31)[C@@H]1C(=O)N(c3ccc(C)cc3Br)C(=O)[C@H]1[C@@H]1CCCN12 248111615 SQMDTXRIWXMHHW-UKDJSQQHSA-N 494.389 3.603 0 50 JHAA COc1cc(I)c(C(=O)Nc2ccc(Cn3ccnc3)cc2)cc1OC 1875256654 WYRHZIWVVUXMBQ-UHFFFAOYSA-N 463.275 3.806 0 50 JHAA NC(=O)[C@H]1CCCC[C@@H]1NC(=O)c1cc(-c2ccccc2)nc2c1cnn2Cc1ccccc1 1875318540 RGRNHVPDIDZVLR-REWPJTCUSA-N 453.546 3.921 0 50 JHAA O=C(N[C@H]1CCCc2cn(C3CCCC3)nc21)C(=O)N[C@H]1CCCc2cn(C3CCCC3)nc21 2325816866 HLUGGGFKPMDNCJ-VXKWHMMOSA-N 464.614 3.997 0 50 JHAA CC(=O)NCCc1ccc(C(=O)[C@H](C)OC(=O)c2cc(Br)c3[nH]c(C)nc3c2)cc1 2325823781 DXKXBJLATAHDGS-LBPRGKRZSA-N 472.339 3.741 0 50 JHAA COc1ccc(NC(=O)CSc2nnc(-c3cc(C)nn3C)n2-c2ccc(F)cc2)cc1OC 651353 CQXWVCROFKQWFA-UHFFFAOYSA-N 482.541 3.863 0 50 JHAA COc1ccc(CNC(=O)[C@H](C)N(c2ccc(Oc3ccccc3)cc2)S(C)(=O)=O)cc1 1138113 JSNLYVDPXFIZNZ-SFHVURJKSA-N 454.548 3.958 0 50 JHAA CSc1nnc2c(n1)O[C@H](c1ccccc1OCC(=O)O)Nc1ccc(Br)cc1-2 2978206 JXTZLNXZOZAJOI-QGZVFWFLSA-N 475.324 3.990 0 50 JHAA C[C@H](C(=O)N1CCN(c2ccccc2)CC1)N(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O 4108900 GYIFLOVZBYLJSU-OAQYLSRUSA-N 479.602 3.982 0 50 JHAA Cc1cccc(N2CCN(C(=O)[C@@H](NS(=O)(=O)c3cccs3)c3ccccc3)CC2)c1C 4787692 JYFRMVHPDHESGQ-QHCPKHFHSA-N 469.632 3.733 0 50 JHAA Cc1nc2ccccc2nc1CN1CCC([C@@]2(CCCc3ccccc3)NC(=O)NC2=O)CC1 11814495 BEYSZMWUAQMICN-HHHXNRCGSA-N 457.578 3.751 0 50 JHAA CN(Cc1ccc(F)cc1)C(=O)C[C@@]1(c2ccccc2)CC(=O)N(Cc2ccc3c(c2)OCO3)C1=O 12201265 ZPIAMQZHCPIIHA-NDEPHWFRSA-N 488.515 3.800 0 50 JHAA COCc1ccc(C(=O)N2CCC([C@H](Cc3ccccc3C)N(C)C(=O)Cn3cccn3)CC2)o1 12207844 ANNMUFVFLRLCQM-DEOSSOPVSA-N 478.593 3.553 0 50 JHAA CCn1cc(C(=O)N2CCc3c(cc(-c4ccccc4F)c(=O)n3Cc3ccncc3)C2)cn1 14745540 GVKXQNAAKITGPI-UHFFFAOYSA-N 457.509 3.513 0 50 JHAA O=C(NCCc1ccccc1F)c1cn(C[C@H]2CCCO2)cc(C(=O)NC2CCCCCCC2)c1=O 15067300 CNYBUSUEJAQDAL-JOCHJYFZSA-N 497.611 3.982 0 50 JHAA CCOc1ccccc1N(CC(=O)N1CCN(c2ccc(F)cc2)CC1)S(=O)(=O)c1ccccc1 16156427 IXZGORVBNHXMKA-UHFFFAOYSA-N 497.592 3.769 0 50 JHAA CC[C@H](C)NC(=O)c1cn(C2CCCC2)cc(C(=O)N2CCN(Cc3cccc(F)c3)CC2)c1=O 20271799 ACEJMMPJGHOFBZ-IBGZPJMESA-N 482.600 3.589 0 50 JHAA Cc1ccc(C(=O)N2CCC[C@H]3CN(C(=O)/C=C/c4cccs4)CC[C@@H]32)cc1N1CCNC1=O 43619490 HMKZEAMBLWKRBJ-XGTLJDLRSA-N 478.618 3.753 0 50 JHAA COC(=O)CN1C(=O)[C@H](Cc2n[nH]c3ccccc23)C(=O)N(c2ccccc2)c2ccccc21 44126649 XLKUADZWSAXRIZ-IBGZPJMESA-N 454.486 3.606 0 50 JHAA C#CCOC(=O)NCCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O 169722881 YSQVUCRWISQVDU-QFIPXVFZSA-N 450.491 3.508 0 50 JHAA O=C(Oc1cccc(N2C(=O)[C@@H]3CCCC[C@H]3C2=O)c1)[C@H]1CC(=O)N(c2ccc(Cl)cc2)C1 239159593 MKFQZZUNITVXOB-IWMITWMQSA-N 466.921 3.978 0 50 JHAA Cc1cc(Cl)ccc1O[C@H](C)C(=O)N1CCC(=O)N(Cc2cn3cccc(C)c3n2)CC1 299778477 QFBGGDGSJWRKPV-GOSISDBHSA-N 454.958 3.633 0 50 JHAA O=C(c1n[nH]c2c1CCC2)N1CCCC(=O)N2CCCC[C@@H]2CCc2cccc(c2)OCC1 1857697659 GXMFOWYDXCCKQO-HXUWFJFHSA-N 450.583 3.527 0 50 JHAA O=C1CCc2ccc(O)c(c2)Oc2cccc(c2)[C@@H]2CN(C(=O)CSc3ccccn3)C[C@H]2N1 1875242405 QWINHNDMLKSSSS-LEWJYISDSA-N 475.570 3.729 0 50 JHAA CCCNC(=O)CCC(=O)N[C@@H]1CN(C(=O)/C=C(\C)c2cccs2)CCc2ccccc21 2325826232 VEBBCWLRUYXPKA-XXJLXKPQSA-N 453.608 3.700 0 50 JHAA O=C(O)c1ccc(Br)c(S(=O)(=O)Nc2cccc3c2CN(c2ccccn2)C3)c1 2325841426 ULSHHESLFWKFQJ-UHFFFAOYSA-N 474.336 3.863 0 50 JHAA O=C(Nc1ccc(Cc2nnc3n2CCCCC3)cc1)[C@@H](c1ccccc1)N1CCC(O)CC1 2325853523 SGNSLQUVZBYDBH-AREMUKBSSA-N 459.594 3.732 0 50 JHAA CC(C)(C)OC(=O)[C@@H]1CSCCN1S(=O)(=O)Cc1ccc(Br)cc1Cl 2325877649 WKGSVHJDPJIQJY-AWEZNQCLSA-N 470.838 3.691 0 50 JHAA O=C1CC[C@@H](N2Cc3cc(NC(=O)N4Cc5ccccc5C[C@H]4c4ccccc4)ccc3C2=O)C(=O)N1 2325896978 LNZMFQRVXYYAAU-RPBOFIJWSA-N 494.551 3.779 0 50 JHAA CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1c(Br)ccc(OC)c1O 623448 LXILDWSNTXCRGR-UHFFFAOYSA-N 454.317 3.524 0 50 JHAA CCOC(=O)C1CCN(C(=O)c2cnn3c(C(F)F)cc(-c4ccc(OC)cc4)nc23)CC1 649112 CKLQQGAQFTWAJJ-UHFFFAOYSA-N 458.465 3.758 0 50 JHAA COC(=O)c1ccc(N2C(=O)[C@H]3C4c5ccccc5C(C(C)=O)(c5ccccc54)[C@@H]3C2=O)cc1 708032 ACAWDZHRQUIIGB-BAWWGMJKSA-N 451.478 3.613 0 50 JHAA Cc1cccc(C(=O)N[C@@H](c2nnc(SCC(=O)NCCc3ccccc3)n2C)C(C)C)c1 1124772 QRQSQFYPUAZLSS-JOCHJYFZSA-N 465.623 3.702 0 50 JHAA CCn1cc(-c2nnc(SCC(=O)Nc3ccc(Br)cc3F)n2CC)cn1 2794196 FMVISKFJIQDVLK-UHFFFAOYSA-N 453.341 3.814 0 50 JHAA CCOc1cc(C)ccc1OCc1nnc(SCC(=O)N2CCN(c3ccccc3)CC2)n1C 9261273 SRVHPWMWMSAJNJ-UHFFFAOYSA-N 481.622 3.542 0 50 JHAA O=S1(=O)CC[C@H](CNCc2cc3ccc(Cl)cc3nc2OCCOc2ccccc2)C1 12217708 NVPNVLHGWNIRRS-QGZVFWFLSA-N 460.983 3.870 0 50 JHAA O=C(NCc1nccs1)c1nn(Cc2ccccc2)c2c1CN(C(=O)[C@@H]1CC=CCC1)CC2 14532724 PHOJNOQBULKFRS-LJQANCHMSA-N 461.591 3.559 0 50 JHAA C[C@@H](Oc1cccc(Cl)c1)C(=O)NC[C@@H]1Cc2cc(-c3ccc(C(N)=O)cc3)ccc2O1 14881827 FOSZYUAVTYGUGF-QRQCRPRQSA-N 450.922 3.993 0 50 JHAA CCOc1ccccc1N(CC(=O)NCCCOC(C)C)S(=O)(=O)c1ccc(SC)cc1 16448405 TWBIQEXZBJRARA-UHFFFAOYSA-N 480.652 3.934 0 50 JHAA Cc1nc2n(CCN3CCOCC3)c3ccccc3n2c1C(=O)c1ccc(Br)s1 19805583 MHPMUJCOQYLNFD-UHFFFAOYSA-N 473.396 3.985 0 50 JHAA COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1 19892206 RLSKNEUEELKZBP-UIOOFZCWSA-N 499.567 3.906 0 50 JHAA Cc1c(NC(=O)CSc2nnc(COc3ccc(Cl)cc3)n2C)c(=O)n(-c2ccccc2)n1C 20293787 PJISCOQEUBZRFB-UHFFFAOYSA-N 498.996 3.576 0 50 JHAA Cc1ccccc1CC(=O)N1CCC2(CC1)C[C@@H]2C(=O)N1CCN(Cc2cccc(F)c2)CC1 23129312 PPCVTLMRYIPBMK-RUZDIDTESA-N 463.597 3.650 0 50 JHAA CCCCc1ccc(NC(=O)CS[C@H]2CC(=O)N(c3ccc(C(=O)OC)cc3)C2=O)cc1 95400486 WJSZWGZXUBJTOQ-FQEVSTJZSA-N 454.548 3.820 0 50 JHAA COc1cc([C@@H]2NC(=O)N[C@@](O)(C(F)(F)F)[C@H]2C(C)=O)ccc1OCc1ccc(Cl)cc1 245245202 BRNRVIBSNAYTLG-BJLQDIEVSA-N 472.847 3.738 0 50 JHAA O=C(NC1CCN(Cc2nnn3c2CO[C@H](c2ccc(F)cc2)C3)CC1)c1ccc2[nH]ccc2c1 263616172 HMKDPTBFYWTNBW-VWLOTQADSA-N 474.540 3.564 0 50 JHAA COCCCN(C[C@@H]1CCCN2CCCC[C@@H]12)C(=O)CCCc1nc(O)c2ccccc2n1 409413633 DBCIGBARQCZUPZ-REWPJTCUSA-N 454.615 3.788 0 50 JHAA biogenic COc1ccc(CN(C(=O)Cc2csc(-c3cccc(C)c3)n2)[C@H]2CCS(=O)(=O)C2)cc1 499251459 WRHBADJSDDFMKH-NRFANRHFSA-N 470.616 3.886 0 50 JHAA CN(C[C@H]1CCCN2CCCC[C@@H]12)C(=O)c1ccc(N2CCCCS2(=O)=O)cc1Cl 888090580 JUMCVYCAWQIJNB-UTKZUKDTSA-N 454.036 3.607 0 50 JHAA CN1CCC[C@@H](N(C)C(=O)c2ccc(NC(=O)c3csc(Nc4ccccn4)n3)cc2)C1 1465219576 XMAMPEYTMGYJKY-GOSISDBHSA-N 450.568 3.700 0 50 JHAA CC(C)CN(CC(C)(C)C(=O)O)C(=O)CCCCn1cc(-c2ccc(Br)cn2)nn1 1875354002 NSWKRFFZKMNESK-UHFFFAOYSA-N 480.407 3.868 0 50 JHAA COc1ccc(-c2cc(C(=O)N3CCN(c4ncccn4)CC3)c3ccccc3n2)c(OC)c1 657548 PCHVGRZGAPJACS-UHFFFAOYSA-N 455.518 3.671 0 50 JHAA COc1ccc(C(=O)OCCN(C2=NS(=O)(=O)c3ccccc32)c2cccc(C)c2)cc1 1062635 VUVPUEKIRMLKDG-UHFFFAOYSA-N 450.516 3.816 0 50 JHAA Cc1ccc(N([C@@H](C)C(=O)Nc2ccccc2C(=O)NC2CCCCC2)S(C)(=O)=O)cc1 1064028 OSLASTOSKLAHAT-SFHVURJKSA-N 457.596 3.851 0 50 JHAA CCOc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3cc(OC)ccc3OC)cc2)cc1 1141845 BBHZHXWDVGMECT-UHFFFAOYSA-N 492.575 3.704 0 50 JHAA O=C(Cc1c(CS(=O)(=O)c2ccccc2)c2ccccc2n1Cc1ccccc1)NCCCO 12376619 UUDIMSZIVOLBRR-UHFFFAOYSA-N 476.598 3.705 0 50 JHAA CN1CCC[C@H]1CCNC(=O)[C@@H]1C[C@H](COc2cccc(F)c2)CN(CCc2ccccc2)C1 14535793 DVFJAJCPWPIRPT-GSLIJJQTSA-N 467.629 3.986 0 50 JHAA O=C1c2cccc(N3CCN(Cc4ccc5c(c4)OCCO5)CC3)c2C(=O)N1Cc1ccccc1F 14989939 PSAUJPQSLOLSTN-UHFFFAOYSA-N 487.531 3.715 0 50 JHAA Cc1ccc(OCCN(C)C(=O)C[C@]2(c3cccc(F)c3)CC(=O)N(Cc3cccnc3)C2=O)cc1 15000584 YMCRIPWHNXIGMO-MUUNZHRXSA-N 489.547 3.654 0 50 JHAA Cc1ccc(C(=O)C(n2nnc3ccccc32)(n2nnc3ccccc32)n2nnc3ccccc32)cc1 15771228 MZPNKMMGNPSLME-UHFFFAOYSA-N 485.511 3.819 0 50 JHAA CCOC(=O)c1ccc(-n2nnnc2[C@H](c2ccc(Cl)cc2Cl)N2CCOCC2)cc1 19831259 WPHALTHRMHWJMY-IBGZPJMESA-N 462.337 3.567 0 50 JHAA COc1ccc(CCNC(=O)NCc2cccc(CNC(=O)NCCc3ccc(OC)cc3)c2)cc1 20248435 QBJQEOFBOVTUGX-UHFFFAOYSA-N 490.604 3.788 0 50 JHAA CCNC(=O)[C@@H]1C[C@@H](NCc2cccc(C(F)(F)F)c2)CN1Cc1cccc(OC)c1OC 32587264 MFKWONVANAWGQD-UXHICEINSA-N 465.516 3.591 0 50 JHAA O=C(Cc1ccc(F)cc1)N1CC[C@H]2[C@@H](CCCN2C(=O)[C@H]2CCCN(c3ccccn3)C2)C1 43630474 GGSZRVJUNBODQY-FIXSFTCYSA-N 464.585 3.519 0 50 JHAA Nn1c(SCC(=O)N2N=C3/C(=C\c4ccco4)CCC[C@H]3[C@@H]2c2ccco2)nnc1C1CC1 229481914 RNUAWCPAESZRIV-VPAWBIJRSA-N 464.551 3.971 0 50 JHAA COCCCN1C(=O)[C@@H]2[C@@H](C(=O)c3ccc(Cl)cc3)N3c4ccccc4C(C)=C[C@H]3[C@@H]2C1=O 245256108 NSJBUNBJUSCWAB-MLCQCVOFSA-N 464.949 3.835 0 50 JHAA O=C(C1=CCCCC1)N1CCC([C@]2(Cc3ccc(F)cc3)NC(=O)N(C[C@H]3CCCO3)C2=O)CC1 299785689 LGPPSEASOYYPQP-KCWPFWIISA-N 483.584 3.577 0 50 JHAA O=C(NCc1ccc(Cn2cnc3ccccc32)cc1)[C@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1 499466055 XJCDXXPFHJKDHD-NRFANRHFSA-N 482.540 3.525 0 50 JHAA CN(C)S(=O)(=O)c1cccnc1C(=O)Nc1nc([C@@H]2CCC[C@H](C(F)(F)F)C2)cs1 1875354404 GOEBIWHTMJMURX-NEPJUHHUSA-N 462.519 3.877 0 50 JHAA COc1ccc(OC)c(N(CC(=O)Nc2cccc(C(C)=O)c2)S(=O)(=O)c2ccccc2)c1 829262 BMTBWASCPLBECN-UHFFFAOYSA-N 468.531 3.740 0 50 JHAA COC(=O)c1ccccc1NC(=O)C1=C(C)NC(=O)N[C@@H]1c1cc(Br)ccc1OC 1126949 SFTUTUSPNPUVPG-GOSISDBHSA-N 474.311 3.511 0 50 JHAA Cc1cc(C)c(OCC(=O)Nc2ccc(S(=O)(=O)Nc3nc(C)cc(C)n3)cc2)c(C)c1 1139178 BUWQPMZQGUJZDV-UHFFFAOYSA-N 454.552 3.837 0 50 JHAA O=C(c1ccc(I)cc1)N1N=C(c2ccccc2)C[C@@]1(O)C(F)(F)F 1211892 RVELXLQHEAILOV-MRXNPFEDSA-N 460.193 3.792 0 50 JHAA COCc1ccc(C(=O)NCc2c(C)ncc3c2CCN(C(=O)c2cc(F)cc(F)c2)C3)o1 11785810 CBQNANDXKMFLIJ-UHFFFAOYSA-N 455.461 3.536 0 50 JHAA Cc1[nH]c2ccccc2c1CN1CCC([C@]2(c3ccccn3)NC(=O)N(C[C@H]3CCCO3)C2=O)CC1 11787158 KYTDGDHARSDTDL-LYZGTLIUSA-N 487.604 3.710 0 50 JHAA CCOC(=O)c1nn(CCc2ccc(OC)cc2)c2c1CN(Cc1c(C)nn(CC)c1C)CC2 14747455 JKFGDFXWFMLMKJ-UHFFFAOYSA-N 465.598 3.703 0 50 JHAA O=C(c1ccc(F)cc1)N1CCC([C@]2(c3ccccn3)NC(=O)N(CCc3cccs3)C2=O)CC1 14981085 OTRLATURPKKZNJ-AREMUKBSSA-N 492.576 3.824 0 50 JHAA Cc1nc([C@H](C)NC(=O)c2c(CCc3ccccc3)n(CCN(C)C)c(C)cc2=O)cs1 14997705 ZFNJXNBSURCXTC-SFHVURJKSA-N 452.624 3.759 0 50 JHAA O=C([C@H]1CCCN(S(=O)(=O)c2cc(Cl)ccc2Cl)C1)N1CCc2ccccc2C1 16475660 DYBRYHSTOPZCPR-KRWDZBQOSA-N 453.391 3.979 0 50 JHAA O=C(c1ccco1)N1CCN([C@H]2c3cccc4cccc(c34)[C@@H]2NS(=O)(=O)c2ccccc2)CC1 19939768 LOEFQNGYGZCMJT-UIOOFZCWSA-N 487.581 3.965 0 50 JHAA O=C(c1cccc(N2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c1)N1CCN(c2ccccc2Cl)CC1 100812318 HFXFCLGWMZUGLL-BSWISCRUSA-N 461.949 3.614 0 50 JHAA O=C(Nc1ccc(CC[C@@H](O)c2ccccc2)cc1)c1ccc(S(=O)(=O)N2CCOCC2)cc1 727762817 HRJKZSHFYLORTI-RUZDIDTESA-N 480.586 3.626 0 50 JHAA COc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3cc(C)ccc3C)cc2)cc1OC 1144216 BLJVPBFWPNHUMY-UHFFFAOYSA-N 476.576 3.922 0 50 JHAA CCOC(=O)Cc1cc(OC)c(OC)cc1Cc1cc(OC)c(OC)cc1CC(=O)OCC 8682420 KQBCDSUKDPSBTP-UHFFFAOYSA-N 460.523 3.523 0 50 JHAA Cc1ccccc1[C@H]1CC(c2cccc(NS(C)(=O)=O)c2)=NN1S(=O)(=O)c1ccccc1 9380948 KYZQDGIAGUQBSJ-HSZRJFAPSA-N 469.588 3.907 0 50 JHAA CC1(C)C[C@@H](N2C(=O)c3cccc(N4CCC[C@@H](C(=O)NCc5ccsc5)C4)c3C2=O)CCO1 11786255 COBOUUBTWQHSCV-MOPGFXCFSA-N 481.618 3.835 0 50 JHAA COc1ccccc1[C@]1(CC(=O)N2CCC[C@H]2c2nccs2)CC(=O)N(C2CCCC2)C1=O 11839183 WLRSFUBRHGHVRV-DFBJGRDBSA-N 467.591 3.845 0 50 JHAA O=C(Nc1cnn(-c2ccc(C(=O)N3CCC[C@H](OCc4ccccn4)C3)cc2)c1)c1ccoc1 11973730 NDIYPOUZRYMQPY-DEOSSOPVSA-N 471.517 3.934 0 50 JHAA COc1ccc(CCN2C(=O)N[C@](C)(C3CCN(C(=O)c4cc5ccccc5n4C)CC3)C2=O)cc1 12134976 GRJBRDDIHQYFKC-MUUNZHRXSA-N 488.588 3.592 0 50 JHAA COc1ccccc1OCC(=O)N1CCc2c(cnc(C)c2CNC(=O)/C=C/c2cccs2)C1 12510663 UGZABEOBUUBEFO-MDZDMXLPSA-N 477.586 3.753 0 50 JHAA COC[C@@H](C)Nc1cnc2c(c1)c(NC(=O)[C@@H]1CCCO1)c(C(=O)OC)n2CCc1ccccc1 14533662 WJHLWVWCVYHGMH-UTKZUKDTSA-N 480.565 3.630 0 50 JHAA COC(=O)c1c(NC(=O)c2ccc(OC)cc2)c2cc(N[C@@H](C)CC(C)(C)O)cnc2n1C 14535335 QXXOIIQUFISEPO-AWEZNQCLSA-N 454.527 3.582 0 50 JHAA Cc1nc(C)c(C(=O)N2CCc3c(cc(-c4ccncc4)c(=O)n3CCN3CCCCC3)C2)s1 14740807 DUEPFPZHOLLKHW-UHFFFAOYSA-N 477.634 3.668 0 50 JHAA CC(C)CC[C@@]1(C2CCN(C(=O)/C=C/c3ccc(Cl)cc3)CC2)NC(=O)N(CCN(C)C)C1=O 14882000 BTSUUFCWBHTAKC-ZRFNAWPJSA-N 489.060 3.880 0 50 JHAA O=C1NC(=O)[C@@](Cc2ccccc2F)(C2CCN(Cc3c[nH]nc3-c3ccc(Cl)cc3)CC2)N1 20599613 OZJXENUBENYJIJ-RUZDIDTESA-N 481.959 3.902 0 50 JHAA COCCNC(=O)[C@@H]1C[C@H](NCc2ccc3ccccc3c2)CN1Cc1cccc(Cl)c1 32511636 KOVBDOZOJWFOTP-DQEYMECFSA-N 451.998 3.989 0 50 JHAA COC(=O)c1ccc(N2C(=O)[C@H]3[C@@H](c4ccc(F)cc4)N(c4ccccc4C)O[C@H]3C2=O)cc1 229925916 MGUWGZOJWYUPJC-YTFSRNRJSA-N 460.461 3.972 0 50 JHAA O=C(c1cccs1)[C@@H]1[C@@H]2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)[C@H]2[C@@H]2c3ccccc3C=CN12 245240290 PUEBTWQVHDKFPR-LWSSLDFYSA-N 484.533 3.918 0 50 JHAA NC(=O)c1ccc(Oc2ccc(NC(=O)C(=O)N3CC=C(c4c[nH]c5ncccc45)CC3)cc2)cc1 1875255622 MEJXATFRMYTRIJ-UHFFFAOYSA-N 481.512 3.709 0 50 JHAA CCOc1nc2ccc(C(=O)NCC[C@@H]3CN(c4ncnc5n[nH]cc45)c4ccccc43)cc2[nH]1 1875288003 JMCKZHCZMNOCAR-MRXNPFEDSA-N 468.521 3.683 0 50 JHAA CCN(C(=O)Nc1ccc(C(=O)OC[C@@H]2CCCN2C(=O)OC(C)(C)C)cc1)[C@@H]1CCN(C)C1 1875326046 YPVHJPUIPXMMCI-RTWAWAEBSA-N 474.602 3.801 0 50 JHAA C[C@@H]1[C@H](c2ccccc2)CCN1C(=O)[C@H]1[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C(=O)N(Cc5ccccc5)C(=O)[C@H]43)[C@H]12 1875329452 WXAPGRVSLCSZCP-ADPMPXSOSA-N 466.581 3.870 0 50 JHAA CC(=O)N1CCCc2cc(S(=O)(=O)N(CC(=O)N3CCCCC3)c3cccc(C)c3)ccc21 2325712820 MZCNMNMWAYRFMS-UHFFFAOYSA-N 469.607 3.502 0 50 JHAA O=C(COc1ccc(Cl)cc1)NC1CCC(NC(=O)COc2ccc(Cl)cc2)CC1 671772 HJGMCDHQPXTGAV-UHFFFAOYSA-N 451.350 3.995 0 50 JHAA COc1ccc(NC(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccc(C)cc2)c(OC)c1 857020 GMUHOFNHRFFQHK-UHFFFAOYSA-N 454.548 3.842 0 50 JHAA Cc1ccc(S(=O)(=O)N2C(=O)CC[C@H]2C(=O)Nc2ccc(OCc3ccccc3)cc2)cc1 2858280 KAIPOCLWZBVIDB-QHCPKHFHSA-N 464.543 3.892 0 50 JHAA O=C(CC1CCCC1)N1CCC([C@@]2(c3cccnc3)NC(=O)N(Cc3ccsc3)C2=O)CC1 11783761 ASRKRESQYPIWGY-VWLOTQADSA-N 466.607 3.909 0 50 JHAA CCOc1ccc2nc(N3CCC(C(=O)N[C@H](C)c4nc(-c5ccccn5)no4)CC3)nc(C)c2c1 12036320 PWRIIXWAQSQJJI-QGZVFWFLSA-N 487.564 3.876 0 50 JHAA O=C(NC[C@H]1CCC2(CCN(C(=O)CCc3nc4ccccc4[nH]3)CC2)O1)c1ccccc1F 12159596 RRLMYYLVBDQPPF-GOSISDBHSA-N 464.541 3.605 0 50 JHAA C[C@@H](C(=O)N1CCC[C@@H]2CN(CCCc3ccccc3)CC[C@@H]21)c1n[nH]c(=O)c2ccccc12 12330939 DELBYMMDTWVWAX-LFAGZIFBSA-N 458.606 3.972 0 50 JHAA CCOC(=O)C1CCN(C(=O)CN(c2ccc(CC)cc2)S(=O)(=O)c2ccc(C)cc2)CC1 16161610 CZLVUKGDHBMNQN-UHFFFAOYSA-N 472.607 3.554 0 50 JHAA O=C1C[C@H](N2CCN(c3cccc(C(F)(F)F)c3)CC2)C(=O)N1c1ccc(Br)cc1 18121796 HURDNDSRKJGWTE-SFHVURJKSA-N 482.300 3.922 0 50 JHAA CCOc1ccc(/C=c2/sc3n(c2=O)[C@@H](c2cccs2)C(C(=O)OC(C)C)=C(C)N=3)cc1OC 33712563 GYUOFYJFVJDUAQ-IMEWXKHHSA-N 498.626 3.656 0 50 JHAA CCOc1ccc(C(=O)N[C@H]2CCN(c3cc(-c4ccc(OC)cc4)n[nH]3)C2)cc1OCC 169753986 SUMOSODNDRVRIU-IBGZPJMESA-N 450.539 3.891 0 50 JHAA COC(=O)[C@]1(Cc2ccccc2)N[C@H](c2ccc(Cl)cc2)[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]21 221541344 BPYZIYVNRNZOGH-CBUXHAPBSA-N 488.971 3.940 0 50 JHAA CCOc1ccccc1N1CCN(S(=O)(=O)c2cc(C)c(C)cc2Br)CC1 225540223 BGVHFRDGCLNBON-UHFFFAOYSA-N 453.402 3.976 0 50 JHAA O=C(C[C@@H]1C(=O)N[C@H]2CCCC[C@H]2N1C(=O)Nc1cccc(Cl)c1)Nc1ccc2c(c1)OCO2 230029277 FGEOCSYRRBCKGJ-IPMKNSEASA-N 484.940 3.741 0 50 JHAA O=C(Nc1ccc(Br)cc1)c1cccc(NC(=O)[C@@H]2[C@H]3C[C@@H]4OC(=O)[C@@H]2[C@H]4C3)c1 244724744 MZXNDSNXHPTWHJ-NCVQRMGESA-N 455.308 3.838 0 50 JHAA COc1ccc([C@@H](CC(=O)NC[C@@H](c2ccco2)N(C)C)c2cc3c(cc2O)OCO3)cc1 824654089 HKJGCYQOWUUCPQ-QUCCMNQESA-N 452.507 3.664 0 50 JHAA biogenic COC(=O)C[C@@H]1c2cc(OC)c(OC)cc2CCN1C(=O)/C=C/c1cc(Cl)c2c(c1)OCCO2 1875254579 VFWHKKKDOJZHDW-VZSQWMKGSA-N 487.936 3.831 0 50 JHAA O=C(Cc1ccccc1)N[C@@H](NC(=S)Nc1cccc(C(=O)O)c1)C(Cl)(Cl)Cl 939605 GUJYSZYRFYCFGK-INIZCTEOSA-N 460.770 3.726 0 50 JHAA Cc1ccccc1NC(=O)CSc1nc2ccccc2c(=O)n1CCn1cc(Cl)cn1 2733917 KXTYBMFEFKKTQM-UHFFFAOYSA-N 453.955 3.986 0 50 JHAA CCCCNS(=O)(=O)c1ccc(NC(=O)c2cccc(I)c2)cc1 2833617 ZWWXMPBCORANHL-UHFFFAOYSA-N 458.321 3.622 0 50 JHAA biogenic COC(=O)c1cccc(NC(=O)c2ccc(N(C)S(=O)(=O)c3ccc(OC)cc3)cc2)c1C 2885260 INOSJCPNZWFWEC-UHFFFAOYSA-N 468.531 3.868 0 50 JHAA COc1cccc(N(CC(=O)NCCSCc2ccccc2)S(=O)(=O)c2ccccc2)c1 2979104 NVGQZZKBGJLYBP-UHFFFAOYSA-N 470.616 3.940 0 50 JHAA Cc1cc(Cl)ccc1O[C@H](C)C(=O)N1CCC([C@@]2(Cc3ccccc3F)NC(=O)NC2=O)CC1 11787410 QSJNHDQKKGJLMQ-PUAOIOHZSA-N 487.959 3.614 0 50 JHAA O=C(NCCc1c[nH]c2ccccc12)[C@@H]1CC12CCN(C(=O)c1cccc(-n3cccn3)c1)CC2 12039929 OOPOXLDGAIHLKT-DEOSSOPVSA-N 467.573 3.955 0 50 JHAA O=C(C[C@@]1(c2ccc(-c3ccccc3)cc2)CC(=O)N(C2CC2)C1=O)N1CCN(c2ccccn2)CC1 12155764 OFVVDEFJOONBKO-PMERELPUSA-N 494.595 3.647 0 50 JHAA COc1ccc(C[C@@]2(CCC(=O)N[C@@H](CCn3ccnc3)c3ccccc3)CCC(=O)N2)cc1 12246313 UENLQARLROXBIU-RPLLCQBOSA-N 460.578 3.811 0 50 JHAA COCC[C@H]1CCCCN1C(=O)C[C@@]1(c2ccccc2)CC(=O)N(Cc2cccs2)C1=O 12279638 BZKHEWSPXYEFDV-NLFFAJNJSA-N 454.592 3.753 0 50 JHAA O=C(CN1Cc2ccccc2O[C@H](c2ccccc2)C1)N1CCN(c2ncnc3ccccc23)CC1 14965089 HIWOPBZNQDJPLN-MHZLTWQESA-N 479.584 3.914 0 50 JHAA CN1C(=O)C[C@@](CC(=O)N(CC2CC2)C[C@H]2CCCO2)(c2ccc(-c3ccccc3)cc2)C1=O 14993798 ICNBDPGZBDYJIF-UFHPHHKVSA-N 460.574 3.788 0 50 JHAA CC[C@H](NC(=O)c1cn(CCOC)cc(C(=O)N(C)Cc2ccccc2)c1=O)c1cccs1 14993823 VJHCGMSXUOIQCR-NRFANRHFSA-N 467.591 3.710 0 50 JHAA Cc1noc(C)c1S(=O)(=O)NCc1nnc(SCc2ccccc2Cl)n1CC(C)C 15000916 NTTBULSCTCXQMQ-UHFFFAOYSA-N 470.020 3.963 0 50 JHAA O=C(CN1C[C@H](c2ccccc2)CC1=O)NCCN1Cc2ccccc2O[C@H](c2ccccc2F)C1 39467252 HNFCHLYAPHJZKG-KCWPFWIISA-N 487.575 3.894 0 50 JHAA Cc1onc(-c2ccccc2Cl)c1C(=O)Oc1cc(N)n(S(=O)(=O)c2cccc(F)c2)n1 170615624 YJHHVMCENMWHEX-UHFFFAOYSA-N 476.873 3.677 0 50 JHAA O=C(CN(C(=O)c1ccc(Cl)cc1)N1C(=O)[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@@H]34)[C@H]2C1=O)c1cccs1 244719243 LZNKKONGBHNSDE-OPLYSGQSSA-N 466.946 3.695 0 50 JHAA COCCn1ccc2c(OCC(=O)N3CCN(c4cc(C)c5ccccc5n4)CC3)cccc21 263588688 XEWDBBOWGXUJRJ-UHFFFAOYSA-N 458.562 3.872 0 50 JHAA C[C@@H](c1ccccc1)N(CC1CCC1)C(=O)c1ccccc1-n1cc(CN2C[C@H](O)CCC2=O)nn1 1875343592 OEEWPTCTMBHHIX-GBXCKJPGSA-N 487.604 3.754 0 50 JHAA O=C(NC[C@H](NC(=O)[C@]1(c2ccccc2)CCOC1)c1ccccc1)c1cccc2[nH]ncc12 1875361622 XBOAAWVXYZXCLO-RPLLCQBOSA-N 454.530 3.509 0 50 JHAA CCc1cc(C(=O)N[C@H]2C[C@@](CNC(=O)c3ccnc(F)c3Cl)(c3ccccc3)C2)no1 1875383504 WVXTYRLCPDANKA-GUJKFWMDSA-N 456.905 3.685 0 50 JHAA COc1cc(C(=O)N2CCC(C(=O)Nc3ccc(Br)cc3)CC2)cc(OC)c1OC 783997 ZRNBCGJAHXZZBA-UHFFFAOYSA-N 477.355 3.966 0 50 JHAA COc1ccc(NC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccc(F)cc2)cc1OC 853189 GKKDMFDIOOZSNC-UHFFFAOYSA-N 458.511 3.985 0 50 JHAA O=C(Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)C1c2ccccc2Oc2ccccc21 917454 KWOXDJITWFXROZ-UHFFFAOYSA-N 450.516 3.584 0 50 JHAA O=C(CN(Cc1ccc(Cl)cc1Cl)S(=O)(=O)c1ccccc1)NCc1cccnc1 1145240 SKQCTXKRCZEJDI-UHFFFAOYSA-N 464.374 3.896 0 50 JHAA CCOC(=O)C1=C(C)N(C2CCCCC2)C(=O)[C@@]1(NC(=O)c1cccc(OC)c1)C(F)(F)F 2871849 QYHZAOXVDATTLG-JOCHJYFZSA-N 468.472 3.738 0 50 JHAA COC(=O)c1ccc([C@@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2CCCN(C)C)cc1 2890309 SPXMIDWMLXRFSI-HXUWFJFHSA-N 454.910 3.730 0 50 JHAA Cc1ccc(S(=O)(=O)N(CC(=O)N2CCN(c3ccccc3F)CC2)C2CCCCC2)cc1 8670919 YVYHAPQLURFVLI-UHFFFAOYSA-N 473.614 3.806 0 50 JHAA Cc1ccc2c(c1)[C@@H]1CN(C)CC[C@@H]1N2C(=O)CSc1nnnn1-c1ccc(Cl)cc1 8856789 GJNBAISSZRNGTM-ICSRJNTNSA-N 454.987 3.551 0 50 JHAA COc1ccccc1N1CCN(C(=O)CN(c2ccc(Oc3ccccc3)cc2)S(C)(=O)=O)CC1 9553568 YXZMSXMZYTZKFG-UHFFFAOYSA-N 495.601 3.602 0 50 JHAA CO[C@H]1[C@H](NC(=O)COc2ccccc2)c2ccccc2C12CCN(C(=O)CCSC)CC2 12099993 RLSMUCCNWWWTSB-RPBOFIJWSA-N 468.619 3.565 0 50 JHAA COc1cccc(-n2c(CNC(=O)CCn3ccc(C)n3)nnc2SCCc2ccccc2)c1 12167794 BZMGNWVMIVFULJ-UHFFFAOYSA-N 476.606 3.822 0 50 JHAA Cc1nc2cc(NS(C)(=O)=O)cc(C(=O)N[C@H](C)Cc3cccnc3)c2n1Cc1ccccc1 12246127 ICHKCVSOODRAAN-QGZVFWFLSA-N 477.590 3.521 0 50 JHAA CCOC(=O)N1CCC(N[C@@H]2CCc3c(sc4ncn(C5Cc6ccccc6C5)c(=O)c34)C2)CC1 12332048 HJMXORJIZVAHJW-HXUWFJFHSA-N 492.645 3.866 0 50 JHAA CC(C)Cn1nc(C(=O)NCc2cccnc2)c2c1CCN(Cc1cn(C)c3ccccc13)C2 14754702 XECUYLOSWPROHU-UHFFFAOYSA-N 456.594 3.914 0 50 JHAA Cc1cc(C(=O)N2CCC[C@H](COc3ccc(CN(C)CCc4ccccn4)cc3)C2)n(C)n1 14969605 DIDXLPZWKYQUDH-QHCPKHFHSA-N 461.610 3.729 0 50 JHAA CCS(=O)(=O)Nc1cc(C(=O)N[C@@H](C)Cc2ccccn2)c2c(c1)nc(-c1ccccc1)n2C 14997388 LMCUPDVBMYZPBY-KRWDZBQOSA-N 477.590 3.758 0 50 JHAA COc1cccc(C[C@@H](C2CCN(C(=O)c3cc4ncccn4n3)CC2)N(C)C(=O)c2ccco2)c1 15069034 CDUHZUQOVYKIJG-QHCPKHFHSA-N 487.560 3.567 0 50 JHAA COc1ccc(CNC(=O)CN(C2CCCCC2)S(=O)(=O)c2ccc(OC)c(Cl)c2)cc1 16400988 ZFQZIQUPQRJBBO-UHFFFAOYSA-N 481.014 3.997 0 50 JHAA C[C@H](Oc1ccc2c(c1)OCO2)C(=O)Nn1c(=S)[nH]c2sc(Cc3ccccc3)cc2c1=O 20312368 ZDRYHEIYUWACRL-ZDUSSCGKSA-N 481.555 3.978 0 50 JHAA CCOC(=O)N[C@@H](C(=O)c1ccc(C)cc1)N(Cc1ccc(Cl)cc1)[C@H]1CCS(=O)(=O)C1 252548788 QLCLOQAMBKPECF-RBBKRZOGSA-N 478.998 3.593 0 50 JHAA O=C(NC1CCN(Cc2nnn3c2CO[C@@H](c2ccc(F)cc2)C3)CC1)c1ccc2cc[nH]c2c1 263615391 CDGFIAKNVMJUER-RUZDIDTESA-N 474.540 3.564 0 50 JHAA O=C([C@H]1CC(=O)N(c2ccc3c(c2)CCC3)C1)N1CCC[C@H](c2nnc3ccc(C(F)(F)F)cn23)C1 914451932 IWVKXYZPIVWEIU-OALUTQOASA-N 497.521 3.996 0 50 JHAA CC(C)(C)OC(=O)N1CC([C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)C1 1772717994 CVGJPLBSALWEQV-OAQYLSRUSA-N 452.507 3.845 0 50 JHAA CCc1nnc(NS(=O)(=O)c2ccc(NC(=O)c3ccccc3Br)cc2)s1 671473 AZATYDIKQMEXLV-UHFFFAOYSA-N 467.370 3.916 0 50 JHAA COC(=O)C1=CN(Cc2ccc(OC)cc2)C=C(C(=O)OC)C1c1cc(Cl)c(O)c(OC)c1 1146851 UNXZQJZAJPRWMB-UHFFFAOYSA-N 473.909 3.776 0 50 JHAA CCCCOC(=O)C1=C(N)N2C(=O)[C@H](C)SC2=C(C(=O)OCC)[C@@H]1c1ccc(Cl)cc1 2504018 DREVKQGQUUGQSU-SWLSCSKDSA-N 464.971 3.689 0 50 JHAA O=C(CCNC(=O)OCc1ccccc1)N[C@@H](Cc1ccccc1)C(=O)OCc1ccccc1 5023255 KEQAASPVNGHDMP-DEOSSOPVSA-N 460.530 3.774 0 50 JHAA COc1ccc(OC)c(CC(=O)NCc2nc(-c3ccccc3NC(=O)[C@H]3CCCO3)oc2C)c1 11782310 HHFVHTGWTJMUNN-HSZRJFAPSA-N 479.533 3.644 0 50 JHAA O=C(CC1CCCC1)N1CCC([C@]2(c3cccnc3)NC(=O)N(Cc3ccsc3)C2=O)CC1 11783762 ASRKRESQYPIWGY-RUZDIDTESA-N 466.607 3.909 0 50 JHAA COCCN1C(=O)C[C@](CC(=O)N(C)Cc2ccccc2C(F)(F)F)(c2ccccc2F)C1=O 12002805 FKINMGFKOCSXCP-HSZRJFAPSA-N 480.458 3.536 0 50 JHAA CSCC[C@H](NC(C)=O)C(=O)NC[C@H]1Cc2cc(C)cc(-c3cc(C(C)=O)ccc3F)c2O1 12281450 SXJHKMWMJMEVSP-XXBNENTESA-N 472.582 3.681 0 50 JHAA COc1cccc(CN2C(=O)N(CCC(C)C)C3(CCN(Cc4cn(C)nc4C)CC3)C2=O)c1 14740847 CLSTXJSPUAESLA-UHFFFAOYSA-N 467.614 3.582 0 50 JHAA O=C(CC[C@]1(Cc2ccc3c(c2)OCO3)CCC(=O)N1)NCc1csc(-c2cccs2)n1 14986828 FPPZRWYGFQEVGU-HSZRJFAPSA-N 469.588 3.888 0 50 JHAA COc1ccc(CCN2C(=O)N[C@](C)(C3CCN(C(=O)CSc4ccccc4)CC3)C2=O)cc1 15001539 FIXSIWPXZPJNEA-AREMUKBSSA-N 481.618 3.579 0 50 JHAA COC(=O)[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H]1c1cnc(Br)c(NC(=O)C(C)(C)C)c1 66054187 URSKKZITIWWZMK-UONOGXRCSA-N 484.391 3.952 0 50 JHAA in-vitro O=C(N[C@@H](CN1CCCC1=O)c1cccc(C(F)(F)F)c1)c1cccc(CN2CCOCC2)c1 110672626 HIEKSENJXJABHX-QFIPXVFZSA-N 475.511 3.631 0 50 JHAA O=C(Nc1ccc(F)cc1)C1CCN(C(=O)c2ncn3c2CO[C@H](c2ccc(F)cc2)C3)CC1 169758836 CIPHRPWADBJCGI-QFIPXVFZSA-N 466.488 3.924 0 50 JHAA CC(C)[C@@H](C(=O)N[C@@H]1CC2(CCN(C)CC2)Oc2ccccc21)n1nnc(-c2ccccc2)n1 195607466 PMXJNZVBXMAYSW-GGAORHGYSA-N 460.582 3.642 0 50 JHAA Cc1ccc2nc3c(cc2c1)CC1(C(=O)N(C)C(=O)N(C)C1=O)[C@@H]1C[C@@H](Cc2ccccc2)CCN31 205992371 APDDBZFQGFATJW-YKSBVNFPSA-N 482.584 3.964 0 50 JHAA O=C(CCN1C(=O)[C@@H]2CC=CC[C@H]2C1=O)OCc1cc(F)cc2c1O[C@H](c1ccccc1)OC2 230027687 UQEXSGUKJHVOGY-IPVFLDMMSA-N 465.477 3.818 0 50 JHAA C[C@@]1(c2ccc3ccccc3c2)NC(=O)N(CC(=O)N2CCC[C@@H](c3nc4ccccc4[nH]3)C2)C1=O 1317946201 LIDFFRMAFPHPMO-NGOKVRLYSA-N 481.556 3.889 0 50 JHAA COc1cccc(CC(=O)N2CCc3ccc(NC(=O)N[C@@](C)(CO)c4cccc(O)c4)cc32)c1 2325851009 MXHMADKVWAVCAX-MHZLTWQESA-N 475.545 3.562 0 50 JHAA O=C(Nc1ccccn1)c1ccc(N2C(=O)c3ccc(C(=O)Nc4ccccn4)cc3C2=O)cc1 808584 DPTLKIQPKJBIKY-UHFFFAOYSA-N 463.453 3.782 0 50 JHAA NC(=O)c1ccccc1NC(=O)CN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccccc1 1152887 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CCn1nc(C(=O)N2CCN(c3ccccc3)CC2)c2c1CCN(C(=O)[C@H]1C[C@@H]1c1ccccc1)C2 208385583 RFXSENFZVODCKF-RPWUZVMVSA-N 483.616 3.554 0 50 JHAA O=C1[C@@H]2[C@@H]3CCCN3[C@@]3(C(=O)Nc4c(Cl)cccc43)[C@H]2C(=O)N1c1ccc2ccccc2c1 229899178 HXWFCGOGBAZVCZ-GQNXPXPTSA-N 457.917 3.924 0 50 JHAA CN1C[C@@H](S(=O)(=O)c2ccccc2)C(S(=O)(=O)c2ccccc2)=C[C@H]1c1ccccc1 252509407 YNAPHZNHYCSQSJ-LADGPHEKSA-N 453.585 3.873 0 50 JHAA CS(=O)(=O)c1ccc(-c2csc(CC(=O)N3CCC4(CC3)OCCc3ccsc34)n2)cc1 1875334244 HBMHMOHEKFJTMM-UHFFFAOYSA-N 488.656 3.908 0 50 JHAA CN(Cc1cn([C@H](Cc2ccccc2)C(N)=O)nn1)C(=O)c1cc2c(Cl)c(Cl)ccc2[nH]1 2325851156 QLZFUIRUORNXSS-LJQANCHMSA-N 471.348 3.608 0 50 JHAA CS(=O)(=O)c1ccc2nc(NC(=O)c3ccc(Cn4cc(Br)cn4)o3)sc2c1 2487651 VQVAAPMMJIWOGB-UHFFFAOYSA-N 481.353 3.552 0 50 JHAA CSc1nc(NNC(=S)NC(=O)c2ccccc2)c2c3c(sc2n1)COC(C)(C)C3 2865199 QFISNRDAOFIFCN-UHFFFAOYSA-N 459.622 3.896 0 50 JHAA COc1ccc(S(=O)(=O)N(CC(=O)NCCSC(C)(C)C)c2ccc(C)cc2)cc1 2988498 MSJHQYSSTANBDE-UHFFFAOYSA-N 450.626 3.847 0 50 JHAA O=C(Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)c1ccc(I)cc1 3105589 MQYMVRUPLPPICB-UHFFFAOYSA-N 470.332 3.718 0 50 JHAA CCn1c(CC(=O)Nc2ccccc2Cl)nnc1SCC(=O)N1CCN(c2ccccc2)CC1 9264486 WXYJSGMXEVNSNB-UHFFFAOYSA-N 499.040 3.574 0 50 JHAA CN(C)S(=O)(=O)Nc1ccc(N2CCC(NCc3csc(-c4cccs4)n3)CC2)cc1 11997552 WYXNIMVRSFFBGY-UHFFFAOYSA-N 477.681 3.849 0 50 JHAA COc1ccc(C[C@]2(CCC(=O)N(C)Cc3nc4cc(C)c(C)cc4[nH]3)CCC(=O)N2)c(F)c1 12052213 MUILNNTWVJACAJ-AREMUKBSSA-N 466.557 3.958 0 50 JHAA O=C1N(Cc2cccnc2)C(=O)C2(CCN(Cc3ccc4c(c3)OCO4)CC2)N1CCc1ccccc1 14745052 SRJWQAOOSUTLAE-UHFFFAOYSA-N 498.583 3.852 0 50 JHAA CCN1C(=O)N(C2Cc3ccccc3C2)C(=O)C12CCN(Cc1cnn(-c3ccc(F)cc3)c1)CC2 14749890 NYPJZGZEAGJJFF-UHFFFAOYSA-N 487.579 3.798 0 50 JHAA CS(=O)(=O)N(CC(=O)N1CCC(Cc2ccccc2)CC1)c1cccc(C(F)(F)F)c1 15822628 XMVOWDYMPXJEIB-UHFFFAOYSA-N 454.514 3.953 0 50 JHAA CCOc1ccc2oc(=O)cc(Cn3c(=O)c4c(C)cc(C)nc4n(-c4ccccc4)c3=O)c2c1 20177620 OMDOXWLTSDNESV-UHFFFAOYSA-N 469.497 3.718 0 50 JHAA CC(=O)c1cccc(NC(=S)N2CCN(CCN3C(=O)c4cccc5cccc(c45)C3=O)CC2)c1 20351569 GSHLDIKASFIRQT-UHFFFAOYSA-N 486.597 3.653 0 50 JHAA COc1cccc(CN2CCC(C(=O)N3CCN(c4cccc(C)c4C)CC3)CC2)c1OC 22241843 YUUWRHBTRPZHOR-UHFFFAOYSA-N 451.611 3.881 0 50 JHAA CC1(C)O[C@@H]2[C@@H](OCc3ccccc3)O[C@H](/C(O)=C(/[N+]#N)S(=O)(=O)c3ccccc3)[C@@H]2O1 137948842 WNFRNJXAZOPOJP-IHGNKLQFSA-O 459.500 3.502 0 50 JHAA CC(=O)[C@H]1[C@H]2c3ccccc3O[C@@]1(C)N=c1s/c(=C/c3ccc(OCc4ccccc4)cc3)c(=O)n12 226374942 FFSALBXSOSQVEY-VZXGCHDQSA-N 496.588 3.854 0 50 JHAA CCn1cc(C(=O)N2CCCC3=C[C@H]4C[C@@H](CN5CCCC[C@@H]45)[C@H]32)c(=O)c2cc3c(cc21)OCO3 230278591 HJDYTPQRSBDNJD-KNQURDJFSA-N 475.589 3.785 0 50 JHAA biogenic Cc1cccc(N2C[C@H](C(=O)Oc3cccc(N4C(=O)[C@@H]5CC=C[C@H](C)[C@H]5C4=O)c3)CC2=O)c1 239038571 DLUITBVSGBNKDB-SRWPTAKMSA-N 458.514 3.655 0 50 JHAA CCOC(=O)C1=C(C)C2[C@@H]3C(=O)N(c4ccc(OCC)cc4)C(=O)[C@@H]3C1(C)[C@H]1C(=O)N(c3ccc(OCC)cc3)C(=O)[C@@H]21 239159546 MHVMSWYLOIBQDP-UHASWMHNSA-N 586.641 3.925 0 50 JHAA CC1=NN(c2ccc(Cl)cc2)C(=O)[C@@]12Cc1ccccc1N1CCN(c3ncccn3)C[C@H]12 248012110 JHHAKHRCRNBHDP-DHLKQENFSA-N 458.953 3.790 0 50 JHAA Cc1ccc(N2C(=O)[C@@H]3[C@@H]4CCCN4[C@@]4(C(=O)Nc5c4ccc(C)c5C)[C@H]3C2=O)c(Br)c1 248333369 JYFFTTFOFVNVQH-TXNPELCJSA-N 494.389 3.806 0 50 JHAA Cc1ccc(CCNC(=O)C2CCN(C(=O)c3ncn4c3CO[C@@H](c3ccc(F)cc3)C4)CC2)cc1 263617654 OWLBIRYFZPYSFH-RUZDIDTESA-N 490.579 3.813 0 50 JHAA CCOC(=O)Nc1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccc(F)c(F)c3)CC2)cc1 916068510 RNUUMZSOKMYFJJ-UHFFFAOYSA-N 467.494 3.573 0 50 JHAA Cc1sc(Br)nc1C(=O)N1CCc2cc(S(=O)(=O)N3CCCCC3)ccc21 1875312618 GTGCDTHSUDQDML-UHFFFAOYSA-N 470.414 3.592 0 50 JHAA O=C(c1cccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c1)N1CCN(c2ccc(F)cc2)CC1 3880527 MGXNYBVKEOWFQD-UHFFFAOYSA-N 490.554 3.890 0 50 JHAA COc1cc(CN2CCC[C@@H](CCC(=O)N3CCN(Cc4ccccc4)CC3)C2)ccc1O 11874504 PTQDKTPHNVAYPX-QHCPKHFHSA-N 451.611 3.737 0 50 JHAA CN(Cc1ccc2nccnc2c1)C(=O)C[C@@]1(c2ccc(-c3ccccc3)cc2)CC(=O)N(C)C1=O 12333903 OVXMTHQRUBFKEP-LJAQVGFWSA-N 478.552 3.972 0 50 JHAA COc1ccc(C(=O)N/C(=C/c2ccc(Br)cc2)C(=O)N[C@@H](CC(C)C)C(=O)O)cc1 12382130 YBNAHRUZFYNKOQ-ACSPXDACSA-N 489.366 3.844 0 50 JHAA CCCOc1ccc(NC(=O)C[C@@H]2C(=O)N(c3ccccc3)C(=S)N2Cc2cnn(C)c2)cc1 13958034 JEJUFYNIMLGQAV-JOCHJYFZSA-N 477.590 3.740 0 50 JHAA COC(=O)c1c(NC(=O)Cc2ccccc2)c2cc(N[C@@H](C)CCO)cnc2n1CC(C)C 14542151 HIQWAAQVBFZDES-KRWDZBQOSA-N 452.555 3.843 0 50 JHAA CC(C)C1=NO[C@H](C(=O)N2CCc3c(cc(Cc4ccccc4F)c(=O)n3Cc3cccnc3)C2)C1 14733680 CIWFSRAGPZNUAY-SANMLTNESA-N 488.563 3.707 0 50 JHAA COc1ccc(OC)c(-c2cc(Cl)c3c(c2)C[C@H](CNC(=O)[C@H](CC(C)C)NC(C)=O)O3)c1 14986620 HWAVOGGVWPXEGF-KNQAVFIVSA-N 474.985 3.995 0 50 JHAA CC(=O)Nc1ccc(CN2CCC([C@]3(C)NC(=O)N(Cc4ccc(F)cc4)C3=O)CC2)s1 14991154 XALGUILMMFUUAX-QHCPKHFHSA-N 458.559 3.568 0 50 JHAA COc1ccc(CCn2cc(C(=O)NCc3ccc(C)o3)c(=O)c(C(=O)N3CCCC[C@H]3C)c2)cc1 15070740 AGPSEDWRFBPPOK-LJQANCHMSA-N 491.588 3.946 0 50 JHAA COc1ccc(OC)c(CCNC(=O)CC2(CC3=NS(=O)(=O)c4ccccc4N3)CCCC2)c1 15941300 JBBHEXZHICBJNV-UHFFFAOYSA-N 485.606 3.916 0 50 JHAA O[C@H](COc1c(F)cc(Br)cc1F)CN1CCN(c2cccc(Cl)c2)CC1 20109680 HKTSMXZCGDFBOM-INIZCTEOSA-N 461.734 3.943 0 50 JHAA O=C(Cn1ccnc1)N1CCC[C@@H](COc2cccc(CN3CCN(c4ccccc4F)CC3)c2)C1 20534183 TWTYREKOUZISCS-XMMPIXPASA-N 491.611 3.662 0 50 JHAA CC1(C)O[C@H]2CC(=O)OC[C@@]23[C@H]1CC(=O)[C@@]1(C)C2=CC(=O)O[C@@H](c4ccoc4)[C@]2(C)CC[C@@H]13 36375327 QUTATOGBENCRSS-JWLOEITESA-N 454.519 3.926 0 50 JHAA O=C(c1ccccc1-n1cncn1)N1CCCC(=O)N2CCCC[C@@H]2CCc2cccc(c2)OCC1 1857704942 MCFIRYWPNZKZOD-HSZRJFAPSA-N 487.604 3.896 0 50 JHAA CC(C)(C)OC(=O)N[C@@H]1CCc2ncc(NC(=O)N[C@H](CO)c3ccc(Cl)cc3)cc2C1 1875327178 SWLWGHGPVXIOCV-YLJYHZDGSA-N 460.962 3.972 0 50 JHAA O=C(c1ccc2c(=O)n3c(nc2c1)CCCCCC3)N1CCC(CN2C(=O)c3ccccc3C2=O)CC1 2325709328 OKUSZOJWXRJQCA-UHFFFAOYSA-N 498.583 3.661 0 50 JHAA COc1ccc(C(=O)NC(=S)Nc2ccc(I)cc2C)cc1OC 1145770 IQUNOJWTOXCCOL-UHFFFAOYSA-N 456.305 3.744 0 50 JHAA CC(=O)Nc1cccc(N(S(=O)(=O)c2ccc(F)cc2)S(=O)(=O)c2ccc(F)cc2)c1 1217500 DPJXLTMUYJWZQS-UHFFFAOYSA-N 466.487 3.507 0 50 JHAA COc1ccc([C@@H]2C[C@H](C(F)(F)F)n3ncc(C(=O)NCc4c(C)nn(C)c4C)c3N2)cc1OC 2755697 SINHAJZXCOMROU-FXAWDEMLSA-N 492.502 3.841 0 50 JHAA CCCCCNC(=O)CN(Cc1ccccc1)S(=O)(=O)c1ccc(Br)cc1 2851069 KQRNNKCOEXTDMR-UHFFFAOYSA-N 453.402 3.946 0 50 JHAA C[C@]1(C2CCN(C(=O)Cc3ccc(Cl)cc3)CC2)NC(=O)N(C2Cc3ccccc3C2)C1=O 11880852 DOXJJFWKIVWFCJ-AREMUKBSSA-N 465.981 3.599 0 50 JHAA CSc1ccc2cc(CN(C)Cc3nnc(C)o3)c(=O)n(C[C@H]3COc4ccccc4O3)c2c1 11963172 LOMMNFMKJIJTKY-IBGZPJMESA-N 478.574 3.887 0 50 JHAA COCCCN1C(=O)C[C@@](CC(=O)N2CCCC[C@@H]2c2ccccn2)(c2ccccc2Cl)C1=O 11963721 YAGIMZQSUZMQSH-GJZUVCINSA-N 483.996 3.912 0 50 JHAA CCOC(=O)N1CCN([C@H]2CCc3c(sc4ncn(CC5CCCCC5)c(=O)c34)C2)CC1 14987881 HNCPKEZPYGWFEY-SFHVURJKSA-N 458.628 3.670 0 50 JHAA COCCN1C(=O)N[C@](Cc2cccc(OC)c2)(C2CCN(Cc3cccc(Cl)c3)CC2)C1=O 14992308 QNLVCZVGJMITJY-AREMUKBSSA-N 486.012 3.740 0 50 JHAA COC(=O)c1sc2nc(CN(C)CCc3cnn(C)c3)ccc2c1NC(=O)Cc1ccc(F)cc1 20600054 NBGFLQSFSFMOKH-UHFFFAOYSA-N 495.580 3.811 0 50 JHAA CCOC(=O)c1cnn(-c2ccc(C(=O)Nc3ccn(Cc4ccncc4)n3)cc2)c1C(F)(F)F 109751705 QREYDDPYOHMOBV-UHFFFAOYSA-N 484.438 3.960 0 50 JHAA O=C1[C@@H]2[C@@H](C(=O)N1c1ccccc1Cl)[C@@H]1[C@@H]2[C@@H]2C=C[C@H]1[C@@H]1C(=O)N(c3ccccc3Cl)C(=O)[C@H]21 245255257 GORGHKFVBCVKNQ-UGJBTIQHSA-N 493.346 3.967 0 50 JHAA CCOC(=O)C1=C(NC(=O)CSc2nnc3c4ccccc4n(CC)c3n2)S[C@@H]2CCC[C@H]12 334161222 WRZITEMEDFQPET-GOEBONIOSA-N 483.619 3.898 0 50 JHAA O=C1C[C@@H](C(=O)N2CCCC[C@@H]2c2cccnc2)CN1c1n[nH]c2cc(Br)ccc12 409415237 XVHGAGCJMSGION-DNVCBOLYSA-N 468.355 3.827 0 50 JHAA CSc1nnnn1-c1cccc(NC(=O)c2cccc(NC(=O)[C@H]3Cc4ccccc4O3)c2)c1 410264531 HFBMFXLTXMMKIG-OAQYLSRUSA-N 472.530 3.579 0 50 JHAA O=C(Cn1ncc2ccccc21)N1CCCOc2cccc(c2)CC[C@@H]2CCCCN2C(=O)C1 1857697457 VSPMZYXMRXHRNF-QHCPKHFHSA-N 460.578 3.661 0 50 JHAA O=C(CN1CCN(C(=O)N[C@@H](Cc2ccc(Cl)cc2)c2ccccn2)CC1)N1CCCCCC1 1875326010 KTLAQCBKOGMNIL-DEOSSOPVSA-N 484.044 3.749 0 50 JHAA O=C(NCC[C@H]1CN(c2ncnc3n[nH]cc23)c2ccccc21)Nc1cccc(N2CCC2=O)c1 1875368995 LQQSRBDCQXIRMP-INIZCTEOSA-N 468.521 3.537 0 50 JHAA O=C(CNS(=O)(=O)c1cc(Cl)ccc1Cl)Nc1ccc(Br)cc1F 1131655 JHPPUSPARHAIDR-UHFFFAOYSA-N 456.120 3.812 0 50 JHAA Cc1ccc(N([C@@H](C)C(=O)Nc2ccc(I)cc2C)S(C)(=O)=O)cc1 2884159 HNWHEXNTLHHCJJ-AWEZNQCLSA-N 472.348 3.701 0 50 JHAA CCOc1ccc(N(CC(=O)NC(C)C)S(=O)(=O)c2ccc(Br)cc2)cc1 2904960 RVIKUHGMXSHQEN-UHFFFAOYSA-N 455.374 3.568 0 50 JHAA CCN(CC)C(=O)CN1C(=O)[C@]2(Nc3ccccc3C(=O)N2c2ccccc2)c2ccccc21 2997540 CKZUFJJUBPNUTL-MHZLTWQESA-N 454.530 3.827 0 50 JHAA CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccccc3Cl)c(=O)n2[C@@H]1c1ccccc1F 4508999 SBJUEEXPJDEMMO-VOMPUTFMSA-N 456.926 3.591 0 50 JHAA COc1ccc(N(CC(=O)N2CCN(c3ccccc3)CC2)S(=O)(=O)c2ccc(C)cc2)cc1 8857540 LBRKUPARIWAUTN-UHFFFAOYSA-N 479.602 3.548 0 50 JHAA COCC(=O)Nc1cc(C(=O)N2CCn3cccc3[C@@H]2C)c2c(c1)ncn2CCc1ccccc1 11790417 CLQGGVQEPBQXNA-IBGZPJMESA-N 471.561 3.882 0 50 JHAA COC(=O)c1c(OCCCc2ccccc2)cc(=O)n2c1CCN(C(=O)C1C(C)(C)C1(C)C)CC2 11997489 BCDRGPUHRVABSM-UHFFFAOYSA-N 480.605 3.713 0 50 JHAA Cn1cc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3ccccc3Sc3ccccc3)C2)cn1 13959975 FKAQXXQIUHVPJK-QGZVFWFLSA-N 456.593 3.611 0 50 JHAA CCn1c(C(=O)OC)c(NC(=O)[C@@H]2CCOC2)c2cc(N[C@@H](C)Cc3ccccc3OC)cnc21 14740843 WZKVNEAFRJPKPR-FUHWJXTLSA-N 480.565 3.870 0 50 JHAA CCN(CC)[C@H]1CCN(C(=O)c2cnn(-c3nccc(-c4cc(OC)ccc4OC)n3)c2C2CC2)C1 15006135 IWBAWPAAYHPJAV-IBGZPJMESA-N 490.608 3.780 0 50 JHAA CCOC(=O)c1cnn(-c2cc(=O)n(C)c3ccccc23)c1CN[C@@H](C)c1nc2ccccc2[nH]1 20255259 JQVHAEPMTZDDQL-INIZCTEOSA-N 470.533 3.628 0 50 JHAA CN1CCN(Cc2cc(-c3ccc(F)cc3)ccc2OCC(=O)N[C@H]2CCOC(C)(C)C2)CC1 20912553 FFDMZOWCGNYLDB-DEOSSOPVSA-N 469.601 3.693 0 50 JHAA COc1ccccc1Oc1ccc(NC(=O)[C@H](C)N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@H]45)[C@H]3C2=O)cc1 239038869 FCIJWTDTDAOLCX-NRPVSAOASA-N 458.514 3.868 0 50 JHAA COc1ccc([C@](C)(O)[C@H]2CCCN2C(=O)Nc2ccc(NC(=O)[C@H]3CCCO3)cc2)cc1 1875311094 MMRBNIUOHBBMAU-RQTOMXEWSA-N 453.539 3.717 0 50 JHAA COc1nc(C)ccc1C(=O)NC[C@]1(c2ccccc2)C[C@@H](NC(=O)c2cc(C)ncc2C)C1 1875327294 UGVUCHWBWOBAGC-ZSQTZEJBSA-N 458.562 3.671 0 50 JHAA C[C@@]1(CNc2c(Cl)cccc2S(=O)(=O)NC[C@H]2CCCc3ccccc32)CCNC1=O 1875343341 YBJZIIXIPBPHQT-HXOBKFHXSA-N 462.015 3.677 0 50 JHAA CCOc1ccc(-c2cn(C3CN(C(=O)NCc4nnc(-c5ccccc5)s4)C3)nn2)cc1 1875353295 OCGVSJFNWWPCGK-UHFFFAOYSA-N 461.551 3.629 0 50 JHAA Cc1cc(-c2cn(-c3ccsc3C(=O)O)nn2)cnc1C(=O)N[C@@H](C)c1ncc(F)cc1F 1875355357 HQYADEHSITVVCV-NSHDSACASA-N 470.461 3.562 0 50 JHAA Cc1cc(Cl)c(Cl)cc1C(=O)N[C@@H]1CC12CCN(C(=O)c1ccc3c(c1)CNC3=O)CC2 2325901631 OMWOSAIPLURYNW-HXUWFJFHSA-N 472.372 3.970 0 50 JHAA COc1ccc(CCNC(=O)CN(c2ccc(OC)c(OC)c2)S(=O)(=O)c2ccc(C)cc2)cc1 9057543 HXHFRSMCNAPBOQ-UHFFFAOYSA-N 498.601 3.575 0 50 JHAA Cc1cc(C)c(S(=O)(=O)N(CCc2ccccc2)CC(=O)NCc2ccncc2)c(C)c1 9127122 DGIOUVAGUXZMGO-UHFFFAOYSA-N 451.592 3.557 0 50 JHAA CCC[C@@]1(C2CCN(C(=O)c3cn4ccsc4n3)CC2)NC(=O)N(CCc2cccs2)C1=O 11784528 MMYRJJRJCPXRBW-QHCPKHFHSA-N 485.635 3.643 0 50 JHAA COc1ccc(-c2cc(F)cc3c2O[C@@H](CNC(=O)c2cccc(-n4nc(C)cc4C)c2)C3)nn1 11788370 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482.621 3.850 0 50 JHAA O=C1CC[C@@](CCC(=O)N2CCC[C@H](C(=O)c3cccnc3)C2)(Cc2ccc(Cl)cc2)N1 12201945 SYZQIDLEMRNDIS-NBGIEHNGSA-N 453.970 3.828 0 50 JHAA O=C(CSc1cccc2cccnc12)NCCNC(=O)CSc1cccc2cccnc12 12375247 FUKNGMXWRDAIHE-UHFFFAOYSA-N 462.600 3.900 0 50 JHAA O=C(c1ccn(COc2ccc(Cl)cc2Br)n1)N1N=C(C(F)F)C[C@]1(O)C(F)F 13960084 IJPAYJSEGMPSFO-INIZCTEOSA-N 499.646 3.756 0 50 JHAA CCn1nc(C)cc1C(=O)N1CCc2c(cc(-c3ccccc3F)c(=O)n2Cc2ccncc2)C1 14541623 GSISHRNXXLTFRW-UHFFFAOYSA-N 471.536 3.821 0 50 JHAA CN(Cc1cccs1)C(=O)C[C@@]1(c2cccc(C(F)(F)F)c2)CC(=O)N(C2CC2)C1=O 14885041 MRKIOZLJWAEZRG-NRFANRHFSA-N 450.482 3.975 0 50 JHAA O=C(CN(Cc1ccccc1)S(=O)(=O)c1ccc(Cl)cc1)N1CCN(c2ccccc2)CC1 15345734 LMMAGNNBDGLWIE-UHFFFAOYSA-N 484.021 3.880 0 50 JHAA COc1ccc(C)cc1S(=O)(=O)N(CC(=O)NCc1ccccn1)c1ccc(C)c(C)c1 16448728 PUUJWDVWQYDMQE-UHFFFAOYSA-N 453.564 3.527 0 50 JHAA COc1ccc(S(=O)(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)c(OC)c1 20247603 IEQJHPFXKHWQSK-UHFFFAOYSA-N 452.576 3.800 0 50 JHAA COc1cccc(CNC(=O)C2CCN(C(=O)c3ncn4c3CO[C@H](c3ccc(C)cc3)C4)CC2)c1 169758916 KYANHAPCZSESLF-VWLOTQADSA-N 488.588 3.640 0 50 JHAA O=C(CCN1C(=O)[C@@H]2CCCC[C@H]2C1=O)N1CCC[C@@H](c2nc(-c3ccc(Cl)cc3)no2)C1 229786554 WIOYWVNZDWWXOX-BHIYHBOVSA-N 470.957 3.661 0 50 JHAA CCOC(=O)[C@@H]1CC[C@@H]2[C@H]3CC[C@@]4(O)C[C@H](OC(C)=O)CC[C@]4(COC(C)=O)[C@@H]3CC[C@]12C 253596643 ULFFFHDXZQRTMT-QJWZEQOTSA-N 464.599 3.798 0 50 JHAA CC(C)c1cc(C(=O)N2CCC3(CC2)C[C@@H]3C(=O)NCC2(c3ccccc3)CCOCC2)[nH]n1 299799949 XWLYIRAMZZGFII-OAQYLSRUSA-N 464.610 3.640 0 50 JHAA COc1cc(C[C@H](NC(=O)OC(C)(C)C)C(=O)NC[C@H](O)c2ccccc2C(F)(F)F)ccc1O 1875308838 AFMXJDTVADKJHR-HKUYNNGSSA-N 498.498 3.705 0 50 JHAA Cn1ccnc1COc1ccc(C(=O)NCc2cccc(NC(=O)NCc3ccncc3)c2)cc1 2325704978 FUDZKGKHFJBJCX-UHFFFAOYSA-N 470.533 3.646 0 50 JHAA Cc1nc(NC(=O)Cc2csc(S[C@@H](C)C(N)=O)n2)sc1Cc1c(F)cccc1F 2325852812 UOGDTWLRKUNPDE-JTQLQIEISA-N 468.576 3.924 0 50 JHAA COc1cccc([C@@H]2NC(=S)NC(C)=C2C(=O)Nc2ccc(Br)cc2)c1OC 867225 AJGPCPWRJBDCRQ-KRWDZBQOSA-N 462.369 3.898 0 50 JHAA Cc1ccc(N([C@H](C)C(=O)Nc2ccccc2C(=O)NC2CCCCC2)S(C)(=O)=O)cc1 1064031 OSLASTOSKLAHAT-GOSISDBHSA-N 457.596 3.851 0 50 JHAA COC(=O)C1=CN(c2ccc(Br)cc2)C=C(C(=O)OC)C1c1ccc2c(c1)OCO2 1066001 ABZLHPWHARERLN-UHFFFAOYSA-N 472.291 3.895 0 50 JHAA COc1ccc(C(=O)Oc2ccc(C(=S)N3CCOCC3)cc2Br)cc1OC 1162961 HXJYUZIFHJPRAL-UHFFFAOYSA-N 466.353 3.693 0 50 JHAA Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(C(N)=O)cc2)c2cc(C)cc(C)c2)cc1 1171203 XQUJDTDNNHHRQR-UHFFFAOYSA-N 451.548 3.545 0 50 JHAA CC[C@@H](C)[C@@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)OCC(=O)c1ccc(Br)cc1 3465211 GXSSOZLFLKQNMP-FOIQADDNSA-N 482.396 3.877 0 50 JHAA O=C(CN(Cc1ccccc1)S(=O)(=O)c1cc(Cl)ccc1Cl)NCc1ccncc1 6163618 ZEKZOGNBATWNIV-UHFFFAOYSA-N 464.374 3.896 0 50 JHAA Cc1nc(C)c(C(=O)N2CCC([C@]3(Cc4ccc(F)cc4)NC(=O)N(CC4CC4)C3=O)CC2)s1 12040778 HGIDTPGMEPOVIU-VWLOTQADSA-N 484.597 3.695 0 50 JHAA COCCN1C(=O)N(Cc2cccc(OC)c2)C(=O)C12CCN(CC1=CC[C@H]3C[C@@H]1C3(C)C)CC2 14541034 ZEDIMZYDOWZCKB-UPVQGACJSA-N 481.637 3.933 0 50 JHAA O=C(Cc1ccsc1)N1CCC([C@@]2(c3cccnc3)NC(=O)N(Cc3ccc(F)cc3)C2=O)CC1 14880883 LGDAQMBYBAZYEQ-SANMLTNESA-N 492.576 3.711 0 50 JHAA COc1ccc(/C=c2/sc3n(c2=O)[C@@H](c2cccs2)C(C(=O)OCC(C)C)=C(C)N=3)c(OC)c1 16700444 WFHXIKURGGMTFB-WYWXSHKMSA-N 498.626 3.513 0 50 JHAA CCc1ccc(CN2CCc3c(C(=O)N4CCc5ccccc5C4)c(OC)cc(=O)n3CC2)cc1 19836305 RKSHKVLSZCSRJT-UHFFFAOYSA-N 471.601 3.676 0 50 JHAA COc1cccc(-c2cc3c(n(Cc4ccccn4)c2=O)CCN(Cc2ccc(CO)o2)C3)c1 20453422 HCKOYWTWGAZJNR-UHFFFAOYSA-N 457.530 3.611 0 50 JHAA CC(C)[C@@H](NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)NC[C@@H](O)COc1cccc(C(F)(F)F)c1 115875022 QWKYYBROYRZQGE-QATQJLEMSA-N 496.570 3.919 0 50 JHAA CC(C)NC(=O)c1cn([C@H]2CC[C@@H](NS(=O)(=O)c3ccc(-c4ccccc4)cc3)CC2)nn1 247986063 IVLMAWUQUDHOGI-OYRHEFFESA-N 467.595 3.546 0 50 JHAA CC(=O)N1CCN(C(=O)c2cc(NC(=O)c3ccccc3)cc3ncn(C4CCCC4)c23)CC1 299761695 XKZGWLAERDBLLB-UHFFFAOYSA-N 459.550 3.708 0 50 JHAA Cc1ccc([C@H](OC[C@H](O)CN(C)[C@@H](C)c2ccc(S(N)(=O)=O)cc2)c2ccccc2)cc1 680870073 RSZHFVCZFNRGNA-HQCZVFHSSA-N 468.619 3.802 0 50 JHAA O=C1CCCN(S(=O)(=O)CC2CCCC2)CCOc2cccc(c2)CC[C@@H]2CCCCN12 1857704325 NXJREFQWLHFZGS-QHCPKHFHSA-N 462.656 3.995 0 50 JHAA C[C@H]1CCc2c(sc3nc(SCC(=O)N4CCOCC4)n(Cc4ccccc4)c(=O)c23)C1 944687 JMZXIKBHSBHXIP-INIZCTEOSA-N 469.632 3.582 0 50 JHAA CCOc1ccc(-n2c(SCC(=O)Nc3ccc(C(N)=O)cc3)nc3ccccc3c2=O)cc1 2351667 FYNWOYRXYHJBEG-UHFFFAOYSA-N 474.542 3.614 0 50 JHAA Cc1cccc(C)c1NC(=O)[C@H](c1ccccc1)N(C)C(=O)CN1C(=O)c2ccccc2C1=O 2461341 IGLOVUFDHADNAO-DEOSSOPVSA-N 455.514 3.738 0 50 JHAA CC[C@H]1CCCCN1S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2C(=O)NC)CCC3)cc1 8600200 DYRUVBIXJCLTHW-INIZCTEOSA-N 475.636 3.802 0 50 JHAA CCOC(=O)COc1c(Cl)cc(/C=C2/NC(=O)N(Cc3ccc(F)cc3)C2=O)cc1OCC 9260536 CXYUDENYFZBNOB-VCHYOVAHSA-N 476.888 3.913 0 50 JHAA Cc1nonc1CNC(=O)[C@H]1CCCN(c2cccc3c2C(=O)N(C2CCCCCCC2)C3=O)C1 11784262 WNXNXBRXKCFATJ-SFHVURJKSA-N 479.581 3.620 0 50 JHAA Cc1ccccc1[C@@]1(CC(=O)N2CCC([C@@H](O)c3ccccc3)CC2)CC(=O)N(C2CC2)C1=O 11881903 FQQWJYAIKJLIDG-XTEPFMGCSA-N 460.574 3.516 0 50 JHAA CO[C@H]1[C@H](NC(=O)c2ccsc2)c2ccccc2C12CCN(Cc1cnn(C)c1C)CC2 11964208 HZHAHVHTBGPAMC-PKTZIBPZSA-N 450.608 3.824 0 50 JHAA COc1ccc(OC)c(CN2CCC3(CC2)c2ccccc2[C@@H](NC(=O)CSC)[C@@H]3OC)c1 12041999 YKNYSSIFIWLFIL-RPBOFIJWSA-N 470.635 3.787 0 50 JHAA Cc1ncc2c(c1CNS(=O)(=O)c1cccs1)CCN(C(=O)/C=C/c1ccccc1F)C2 12181787 IRLXBZXQKBHTFQ-CMDGGOBGSA-N 471.579 3.667 0 50 JHAA COCCCN1C(=O)N(Cc2ccc(OC)cc2)C(=O)C12CCN([C@@H]1CCc3ccccc3C1)CC2 14752436 XFVMGKJMNJMJGB-RUZDIDTESA-N 491.632 3.888 0 50 JHAA COc1cccc(C[C@@]2(C3CCN(Cc4nccs4)CC3)NC(=O)N(C3CCCC3)C2=O)c1 14882058 UEFDECJQVVRVLZ-VWLOTQADSA-N 468.623 3.840 0 50 JHAA O=C(NCc1ccc(-n2cccn2)cc1)c1cn(C2CCCC2)cc(C(=O)N2CCCCC2)c1=O 14992267 ZIBMTCLQZVVSOZ-UHFFFAOYSA-N 473.577 3.705 0 50 JHAA Cc1c(C(=O)NCC2(N3CCOCC3)CCCC2)sc2ncnc(NCc3ccco3)c12 15069966 AQXMZORQSSCLKM-UHFFFAOYSA-N 455.584 3.580 0 50 JHAA C[C@@H](NC(=O)CSc1nnc(CN2CCOCC2)n1-c1ccc(Cl)cc1)c1ccccc1 19799544 JYVBJOQVEFMENS-QGZVFWFLSA-N 472.014 3.722 0 50 JHAA CCCCOC(=O)c1ccc(NC(=S)N[C@H](NC(=O)N(C)C)C(Cl)(Cl)Cl)cc1 19911964 KOUMXSDOPKAVSZ-CQSZACIVSA-N 469.822 3.897 0 50 JHAA COc1cccc(CN2C[C@H](NCc3ccccc3C(F)(F)F)C[C@H]2C(=O)NC(C)C)c1OC 23374190 HHEXXIZLNNIXTJ-CTNGQTDRSA-N 479.543 3.980 0 50 JHAA O=C(c1nc2nc(-c3ccco3)cc(C(F)(F)F)n2n1)N1CCN(c2ccc(F)cc2)CC1 33088508 SWYLFXBUASDFOI-UHFFFAOYSA-N 460.391 3.505 0 50 JHAA COC(=O)C1=C(C)N=c2s/c(=C/c3c(Cl)cccc3Cl)c(=O)n2[C@H]1c1cccs1 33776726 YPDMKEUGXXGBBD-FVLHSZHDSA-N 465.383 3.777 0 50 JHAA COc1ccc(Cc2nc(=O)c3c(C)nc([C@H](CCCc4ccccc4)[C@@H](C)O)n3[nH]2)cc1OC 34247586 MYTWFJKBZGMYCS-WIYYLYMNSA-N 476.577 3.821 0 50 JHAA in-vitro COCCCN(C[C@@H]1CCCN2CCCC[C@H]12)C(=O)C[C@@H]1NC(=O)N(c2ccc(C(C)C)cc2)C1=O 409415260 YJOKVJLOOWRJQW-ZKMPZPQNSA-N 498.668 3.755 0 50 JHAA biogenic C[C@]1(c2cccc3ccccc23)NC(=O)N(C[C@@H](O)COc2cc(F)cc(Br)c2)C1=O 1875289978 CSKMROYKYBQVBO-UZUQRXQVSA-N 487.325 3.948 0 50 JHAA C[C@@H](C(=O)Nc1ccc(Cl)cn1)n1cc([C@](C)(O)c2ccccc2Br)nn1 2325776362 DMPBCQFHIAPLHD-BBATYDOGSA-N 450.724 3.545 0 50 JHAA COc1cc(-c2nc3sc4c(c3c(=O)[nH]2)CCCC4)cc(Br)c1OCC(=O)O 4395957 UKVOBIBAHUBZSL-UHFFFAOYSA-N 465.325 3.765 0 50 JHAA CN(CCc1ccccc1)C(=O)C[C@]1(c2ccccc2)CC(=O)N(Cc2ccc3c(c2)OCO3)C1=O 11839878 AONJEXMNXFHWOJ-GDLZYMKVSA-N 484.552 3.703 0 50 JHAA Cc1ncc2c(c1CNC(=O)CN1CCCCC1)CCN(C(=O)Cc1cccc(C(F)(F)F)c1)C2 12099853 SZBVSQSHAVXVQU-UHFFFAOYSA-N 488.554 3.638 0 50 JHAA COc1cccc(CN2CC(=O)N(Cc3cccc(OC)c3)C[C@@H](OCc3c(C)noc3C)C2)c1 14530709 DUAYBMHMNQZRMA-VWLOTQADSA-N 479.577 3.738 0 50 JHAA CC(C)CCN1C(=O)N(Cc2cccnc2)C(=O)C12CCN(Cc1ccc3c(c1)OCCO3)CC2 14539941 UNUXMOOXACDZFJ-UHFFFAOYSA-N 478.593 3.698 0 50 JHAA COc1ccc(CN2C(=O)N(C)C3(CCN(Cc4cccn4-c4ccc(Cl)cn4)CC3)C2=O)cc1 14732495 JUJNRFMBOJBQHQ-UHFFFAOYSA-N 493.995 3.963 0 50 JHAA COc1ccc(CNC(=O)c2nn(Cc3ccccn3)c3c2CN(C(=O)C2CCCCC2)CC3)cc1 14740980 AEBWLSNEDLZRHO-UHFFFAOYSA-N 487.604 3.730 0 50 JHAA CCOc1ccc(N(CC(=O)NCc2ccc(OC)cc2)S(=O)(=O)c2ccc(C)cc2)cc1 15822908 NUXTVHBJMPRCQC-UHFFFAOYSA-N 468.575 3.914 0 50 JHAA CCCCn1cnc2sc3c(c2c1=O)CC[C@H](NCC1(N2CCN(C)CC2)CCCCC1)C3 23361557 XOAPFZBNGSUISU-FQEVSTJZSA-N 471.715 3.655 0 50 JHAA O=C(O)CCC/C=C\C[C@H]1C(=O)C[C@@H](O)[C@@H]1/C=C/[C@@H](O)COc1cccc(C(F)(F)F)c1 27641670 WWMXHYUXIKWXSR-AAHOZRAYSA-N 456.457 3.769 0 50 JHAA in-vitro O=C(OCc1ccccc1)[C@@H]1C[C@H]2CCCC[C@H]2N1S(=O)(=O)c1ccc2c(c1)OCCO2 253370712 VBLGWRPHTCJJFD-NRSPTQNISA-N 457.548 3.523 0 50 JHAA O=C(c1nccc(C(F)(F)F)c1Cl)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 263640066 VUWSQCZPEHMQHQ-UHFFFAOYSA-N 468.284 3.554 0 50 JHAA Cc1ccc(S(=O)(=O)c2c3[nH]c4ccccc4nc-3n(NC(=O)c3ccccc3C)c2=N)cc1 409413985 MIFLJTAGISVNLK-UHFFFAOYSA-N 471.542 3.782 0 50 JHAA COc1ccc2cc1Oc1cccc(c1)CO[C@H]1CCN(C(=O)c3cccnc3)C[C@H]1NC(=O)CC2 1616116653 WIXADVMSJIZMOB-RPWUZVMVSA-N 487.556 3.745 0 50 JHAA O=S(=O)(CCc1cccc(Cl)c1)NS(=O)(=O)c1cc(Br)c(Cl)s1 1875335533 RZJDYAVYYYHJHP-UHFFFAOYSA-N 479.226 3.668 0 50 JHAA Cc1cc(Br)cc(C)c1S(=O)(=O)Nc1ccc(S(=O)(=O)CC(C)C)cn1 2325842191 QZRQKNZGOMIFBD-UHFFFAOYSA-N 461.403 3.691 0 50 JHAA Cc1ccc(S(=O)(=O)N(CC(=O)N2CCN(c3ccc(F)cc3)CC2)Cc2ccccc2)cc1 637553 AMMBBTSEGCPTAZ-UHFFFAOYSA-N 481.593 3.674 0 50 JHAA Cc1ccc(Nc2nc(Oc3ccc(OCc4ccccc4)nn3)nc(N3CCOCC3)n2)cc1 1070330 OFAKOCYHENOMPE-UHFFFAOYSA-N 471.521 3.922 0 50 JHAA O=c1/c(=C/c2cn(-c3ccccc3)nc2-c2cccs2)sc2nc(-c3ccncc3)nn12 1124791 JASUIIVBFVAFOM-UYRXBGFRSA-N 454.540 3.675 0 50 JHAA COC(=O)[C@H](Cc1ccccc1)NC(=O)c1cc2c(n(-c3ccccc3)c1=O)CC(C)(C)CC2=O 1148184 HPBDZYCDNPUTHB-QFIPXVFZSA-N 472.541 3.507 0 50 JHAA COc1ccc(OC)c(NC(=O)C2=C(C)NC(=S)N[C@H]2c2ccccc2Br)c1 1177257 WRACDXFRTCXICJ-SFHVURJKSA-N 462.369 3.898 0 50 JHAA COC(=O)C1=C(C)N=c2s/c(=C\c3c(F)cccc3Cl)c(=O)n2[C@@H]1/C=C/c1ccccc1 1818680 BDOMGVCBFWKERG-DEXOLUSDSA-N 468.937 3.866 0 50 JHAA CCOC(=O)c1cc(-c2ccccc2)sc1NC(=S)NCc1ccc(S(N)(=O)=O)cc1 2856895 KJGIZBBIZOMCQB-UHFFFAOYSA-N 475.617 3.726 0 50 JHAA COCCCN1C(=O)C[C@@](CC(=O)N2CCCC[C@H]2c2ccccn2)(c2ccccc2Cl)C1=O 11963726 YAGIMZQSUZMQSH-NVQXNPDNSA-N 483.996 3.912 0 50 JHAA Cc1nn(C)c(C)c1CN(C(=O)c1ccc(-n2cc(NC(=O)c3cccnc3)cn2)cc1)C1CC1 12208391 FBZVLKNMTQEXKK-UHFFFAOYSA-N 469.549 3.675 0 50 JHAA CCN1CCC(N2CC(=O)N(C(C)C)C[C@@H](OCc3ccc(OC(F)(F)F)cc3)C2)CC1 14534781 YNTOYRKZPKTAPY-NRFANRHFSA-N 457.537 3.507 0 50 JHAA COc1ccc([C@@H](C)NC(=O)c2cc(NCc3ccc(O)cc3)cc(S(=O)(=O)N(C)C)c2)cc1 14740430 JFXFWLMJHLIDLQ-QGZVFWFLSA-N 483.590 3.754 0 50 JHAA COc1ccc(CN2C[C@@H](OCc3cccnc3)CN(C(=O)c3ccc(F)c(Cl)c3)CC2=O)cc1 14747796 VVAJCVCYZXKKNB-JOCHJYFZSA-N 497.954 3.953 0 50 JHAA Cc1ccc(C)c(C(=O)N2CCC([C@@]3(CCc4ccccc4)NC(=O)N(CCN(C)C)C3=O)CC2)c1 14991340 NJKBZAGSAXATCH-GDLZYMKVSA-N 490.648 3.641 0 50 JHAA O=C(NC1CCCCC1)c1cn(C2CC2)cc(C(=O)N2CCN(C/C=C/c3ccccc3)CC2)c1=O 19742205 RPDHQLOHGIAAMA-JXMROGBWSA-N 488.632 3.717 0 50 JHAA COc1ccc(OC)c2nc(N(C)C)c(CN(C[C@H]3CCCO3)C(=O)c3cncs3)cc12 19865651 MHSIPOUUVHSECS-MRXNPFEDSA-N 456.568 3.596 0 50 JHAA COc1ccc(CCNC(=O)CN(c2ccc(Cl)cc2)S(=O)(=O)c2ccccc2)cc1OC 19925573 HROVQSGQOBOAOE-UHFFFAOYSA-N 488.993 3.911 0 50 JHAA O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)N1CCN(c2ccc(-n3cccn3)nn2)CC1 72436792 MYKCNZLSVMSYRX-UHFFFAOYSA-N 451.840 3.689 0 50 JHAA C[C@H]1CCC[C@@H](C)[C@]12NC(=O)N(CN1CCC[C@H](c3nc(-c4cccc(F)c4)no3)C1)C2=O 239782432 CONKREZJMMBCDV-ANXRINLSSA-N 455.534 3.759 0 50 JHAA Cc1c(S(=O)(=O)N[C@H]2CC[C@@H](n3cc(C(=O)NC4CC4)nn3)CC2)sc2ccc(Cl)cc12 1857667476 LHPBVGCFWLSAOC-IYBDPMFKSA-N 494.042 3.809 0 50 JHAA CN([C@@H](c1ccccc1)c1ccccc1Br)S(=O)(=O)c1cccc(-n2cnnn2)c1 1875306517 JABHGQQBMRCKCM-NRFANRHFSA-N 484.379 3.835 0 50 JHAA CN1CCCN(S(=O)(=O)c2cccc(NC(=O)N[C@@H]3CC[C@@H](c4ccccc4F)C3)c2)CC1 1875326534 KMLHMHVQYNCOMT-UYAOXDASSA-N 474.602 3.610 0 50 JHAA C[C@@H](NC(=O)NCc1nc(-c2ccccc2)n[nH]1)c1nc(-c2ccc(Br)cc2)no1 1875352912 GAZOSHOQCVWKAL-GFCCVEGCSA-N 468.315 3.845 0 50 JHAA CC(C)c1ncccc1-n1c(=O)nc(N2CCNC[C@@H]2C)c2cc(F)c(-c3c(O)cccc3F)nc21 1875373100 TZBRZEBVEZCRQV-HNNXBMFYSA-N 492.530 3.748 0 50 JHAA O=S1(=O)CCC[C@H](NS(=O)(=O)c2cnc(-c3ccc(F)cc3)s2)c2ccccc21 2325879023 FUNWQBXSSSAHRU-INIZCTEOSA-N 452.554 3.536 0 50 JHAA COc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC[C@@H]2CCCO2)ccc1OCc1ccccc1 861181 RHQYAUVCXMTPTI-WMZHIEFXSA-N 452.507 3.624 0 50 JHAA biogenic CCOC(=O)c1c(NC(=S)N2CCN(C(=O)[C@@H]3CCCO3)CC2)sc2c1CCCCCC2 2857786 RPWQERMTFJJTDG-KRWDZBQOSA-N 479.668 3.604 0 50 JHAA CCOc1cc([C@@H]2NC(=O)N[C@@](O)(C(F)(F)F)[C@H]2C(=O)c2ccc(Cl)cc2)ccc1O 6553058 GVRCKTDQJDJBPP-GJYPPUQNSA-N 458.820 3.548 0 50 JHAA aggregator Cc1nc2ccccc2nc1CN1CCC([C@]2(CCCc3ccccc3)NC(=O)NC2=O)CC1 11814498 BEYSZMWUAQMICN-MHZLTWQESA-N 457.578 3.751 0 50 JHAA CCC[C@@]1(C2CCN(C(=O)c3ccc(N4CCCCC4)cc3)CC2)NC(=O)N(C[C@@H]2CCCO2)C1=O 12034557 NXRFOGIEKQZWPY-CUBQBAPOSA-N 496.652 3.799 0 50 JHAA CCCc1cc(C(=O)N2CCC3(CC2)C[C@@H]3C(=O)NCC2(c3ccccc3)CCOCC2)no1 12055123 PIPAYUVXYMGRAF-JOCHJYFZSA-N 465.594 3.734 0 50 JHAA COc1cc2c(cc1OC)CN(Cc1cc(I)c(O)c(OC)c1)CC2 16662767 LQYMVZJOCBNOLZ-UHFFFAOYSA-N 455.292 3.581 0 50 JHAA O=C(NCCc1ccc2c(c1)OCO2)[C@@H]1C[C@@H](NCc2c(F)cccc2F)CN1Cc1ccccc1 20149612 DOZOGNGXZATYOM-BWKNWUBXSA-N 493.554 3.785 0 50 JHAA Cc1ccc(/C=C/C(=O)NCCCN2CCN(CCCNC(=O)/C=C/c3ccc(C)cc3)CC2)cc1 20166192 GCOPKPUYCKRHKU-WXUKJITCSA-N 488.676 3.660 0 50 JHAA CCn1cc(NC(=S)Nc2sc(-c3ccccc3)cc2C(=O)OC)c(C(=O)NCCOC)n1 20215291 LOLJHQLALMEKAK-UHFFFAOYSA-N 487.607 3.603 0 50 JHAA O=c1ccn2c(n1)O[C@H]1[C@@H]2O[C@@H](CC(c2ccccc2)(c2ccccc2)c2ccccc2)[C@H]1O 238950386 XSZVJNIRTFTTED-CDCCBSOTSA-N 452.510 3.687 0 50 JHAA CCOC(=O)c1ccc(N2N=C(C)[C@]3(Cc4ccc(Cl)cc4N4CCN(C)C[C@H]43)C2=O)cc1 248288493 HWFWCNVCYGXCFB-DHLKQENFSA-N 466.969 3.602 0 50 JHAA COC(=O)C[C@H](c1ccc(O)c(OC)c1)c1c(O)cc(C)n(CCc2c[nH]c3ccccc23)c1=O 253397594 BNJQKAZISKAQSZ-HXUWFJFHSA-N 476.529 3.996 0 50 JHAA biogenic O=C(NC1CCCCCC1)C1CCN(C(=O)c2nnn3c2CO[C@@H](c2ccc(Cl)cc2)C3)CC1 263618409 SWSOUILHMGYYII-JOCHJYFZSA-N 486.016 3.894 0 50 JHAA COc1ccc(C2(C(=O)NCCc3nnc(SCc4ccccn4)n3C)CCCC2)cc1 299782579 XZVRRLFIDFEIKO-UHFFFAOYSA-N 451.596 3.682 0 50 JHAA CC1=C(CN2CCCCNC(=O)[C@@H]3C[C@@H](CN3)N(C(=O)CC(C)C)CCC2)C(C)(C)CCC1 1704321742 XZIPLGFKGVHOPS-UPVQGACJSA-N 460.707 3.720 0 50 JHAA O=C(NCC[C@@H]1CN(c2ncnc3n[nH]cc23)c2ccccc21)Nc1ccc2c(c1)OCCCO2 1875288162 PNVDWQGKPOISOO-MRXNPFEDSA-N 471.521 3.961 0 50 JHAA COC(=O)c1ccc(C2CCN(C(=O)C(=O)Nc3ccc(N4CCOC[C@@H]4C)c(Cl)c3)CC2)cc1 2325879492 XFMXYMBYTCJWRF-KRWDZBQOSA-N 499.995 3.696 0 50 JHAA CC1CCN(S(=O)(=O)c2cccc3c(S(=O)(=O)N4CCC(C)CC4)cccc23)CC1 753519 HBPKLIXSVLYGIO-UHFFFAOYSA-N 450.626 3.681 0 50 JHAA COc1ccc(OC)c(NC(=O)CN(c2ccc(OC)c(OC)c2)S(=O)(=O)c2ccccc2)c1 827520 AZMLWAFSGXSEJK-UHFFFAOYSA-N 486.546 3.555 0 50 JHAA O=C(C[C@@H]1C(=O)N[C@@H]2CCCC[C@@H]2N1C(=O)Nc1cccc(Cl)c1)Nc1ccc2c(c1)OCO2 1067455 FGEOCSYRRBCKGJ-CEXWTWQISA-N 484.940 3.741 0 50 JHAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(C)cc3)c(=O)n2[C@@H]1c1ccccc1Cl 2277506 GEVYHWGLIQYWNK-CNSVBDKNSA-N 452.963 3.760 0 50 JHAA CCN(CC)C(=O)c1sc(NC(=S)N(C)Cc2cn(CC)nc2C)c(C(=O)OC)c1C 2852440 SXUGWJJKYHYMQK-UHFFFAOYSA-N 465.645 3.679 0 50 JHAA CCOC(=O)c1ccccc1NC(=O)Cn1c(=O)n(Cc2ccccc2)c(=O)c2c(C)c(C)sc21 8593219 JQZQIAAWEYWFRJ-UHFFFAOYSA-N 491.569 3.705 0 50 JHAA aggregator CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)N1CCC(C(=O)Nc2ccc(C)c(Cl)c2)CC1 8619430 RARGNQVQFHPHGK-UHFFFAOYSA-N 482.002 3.809 0 50 JHAA COc1ccccc1N1CCN(C(=O)CN(C2CCCCC2)S(=O)(=O)c2ccc(C)cc2)CC1 8662335 CHSFHGUBRXCLST-UHFFFAOYSA-N 485.650 3.676 0 50 JHAA CC[C@H](C)CC(=O)N1CCC([C@]2(c3cccnc3)NC(=O)N(CCc3cccs3)C2=O)CC1 11786955 DTLALNNWVSQTIH-AVRWGWEMSA-N 468.623 3.808 0 50 JHAA COc1cc(C(=O)NC[C@@H](C)Oc2cccc(CN(C)Cc3cscn3)c2)cc(OC)c1OC 12038264 HVBYZHGHVBXONW-QGZVFWFLSA-N 485.606 3.998 0 50 JHAA CC(C)NC(=O)c1cn(Cc2ccccc2)cc(C(=O)NCCc2ccc(Cl)cc2)c1=O 12041797 NJSHWPAUMOFQNW-UHFFFAOYSA-N 451.954 3.661 0 50 JHAA CN(C)C(=O)c1cn(CC2CCCCC2)cc(C(=O)NCc2nc3ccccc3s2)c1=O 12162424 TXDKEVGJFHBCGG-UHFFFAOYSA-N 452.580 3.670 0 50 JHAA Cc1oc(-c2ccccc2NC(=O)CCOc2ccccc2)nc1CNC(=O)c1cnccn1 12192444 REMXOHBLRUYYCK-UHFFFAOYSA-N 457.490 3.778 0 50 JHAA CC(C)[C@@H]1O[C@H](c2cccc(NS(=O)(=O)c3ccc4c(c3)NC(=O)CO4)c2)OCC1(C)C 12401273 OOTVYPLDXJDINT-FCHUYYIVSA-N 460.552 3.915 0 50 JHAA Cc1ccccc1C[C@@H](C1CCN(C(=O)c2cccs2)CC1)N(C)C(=O)Cn1cccn1 14887310 UHGVFZUMTNNCCA-QFIPXVFZSA-N 450.608 3.875 0 50 JHAA Cc1cc(C)cc(NC(=O)[C@H]2CC23CCN(C(=O)Cn2nc(C)c4ccccc4c2=O)CC3)c1 15005590 SNXCTMMUMDPYBQ-HSZRJFAPSA-N 458.562 3.589 0 50 JHAA NS(=O)(=O)c1ccc(CNC(=O)c2cc(-c3ccncc3)nc3ccc(Br)cc23)cc1 16392295 PZBJKFQWFJJCOP-UHFFFAOYSA-N 497.374 3.637 0 50 JHAA COc1ccc(C)cc1NS(=O)(=O)c1ccc(NC(=O)c2ccc(CN3CCOCC3)cc2)cc1 19929666 ZFUPKUZSQXCRSM-UHFFFAOYSA-N 495.601 3.889 0 50 JHAA CCn1c(SCC(=O)Nc2sccc2C(=O)OC)nnc1-c1cc(OC)c(OC)c(OC)c1 20214289 ZHDVMNFMDRJENZ-UHFFFAOYSA-N 492.579 3.570 0 50 JHAA COc1ccc(CN2CCc3nnc([C@H](C)NC(=O)CCc4ccccc4)n3CC2)c(Cl)c1OC 20598675 VSBJGIAEADKKMF-SFHVURJKSA-N 498.027 3.817 0 50 JHAA CCn1nc(C)c(/C=c2/sc3n(c2=O)[C@@H](c2ccccc2)C(C(=O)Nc2ccccc2)=C(C)N=3)c1C 20602302 XCZYRTSJGNBVQJ-ZMIGGIFCSA-N 497.624 3.707 0 50 JHAA CC[C@H](C)[C@H](NC(=O)COc1ccc2c(=O)c(Oc3ccccc3)c(C)oc2c1)C(=O)OC 22204252 INHLEPFAIVAOTD-NYHFZMIOSA-N 453.491 3.976 0 50 JHAA COc1cc(Cl)c(NC(=O)[C@H](CCSC)N2C(=O)[C@@H]3CCCC[C@H]3C2=O)cc1OC 247538296 RGSICRRSBHABKJ-IOASZLSFSA-N 454.976 3.593 0 50 JHAA COc1ccccc1N1C(=O)[C@@H]2[C@H](C)N[C@@]3(C(=O)N(C/C=C\c4ccccc4)c4ccccc43)[C@@H]2C1=O 247955913 MBDBZKCQRBCWCM-ZJWMHFOGSA-N 493.563 3.748 0 50 JHAA COC(=O)c1c(OC[C@@H]2CCCCO2)cc(=O)n2c1CCN(C/C(C)=C/c1ccccc1)CC2 299767518 HGLUVDSJIINGBR-PTMWEUFISA-N 466.578 3.544 0 50 JHAA Cc1ccc(S(=O)(=O)c2c3[nH]c4ccccc4nc-3n(CCNC(=O)c3cccc(C)c3)c2=N)cc1 334158455 PDROSROMJAKBLN-UHFFFAOYSA-N 499.596 3.828 0 50 JHAA Cc1ccc2c(c1)c(=O)n(C)c1nnc(COC(=O)c3ccc4c(c3)C[C@H](c3ccccc3)OC4=O)n21 918887807 YHJWWSWWLZGWTQ-HSZRJFAPSA-N 494.507 3.701 0 50 JHAA CCOC(=O)c1c(NC(=S)NC(=O)c2c(Cl)c(C)nn2C)sc2c1CC[C@H](C)C2 649611 LQJLQHNJPVEHMG-VIFPVBQESA-N 455.005 3.872 0 50 JHAA CCc1ccc(NC(=O)[C@@H](C(=O)Oc2ccccc2)[C@H](C(=O)O)C(=O)Oc2ccccc2)cc1 3109896 QFRTYRGHDCTQLI-FCHUYYIVSA-N 461.470 3.716 0 50 JHAA COc1cccc(-c2ccnc(-n3ncc(C(=O)N4CCN(C5CCCC5)CC4)c3C3CC3)n2)c1 11782677 WMRCNXNOLZWGNH-UHFFFAOYSA-N 472.593 3.916 0 50 JHAA Cc1nc(N2CCC(C(=O)N3CCC[C@H](OCc4cccnc4)C3)CC2)nc2ccc(F)cc12 11971500 YIQUILYLGPTUKQ-QFIPXVFZSA-N 463.557 3.897 0 50 JHAA COc1cccc(Cn2nc(C(=O)NC3CC3)c3c2CCN(Cc2c(F)cccc2F)C3)c1 14732289 QVWBXLTVMOYFAT-UHFFFAOYSA-N 452.505 3.669 0 50 JHAA O=C(NCc1nccs1)c1nn(Cc2ccccc2)c2c1CN(Cc1nc3ccccc3[nH]1)CC2 14753314 LTIAZDHMIOBAPN-UHFFFAOYSA-N 483.601 3.753 0 50 JHAA CN1CCC[C@@H](C(=O)N2CCC([C@@H](Cc3ccccc3)N(C(=O)c3ccccn3)C3CC3)CC2)C1 14986494 MEQIRHFBNFIBOS-SHQCIBLASA-N 474.649 3.878 0 50 JHAA CC(C)CCNC(=O)c1cn(C2CCCC2)cc(C(=O)N2CCN(Cc3cccc(F)c3)CC2)c1=O 15007662 YKPLDVODGZEBPJ-UHFFFAOYSA-N 496.627 3.836 0 50 JHAA COc1cccc([C@@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C/c4c[nH]c5ccccc45)c(=O)n32)c1 16226214 WOSFTTUVLJNXNC-LYRGBEMXSA-N 487.581 3.677 0 50 JHAA O=C(Oc1ccccc1)[C@@H]1[C@@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@@H]2[C@@H]2C=Cc3ccccc3N21 226932383 KRJHEIXOLSINRX-KEZOAJOQSA-N 454.457 3.821 0 50 JHAA CN(C[C@@H]1CCCN2CCCC[C@H]12)C(=O)CCN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@H]12 253403438 HEAQAKCUWTVONM-NFCJYOSASA-N 486.616 3.914 0 50 JHAA biogenic COc1cccc(NC(=O)C[C@H](c2cc(OC)c3c(c2OC)OCO3)c2c(O)cc(C)oc2=O)c1 253470726 BLOKNNPYDBXJCV-MRXNPFEDSA-N 483.473 3.569 0 50 JHAA O=C(c1ccccc1)[C@H]1CCCN(C2CCN(c3ccc(C(=O)N4CCOCC4)cc3)CC2)C1 299760874 PTZBBDRYSKIRQB-DEOSSOPVSA-N 461.606 3.723 0 50 JHAA Cc1nc(N2CCC[C@H](NCC[C@@H]3COc4ccccc4O3)CC2)nc2cc(S(C)(=O)=O)ccc12 299800115 VXXARUCJPKAVGF-VQTJNVASSA-N 496.633 3.520 0 50 JHAA O=C(CNC(=O)N1CCc2ccccc2C1)N(CCCn1ccnc1)Cc1c(F)cccc1Cl 1875325030 GLAYOZDNQWIFCM-UHFFFAOYSA-N 483.975 3.862 0 50 JHAA COc1ccc([C@H]2C[C@H](C(F)(F)F)n3nc(C(=O)NCc4cnn(C)c4C)cc3N2)cc1OC 647123 OHRWYZABZUIPQG-DNVCBOLYSA-N 478.475 3.533 0 50 JHAA COc1ccc(NC(=O)CN(c2ccc3c(c2)OCCO3)S(=O)(=O)c2ccccc2)cc1Cl 1112128 NOGULTSYEALITO-UHFFFAOYSA-N 488.949 3.954 0 50 JHAA CC1=C(C(=O)OCCOc2ccccc2)[C@@H](c2ccccc2I)NC(=O)N1C 2801477 LGOBMNNUIWFUNU-LJQANCHMSA-N 492.313 3.884 0 50 JHAA Cc1ccccc1CSCCNC(=O)CN(c1ccc(Br)cc1)S(C)(=O)=O 2812431 MTOCAXHMMVBOCV-UHFFFAOYSA-N 471.442 3.573 0 50 JHAA CC(=O)Oc1cc(C(=O)Nc2ccccc2C(=O)O)cc(C(=O)Nc2ccccc2C(=O)O)c1 2931735 GNRJUOIBXCJDSI-UHFFFAOYSA-N 462.414 3.513 0 50 JHAA C[C@@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)OCc1ccccc1 5023247 SDIOGIKUWJQQCP-YKSBVNFPSA-N 460.530 3.772 0 50 JHAA O=C(COc1ccc(Br)cc1)N(Cc1ccc(Cl)cc1)[C@H]1CCS(=O)(=O)C1 9424667 MXYVFZGZDBQPOI-KRWDZBQOSA-N 472.788 3.697 0 50 JHAA COc1ccc(C[C@]2(CCC(=O)N[C@@H](C)Cn3ccc4ccccc43)CCC(=O)N2)cc1OC 11790482 AYBPNDKRLNLQQG-PPHZAIPVSA-N 463.578 3.835 0 50 JHAA Cc1ccc(OCC(=O)NC[C@@H]2Cc3cc(-c4ccc(S(C)(=O)=O)cc4)ccc3O2)cc1 11908818 JKTMZSUEMYOBRL-QFIPXVFZSA-N 451.544 3.564 0 50 JHAA Cc1c(CN2C(=O)c3cccc(N4CCC[C@H](C(=O)NC5CCCCCC5)C4)c3C2=O)cnn1C 11909839 VSTFJIMZKSYGKA-IBGZPJMESA-N 477.609 3.580 0 50 JHAA O=C(C[C@@]1(c2ccccc2F)CC(=O)N(C2CCCCC2)C1=O)N(CC1CC1)C[C@@H]1CCCO1 12053301 MPDLCLXRSFNMRK-IDISGSTGSA-N 470.585 3.963 0 50 JHAA O=C(NC[C@@H]1CCCO1)c1cc2cc(C3(O)CCN(Cc4ccc5c(c4)OCCO5)CC3)ccc2o1 12135423 WDUMTXVPXQRDNL-QFIPXVFZSA-N 492.572 3.596 0 50 JHAA COC(=O)c1c(S(=O)(=O)Nc2ccccc2)sc2c1CCN(C(=O)C1(c3ccccc3)CC1)C2 12151561 PLVRPHPUOMGBTD-UHFFFAOYSA-N 496.610 3.952 0 50 JHAA COc1ccccc1CNC(=O)[C@@H]1C[C@H](CN2CCOCC2)CN(Cc2ccc3ccccc3c2)C1 14533149 NGDYVMQTNXDTRT-UFHPHHKVSA-N 487.644 3.935 0 50 JHAA Cn1cc(CN2C[C@H](OCc3ccncc3)CN(CC(c3ccccc3)c3ccccc3)CC2=O)cn1 14540520 SFJCLLINSRKFII-MUUNZHRXSA-N 495.627 3.877 0 50 JHAA COc1cccc(CN2CCC(O)(c3ccc4oc(C(=O)NC[C@@H]5CCCO5)cc4c3)CC2)c1OC 14965159 XTBGXAHWOFVQHP-QFIPXVFZSA-N 494.588 3.842 0 50 JHAA COc1cccc(CNc2ncnc3sc(C(=O)N4CCN(C(=O)c5ccco5)CC4)c(C)c23)c1 14976243 XKWYXFXXONALJW-UHFFFAOYSA-N 491.573 3.812 0 50 JHAA CCOC(=O)c1cc(-c2ccccc2)sc1NC(=S)N1CCN(C(=O)[C@@H]2CCCO2)CC1 16361147 JJEXIJNJIUIHKQ-SFHVURJKSA-N 473.620 3.612 0 50 JHAA CCn1c(COc2ccc(C)c(C)c2)nnc1SCC(=O)N1CCN(c2ccccc2)CC1 16425106 RRSUSZMJZGQRCU-UHFFFAOYSA-N 465.623 3.935 0 50 JHAA O=C(CN1C(=O)[C@@H]2CC[C@H](c3ccccc3)C[C@H]2C1=O)Nc1ccc(I)cc1 18153207 BLEJTJDLEJNQDY-KFKAGJAMSA-N 488.325 3.799 0 50 JHAA O=c1c2c3c(sc2ncn1CC1CCCCC1)C[C@H](N1CCC(N2CCC(O)CC2)CC1)CC3 20109578 JLSDNPKUOINWJS-OAQYLSRUSA-N 484.710 3.817 0 50 JHAA CC(C)[C@@H](NC(=O)c1ccccn1)c1nnc2n1CCN(C/C(Cl)=C/c1ccccc1)CC2 20993047 QYZCJEQIPZENJN-VUHHOQONSA-N 465.001 3.938 0 50 JHAA Cc1c(C(=O)N2C[C@@]3(C)C[C@H]2CC(C)(C)C3)sc2ncnc(NCCN3CCOCC3)c12 109632340 XPXPRONRINLZHM-OSPHWJPCSA-N 457.644 3.785 0 50 JHAA COc1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@H](c4ccc(NC(C)=O)cc4)[C@H]3C2=O)cc1 245309647 DSHAQGUAJNATGI-WXFUMESZSA-N 457.486 3.705 0 50 JHAA O=C(C[C@@H](c1ccc2c(c1)OCO2)c1c(O)c2ccccc2oc1=O)NCCc1ccc(O)cc1 253470543 FKDQCCJWXLJPAH-FQEVSTJZSA-N 473.481 3.814 0 50 JHAA C[C@@H](CNC(=O)C1CCCCC1)Oc1ccc(CN2CCN(Cc3cccnc3)CC2)cc1 299790134 AHLZBELYYCGAKJ-QFIPXVFZSA-N 450.627 3.863 0 50 JHAA C[C@H]1C[C@@H]1c1cc(NC(=O)c2ccc(NS(=O)(=O)c3ccc4c(c3)OCCCO4)cc2)n[nH]1 490273278 LRRVYKRGUXLGPP-KSSFIOAISA-N 468.535 3.748 0 50 JHAA Cc1ccc2nc(COc3cccc(C(=O)NCCS(=O)(=O)Nc4ccc(C)c(F)c4)c3)cn2c1 1875254459 OHMYOULRAOMFND-UHFFFAOYSA-N 496.564 3.841 0 50 JHAA O=C(Nc1ccc(S(=O)(=O)Nc2ccc(I)cc2)cc1)c1ccco1 673918 SUTKRGHSGRSUEO-UHFFFAOYSA-N 468.272 3.937 0 50 JHAA COc1ccc(S(=O)(=O)N(CC(=O)NCc2ccco2)c2ccc(C)cc2)cc1Br 1172113 GJOPYJCNEFOAPX-UHFFFAOYSA-N 493.379 3.871 0 50 JHAA COc1ccc(S(=O)(=O)N(CC(=O)N2CCc3ccccc3C2)c2ccc(F)cc2)cc1 2875976 MNFPDPRLGUSYHN-UHFFFAOYSA-N 454.523 3.615 0 50 JHAA COc1ccc(N(CC(=O)N[C@@H](C)c2ccccc2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1 2914831 JEAMDNZXOGZFSZ-SFHVURJKSA-N 484.574 3.785 0 50 JHAA O=C(CN1C(=O)c2ccccc2C1=O)Nc1nc2n(n1)[C@@H](c1ccc(F)cc1)C[C@H](c1ccccc1)N2 3017725 UOBWISJYFUMQMG-FGZHOGPDSA-N 496.502 3.798 0 50 JHAA CCn1c(CNC(=O)c2ccc(Cl)c(Cl)c2)nnc1SCC(=O)Nc1nccs1 9261217 QTDIGUPAOQBRLI-UHFFFAOYSA-N 471.395 3.722 0 50 JHAA COc1ccc(OC)c(CC(=O)N2CCc3c(cnc(C)c3CNC(=O)c3ccsc3)C2)c1 14984245 MSQVGVMQUUHGQB-UHFFFAOYSA-N 465.575 3.526 0 50 JHAA CCOC(=O)c1sc(NC(=O)c2cc(OCC)c(OCC)c(OCC)c2)c(C(N)=O)c1C 16246975 LGXVIVKITJWKRW-UHFFFAOYSA-N 464.540 3.781 0 50 JHAA CCOC(=O)c1cc(Cc2ccccc2)sc1NC(=S)N1CCN(C(=O)[C@@H]2CCCO2)CC1 16361046 SLIZGQDYBRWOPE-FQEVSTJZSA-N 487.647 3.536 0 50 JHAA Cc1cnc(SCCN2CCOCC2)nc1[C@H]1CCCN(Cc2cc3c(cc2Cl)OCO3)C1 20777728 BAPDSWROLMOJFY-SFHVURJKSA-N 491.057 3.971 0 50 JHAA CO[C@H]1O[C@@H]2CO[C@H](c3ccccc3)O[C@H]2[C@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1 37246238 CGMUHSNJRXPSSA-SKWSRTDQSA-N 490.508 3.923 0 50 JHAA in-vitro O=C(N[C@@H]1CCc2ccccc21)C1CCN(C(=O)c2ncn3c2CO[C@H](c2ccc(F)cc2)C3)CC1 169758613 CGHGYVICNKWQKT-NOZRDPDXSA-N 488.563 3.950 0 50 JHAA COCCCN(C[C@@H]1CCCN2CCCC[C@H]12)C(=O)C[C@H]1NC(=O)N(c2ccc(C(C)C)cc2)C1=O 409415259 YJOKVJLOOWRJQW-ICDZXHCJSA-N 498.668 3.755 0 50 JHAA C[C@H](C(=O)N1CSC[C@H]1C(=O)Nc1ccccc1F)N1C(=O)c2cc(Cl)c(Cl)cc2C1=O 1875322038 GFPQXLVKAGNVMI-QGHHPUGFSA-N 496.347 3.657 0 50 JHAA COc1cc(Cl)c(C)cc1NC(=O)CNc1cc2c(cc1Br)CCNC2=O 2325824011 LYRCCEKQHGWPEQ-UHFFFAOYSA-N 452.736 3.756 0 50 JHAA O=S(=O)(Cc1nc(C(F)(F)F)cs1)Cc1nn(CC(F)(F)F)cc1Br 2325870726 MGHFZHHRLKKPAL-UHFFFAOYSA-N 472.230 3.798 0 50 JHAA CCc1cccc(CC)c1N(COC)C(=O)Cn1cnc2ccc(Br)cc2c1=O 630066 ACNLEQBOQWELAO-UHFFFAOYSA-N 458.356 3.921 0 50 JHAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3c(C)[nH]c4ccccc34)c(=O)n2[C@H]1c1ccccc1 1062507 QHDXKBLEFREZDA-CVGPFBNFSA-N 457.555 3.588 0 50 JHAA COC(=O)c1cccc(N2C(=O)[C@H]3C4c5ccccc5C(C(C)=O)(c5ccccc54)[C@H]3C2=O)c1 1091365 JOLPKSJMDNJWEK-MSSGHMPVSA-N 451.478 3.613 0 50 JHAA CCOC(=O)c1ccc(NC(=O)CN(c2ccccc2F)S(=O)(=O)c2ccccc2)cc1 1176274 SWRKEBNGAFKFHV-UHFFFAOYSA-N 456.495 3.836 0 50 JHAA Cc1cc(C)c(S(=O)(=O)N(CCc2ccccc2)CC(=O)Nc2ccc(C(N)=O)cc2)c(C)c1 2848332 WFMRYSBAVSHPNN-UHFFFAOYSA-N 479.602 3.583 0 50 JHAA CCC(=O)N[C@@H]1c2ccccc2C2(CCN(C(=O)c3cnn(CC)c3)CC2)[C@H]1OCc1cccnc1 11913459 KAJLTEDCGQGNTQ-FTJBHMTQSA-N 487.604 3.638 0 50 JHAA CSc1nnc(CNC(=O)c2ccc(Cn3nc(C)cc3C)cc2)n1-c1ccc(F)cc1 14884350 DOXDTXWWWFGOQJ-UHFFFAOYSA-N 450.543 3.920 0 50 JHAA CC(C)Cn1cc(C(=O)NCCc2c[nH]c3ccccc23)c(=O)c(C(=O)N2CCCCCC2)c1 15072390 NSGDWGGNPIDVJZ-UHFFFAOYSA-N 462.594 3.974 0 50 JHAA Cc1ccc2c(c1Br)C(=O)C(=O)N2CN1CCN(C/C=C/c2ccccc2)CC1 22828693 LNXYJPDREGBHPT-VMPITWQZSA-N 454.368 3.575 0 50 JHAA COCCCn1c(C)cc(=O)c(C(=O)N2CCN(Cc3ccccc3)CC2)c1CC1CCCC1 23128912 FDGZTEOHRAYQMN-UHFFFAOYSA-N 465.638 3.884 0 50 JHAA OC1(c2cccnc2)CCN(Cc2ccc3c(c2)CN(Cc2cccc4nccnc24)CCO3)CC1 55035752 QWQNFZDTLICJPG-UHFFFAOYSA-N 481.600 3.903 0 50 JHAA CC(C)[C@H](NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)NC[C@@H](O)COc1cccc(C(F)(F)F)c1 115875019 QWKYYBROYRZQGE-WWEGIGGDSA-N 496.570 3.919 0 50 JHAA COc1ccc(CC(=O)Nc2cccc(-c3nc(CNC(=O)CCc4cnn(C)c4)c(C)o3)c2)cc1 299764351 RVLMSIMAGZEMQC-UHFFFAOYSA-N 487.560 3.822 0 50 JHAA COc1ccc([C@H](CC(=O)N[C@H](C)c2nc3ccccc3[nH]2)c2c(O)n3ccccc3nc2=O)cc1 1776111837 SIGKKXDMKGZLRY-APWZRJJASA-N 483.528 3.684 0 50 JHAA O=C(O)[C@H]1CC2(CCCC2)CN1C(=O)c1ccc(Cn2cc(-c3cncc(Cl)c3)nn2)cc1 1875353952 LTVISUGTRXWDFY-OAQYLSRUSA-N 465.941 3.901 0 50 JHAA CCO[C@@H]1COC[C@H]1Nc1cc(C(=O)N2Cc3ccccc3O[C@@]3(CCOC3)C2)c2ccccc2n1 1875360709 GXEZDDBINOFTIQ-LOLUNWTRSA-N 489.572 3.645 0 50 JHAA COc1ccccc1OCC(=O)Nc1cccc(NC(=O)N[C@H](c2ccccc2)c2nc[nH]n2)c1 2325853921 HVWCDCGHYUPRNA-HSZRJFAPSA-N 472.505 3.742 0 50 JHAA CC(=O)N(C)c1ccc(NS(=O)(=O)c2c(Br)cc3nc(O)oc3c2Cl)cc1 2325870662 JQRCLMNWYISHKA-UHFFFAOYSA-N 474.720 3.733 0 50 JHAA Cc1cccc(NC(=O)Nc2cccc(CNC(=O)[C@@](C)(O)CN3Cc4ccccc4C3=O)c2)c1 2325878685 YLLUUPJNILZSSO-MHZLTWQESA-N 472.545 3.662 0 50 JHAA CCOc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3ccc(OC)cc3OC)cc2)cc1 1141980 CVGIIFNHUDSTCZ-UHFFFAOYSA-N 492.575 3.704 0 50 JHAA CCCCOc1cccc(C(=O)Nc2ccc(S(=O)(=O)Nc3cc(OC)nc(OC)n3)cc2)c1 1794673 KAJPLGVHEIWRLQ-UHFFFAOYSA-N 486.550 3.726 0 50 JHAA Cc1c(NC(=O)COC(=O)c2c3c(nc4ccccc24)CCCC3)c(=O)n(-c2ccccc2)n1C 2758150 OTURLLLNHLSUNT-UHFFFAOYSA-N 470.529 3.707 0 50 JHAA Cc1ccc(F)cc1NC(=O)CSc1nnc(CCNC(=O)c2ccc(Cl)cc2)n1C 2860885 YXJDLQLWTXTEEU-UHFFFAOYSA-N 461.950 3.619 0 50 JHAA COC(=O)[C@@H](NC(=O)[C@H](CSCc1ccccc1)NC(=O)OCc1ccccc1)C(C)C 5062894 SBLPZHPLTZEJGD-SFTDATJTSA-N 458.580 3.529 0 50 JHAA COc1cccc(CN2C(=O)N[C@@](C)(C3CCN(C/C=C/c4ccccc4)CC3)C2=O)c1OC 12040686 RFXMAJJOESIKEN-HSDHKRTLSA-N 463.578 3.940 0 50 JHAA O=C(Cc1ccc(N2CCC(NC[C@@H]3CCCN(c4ncccn4)C3)CC2)cc1)NCc1ccccc1 12727037 PSSUWIJURJPYDZ-SANMLTNESA-N 498.675 3.811 0 50 JHAA COC(=O)CC[C@@H]1CN(Cc2cc(OC)cc(OC)c2)CC[C@@H]1N1CCN(c2ccccc2F)CC1 208273415 FTRFBTCMQZFSBW-GJZUVCINSA-N 499.627 3.809 0 50 JHAA O=C(COc1ccc2ccc(=O)oc2c1)N[C@H](Cc1ccc(O)cc1)c1nc2ccccc2[nH]1 1875253805 ZRIOGMWEVBUVNJ-JOCHJYFZSA-N 455.470 3.854 0 50 JHAA O=C(Cc1ccccc1)N[C@@H](NC(=S)Nc1ccc(C(=O)O)cc1)C(Cl)(Cl)Cl 939607 FSJAMTZSOTVYMB-INIZCTEOSA-N 460.770 3.726 0 50 JHAA COc1ccc(OC)c(NC(=O)CN(Cc2ccc(F)cc2)S(=O)(=O)c2ccccc2)c1 1149934 SUMZFYSNMPHSIH-UHFFFAOYSA-N 458.511 3.673 0 50 JHAA COc1ccc([C@H]2CNC(=O)C2)cc1OCCCN1CCC(C(=O)c2ccc(F)cc2)CC1 3775733 JDYWZVJXSMADHP-OAQYLSRUSA-N 454.542 3.802 0 50 JHAA in-man COc1ccc(S(=O)(=O)N2N=C(c3cccc(NS(C)(=O)=O)c3)C[C@H]2c2ccccc2)cc1 9380967 SKOQMNHDRPGXAQ-QHCPKHFHSA-N 485.587 3.607 0 50 JHAA O=C(Cn1cnc2ccccc21)N1CCC(Oc2cccc(CN3CCSCC3)c2)CC1 11788557 BBRIJOPAAJIJKB-UHFFFAOYSA-N 450.608 3.655 0 50 JHAA CC(C)Cn1cc(C(=O)NCC2(c3ccccc3)CCOCC2)c(=O)c(C(=O)N2CCCCCC2)c1 12037548 PSDXCCISFRBVAF-UHFFFAOYSA-N 493.648 3.999 0 50 JHAA CC(C)CCNC(=O)c1cn(CC(C)C)cc(C(=O)N[C@H](C)c2nc3ccccc3[nH]2)c1=O 12151200 WSTIUXYTSKSYCK-QGZVFWFLSA-N 451.571 3.648 0 50 JHAA COc1cc(C[C@@]2(CCC(=O)N[C@H](C)c3cnn(-c4ccccc4)c3)CCC(=O)N2)ccc1F 12217552 HYWIDTNUDYPGGR-WXTAPIANSA-N 464.541 3.869 0 50 JHAA CC(C)CNC(=O)c1cn(C(C)C)cc(C(=O)N2CCC[C@@H](c3nc4ccccc4[nH]3)C2)c1=O 12219234 QVTKRSITRYTKKV-GOSISDBHSA-N 463.582 3.711 0 50 JHAA COCC(=O)Nc1cc(C(=O)N[C@H]2CCCN(Cc3ccccc3)C2)c2c(c1)nc(C1CCC1)n2C 12241072 OCONUISRZYSHGN-NRFANRHFSA-N 489.620 3.820 0 50 JHAA CN(C)CC(=O)N(C)[C@@H](Cc1ccccc1)C1CCN(C(=O)/C(F)=C/c2ccccc2)CC1 12281872 OBTKPFBWWLEMGQ-IEUUHXEXSA-N 451.586 3.867 0 50 JHAA O=C1N(Cc2cccnc2)C(=O)C2(CCN(Cc3nccs3)CC2)N1CCc1ccccc1 14538974 FYWKWWPWNBYBBK-UHFFFAOYSA-N 461.591 3.580 0 50 JHAA COC(=O)C1=C(CNc2ccc(I)cc2)NC(=O)N[C@@H]1c1cc(C)ccc1C 16447689 MOSWWJGTVHGBKG-LJQANCHMSA-N 491.329 3.801 0 50 JHAA COc1cccc(/C=c2/sc3n(c2=O)[C@@H](c2cccs2)C(C(=O)OCC(C)C)=C(C)N=3)c1 16700410 AYDWPZGTZIOFPJ-SRKIZSPNSA-N 468.600 3.505 0 50 JHAA CC(C)(C)NC(=O)c1cn(C2CCCCC2)cc(C(=O)N2CCN(Cc3cccs3)CC2)c1=O 19850320 GVAGWXSMRNVSNU-UHFFFAOYSA-N 484.666 3.901 0 50 JHAA COC(=O)c1ccc(CN2CC[C@@H](N3CCN([C@@H]4CCc5ccccc5C4)CC3)CCC2=O)cc1 19938882 TVZFFLROFCOLCE-RRPNLBNLSA-N 475.633 3.529 0 50 JHAA COc1cc(OC)c(S(=O)(=O)Nc2ccccc2F)cc1S(=O)(=O)Nc1ccccc1F 20228077 WFEJJJANIYGAQS-UHFFFAOYSA-N 484.502 3.584 0 50 JHAA CCOC(=O)N1CCC(NC(=O)c2ccc(-c3ccc(SC)cc3)nc2N2CCC(O)CC2)CC1 20453043 FUSJBFGULHVXOD-UHFFFAOYSA-N 498.649 3.782 0 50 JHAA O=C1OCC2=C1[C@H](c1ccc(Cl)cc1)NC(=O)N2CC(=O)N1CCC(Cc2ccccc2)CC1 169757890 LFGLHHQAKLTSOC-DEOSSOPVSA-N 479.964 3.699 0 50 JHAA C[C@@H]1CCC[C@@H](C)N1C(=O)CN1Cc2ccccc2C[C@H]1C(=O)NCCc1ccc(F)cc1 239761814 CKOASFLVIVZRQV-FHAGJXEFSA-N 451.586 3.701 0 50 JHAA CC(C)[C@H](NC(=O)CO/N=C1/C=C2CC[C@@H]3[C@@H]4CC[C@H](O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1)C(=O)O 257372830 LTZTXAMQQZBEQH-LERGKDNGSA-N 460.615 3.908 0 50 JHAA Cn1c([C@H]2CCCN2C(=O)CN2C(=O)N[C@](C)(c3ccc4ccccc4c3)C2=O)nc2ccccc21 743653626 RTNGOUWRCCGXIK-QDPGVEIFSA-N 481.556 3.857 0 50 JHAA CNC(=O)c1ccc(NC(=O)N2C[C@@H](NC(=O)OC(C)(C)C)[C@H](c3ccc(OC)cc3)C2)c(C)c1 1875311132 OBZMYUOTNRTSCP-RBBKRZOGSA-N 482.581 3.888 0 50 JHAA COC(=O)c1c(N2CCC([C@@H]3CCCN(C(=O)[C@@H]4CCC[C@@H]4C)C3)CC2)nnc2c1CCC2 1875336728 LTHWBTZCECTXNQ-DFQSSKMNSA-N 454.615 3.643 0 50 JHAA C[C@]1(CNc2c(Cl)cccc2S(=O)(=O)NC[C@H]2CCCc3ccccc32)CCNC1=O 1875343343 YBJZIIXIPBPHQT-UZUQRXQVSA-N 462.015 3.677 0 50 JHAA CCc1ccccc1NC(=O)[C@H](OC(=O)c1ccccc1)[C@@H](OC(=O)c1ccccc1)C(=O)O 1782182 FEGRICRXWLLHQI-FGZHOGPDSA-N 461.470 3.723 0 50 JHAA Cc1cc(C)c(S(=O)(=O)N(C)CC(=O)N2CCN(c3cc(Cl)ccc3C)CC2)c(C)c1 2840711 INFNALNPQIRLSQ-UHFFFAOYSA-N 464.031 3.543 0 50 JHAA Cc1ccc(Cl)cc1N1CCN(C(=O)c2cccn2-c2nnc(N3CCCC3)s2)CC1 8600448 DWLICEXLXSKWTE-UHFFFAOYSA-N 457.003 3.853 0 50 JHAA COc1ccccc1C(=O)Nc1nnc(SCC(=O)NCCOc2ccc(Cl)cc2)s1 9014208 ZABSDWCKPYJRJZ-UHFFFAOYSA-N 478.983 3.740 0 50 JHAA CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(C(C)C)cc3)c(=O)n2[C@@H]1c1cccs1 9046625 XVHCNJUTOKNWOW-UBXANZILSA-N 452.601 3.983 0 50 JHAA CC(=O)N[C@H](C(=O)NCc1nc(-c2cccc(NC(=O)c3cc(C)oc3C)c2)oc1C)C(C)C 11963603 JGZQITMCWREUAO-QFIPXVFZSA-N 466.538 3.889 0 50 JHAA O=C(Nc1cccc(C(=O)O)c1)/C(=C\c1ccc2c(c1)OCO2)NC(=O)c1ccc(Br)o1 13130272 KCEWLHBSIZVCNI-OVCLIPMQSA-N 499.273 3.879 0 50 JHAA Cc1nc2ccccc2nc1CN1CCC([C@@]2(C)NC(=O)N(Cc3ccc(F)cc3)C2=O)CC1 14966650 XQXSANIVRZGUME-AREMUKBSSA-N 461.541 3.800 0 50 JHAA COCCN1C(=O)N[C@@](Cc2cccc(OC)c2)(C2CCN(Cc3cccc(Cl)c3)CC2)C1=O 14992306 QNLVCZVGJMITJY-SANMLTNESA-N 486.012 3.740 0 50 JHAA Cc1nonc1CNC(=O)COc1ccc(-c2csc3ccccc23)cc1CN1CCOCC1 20600887 XSJMDMYADMGWOS-UHFFFAOYSA-N 478.574 3.787 0 50 JHAA Cc1ccc(Cl)cc1S(=O)(=O)N1CCN(S(=O)(=O)c2cc(Cl)ccc2C)[C@@H](C)C1 22229294 ZTTSPDVPZLUNCM-HNNXBMFYSA-N 477.435 3.694 0 50 JHAA Cc1ccc(C(=O)COC(=O)[C@H](Cc2ccccc2)N2C(=O)[C@H]3[C@H]4C=C[C@@H]([C@H]5C[C@H]54)[C@H]3C2=O)cc1C 239322002 JALYVXUMHFSSJN-YAWGCKLZSA-N 483.564 3.694 0 50 JHAA Cc1ccc2c(c1)[C@]1(C(=O)N2)[C@@H]2C(=O)N(c3cc(Cl)cc(Cl)c3)C(=O)[C@H]2[C@@H]2CCCN21 252517927 VGEHIZAWOWIWDW-KEXUJGGDSA-N 456.329 3.733 0 50 JHAA CC(C)n1nc(CC(=O)N2CCCC3=C[C@H]4C[C@@H](CN5CCCC[C@H]45)[C@@H]32)c2ccccc2c1=O 253414010 WFJPDQLFFXTXBG-UMLWDEEUSA-N 460.622 3.942 0 50 JHAA biogenic O=C(Nc1cc(Cl)cc(Cl)c1)[C@@H]1CCCN1C(=O)C1(n2cc(-c3cnsc3)nn2)CC1 1875354370 FUTMIGJDEGPERJ-KRWDZBQOSA-N 477.377 3.827 0 50 JHAA Cc1ccc(OCC(=O)NS(=O)(=O)c2csc(-c3ccccc3)n2)c2c1[C@H](C)CC2=O 1875362848 WDGIKFUCPBGPPE-CQSZACIVSA-N 456.545 3.692 0 50 JHAA O=C(NCCOCCn1cc(-c2cc(F)c(F)cc2F)nn1)C(F)(F)/C=C/c1ccccc1 2325870665 JRIOTAVAFGWSQT-VOTSOKGWSA-N 466.410 3.844 0 50 JHAA CC(=O)Oc1cc(OC(C)=O)cc(N2C(=O)[C@@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)c1 1139463 CGQLMODIELVUCP-CVQXOBEKSA-N 467.477 3.934 0 50 JHAA COc1ccccc1O[C@H](C)C(=O)Nc1sc2c(c1C(=O)NC[C@H]1CCCO1)CCCC2 1151867 AYNXITSLZKVIBI-HZPDHXFCSA-N 458.580 3.950 0 50 JHAA Cc1cccc(C(=O)Nc2nc3c(s2)C(=O)C[C@H](C(=O)N(C)Cc2csc(C)n2)C3)c1 11880358 CJHPCZVICOPGNO-OAHLLOKOSA-N 454.577 3.872 0 50 JHAA COc1cccc(CN2CCC3(CC2)C[C@H]3C(=O)N2CCN(Cc3cccs3)CC2)c1OC 11976826 YFDSPPQAZOEQPY-QFIPXVFZSA-N 469.651 3.712 0 50 JHAA COc1cc(C(=O)NC[C@H]2Cc3cc(-c4cncnc4)cc(Cl)c3O2)cc(OC)c1OC 11981254 XAEBHIVWFNNYNN-QGZVFWFLSA-N 455.898 3.556 0 50 JHAA O=S(=O)(NCCOC12CC3CC(CC(C3)C1)C2)c1ccc2oc3cc(-n4cnnn4)ccc3c2c1 12375241 PFZMWSAEGNIUOG-UHFFFAOYSA-N 493.589 3.825 0 50 JHAA COc1ccccc1-n1c(=O)n(CC(=O)Nc2cccc(SC)c2)c(=O)c2c(C)cc(C)nc21 12446454 NAIKAPWIQFCTIS-UHFFFAOYSA-N 476.558 3.533 0 50 JHAA COC(=O)c1c(NC(=O)Cc2ccccc2)c2cc(N[C@H](C)CCO)cnc2n1CC(C)C 14542152 HIQWAAQVBFZDES-QGZVFWFLSA-N 452.555 3.843 0 50 JHAA Cc1occc1C(=O)Nc1nc2c(s1)C(=O)C[C@@H](C(=O)NCC1(c3ccccc3)CCOCC1)C2 14884552 MOZDDBNJACUMKG-KRWDZBQOSA-N 493.585 3.907 0 50 JHAA COc1ccc(OC)c(CN(C)Cc2nnc(SCc3ccccn3)n2C[C@@H]2CCCO2)c1 14977711 JKSWHHAFHDUCLU-NRFANRHFSA-N 469.611 3.794 0 50 JHAA CCN(CC)[C@@H]1CCN(C(=O)c2cnn(-c3nccc(-c4cc(OC)ccc4OC)n3)c2C2CC2)C1 15006133 IWBAWPAAYHPJAV-LJQANCHMSA-N 490.608 3.780 0 50 JHAA Cc1c(C(=O)N(CCO)Cc2ccccc2)sc2ncnc(NCc3ccc4c(c3)OCO4)c12 15008902 GYRHCMJFZCZPTG-UHFFFAOYSA-N 476.558 3.975 0 50 JHAA CCC[C@@]1(C2CCN(C(=O)c3ccc4[nH]c(C)nc4c3)CC2)NC(=O)N(Cc2ccco2)C1=O 19745100 ZOBKDKYUQKKCCQ-VWLOTQADSA-N 463.538 3.607 0 50 JHAA COc1ccc(NC(=O)CSc2nnc(COc3ccccc3F)n2C[C@@H]2CCCO2)cc1 20249311 SBILUMJNPNYKSR-SFHVURJKSA-N 472.542 3.915 0 50 JHAA C[C@]1(c2cccc(-c3nc(-c4cccc(Cn5cnc6ccccc65)c4)no3)c2)NC(=O)NC1=O 904491468 WEXWJDLOKFCLII-AREMUKBSSA-N 464.485 3.856 0 50 JHAA COc1ccc([C@]2(C)NC(=O)N(CC(=O)NC[C@H]3CC4c5ccccc5C3c3ccccc34)C2=O)cc1 917369644 NKPFWVVHBLGOFC-KLFKNREGSA-N 495.579 3.876 0 50 JHAA C[C@@H](NC(=O)N1CCc2c(CC(N)=O)cccc2C1)c1cccc(NC(=O)c2ccccc2)c1 1220846426 FKECJBBPSAWKDQ-GOSISDBHSA-N 456.546 3.796 0 50 JHAA O=S(=O)(c1ccccc1C(F)(F)F)N1CCC(c2nc(-c3cccn4ccnc34)no2)CC1 2325850087 LPJYXIXENAOFLQ-UHFFFAOYSA-N 477.468 3.971 0 50 JHAA CCc1ccc(NC(=O)CSc2nc3cc(C(=O)OC)ccc3c(=O)n2C[C@@H]2CCCO2)cc1 8801956 SOLQRAUDSQWCBR-IBGZPJMESA-N 481.574 3.655 0 50 JHAA COC(=O)c1c(OC2Cc3ccccc3C2)cc(=O)n2c1CCN(CCCc1ccccc1)CC2 11881146 UXPNQZGEGWRQJB-UHFFFAOYSA-N 472.585 3.672 0 50 JHAA COc1cccc(-c2cc3c(c(OC)c2)OCCN(S(=O)(=O)c2ccc(F)c(F)c2)C3)n1 11913655 WRXAVRLBUPPWPZ-UHFFFAOYSA-N 462.474 3.627 0 50 JHAA CC(C)C[C@H](NC(=O)c1ccco1)c1nnc2n1CCN(Cc1ccc3ncccc3c1)CC2 12247869 FXDKJOPHHCKALJ-QFIPXVFZSA-N 458.566 3.995 0 50 JHAA CCn1ncc(-c2ccnc3c(C(=O)N4c5cc(C)nn5[C@@H](C(F)(F)F)C[C@H]4C)cnn23)c1C 13644754 MDIJLCTXLIHOKW-FZKQIMNGSA-N 472.475 3.968 0 50 JHAA CCNC(=O)c1cn(C2CCCC2)cc(C(=O)NCc2ccc(OC(F)(F)F)cc2)c1=O 14954097 VHGYZHJUELAQRS-UHFFFAOYSA-N 451.445 3.542 0 50 JHAA COCc1c(C(=O)N[C@@H](c2cccnc2)C(F)(F)F)cnn1-c1nccc(-c2ccccc2OC)n1 14982493 CNHIYORGVGOGTE-NRFANRHFSA-N 498.465 3.913 0 50 JHAA CCOC(=O)c1sc(NC(=O)CSc2nc(Cc3ccccc3)n[nH]2)c(C(=O)OCC)c1C 15019372 FYFPGPNXRYPIBH-UHFFFAOYSA-N 488.591 3.850 0 50 JHAA COc1cc2c(cc1OC)[C@@H](c1ccccc1)N(CN1C(=O)N[C@](C)(c3ccco3)C1=O)CC2 230017101 YJZDCXLTNMCWIF-ZEQKJWHPSA-N 461.518 3.669 0 50 JHAA O=C(Nc1ccc2c(c1)OCCCO2)[C@@H]1C[C@H]2CCCC[C@H]2N1S(=O)(=O)c1ccccc1 242324431 ZBFCFONVTXFTDK-UIFIKXQLSA-N 456.564 3.808 0 50 JHAA Cc1c(C)[n+]([O-])c([C@H](c2cccc3cccnc23)C2C(=O)OC(C)(C)OC2=O)n1Cc1ccccc1 263587920 MVRQFUGISMDYLR-JOCHJYFZSA-N 485.540 3.919 0 50 JHAA COc1ccc(-c2nc(-c3cn(CC(=O)O)c4ncccc34)[nH]c2-c2oc(C)cc(=O)c2O)cc1 1772491551 ZFCNYLGQRSKBCL-UHFFFAOYSA-N 472.457 3.821 0 50 JHAA COc1c(F)cccc1C(=O)N1CCCC[C@@H]1Cc1cn([C@H](Cc2ccccc2)C(=O)O)nn1 1875356321 TZKUEYJVNOHYBN-DENIHFKCSA-N 466.513 3.532 0 50 JHAA CN1C(=O)COc2ccc(C(=O)COc3cc(O)c4c(=O)cc(-c5ccccc5)oc4c3)cc21 2084329456 ICJBRDVZJWYTQA-UHFFFAOYSA-N 457.438 3.783 0 50 JHAA CC1(C)C[C@@H](n2c(SCC(N)=O)nc3c(c2=O)C2(CCCC2)Cc2ccccc2-3)CCO1 857342 NFYFMGCKBREUMD-KRWDZBQOSA-N 453.608 3.986 0 50 JHAA COc1ccc(CNC(=O)CN(Cc2ccccc2F)S(=O)(=O)c2ccc(Cl)cc2)cc1 1163069 XMTJFSVVDSGLIW-UHFFFAOYSA-N 476.957 3.995 0 50 JHAA CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(C)cc3)c(=O)n2[C@H]1c1ccc(Cl)cc1 8915543 RIDQZAVLPVLPQE-YMFQVDJJSA-N 452.963 3.760 0 50 JHAA Cc1c(CN2CCC([C@@]3(Cc4ccccc4Cl)NC(=O)N(CC4CC4)C3=O)CC2)cnn1C 12135661 LEWDXUMNJFYKFC-RUZDIDTESA-N 470.017 3.537 0 50 JHAA Cc1ccc(OC[C@H]2C[C@@H](C(=O)NCC[C@H]3CCCN3C)CN(Cc3c[nH]c4ccccc34)C2)cn1 14542794 HCMLXHAQYMYZIX-JBRSBNLGSA-N 489.664 3.989 0 50 JHAA Cc1nc(C(=O)NC[C@@H]2CCC3(CCN(C[C@H](C)Cc4ccc5c(c4)OCO5)CC3)O2)cs1 14881937 ZROVEYVMCXRIAY-XLIONFOSSA-N 471.623 3.802 0 50 JHAA CCOc1ccc(NC(=O)C[C@@H]2C(=O)N(c3ccc(OCC)cc3)C(=S)N2C2CC2)cc1 15919330 QHFGIORADKHJHQ-OAQYLSRUSA-N 453.564 3.977 0 50 JHAA COc1cccc(Cn2c3c(cc(-c4ccccc4)c2=O)CN(C(=O)c2cnccn2)CC3)c1 20865321 KYFNYQMFQHQNSS-UHFFFAOYSA-N 452.514 3.561 0 50 JHAA COc1ccc(CCC(=O)N2CCN(C(=O)c3ccc(-n4cnc5ccccc54)cc3)CC2)cc1 109211643 PEGBUJHGLBYBFJ-UHFFFAOYSA-N 468.557 3.951 0 50 JHAA COc1ccc([C@@H]2[C@@H]3C(=O)N(c4ccc(OC)cc4)C(=O)[C@@H]3ON2c2ccc(OC)cc2)cc1 137704223 SGZMIGCRNWUUFO-RBZQAINGSA-N 460.486 3.764 0 50 JHAA Cc1ccc([C@@H]2Cn3cnc(C(=O)N4CCC(C(=O)NCc5ccccc5)CC4)c3CO2)cc1 169758909 WQCUTEKAOSONCT-DEOSSOPVSA-N 458.562 3.632 0 50 JHAA CC[C@@]1(c2ccccc2)NC(=O)N(NC(=O)CN2CCc3sccc3[C@H]2c2cccs2)C1=O 241809970 SCASHLXULGMJER-URXFXBBRSA-N 480.615 3.646 0 50 JHAA O=c1c2c(CO)c(-c3ccc(F)cc3)nn2ccn1Cc1nc(-c2ccc(C(F)(F)F)cc2)no1 263618865 VWPWVESIFLOWEF-UHFFFAOYSA-N 485.397 3.912 0 50 JHAA O=C(CNC(=O)c1ccc(C(F)(F)F)cc1)Nc1ccc(NC(=O)CN2CCCCCC2)cc1 495407716 LAXXGOBLUKSBTG-UHFFFAOYSA-N 476.499 3.888 0 50 JHAA COc1ccc(C(=O)N2CCC[C@H](C(=O)NC[C@@H](CO)c3ccc(F)cc3)C2)c2ccccc12 1875309485 YZVCNTNDMSXTHD-PMACEKPBSA-N 464.537 3.732 0 50 JHAA CC(C)[C@@H](NS(=O)(=O)c1csnc1-c1cccc(C(F)(F)F)c1)c1nc(-c2nc[nH]n2)no1 1875316292 GUNRVEVNOZGHTH-CYBMUJFWSA-N 499.500 3.673 0 50 JHAA Cc1cc(F)cc(C(=O)N2CCN(C(=O)c3ccc(C4(O)COC4)cc3)C[C@@H]3CCCC[C@@H]32)c1 2325871667 UNLMDQVQKLOPQJ-RDPSFJRHSA-N 466.553 3.509 0 50 JHAA CCn1c(SCC(=O)Nc2ccccc2F)nnc1[C@H](C)NC(=O)c1ccc(OC)cc1 1067031 JFPLFOVPSAYXLU-AWEZNQCLSA-N 457.531 3.668 0 50 JHAA O=C1C[C@H](N(Cc2ccco2)C(=S)NCCc2ccccc2)C(=O)N1c1ccc(F)cc1 1220917 LIELUIGEIUXYLY-NRFANRHFSA-N 451.523 3.670 0 50 JHAA COc1ccc(CCNC(=O)CN(Cc2cccc(C)c2)S(=O)(=O)c2ccc(C)cc2)cc1 2829760 OPSHQGCETQHJGC-UHFFFAOYSA-N 466.603 3.862 0 50 JHAA CC(C)CC[C@@]1(C2CCN(C(=O)/C=C/c3ccccc3Cl)CC2)NC(=O)N(CCN(C)C)C1=O 11783651 PEHCRMPCMBTMOI-OGJPMFGRSA-N 489.060 3.880 0 50 JHAA Cc1ccc(CN2C[C@H](Sc3nc(C)cc(C)n3)C[C@H]2C(=O)N2CCCN(C)CC2)c(C)c1 11881936 CPVMRIODKCIWSQ-RPWUZVMVSA-N 467.683 3.610 0 50 JHAA COc1cccc(CCNC(=O)[C@H]2CC23CCN(C(=O)c2ccc4nc(C)c(C)nc4c2)CC3)c1 12037119 BANODHUGUMEMND-HSZRJFAPSA-N 472.589 3.856 0 50 JHAA COc1cccc(CN2C(=O)N[C@](C)(C3CCN(C/C=C/c4ccccc4)CC3)C2=O)c1OC 12040690 RFXMAJJOESIKEN-HWOQGQEBSA-N 463.578 3.940 0 50 JHAA Cc1ccc(C[C@@]2(CCC(=O)N3CCCN(Cc4cccc(F)c4)CC3)CCC(=O)N2)cc1 12133973 LQUOWWIDSIJFJL-MHZLTWQESA-N 451.586 3.840 0 50 JHAA CCOC(=O)c1sc(N(C(=O)c2cnn3c(-c4cnn(CC)c4C)ccnc23)C2CC2)nc1C 13644676 WBQVSSKIXISZAB-UHFFFAOYSA-N 479.566 3.672 0 50 JHAA COc1cccc(C[C@]2(C3CCN(Cc4nccs4)CC3)NC(=O)N(C3CCCC3)C2=O)c1 14882059 UEFDECJQVVRVLZ-RUZDIDTESA-N 468.623 3.840 0 50 JHAA COc1cccc(C[C@H](C2CCN(C(=O)/C=C/c3ccccn3)CC2)N(C)C(=O)C2CCOCC2)c1 14886400 FOHWRWQFYSCHDJ-PCUWGRHASA-N 491.632 3.838 0 50 JHAA Cc1csc([C@@H](C)N(C)C(=O)C[C@@]2(c3ccccc3C)CC(=O)N(Cc3cccnc3)C2=O)n1 14887958 QIPRGWHYKCSCTP-BCHFMIIMSA-N 476.602 3.962 0 50 JHAA Cc1ccccc1C[C@H](C1CCN(C(=O)[C@H](C)Oc2ccccc2)CC1)N(C)C(=O)Cn1cccn1 14958756 QZACCVZZNBMXRH-WNCULLNHSA-N 488.632 3.967 0 50 JHAA CC(=O)Nc1cc(C(=O)N[C@@H](C)Cc2cncs2)cc2ncn(Cc3ccc(F)cc3)c12 14990950 LDZXUURELIYTPX-AWEZNQCLSA-N 451.527 4.000 0 50 JHAA CCOc1ccc2nc(N3CCC[C@@H]3C(=O)N3CCC(OCc4cccnc4)CC3)nc(C)c2c1 14996045 UDBGAKKXWZRNHR-RUZDIDTESA-N 475.593 3.909 0 50 JHAA COc1ccc(C(=O)N[C@H](C)c2nnc(SCc3ccccc3C)n2C)c(OC)c1OC 15005298 FDEQBGSOCNWIIT-OAHLLOKOSA-N 456.568 3.933 0 50 JHAA COC(=O)c1ccc(CN2CC[C@H](N3CCN([C@H]4CCc5ccccc5C4)CC3)CCC2=O)cc1 19938888 TVZFFLROFCOLCE-SXOMAYOGSA-N 475.633 3.529 0 50 JHAA Cc1onc(-c2ccccc2Cl)c1C(=O)NC(=S)N1CCN(C(=O)OC(C)(C)C)CC1 20294698 QIWXDEQJQFVHJG-UHFFFAOYSA-N 464.975 3.871 0 50 JHAA CO[C@@H]1[C@H](OC(=O)/C=C/C=C/C=C/C=C/C(=O)O)CC[C@]2(CO2)[C@@H]1[C@]1(C)O[C@@H]1CC=C(C)C 28523166 NGGMYCMLYOUNGM-BUCFELDBSA-N 458.551 3.915 0 50 JHAA biogenic,in-vitro O=C(c1ccccc1)[C@@H]1[C@@H](c2ccc(Br)cc2)NC(=S)N[C@@]1(O)C(F)(F)F 170591591 VHFJHWDMMMTMKN-VBQJREDUSA-N 459.287 3.718 0 50 JHAA Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3cnc4c(cnn4[C@@H](C)C4CC4)c3)cc2)nc(C)n1 1875258300 VBLAPOBAZKDXRR-HNNXBMFYSA-N 491.577 3.862 0 50 JHAA O=C(c1ccc(C2CC2)o1)N1C[C@@H]2C[C@H]1CN2C(=O)[C@H]1COc2c(Br)cccc2C1 2325828968 XAEPGEYDLWXFHF-IKGGRYGDSA-N 471.351 3.596 0 50 JHAA COCCCNC(=O)c1c(NC(=O)[C@H](C(C)C)N2C(=O)c3ccccc3C2=O)sc2c1CCCC2 2680358 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KGQQCEIRJFESLV-UHFFFAOYSA-N 484.468 3.754 0 50 JHAA COc1cc(C(=O)N[C@H]2CCN(c3cc(-c4ccc(Cl)cc4)n[nH]3)C2)cc(OC)c1OC 169753778 IYXZUSKGOKBOTN-KRWDZBQOSA-N 456.930 3.765 0 50 JHAA CCc1ccc2c(c1)[C@]1(C(=O)N2)[C@@H]2C(=O)N(c3cccc(C(F)(F)F)c3)C(=O)[C@H]2[C@@H]2CCCN21 245328578 VJQHKCKUOBNWGP-AZXNSQLWSA-N 469.463 3.699 0 50 JHAA Cc1ccc2c(c1)[C@]1(C(=O)N2)[C@@H]2C(=O)N(c3cc(Cl)ccc3Cl)C(=O)[C@H]2[C@H]2CCCN21 252517201 BWYQYIZSZDPTBN-ZQDYSYBYSA-N 456.329 3.733 0 50 JHAA C[C@]1(c2ccc3ccccc3c2)NC(=O)N(CC(=O)N2CCC[C@H](c3nc4ccccc4[nH]3)C2)C1=O 1317946209 LIDFFRMAFPHPMO-WTYVLRPYSA-N 481.556 3.889 0 50 JHAA COc1cc(C(=O)O)cc(NS(=O)(=O)c2cnc(-c3cccc(Br)c3)s2)c1O 2325880131 VUDBYBKMIIASLP-UHFFFAOYSA-N 485.337 3.786 0 50 JHAA CCOC(=O)c1ccc(NC(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccccc2)cc1 829731 JGNFSPIYXCOTRW-UHFFFAOYSA-N 456.495 3.836 0 50 JHAA CCOC(=O)c1c(NC(=O)[C@H]2CC(c3cccc(Br)c3)=NO2)sc(C(=O)OC)c1C 1126323 ANWZIMOIPBWZKY-CQSZACIVSA-N 495.351 3.914 0 50 JHAA Cc1cc(C)c(S(=O)(=O)N2CCN(S(=O)(=O)c3c(C)cc(C)cc3C)[C@@H](C)C2)c(C)c1 11566446 JPVWRTSCNIJBCX-NRFANRHFSA-N 464.653 3.621 0 50 JHAA Cc1occc1C(=O)Nc1cccc(-c2nc(CNC(=O)c3cnc4ccccn4c3=O)c(C)o2)c1 11995843 ZCJUGNBMKFDLFP-UHFFFAOYSA-N 483.484 3.742 0 50 JHAA COCc1c(C(=O)N2CCN(c3ccccc3O)CC2)cnn1-c1ncc(C)c(-c2cccs2)n1 12078558 GBRNNAMCKGZJCX-UHFFFAOYSA-N 490.589 3.514 0 50 JHAA CN(C)CCCNC(=O)[C@@H]1C[C@H](COc2cccc(C(F)(F)F)c2)CN(Cc2ccc(O)cc2)C1 14533082 URWAMEBPFCIGDI-LEWJYISDSA-N 493.570 3.996 0 50 JHAA CCOC(=O)[C@@H]1CCCN(C(=O)c2cnn(-c3nccc(-c4ccccc4OC)n3)c2C2CC2)C1 14981690 IIZRZWNLSOLTOH-GOSISDBHSA-N 475.549 3.631 0 50 JHAA CC(=O)N[C@H](C(=O)NC[C@H]1Cc2cc(-c3cccc(OC(F)(F)F)c3)ccc2O1)C(C)C 14987060 ICTSYGMVNVTPHL-CTNGQTDRSA-N 450.457 3.833 0 50 JHAA Cc1oc(-c2cccc(NC(=O)CC(C)C)c2)nc1CNC(=O)Cn1nc(C)c2ccccc2c1=O 15067452 TUXLQFVUYZIFDX-UHFFFAOYSA-N 487.560 3.969 0 50 JHAA CS(=O)(=O)Nc1ccccc1C1=NN(S(=O)(=O)c2ccccc2)[C@H](c2ccc(F)cc2)C1 225498341 JKMSKOPWUYYNLX-QFIPXVFZSA-N 473.551 3.737 0 50 JHAA O=C1[C@@H]2[C@@H]3CCCN3[C@]3(C(=O)Nc4ccc(F)cc43)[C@H]2C(=O)N1c1ccc(Cl)c(Cl)c1 227300446 GULCWEGUJSEAEC-FBAVSBLXSA-N 460.292 3.564 0 50 JHAA CSCC[C@@H](NC(=O)[C@@H](CC(C)C)N1Cc2ccccc2C1=O)c1nnc2ccccn12 252570807 XGZMAEMJBHJNTI-WOJBJXKFSA-N 451.596 3.710 0 50 JHAA CN(C)S(=O)(=O)N1C[C@H]2CN(Cc3ccc(Cl)s3)C[C@]2(CCc2ccccc2)C1 1772811062 NUBUJVJJXLAIPD-WIYYLYMNSA-N 454.061 3.575 0 50 JHAA COC(=O)c1nc2c(c(N3CCC4(CCN(C(=O)C5(C)C(C)(C)C5(C)C)CC4)C3)n1)CCC2 1875338201 PNZXOOYKCMDQKP-UHFFFAOYSA-N 454.615 3.643 0 50 JHAA C[C@@H](c1ccccc1)[C@@H](NC(=O)c1cc2ccccc2n1Cc1cn(CCCF)nn1)C(=O)O 1875353613 AAZGKTABBCIYFF-GAJHUEQPSA-N 463.513 3.627 0 50 JHAA Cc1ccc(S(=O)(=O)N(CC(=O)NCc2cccnc2)c2cccc(Br)c2)cc1 656746 CTHDERMGTIKKIQ-UHFFFAOYSA-N 474.380 3.664 0 50 JHAA CCN(c1ccccc1)c1nc(N(CC)c2ccccc2)nc(-n2nnc(C(=O)OC)c2C)n1 1424581 LVWPUGVEEIJGME-UHFFFAOYSA-N 458.526 3.863 0 50 JHAA CCOc1cccc(C2C(C(=O)OC)=CN(Cc3ccc4c(c3)OCO4)C=C2C(=O)OC)c1 2844244 LZGLYWYXRDHAHR-UHFFFAOYSA-N 451.475 3.527 0 50 JHAA O=C1CN(C(=O)[C@@H]2C[C@H]2c2ccccc2)C[C@H](OCc2ccncc2)CN1CCc1ccccc1 14531147 YGUBQUDOXHWEPW-KWXIBIRDSA-N 469.585 3.684 0 50 JHAA Cc1c(NC(=O)c2ccc(NS(=O)(=O)c3ccccc3)cc2)c(=O)n(-c2ccccc2)n1C 15919226 BGPJXZOWDZVKAR-UHFFFAOYSA-N 462.531 3.538 0 50 JHAA Cc1ccc(S(=O)(=O)N2CCC(c3nc(-c4ccc(I)o4)no3)CC2)cc1 1857799743 YJPWMQNQHKZIHY-UHFFFAOYSA-N 499.330 3.811 0 50 JHAA Cc1ccc(O)c(C(=O)Nc2nc(CC(=O)NCc3ccc(N=c4cc[nH]cc4)cc3)cs2)c1 2325879477 WTNVUTNEPCFFIX-UHFFFAOYSA-N 473.558 3.829 0 50 JHAA O=C1CC[C@H](N2Cc3cc(NC(=O)N4CC[C@@H](C(F)(F)F)c5ccccc54)ccc3C2=O)C(=O)N1 2325901498 IOGJBYYOSBIOMO-MJGOQNOKSA-N 486.450 3.536 0 50 JHAA CCOC(=O)c1c(N)n(-c2ccc(C)c(S(=O)(=O)N3CCCCC3)c2)c2nc3ccccc3nc12 636187 GBDLVFQMASHHIR-UHFFFAOYSA-N 493.589 3.816 0 50 JHAA Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccccc3I)cc2)no1 840962 WCQAWJKVRWWJQM-UHFFFAOYSA-N 483.287 3.641 0 50 JHAA Cc1ccc(OCC(=O)OCCN(C2=NS(=O)(=O)c3ccccc32)c2ccccc2)cc1 1137006 ASMLBXFVWINZEG-UHFFFAOYSA-N 450.516 3.573 0 50 JHAA O=C(CCCN1C(=O)c2ccccc2C1=O)Nc1sc2c(c1C(=O)NC[C@@H]1CCCO1)CCCC2 1466156 VZWRXHPFYRSENU-INIZCTEOSA-N 495.601 3.551 0 50 JHAA O=C(Nc1nnc(SCC(=O)N2CCN(c3ccccc3)CC2)s1)c1ccccc1Cl 9090022 LHASVRAGYUHWSQ-UHFFFAOYSA-N 474.011 3.885 0 50 JHAA O=C1[C@@H]2ON(c3ccccc3)[C@H](c3ccc(F)cc3)[C@H]2C(=O)N1c1ccc(N2CCOCC2)cc1 11582448 KYAWFPFVPGVLAR-UBFVSLLYSA-N 473.504 3.713 0 50 JHAA CCOC(=O)[C@H]1CCCN(C(=O)c2cc(NC(=O)c3ccccc3OC)c3c(c2)nc(CC)n3C)C1 11790026 HMSIBNNHNDIHDS-KRWDZBQOSA-N 492.576 3.812 0 50 JHAA O=C(NC1CCCCCCC1)c1cn(C[C@H]2CCCO2)cc(C(=O)NC2Cc3ccccc3C2)c1=O 11966546 LPCUECFVGPKDSW-XMMPIXPASA-N 491.632 3.767 0 50 JHAA COC(=O)c1cc(CNC(=O)CCn2ccc(C)n2)cc(NC(=O)c2cccc(C(F)(F)F)c2)c1 12163119 QKKYHCTVIBYUNN-UHFFFAOYSA-N 488.466 3.956 0 50 JHAA COC(=O)c1c(NC(=O)[C@H]2CCOC2)c2cc(N[C@H](C)CCO)cnc2n1CCCc1ccccc1 14538729 DXUWIUDXBHYVAU-QUCCMNQESA-N 494.592 3.614 0 50 JHAA CCOC(=O)c1nn(CCc2ccccc2)c2c1CN(C(=O)c1ccccc1-c1ncc[nH]1)CC2 14539369 MCMCPOUWKONHTJ-UHFFFAOYSA-N 469.545 3.891 0 50 JHAA CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)NCc1nc(N3CCCC3)c3cc(Cl)ccc3n1)C(=O)C2 14965705 FKSCHLANYGTLMQ-IQMFZBJNSA-N 477.030 3.698 0 50 JHAA O=C1CC[C@@](CCC(=O)N2CCN(c3nc4ccccc4s3)CC2)(Cc2cccs2)N1 14970332 UNSXCTHZSJUEKX-HSZRJFAPSA-N 454.621 3.678 0 50 JHAA CCC[C@]1(C2CCN(C(=O)CC3=CCCCC3)CC2)NC(=O)N(CC[C@@H]2CCCN2C)C1=O 14987888 YTFCDJFZKCAWPL-BKMJKUGQSA-N 458.647 3.691 0 50 JHAA COc1ccc(CN2C(=O)c3cccc(N4CCN(Cc5cccc(C)n5)CC4)c3C2=O)cc1 15008028 DTCZBEAJIIVAIU-UHFFFAOYSA-N 456.546 3.517 0 50 JHAA COc1ccc(OC)c(N(CC(=O)Nc2ccc(OCc3ccccc3)cc2)S(C)(=O)=O)c1 15822978 PJQSXFYFRCICQI-UHFFFAOYSA-N 470.547 3.688 0 50 JHAA O=S(=O)(Nc1ccc(-c2cn3cccnc3n2)cc1)c1ccc(I)cc1 16448827 KWVVSPNJWVRWLY-UHFFFAOYSA-N 476.299 3.802 0 50 JHAA COc1ccc(OC)c(NC(=S)Nc2ccc(S(=O)(=O)NCc3ccccc3)cc2)c1 20228994 WMHJTZZLVJWLLH-UHFFFAOYSA-N 457.577 3.991 0 50 JHAA COc1ccc2[nH]c3c(c2c1)CCC[C@H]3NC(=O)CC[C@@H]1N=C(O)N(Cc2ccccc2)C1=O 252493452 NCGGWHDZXJTKAI-YADHBBJMSA-N 460.534 3.775 0 50 JHAA 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Cc1nc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)nc2c1C(=O)C[C@H](c1cccs1)C2 19913652 IWVSKRTUBMHEDQ-GOSISDBHSA-N 462.575 3.810 0 50 JHAA COC(=O)c1c(OCc2ccc(F)cc2)cc(=O)n2c1CCN(Cc1cccc3cccnc13)CC2 20600364 MZYALBBVIOQBSC-UHFFFAOYSA-N 487.531 3.960 0 50 JHAA COc1cc(NC(=O)C2CCN(C(=O)c3ncn4c3CO[C@@H](c3ccccc3)C4)CC2)cc(OC)c1 169758741 WALRALCHQQDNLF-XMMPIXPASA-N 490.560 3.663 0 50 JHAA CS(=O)(=O)N1CCC(c2nnc3sc(C(c4ccccc4)c4ccccc4)nn23)CC1 951727053 WBMNAJBYBGCMIZ-UHFFFAOYSA-N 453.593 3.505 0 50 JHAA Cc1ccc(-c2nc3nc(-c4ccccc4)nc(N4CCCN(S(C)(=O)=O)CC4)c3o2)cc1 1775977526 VFHRQVMHWYFXPZ-UHFFFAOYSA-N 463.563 3.732 0 50 JHAA CCOc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc3c(c2)OCO3)c2ccccc2)cc1 916233 MHAXKLIWJIYFED-UHFFFAOYSA-N 454.504 3.648 0 50 JHAA Cc1ccc(NC(=O)c2cc(NC(=O)[C@@H]3CC=CC[C@H]3C(=O)O)ccc2N2CCOCC2)cc1 1115823 NMQGWSIHJBGHRW-NHCUHLMSSA-N 463.534 3.689 0 50 JHAA CCN(CC)CCOC(=O)c1ccc(NC(=O)[C@@H](C)NC(=O)C23CC4CC(CC(C4)C2)C3)cc1 8683619 AGNSEYUEAPLBDT-FVFHPELPSA-N 469.626 3.845 0 50 JHAA 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O=C(Nc1ccc(Br)cc1)C1CCC(N2C(=O)[C@H]3[C@H]4C=C[C@H]([C@H]3C2=O)[C@@H]2C[C@@H]42)CC1 239231184 VBUGPBVEQPTLFX-BFLPPAKKSA-N 469.379 4.000 0 50 JHAA COCC(=O)N(C)[C@H](Cc1ccc(F)cc1)C1CCN(Cc2ccc3c(c2)OCCO3)CC1 299793210 HKKYARAJUSJYHX-HSZRJFAPSA-N 456.558 3.525 0 50 JHAA C[C@@]1(c2ccc3ccccc3c2)NC(=O)N(CC(=O)Nc2nc3ccccc3nc2N2CCCC2)C1=O 753019419 LFTDCXJAPBWCGX-NDEPHWFRSA-N 494.555 3.789 0 50 JHAA C[C@]1(c2ccc3ccccc3c2)NC(=O)N(CC(=O)Nc2n[nH]c(-c3ccccc3Cl)n2)C1=O 915646121 ZINCCMKYCAOHAT-XMMPIXPASA-N 474.908 3.684 0 50 JHAA COc1ccc2cc(-c3oc4cc(C)oc(=O)c4c3CC(=O)NC[C@@H]3CCS(=O)(=O)C3)ccc2c1 1848442702 GILFYVYLMYGOQT-INIZCTEOSA-N 495.553 3.617 0 50 JHAA CN(C)C(=O)Nc1cccc(CNC(=O)[C@H]2CCCN2C(=O)c2ccc3ccccc3c2O)c1 1875317577 DNVIJUVBKITXPI-JOCHJYFZSA-N 460.534 3.560 0 50 JHAA O=C(c1sccc1OC(F)F)N1C[C@@H]2C[C@H]1CN2C(=O)c1n[nH]c2ccc(C(F)(F)F)cc12 2325827578 KLPXFKIFFPLKON-QWRGUYRKSA-N 486.422 3.984 0 50 JHAA COC(=O)c1c(NC(=O)CN2C(=O)c3ccccc3C2=O)sc2c1CC[C@H](C(C)(C)C)C2 938634 LCSAKUHGBGTGKZ-ZDUSSCGKSA-N 454.548 3.920 0 50 JHAA O=C(Nc1ccc(I)cc1)c1ccc(OC(=S)N2CCOCC2)cc1 1194444 VLHSOUSYWDWLKW-UHFFFAOYSA-N 468.316 3.539 0 50 JHAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3c(F)cccc3Cl)c(=O)n2[C@@H]1c1ccccc1OC 2259481 DUZGTTRWEACXPV-JAORQVBISA-N 486.952 3.599 0 50 JHAA COc1ccc(CCN2C(=O)N[C@@](C)(C3CCN(C(=O)c4cc5ccccc5n4C)CC3)C2=O)cc1 12134973 GRJBRDDIHQYFKC-NDEPHWFRSA-N 488.588 3.592 0 50 JHAA CN1CCC[C@@H](CNC(=O)c2cc(NCc3ccsc3)cc(S(=O)(=O)NC(C)(C)C)c2)C1 14532762 ODOLHGJMLPIWFV-KRWDZBQOSA-N 478.684 3.509 0 50 JHAA COc1ccc(CN2CCC(n3nccc3NC(=O)[C@H](OC)c3ccccc3)CC2)cc1O 15074696 NBLMHKWAEWIJMU-XMMPIXPASA-N 450.539 3.761 0 50 JHAA COC(=O)c1c(OCc2ccsc2)cc(=O)n2c1CCN(Cc1ccc3cccnc3c1)CC2 19838956 DPSKOQIUCITRHD-UHFFFAOYSA-N 475.570 3.882 0 50 JHAA CCc1ccc2oc(=O)cc(CN3CCN(CC(=O)Nc4cccc(Br)c4)CC3)c2c1 20213163 CPEYQDIOBJPGBA-UHFFFAOYSA-N 484.394 3.874 0 50 JHAA O=C(Cn1cccn1)N1CCC[C@@H](COc2cccc(CN3CCN(c4ccccc4F)CC3)c2)C1 55244501 AINZRORNCBLAFA-XMMPIXPASA-N 491.611 3.662 0 50 JHAA COc1ccc(-c2nn3ccn(Cc4ccc(Br)cc4F)c(=O)c3c2CO)cc1 263617916 QJQMZTHFEVJYMV-UHFFFAOYSA-N 458.287 3.614 0 50 JHAA Cc1ccc(Cl)c(C(=O)N2C[C@@H]3CC[C@@H](NC(=O)c4nn(C)c5ccc(F)cc45)[C@H]3C2)c1 1875326784 JQGQDTFERQPLKR-ADLFWFRXSA-N 454.933 3.955 0 50 JHAA Cc1ccc(CNC(=O)c2cc(C)ccc2S(=O)(=O)NC(=O)Cc2ccc(C)cc2)cc1 1875327174 SVBHFIOYXDOVOK-UHFFFAOYSA-N 450.560 3.589 0 50 JHAA COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)Nc2ccc(OC)cc2OC)cc1 857079 IGNZLABHNAIKSC-UHFFFAOYSA-N 484.574 3.585 0 50 JHAA C[C@H](NC(=O)c1ccccc1Br)c1nnc(SCC(=O)Nc2cccc(F)c2)n1C 1074945 AJNKTSCKGWZEHJ-LBPRGKRZSA-N 492.374 3.939 0 50 JHAA COc1ccc(NC(C)=O)cc1CNC(=O)CSc1nnc(-c2cccnc2)n1-c1ccccc1 1124285 IFKUDJGDCQCRSP-UHFFFAOYSA-N 488.573 3.705 0 50 JHAA COC(=O)CC[C@H]1CN(Cc2ccc(OC)cc2OC)CC[C@H]1N1CCN(c2ccccc2F)CC1 11782804 KFUSFCUYLRLSLJ-SQJMNOBHSA-N 499.627 3.809 0 50 JHAA COCc1c(C(=O)N2CCN(c3ccc(C)cc3C)CC2)cnn1-c1nccc(-c2ccco2)n1 11973713 ZFLZGZQWTBSFHQ-UHFFFAOYSA-N 472.549 3.648 0 50 JHAA Cc1ccccc1[C@@]1(CC(=O)N(CCO)Cc2ccccc2)CC(=O)N(Cc2ccccc2)C1=O 12035392 CJZIAYKHNYRZHS-GDLZYMKVSA-N 470.569 3.603 0 50 JHAA O=C(Cc1ccccc1)NCc1nnc2n1CCN(CC(c1ccccc1)c1ccccc1)CC2 12211571 DCFZZQSMYYOBLX-UHFFFAOYSA-N 465.601 3.827 0 50 JHAA CCOC(=O)N1CCC(N[C@@H]2CCc3c(sc4ncn(Cc5ccc(C)cc5)c(=O)c34)C2)CC1 12453715 KXKRUATYSPKWPD-HXUWFJFHSA-N 480.634 3.883 0 50 JHAA CCn1nc(C(=O)N2CCN(c3ccccc3)CC2)c2c1CCN(C(=O)c1cc(C)ccc1C)C2 14743723 OADFNPUGAYJWMB-UHFFFAOYSA-N 471.605 3.681 0 50 JHAA CC(=O)NCCNC(=O)c1cc(NCc2cccc(C)c2)cc(S(=O)(=O)Nc2ccccc2C)c1 14755690 BUMCKQJIAYOQKP-UHFFFAOYSA-N 494.617 3.582 0 50 JHAA COc1ccccc1CNC(=O)c1c(OC)cc(=O)n2c1CCN(Cc1cccc(Cl)c1)CC2 19229246 DWIBMPXHTHOPCM-UHFFFAOYSA-N 481.980 3.507 0 50 JHAA O[C@H](COc1cccc2ccccc12)CN1CCN(C[C@H](O)COc2cccc3ccccc23)CC1 19904800 LKWBMXGQWBQVQD-UIOOFZCWSA-N 486.612 3.790 0 50 JHAA in-vitro CCS(=O)(=O)Nc1cccc(C2=NN(S(=O)(=O)c3cccc(F)c3)[C@H](c3ccco3)C2)c1 170618181 OAASZDBKUIVIJC-FQEVSTJZSA-N 477.539 3.720 0 50 JHAA O=C(NCCC(=O)N1CCN(Cc2ccc(C(F)(F)F)cc2)CC1)c1ccc(F)cc1Cl 170623638 MNJWCVIYIKCARL-UHFFFAOYSA-N 471.882 3.962 0 50 JHAA CC[C@H](C)[C@H](NC(=O)[C@H]1Cc2c([nH]c3ccccc23)[C@@H]2c3ccccc3C(=O)N21)C(=O)NCC(C)C 252536371 IHPQBGLGZYQLPV-NATFPCROSA-N 486.616 3.941 0 50 JHAA CCOC(=O)c1c(NC(=O)CNC2(c3ccc(OC)cc3)CCCCC2)sc(C(=O)NC)c1C 1875252957 XLFQAWSZVHRDDR-UHFFFAOYSA-N 487.622 3.989 0 50 JHAA CN(C)S(=O)(=O)c1cccnc1C(=O)Nc1nc([C@@H]2CCC[C@@H](C(F)(F)F)C2)cs1 1875354407 GOEBIWHTMJMURX-VXGBXAGGSA-N 462.519 3.877 0 50 JHAA CCOC(=O)[C@H](Cc1ccccc1Cl)NC(=O)C[C@H](NC(C)=O)c1ccc(Br)cc1 2325850741 GSQXPTJUJWWHFT-PMACEKPBSA-N 495.801 3.960 0 50 JHAA NS(=O)(=O)c1ccc(N[C@@H](NC(=O)c2cccc(Cl)c2)C(Cl)(Cl)Cl)cc1 973383 AODPYUJESJBZFT-AWEZNQCLSA-N 457.166 3.526 0 50 JHAA COC(=O)C1=C(C)N=c2s/c(=C\c3c[nH]c4ccccc34)c(=O)n2[C@H]1c1ccccc1OC(C)C 1151491 GTIDTCDQCDVLLC-MFUBYVTQSA-N 487.581 3.677 0 50 JHAA CCOC(=O)CN1C(=O)S/C(=C/c2cccn2-c2ccc(I)cc2)C1=O 9260809 BHGBGRLRNXEYQB-XNTDXEJSSA-N 482.299 3.681 0 50 JHAA COc1ccc(C(=O)NCc2nnc(SC[C@@H]3CCCO3)n2Cc2ccccc2)c(OC)c1 12201225 CIYSRBNMZKVWBN-IBGZPJMESA-N 468.579 3.545 0 50 JHAA CCn1c2ccccc2c2cc(CN3CCc4nnc([C@@H](NS(C)(=O)=O)C(C)C)n4CC3)ccc21 14881870 AJIWWMKGYDJQAN-VWLOTQADSA-N 494.665 3.711 0 50 JHAA O=C(NCCN1CCOCC1)c1ccc(N2CCC(N3CCC[C@H](c4ccccc4)CC3)CC2)cc1 14989917 NHKYHWXXGBQVEM-SANMLTNESA-N 490.692 3.987 0 50 JHAA C[C@H]1CN(C2CCN(C(=O)c3cnn(-c4nccc(-c5cccs5)n4)c3C3CC3)CC2)C[C@@H](C)O1 14997710 MUGGAOVDRWURQV-HDICACEKSA-N 492.649 3.982 0 50 JHAA COc1ccccc1Cn1cc(C(=O)NCCC2=CCCCC2)c(=O)c(C(=O)NCC2CC2)c1 23192553 XUAHSBKHJADNJW-UHFFFAOYSA-N 463.578 3.665 0 50 JHAA CC1=NS(=O)(=O)N(Cc2ccccc2)C=C1C(=O)OCc1noc(-c2cccc(Cl)c2)n1 169755082 ICAWITVMPDZESU-UHFFFAOYSA-N 472.910 3.539 0 50 JHAA COCCCN1C(=S)N[C@H]2c3cccc(OC)c3O[C@@]1(C)[C@H]2C(=O)Nc1ccc(Cl)cc1 242425551 BOMHRDUZHXZFHP-MSYCTHLASA-N 475.998 3.980 0 50 JHAA CC[C@@H](C)CC(=O)Nc1nc2c(s1)C(=O)C[C@H](C(=O)NCc1nnc(-c3ccccc3)o1)C2 299801779 YADVLIWNLIRXKY-UKRRQHHQSA-N 467.551 3.629 0 50 JHAA CC(=O)N1CC2=Nc3cccc4c3c(cn4C(C)C)[C@@H](c3ccc(OCC(N)=O)cc3)C2=C1O 409414192 QXTLFUYXZNWXPH-HSZRJFAPSA-N 458.518 3.936 0 50 JHAA Cc1nc(O)cc(-c2ccc(NC(=O)N[C@H]3CCN(c4ccc(Cl)cc4F)C3=O)cc2)n1 1875281320 GGNOEPUMHRZPGK-KRWDZBQOSA-N 455.877 3.877 0 50 JHAA NC(=O)[C@H]1CCCC[C@H]1NC(=O)c1cc(-c2ccccc2)nc2c1cnn2Cc1ccccc1 1875318538 RGRNHVPDIDZVLR-NZQKXSOJSA-N 453.546 3.921 0 50 JHAA Cc1c(NC(=O)c2ccc(N(Cc3ccccc3)S(C)(=O)=O)cc2)c(=O)n(-c2ccccc2)n1C 839854 KJBMIVOLDBZOKP-UHFFFAOYSA-N 490.585 3.703 0 50 JHAA COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)Nc3ccc(NC(C)=O)cc3)cc2)cc1 1050806 WBUIYZQZRYBHAZ-UHFFFAOYSA-N 453.520 3.731 0 50 JHAA CCOc1ccc(N2C(=O)C[C@H](SCC(=O)Nc3ccc(Br)cc3)C2=O)cc1 1226862 VEOHYFNCEDTWKG-KRWDZBQOSA-N 463.353 3.852 0 50 JHAA Cc1nn(C)cc1S(=O)(=O)Nc1nn(Cc2ccc(Cl)cc2Cl)cc1Br 2804751 OPXNXWFBXWEIKA-UHFFFAOYSA-N 479.187 3.843 0 50 JHAA Cc1cc(C)c(-n2nnnc2SCC(=O)N2c3ccc(C)cc3[C@H]3CN(C)CC[C@@H]32)c(C)c1 8867882 CWZXJGYEANDEOS-IRLDBZIGSA-N 462.623 3.823 0 50 JHAA COCC(=O)N1CCC(Oc2ccc(C(=O)N3CCC(Cc4ccccc4)CC3)cc2)CC1 12714129 MUTZJVMKARADOL-UHFFFAOYSA-N 450.579 3.798 0 50 JHAA O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)/C(=C/c1ccc(F)cc1)NC(=O)c1ccccc1 13130232 WMROGXGPDXTMBI-BJYRUZDYSA-N 471.488 3.890 0 50 JHAA biogenic COCC(=O)Nc1c(C(=O)OC)n(C)c2ncc(N[C@@H](C)CCc3c[nH]c4ccccc34)cc12 14533177 KPQPZDUZZCHOHE-HNNXBMFYSA-N 463.538 3.859 0 50 JHAA CC(=O)c1ccc(N2CCN([C@@H]3CCc4c(c(C(=O)N(C)Cc5ccccc5)nn4C)C3)CC2)cc1 14745891 KOKWCOKRIZFOBS-RUZDIDTESA-N 485.632 3.574 0 50 JHAA CN(C)CCn1cnc2sc3c(c2c1=O)CC[C@H](NCc1ccc(OC(F)(F)F)cc1)C3 14973572 WQAJBLDZQOJSEE-HNNXBMFYSA-N 466.529 3.565 0 50 JHAA CS(=O)(=O)N(CC(=O)NCCSCc1ccccc1Cl)c1ccc(Br)cc1 15822971 JGUXNARHBOXMSW-UHFFFAOYSA-N 491.860 3.918 0 50 JHAA NS(=O)(=O)c1ccc(CNC(=O)c2cc(-c3cccnc3)nc3ccc(Cl)cc23)cc1 15919282 DVWVFMFLSZAVNP-UHFFFAOYSA-N 452.923 3.528 0 50 JHAA COC(=O)c1c(OCCc2ccccc2F)cc(=O)n2c1CCN(Cc1ccc(OC)cc1F)CC2 23128645 CROIKZIFHLSPHY-UHFFFAOYSA-N 498.526 3.602 0 50 JHAA COC(=O)[C@@H]1C[C@@H](NC(=O)c2[nH]c3ccc(Cl)cc3c2C)CN1Cc1cc(OC)cc(OC)c1 55073112 UATBUJWCDYXSNQ-VGSWGCGISA-N 485.968 3.693 0 50 JHAA CS(=O)(=O)Nc1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 59803935 XUHUSTBPCQQMFH-QHCPKHFHSA-N 480.542 3.593 0 50 JHAA O=C([C@H]1C[C@@H]1c1ccccc1)N1CCOc2ccc(CN3CCN(c4ccccn4)CC3)cc2C1 206926052 BZCRCELALMGJFT-FTJBHMTQSA-N 468.601 3.929 0 50 JHAA CN(CCC(=O)Nc1ccc(CNC(=O)N[C@H]2CCN(c3ccccn3)C2)cc1)Cc1ccccc1 2325874464 NKFLPPHLQUSKTR-VWLOTQADSA-N 486.620 3.620 0 50 JHAA COc1ccc(C(=O)Nc2sc3c(c2C(N)=O)CCCC3)cc1I 670827 KJMCWSUIFRQFPQ-UHFFFAOYSA-N 456.305 3.591 0 50 JHAA Cc1oc(-c2cccc(NC(=O)[C@H]3CCCN(C)C3)c2)nc1CNC(=O)c1cc(C(C)C)on1 11872395 CNJXOPCYOPCQJT-SFHVURJKSA-N 465.554 3.972 0 50 JHAA Cc1oc(-c2cccc(NC(=O)[C@@H]3CCCN(C)C3)c2)nc1CNC(=O)Cc1ccc2c(c1)OCO2 11881012 AXDIEZGHEJSARW-HXUWFJFHSA-N 490.560 3.518 0 50 JHAA COc1cccc(CO[C@@H]2CN(C(=O)CCc3cccs3)CC(=O)N(Cc3ccccn3)C2)c1 14530627 RGZGBTYTVUOYFQ-QHCPKHFHSA-N 479.602 3.541 0 50 JHAA CCn1nc(C(=O)NCc2ccc(OC)cc2)c2c1CCN(C(=O)[C@@H](C)Oc1cccc(Cl)c1)C2 14731992 ZZDLMNDROOCBOL-QGZVFWFLSA-N 496.995 3.847 0 50 JHAA CC(C)NS(=O)(=O)c1cc(N[C@@H](C)Cc2cccnc2)cc(C(=O)NC2Cc3ccccc3C2)c1 14733289 VXFVQCAILHHADX-IBGZPJMESA-N 492.645 3.709 0 50 JHAA COc1ccc(OC)c(C(=O)NCCc2nnc(SC[C@H]3CCCO3)n2-c2ccccc2F)c1 14980938 JSFWOHVFGFQUOR-QGZVFWFLSA-N 486.569 3.667 0 50 JHAA O=C(NCCC(c1ccccc1)c1ccccc1)[C@@H]1CC12CCN(C(=O)Cn1ccnc1)CC2 14989992 BYXIJESLCFNGKM-VWLOTQADSA-N 456.590 3.850 0 50 JHAA COCCn1cnc2cc(NC(=O)C3CCCCC3)cc(C(=O)N(C)CCn3nc(C)cc3C)c21 14992320 OMKIQRJTBMWVKW-UHFFFAOYSA-N 480.613 3.787 0 50 JHAA COc1ccc(CCN(C)Cc2cc(I)c(O)c(OC)c2)cc1OC 16663068 HPCNNQHJCOHWCT-UHFFFAOYSA-N 457.308 3.697 0 50 JHAA O=C(NCCCN1CCCCC1)c1ccc2c(=O)n(Cc3ccc(Cl)cc3)c(S)nc2c1 20644031 CVLYHSZLPSAYEW-UHFFFAOYSA-N 471.026 3.993 0 50 JHAA Cc1c([C@@H]2C[C@@H](O)[C@@H](COC(c3ccccc3)(c3ccccc3)c3ccccc3)O2)[nH]c(=O)[nH]c1=O 25694067 HMQITXZWPXVREB-DSNGMDLFSA-N 484.552 3.571 0 50 JHAA CCOC(=O)[C@@H]1CCCN(C2CCN([C@@H]3CCC(=O)N(Cc4ccc(Cl)cc4)CC3)CC2)C1 39413054 BFVRNZMILAHCIH-FYYLOGMGSA-N 476.061 3.961 0 50 JHAA COc1cccc(C(=O)N2CC[C@H]3[C@@H](CCCN3C(=O)c3cccc(Cn4cccn4)c3)C2)c1 43619595 DDCZNLIRULWZGO-ZCYQVOJMSA-N 458.562 3.707 0 50 JHAA O=C(CCN1C(=O)[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@@H]34)[C@H]2C1=O)OCC(=O)c1ccc(-c2ccccc2)cc1 239287425 CTNAAOQXKLYFPS-LEXFGUJNSA-N 455.510 3.523 0 50 JHAA CN(C(=O)c1ccn(C)n1)[C@@H](Cc1ccccc1)C1CCN(C(=O)c2onc3c2CCCC3)CC1 426358602 QKPZOIAUVRMTBP-DEOSSOPVSA-N 475.593 3.523 0 50 JHAA COCc1nc(Cn2c([C@@H](C)Oc3ccc(F)cc3)nnc2N(C)Cc2ccon2)cs1 1301205902 MGAAIAIDKCHAIP-CQSZACIVSA-N 458.519 3.833 0 50 JHAA CC(=O)N1c2ccc(S(=O)(=O)NC[C@H]3CC[C@H](C(=O)Nc4ccc(F)cc4)CC3)cc2C[C@@H]1C 1775953576 YHCKZJKTZNYRLN-WDSOQIARSA-N 487.597 3.847 0 50 JHAA O=C1CC[C@@H](c2ccccc2)CCNC(=O)CN(Cc2c[nH]nc2-c2cccc(F)c2)CCCN1 1875239891 QLTATMXRQZXDPL-OAQYLSRUSA-N 477.584 3.608 0 50 JHAA CN(Cc1ccccc1OCc1cn(Cc2cccs2)nn1)C(=O)c1ccc(C(=O)O)o1 1875327181 TUTHAMDOHYFWTO-UHFFFAOYSA-N 452.492 3.530 0 50 JHAA C[C@H]1C[C@H](C(=O)N[C@H]2CN(C(=O)C3(c4ccccc4Br)CCC3)C[C@H]2C)CCO1 2325829896 VPDLCZCHBOWDLM-YZLZLFLDSA-N 463.416 3.649 0 50 JHAA CCc1nnc(NC(=O)[C@@H](C)[C@H](C)N=c2[nH]c(C(F)(F)F)nc3ccc(OC)cc23)s1 2325862566 ZGDFJXLVIXCSCJ-UWVGGRQHSA-N 454.478 3.568 0 50 JHAA Cc1c(N[C@@H](NC(=O)COc2ccccc2)C(Cl)(Cl)Cl)c(=O)n(-c2ccccc2)n1C 1168221 USFZPLRULGAUBG-HXUWFJFHSA-N 483.783 3.788 0 50 JHAA CC[C@]1(C2CCN(C(=O)CCc3ccccc3)CC2)NC(=O)N(CCc2scnc2C)C1=O 12042463 VRQKWWPBNFTLNO-RUZDIDTESA-N 468.623 3.566 0 50 JHAA COCC(=O)Nc1cc(C(=O)N(C)Cc2cnc3ccccn23)cc2nc(-c3ccccc3)n(C)c12 12246202 JJHSHINTJYUMAG-UHFFFAOYSA-N 482.544 3.745 0 50 JHAA CCOC(=O)c1nn(CCCc2ccccc2)c2c1CN(C(=O)c1cn3ccc(C)cc3n1)CC2 14747997 OMMUCCXYNQAINP-UHFFFAOYSA-N 471.561 3.847 0 50 JHAA COCC(=O)N(CCC1=CCCCC1)Cc1cc2cc3c(cc2nc1N1CCOCC1)OCO3 14887607 LYOYDEVGBMBABU-UHFFFAOYSA-N 467.566 3.666 0 50 JHAA COCCN1C(=O)N[C@@](Cc2cccc(OC)c2)(C2CCN(Cc3ccc(C)c(C)c3)CC2)C1=O 14887911 PSCIWIBIPQXUJH-NDEPHWFRSA-N 479.621 3.704 0 50 JHAA Cc1nonc1[C@@H]1CCCN1Cc1c(C(=O)N(C)CCc2ccccc2)nc2sccn12 19638746 YEUQRGBJCSATKP-SFHVURJKSA-N 450.568 3.739 0 50 JHAA O=C(Nc1ccc(N2CCC(N[C@H](c3ccccn3)C(F)(F)F)CC2)cc1)c1cnccn1 19795213 CDQQBYZUWCNWDU-OAQYLSRUSA-N 456.472 3.986 0 50 JHAA COC(=O)[C@]1(Cc2ccccc2)N[C@@H](c2ccc(Cl)cc2)[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]21 221541227 BPYZIYVNRNZOGH-QUIZSENMSA-N 488.971 3.940 0 50 JHAA O=C(CCc1cc(Cl)no1)N1CCCOc2cccc(c2)CC[C@H]2CCCCN2C(=O)C1 1857671201 PKEGJJTWCCEQSC-LJQANCHMSA-N 459.974 3.886 0 50 JHAA CCCc1c(C(=O)N[C@H]2[C@@H]3CN(C(=O)OC(C)(C)C)C[C@@H]32)cnn1-c1cc(F)c(OC)cc1F 1875310788 CGQLISVIWSQLFX-PBFBIOBFSA-N 476.524 3.707 0 50 JHAA C[C@@](NC(=O)c1ccccc1Cn1cc(-c2ccc3cnccc3c2)nn1)(C(N)=O)c1ccccc1 2325861904 CGKWKBVYHMATDE-NDEPHWFRSA-N 476.540 3.672 0 50 JHAA O=S(=O)(Nc1ccc(S(=O)(=O)NC2CCCCC2)cc1)c1ccc(Br)cc1 2876566 KRDOUTBBVCGZGS-UHFFFAOYSA-N 473.414 3.861 0 50 JHAA CCC[C@@]1(C2CCN(C(=O)Cc3c(F)cccc3Cl)CC2)NC(=O)N(C[C@H]2CCCO2)C1=O 11841080 WKPVFPQFUVJNKT-OSPHWJPCSA-N 479.980 3.530 0 50 JHAA Cc1ccccc1C[C@@H](C1CCN(C(=O)Cn2cnc3ccccc32)CC1)N(C)C(=O)Cn1cccn1 12053018 RDQRYTTWWQOCOH-MHZLTWQESA-N 498.631 3.550 0 50 JHAA Cn1c2ccccc2c2nnc(SCC(=O)N3CCN(C45CC6CC(CC(C6)C4)C5)CC3)nc21 12428109 JDGFBFLUFJCDME-UHFFFAOYSA-N 476.650 3.722 0 50 JHAA COC(=O)[C@H](CCSC)NC(=O)c1cc2c(n(-c3ccc(Cl)cc3)c1=O)CC(C)(C)CC2=O 16156510 GSSSJIAGTOKCDL-SFHVURJKSA-N 491.009 3.671 0 50 JHAA Cc1ccc([C@@H]2CC(=O)c3cnc(N4CCN(Cc5ccc6c(c5)OCO6)CC4)nc3C2)cc1 19899852 VXYVVYPSCOGVLI-NRFANRHFSA-N 456.546 3.749 0 50 JHAA COCc1c(C(=O)N2CCN(c3ccccn3)CC2)c(=O)cc(C)n1Cc1cccc2ccccc12 20271432 IWXYHEYMDXNBOG-UHFFFAOYSA-N 482.584 3.862 0 50 JHAA CC[C@H](C)N(CC(=O)Nc1cccc(C)c1C)C(=O)COC(=O)C12C[C@H]3C[C@@H](CC(O)(C3)C1)C2 221960673 SLGNAJJLEQVXHD-FUYJZFRPSA-N 470.610 3.744 0 50 JHAA COC(=O)[C@]1(c2ccccc2)N[C@H](c2ccccc2)[C@@H]2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@H]21 247822950 IPJAFOHYWFOVAD-UXGLMHHASA-N 460.917 3.859 0 50 JHAA CC[C@H](C)[C@H](C(=O)N(CCOC)C[C@@H]1CCCN2CCCC[C@H]12)N1Cc2ccccc2C1=O 409414892 XYBSMJKCXSZSFX-MMTHZHQFSA-N 455.643 3.797 0 50 JHAA biogenic O=C(COC(=O)c1cc(Cc2ccccc2)ccc1O)NC1CCN(C(=O)C2CCCCC2)CC1 726008103 GGSQHLLUSPNZAU-UHFFFAOYSA-N 478.589 3.827 0 50 JHAA Cc1ccc(NC(=O)NCC[C@H]2CN(c3ncnc4n[nH]cc34)c3ccccc32)cc1S(C)(=O)=O 1875288077 MVKMYFLVFWRUTO-INIZCTEOSA-N 491.577 3.512 0 50 JHAA O=C(NCC[C@H]1CN(c2ncnc3n[nH]cc23)c2ccccc21)C1(c2ccc(F)cc2)CCOCC1 1875288190 QSXKDFQFSUDVLV-SFHVURJKSA-N 486.551 3.982 0 50 JHAA CCc1c(C)sc2nc(SC[C@H](O)C[C@@]3(O)CCOC3)n(-c3cccc(C)c3)c(=O)c12 2325853698 ZMFZSZLXUWKFGC-HXOBKFHXSA-N 460.621 3.621 0 50 JHAA CC(=O)N1CCc2cc(NS(=O)(=O)c3c(Br)cc4nc(O)oc4c3Cl)ccc21 2325870517 ATTISEWYHFOIRB-UHFFFAOYSA-N 486.731 3.659 0 50 JHAA COc1ccc(NC(=O)CN(c2cc(C)ccc2OC)S(=O)(=O)c2ccccc2)cc1OC 821092 YRQHCKNNVRAEGK-UHFFFAOYSA-N 470.547 3.855 0 50 JHAA CCCC[S@](=O)C[C@@H](COCc1ccccc1)OC(=O)CSc1nc(C)cc(C)n1 6552557 FFULOTQQURQAID-PRAQEBQASA-N 450.626 3.863 0 50 JHAA Cc1ccn(CC(=O)N2CCC(n3c(-c4ccc5c(c4)OCO5)nc4cc(F)ccc43)CC2)n1 11789889 JGVBPNJWRCBWKW-UHFFFAOYSA-N 461.497 3.940 0 50 JHAA CC(C)[C@@H](NC(=O)[C@H]1CCOC1)c1nnc2n1CCN(Cc1cccc(Oc3ccccc3)c1)CC2 11841213 MVKKOXPIMYCRPU-BKMJKUGQSA-N 489.620 3.979 0 50 JHAA O=C(Nc1cccc(N2CCC(NCc3cnn(-c4ccccc4)n3)CC2)c1)c1cccnc1 11996376 AMWSJDOLMQWRED-UHFFFAOYSA-N 453.550 3.673 0 50 JHAA O=C(c1ccc(N2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)cc1)N1CCOCC1 12338504 VWBCBODZBIHRHX-TXFWVUOCSA-N 464.521 3.556 0 50 JHAA COCc1c(C(=O)N[C@@H]2CCN(Cc3ccccc3)C2)cnn1-c1ncc(C)c(-c2cccs2)n1 12456039 HIYFSVWDAGTTHS-HXUWFJFHSA-N 488.617 3.850 0 50 JHAA CC(C)CN1C(=O)N(C2Cc3ccccc3C2)C(=O)C12CCN(Cc1nc3ccccc3n1C)CC2 14535351 RHBDDQIETUSEQK-UHFFFAOYSA-N 485.632 3.996 0 50 JHAA Cc1c(C(=O)NCC2C3CC4CC(C3)CC2C4)sc2ncnc(NC[C@H]3CCS(=O)(=O)C3)c12 14881783 HGMBAFMXUGGONM-RLHPCVIISA-N 488.679 3.648 0 50 JHAA O=C(/C=C/c1ccc(Cl)cc1)N1CCN(CCN2C(=O)c3cccc4cccc(c34)C2=O)CC1 19782511 OJXTTWDNJVYNNJ-FMIVXFBMSA-N 473.960 3.947 0 50 JHAA O=C1CN(Cc2cccn2-c2cccnc2)C[C@H](OCc2cccnc2)CN1C1CCCCC1 20451105 AYLIEKLHYNNTKZ-SANMLTNESA-N 459.594 3.830 0 50 JHAA Cc1cc(N2CCN(CCOc3cccc4ccccc34)CC2)n2nc(C(F)(F)F)nc2n1 54284457 JHFOKVLHYFITDC-UHFFFAOYSA-N 456.472 3.806 0 50 JHAA CCN1CCC(N(C)C(=O)[C@@H]2C[C@@H]3CCCC[C@H]3N2S(=O)(=O)c2ccc(C)cc2Cl)CC1 248016415 DDUZAMCARNMKPS-BWAGFHJFSA-N 482.090 3.913 0 50 JHAA O=C(CN1CCC[C@H]1Cc1ccccc1Cl)N(C1CCCCC1)[C@H]1CCS(=O)(=O)C1 250084082 NJVOADGLFPXYGK-SFTDATJTSA-N 453.048 3.695 0 50 JHAA NC(=O)c1cc2c(nc1O)CCC[C@@H]2NC(=O)c1cccnc1Nc1cccc(C(F)(F)F)c1 302930866 FHKPNMNEOIQDIT-KRWDZBQOSA-N 471.439 3.851 0 50 JHAA O=C(CCn1c(O)nc2ccccc21)N1CCCOc2cccc(c2)CC[C@H]2CCCCN2C(=O)C1 1857706353 GPGYBKBAZXZIRL-JOCHJYFZSA-N 490.604 3.757 0 50 JHAA O=C(Nc1ccccc1C(=O)NCc1cccnc1)c1cccc(I)c1 1165409 UVPUPWHHDDANDH-UHFFFAOYSA-N 457.271 3.869 0 50 JHAA COc1cccc(N2C(=O)[C@H](CC(=O)Nc3ccccc3)N(Cc3ccc4c(c3)OCO4)C2=O)c1 2729869 WXGRXAYSJQSHQG-NRFANRHFSA-N 473.485 3.790 0 50 JHAA CS(=O)(=O)N(CC(=O)NCCSCc1ccc(Cl)cc1)c1cccc(Br)c1 2979306 JDOZWHYYLFFCMN-UHFFFAOYSA-N 491.860 3.918 0 50 JHAA COC(=O)c1ccc(NC(=S)N[C@H](NC(=O)c2cccc(OC)c2)C(Cl)(Cl)Cl)cc1 3051667 ZFSAABZRQHKJFE-KRWDZBQOSA-N 490.796 3.895 0 50 JHAA CC[C@@]1(C2CCN(Cc3ccc(OC)c(C)c3)CC2)NC(=O)N(Cc2ccc3c(c2)OCO3)C1=O 12191192 DYMFLIWAYQRZQY-MHZLTWQESA-N 479.577 3.845 0 50 JHAA Cc1ccccc1[C@]1(CC(=O)N2CCC[C@@H]2c2nccs2)CC(=O)N(Cc2ccncc2)C1=O 12247433 HGYUAIYHRSBHGQ-RLWLMLJZSA-N 474.586 3.797 0 50 JHAA CCOC(=O)c1cc(C2CC2)nc2c1c(=O)n(Cc1nc(-c3cccc(Cl)c3)oc1C)c(=O)n2C 12410780 GIQBVHRZCHRHSY-UHFFFAOYSA-N 494.935 3.814 0 50 JHAA Cc1ccc(CN2CCN(C(=O)C34C[C@@H]5C[C@H](C3)CC(n3cnc(Br)n3)(C5)C4)CC2)cc1 12447705 XODWKPVNCFRBRT-JUJAOGAQSA-N 498.469 3.989 0 50 JHAA COC(=O)c1c(NC(=O)Cc2ccccc2)c2cc(NCC[C@H](C)O)cnc2n1CC(C)C 14538523 FKUAYKOYWWLEIT-KRWDZBQOSA-N 452.555 3.843 0 50 JHAA COC(=O)c1cc(CNC(=O)[C@@H]2CCCCN2C)cc(NC(=O)/C=C/c2ccccc2Cl)c1 14954766 VHNKUJRBONPQOA-NEQMZLFVSA-N 469.969 3.879 0 50 JHAA Cc1cc(C(=O)N(Cc2ccc(OC3Cc4ccccc4C3)cc2)[C@H]2CCCCNC2=O)n(C)n1 14959821 ZQKNBUOUUBIXIG-VWLOTQADSA-N 472.589 3.586 0 50 JHAA C[C@@H]1CCc2c(sc(NC(=O)[C@H]3CC=CC[C@H]3C(=O)O)c2C(=O)NCc2cccnc2)C1 239105301 IEVMCWZJCFFHPB-HYVNUMGLSA-N 453.564 3.803 0 50 JHAA Cn1ccnc1[C@H](NC(=O)c1cnc2sc(Cc3ccccc3)cn2c1=O)c1ccccc1 1875255511 MEQABYYVFMDFGC-OAQYLSRUSA-N 455.543 3.600 0 50 JHAA Cc1c(Cl)cccc1NC(=O)Cn1cnc2ccc(I)cc2c1=O 638884 BWFUQQCQYIOQIS-UHFFFAOYSA-N 453.667 3.602 0 50 JHAA COc1ccccc1NC(=O)CSc1nnc(CNC(=O)c2ccc(Cl)c(Cl)c2)n1C 1127566 KYPLOKIWVFGLHT-UHFFFAOYSA-N 480.377 3.791 0 50 JHAA COC(=O)C1=C(C)N=c2s/c(=C/c3ccc(Cl)cc3Cl)c(=O)n2[C@H]1c1cccs1 6237815 LFPUOKKXHRZVNH-BXUGYJKXSA-N 465.383 3.777 0 50 JHAA Cn1c(CCNC(=O)[C@H](Cc2ccc(O)cc2)c2ccccc2)nnc1SCc1ccccn1 11790531 KPWPISQTDBJCJT-HSZRJFAPSA-N 473.602 3.893 0 50 JHAA CCc1nc2cc(C(=O)N(C)C[C@H]3CCCN(C)C3)cc(NC(=O)c3ccccc3OC)c2n1C 11971313 PQMRUXOTIMWUJJ-SFHVURJKSA-N 477.609 3.810 0 50 JHAA CCn1cc(C(=O)N2CCc3c(cc(-c4cccc(F)c4)c(=O)n3CCN3CCCCC3)C2)cn1 14745450 UQFSDIGTCGJGDX-UHFFFAOYSA-N 477.584 3.555 0 50 JHAA COCCCN1C(=O)N(Cc2ccccn2)C(=O)C12CCN(Cc1ccc(SC)cc1)CC2 14745820 DNZFCLFMKBACLO-UHFFFAOYSA-N 468.623 3.639 0 50 JHAA Cn1nc(C(=O)N2CCc3ccccc3C2)c2c1CC[C@H](NCc1cnc3ccccc3c1)C2 14749470 WNLHPINTRHNCFG-QHCPKHFHSA-N 451.574 3.814 0 50 JHAA CCCC1=C(C(=O)OCC)[C@@H](c2ccc(OCC(=O)N[C@@H](C)c3ccccc3)c(OC)c2)NC(=O)N1 16382414 NHGAEQGPEYIVNK-SSOJOUAXSA-N 495.576 3.923 0 50 JHAA COC(=O)C1=C(CNc2ccc(I)cc2)NC(=O)N[C@H]1c1cc(C)ccc1C 16447691 MOSWWJGTVHGBKG-IBGZPJMESA-N 491.329 3.801 0 50 JHAA COc1ccc(Nc2nnc(-c3ccc(C)c(S(=O)(=O)NCCO)c3)c3ccccc23)cc1 17123903 SJBQIZITQYJUJA-UHFFFAOYSA-N 464.547 3.628 0 50 JHAA C=CC(=O)N[C@H](NC(=S)Nc1ccc(I)cc1)C(Cl)(Cl)Cl 25572693 TZJLVFRUINNXCO-SNVBAGLBSA-N 478.570 3.576 0 50 JHAA CCOc1ncc(C(=O)N2CCN([C@H](C(=O)NCc3ccccc3)c3ccccc3)CC2)cc1Cl 225501904 NILGXMOTAJJRBO-DEOSSOPVSA-N 493.007 3.949 0 50 JHAA CC(C)c1ccc(N2C(=O)N[C@H](CCC(=O)NCCc3c[nH]c4ccc(F)cc34)C2=O)cc1 409415013 QYPDDPCBWDYCPX-JOCHJYFZSA-N 450.514 3.994 0 50 JHAA NC(=O)[C@H](CC(=O)N[C@H](CO)c1ccc(Br)cc1)c1ccc(Cl)cc1Cl 2325850350 VPJGGXQQCAOILQ-GDBMZVCRSA-N 460.155 3.565 0 50 JHAA O=C(NCCCCn1cc(C2(O)CCC(F)(F)CC2)nn1)C(F)(F)/C=C/c1ccccc1 2325870705 LHWUEBPAFOLYKO-CMDGGOBGSA-N 454.468 3.920 0 50 JHAA CCOc1ccccc1NC(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(OC)c(OC)c1 982812 IREVPJUOYJQONJ-UHFFFAOYSA-N 470.547 3.937 0 50 JHAA CC(=O)Nc1ccc(NC(=O)CN(c2ccc(Oc3ccccc3)cc2)S(C)(=O)=O)cc1 1147932 WMWJABYLKBDDLM-UHFFFAOYSA-N 453.520 3.842 0 50 JHAA Cc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(Br)cc3F)CC2)cc1 1158885 LXROSFOGMADMDE-UHFFFAOYSA-N 455.349 3.936 0 50 JHAA O=C1[C@@H]2C3c4ccccc4C(CO)(c4ccccc43)[C@@H]2C(=O)N1c1ccc(Br)cc1 1195559 NLIMGRXHNSEHDH-LQDNNDEMSA-N 460.327 3.992 0 50 JHAA COc1ccc(N(CC(=O)NCCSc2ccccc2)S(=O)(=O)c2ccccc2)cc1 2983778 WYBRKOJAWKIIFS-UHFFFAOYSA-N 456.589 3.799 0 50 JHAA CS(=O)(=O)Nc1cccc(C2=NN(S(=O)(=O)c3ccc(F)cc3)[C@@H](c3ccccc3)C2)c1 9380970 BVNFGQLWTPZSSP-JOCHJYFZSA-N 473.551 3.737 0 50 JHAA Cc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)N2CCN(c3ccc(F)cc3)CC2)cc1 9720756 TWVAPKHBUHQBQE-UHFFFAOYSA-N 495.620 3.716 0 50 JHAA CC[C@@H](C)C(=O)N1CCc2c(sc(S(=O)(=O)Nc3ccc(Cl)cc3)c2C(=O)OC)C1 11997037 ANFISWQVAXXARO-GFCCVEGCSA-N 471.000 3.920 0 50 JHAA O=C(NCc1ccccc1)c1nn(CCO)c2c1CN(Cc1ccccc1-c1ccco1)CC2 14535991 OMYLSMHSJUCFAM-UHFFFAOYSA-N 456.546 3.624 0 50 JHAA CNS(=O)(=O)c1cc(NCc2ccc3c(c2)OCCO3)cc(C(=O)Nc2ccc3c(c2)CCC3)c1 14743394 NAPTVFHUHGXOOG-UHFFFAOYSA-N 493.585 3.719 0 50 JHAA Cc1nn(C)c(C)c1CN(C1CC1)[C@H]1CCC(=O)N(Cc2cc3c(cc2Cl)OCO3)CC1 14990169 SMOVUYCJDORDBN-IBGZPJMESA-N 458.990 3.965 0 50 JHAA CCOc1ccc(N2C(=O)C[C@H](N(Cc3ccc4c(c3)OCO4)C(=O)c3ccccc3)C2=O)cc1 15724328 FWUYIWQUKSGBQE-QFIPXVFZSA-N 472.497 3.789 0 50 JHAA COc1ccc(C(=O)CN(C(=O)c2ccc(Cl)cc2)N2C(=O)[C@H]3CCCC[C@@H]3C2=O)cc1 18244921 SMEWVVFDGMACTD-PMACEKPBSA-N 454.910 3.764 0 50 JHAA CCOc1ccc2oc(=O)cc(CN3CCN(CC(=O)Nc4ccc(Cl)cc4)CC3)c2c1 20177516 JEWLPCYJYVSKGN-UHFFFAOYSA-N 455.942 3.601 0 50 JHAA CCn1c2ccccc2c2ccc(SCC(=O)OCC(=O)Nc3ccc(S(N)(=O)=O)cc3)cc21 22228585 DZUYMRANZQAAGR-UHFFFAOYSA-N 497.598 3.736 0 50 JHAA CC(C)OC(=O)c1ccc(NC(=O)[C@H](Cc2ccccc2)N2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@@H]3C2=O)cc1 101956449 DNIALPQMOMJZMM-HPGPFUFHSA-N 474.557 3.833 0 50 JHAA O=C(NCc1cccs1)C1CCN(C(=O)c2ncn3c2CO[C@H](c2ccc(F)cc2)C3)CC1 169775297 XJSWIJUBQZAWLN-NRFANRHFSA-N 468.554 3.524 0 50 JHAA CCN1C(=O)C[C@@](CC(=O)N(C)Cc2n[nH]c3c2CCCCC3)(c2cccc(C(F)(F)F)c2)C1=O 299766432 OEZIJLKCPPVJGA-DEOSSOPVSA-N 490.526 3.763 0 50 JHAA Cc1cc2c(cc1NC(=O)NCC[C@@H]1CN(c3ncnc4n[nH]cc34)c3ccccc31)OCO2 1875288039 LNFCSFZFHZMVSU-OAHLLOKOSA-N 457.494 3.837 0 50 JHAA COc1cc(C[C@@H](NC(=O)OC(C)(C)C)C(=O)NC[C@H](O)c2ccccc2C(F)(F)F)ccc1O 1875308840 AFMXJDTVADKJHR-MJGOQNOKSA-N 498.498 3.705 0 50 JHAA O=C(N[C@H]1CCc2ccccc2C1)N[C@H]1CCN(c2cc(C(F)(F)F)nc(-c3ccncc3)n2)C1 1875389105 BYZWFPFRDVCLKN-PMACEKPBSA-N 482.510 3.993 0 50 JHAA NC(=O)[C@@H](OC(=O)[C@@H]1CCN(c2cc(Cl)ccc2Cl)C1=O)c1cccc(Br)c1 2325843791 PWMBLHMJYBENKE-CJNGLKHVSA-N 486.149 3.879 0 50 JHAA COc1ccccc1C(=O)N/C(=C/c1ccc2c(c1)OCO2)C(=O)Nc1ccc(C(=O)O)cc1 657704 NVFUKRKGVOIEJG-XDHOZWIPSA-N 460.442 3.532 0 50 JHAA CCOC(=O)c1c(NC(=O)c2ccccc2I)sc(C(=O)N(C)C)c1C 685876 XBDKIHHWODQCRS-UHFFFAOYSA-N 486.331 3.792 0 50 JHAA Cc1nn(C)c(C)c1CN(C)C(=O)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@H](c1ccc3c(c1)OCO3)N2 884732 BIBYTGKUHJBNRO-OXQOHEQNSA-N 490.486 3.895 0 50 JHAA COc1ccc(N(C[C@@H](O)Cn2c(C)nc3ccccc32)S(=O)(=O)c2ccccc2)cc1 895665 AUVIUYZTPWWRMN-FQEVSTJZSA-N 451.548 3.610 0 50 JHAA CC(=O)Oc1ccccc1-c1nc2s/c(=C\c3ccc(OCc4ccccc4)cc3)c(=O)n2n1 1800912 SVKLZWWNOGWLSJ-HAHDFKILSA-N 469.522 3.870 0 50 JHAA Cc1ccc(N([C@@H](C)C(=O)N2CCN(c3cc(Cl)ccc3C)CC2)S(C)(=O)=O)cc1C 2885269 PQSMSDQZFLEXKH-IBGZPJMESA-N 464.031 3.769 0 50 JHAA Cc1ccc(N(CC(=O)Nc2ccc(I)cc2)S(C)(=O)=O)cc1Cl 2962973 JTDZBJVOBLXEFX-UHFFFAOYSA-N 478.739 3.658 0 50 JHAA CCC(CC)C(=O)NCc1cc(NS(=O)(=O)c2ccccc2Cl)cc(C(=O)OC)c1 11785323 ZSOBZMYRNNMVCY-UHFFFAOYSA-N 452.960 3.980 0 50 JHAA COC(=O)c1ccc(CNCC[C@H]2CCC(=O)N2C[C@H](c2cccnc2)N2CCCCC2)cc1 12452678 UTYVVLLHSHTOPV-JWQCQUIFSA-N 464.610 3.566 0 50 JHAA CN(Cc1cscn1)C(=O)c1nn(Cc2ccccc2)c2c1CN(C(=O)c1cccs1)CC2 14532241 QZTLQUJJBOGZCG-UHFFFAOYSA-N 477.615 3.920 0 50 JHAA CSc1nnc(CCNC(=O)c2ccc(Cn3nc(C)cc3C)cc2)n1-c1ccc(F)cc1 14976480 GLSANDDNVHFNNW-UHFFFAOYSA-N 464.570 3.962 0 50 JHAA CCN(CC)CCN(C)C(=O)c1cnn(-c2nccc(-c3ccc4c(c3)OCO4)n2)c1-c1ccco1 14982218 HCYIGJKGERXVRI-UHFFFAOYSA-N 488.548 3.732 0 50 JHAA COc1ccc(Cl)cc1NC(=O)CN1CCN(Cc2cc(=O)oc3cc(C)ccc23)CC1 20407827 PDLYDKBKYCDTOW-UHFFFAOYSA-N 455.942 3.520 0 50 JHAA CC(C)(C)[C@@H]1CCc2c(sc(NC(=O)CCN3C(=O)[C@H]4CCCC[C@H]4C3=O)c2C(N)=O)C1 20607854 LVMIOTIVOASKRE-KFWWJZLASA-N 459.612 3.502 0 50 JHAA Cc1nn(CC(=O)N(C)Cc2c(Br)cnn2C)c2nc(C3CC3)cc(C(F)(F)F)c12 20614356 NTHHPZJKFKDLAA-UHFFFAOYSA-N 485.308 3.791 0 50 JHAA O=C(CCN1CCN(C(=O)OCc2cc(Cl)cc(Cl)c2)CC1)c1ccc2[nH]c(=O)oc2c1 59263715 JMSUDQYHPSNBSN-UHFFFAOYSA-N 478.332 3.955 0 50 JHAA in-vitro CCOC(=O)c1ccc(NC(=O)c2cccc(N3C(=O)[C@H]4[C@H]5C=C[C@@H]([C@H]6C[C@H]65)[C@H]4C3=O)c2)cc1 239235284 VSCLKHKOGHPCTC-PPMYUTJDSA-N 456.498 3.673 0 50 JHAA CCOC(=O)N1CCC(NC(=O)[C@H]2CC23CCN(Cc2ccc4cccnc4c2)CC3)CC1 299769026 IEMDROBQDIVWBD-JOCHJYFZSA-N 450.583 3.574 0 50 JHAA COc1ccc(-c2ccnc(-n3ncc(C(=O)NCc4nccs4)c3C3CC3)n2)cc1F 299770231 ODYMPCWXOIVUQG-UHFFFAOYSA-N 450.499 3.741 0 50 JHAA Cc1ccc2c(c1)C(=O)NCCN(C(=O)Cc1ccc(-c3ccccc3)cc1)CCCC(=O)NCCO2 1857704420 RECLLXCOERUGNU-UHFFFAOYSA-N 499.611 3.752 0 50 JHAA CCc1ccc(OCC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)c(Br)c1 676564 FLVHEBOOIVGDMR-UHFFFAOYSA-N 467.385 3.814 0 50 JHAA COc1cc(/C=C2\N=C(c3ccc(F)cc3)OC2=O)cc(I)c1OC 1193365 CXEPWUAALHMFRP-ZSOIEALJSA-N 453.207 3.792 0 50 JHAA CN(C)C[C@@H]1CCn2cc(c3ccccc32)C2=C(C(=O)NC2=O)c2cn(c3ccccc23)CCO1 3812168 ZCBUQCWBWNUWSU-SFHVURJKSA-N 468.557 3.514 0 50 JHAA biogenic,investigational COc1ccccc1N1CCN(c2nc(CNC(=O)c3ccc4c(c3)OCO4)nc3ccccc23)CC1 12049256 BKXOLZULZCPFCV-UHFFFAOYSA-N 497.555 3.624 0 50 JHAA COc1ccc(CN2C[C@@H](OCc3ccccc3F)CN(C(=O)CCc3ccncc3)CC2=O)cc1 14538786 RMKDNGMHEIXDSF-RUZDIDTESA-N 491.563 3.618 0 50 JHAA CCOC(=O)c1nn(CCCc2ccccc2)c2c1CN(C(=O)c1ccc3[nH]cnc3c1)CC2 14741346 JUARTUATWZAPGQ-UHFFFAOYSA-N 457.534 3.767 0 50 JHAA O=C(NCc1nccs1)c1nn(Cc2ccccc2)c2c1CN(Cc1ccc3c(c1)OCO3)CC2 14744731 WZKJNYWPXDZBQT-UHFFFAOYSA-N 487.585 3.605 0 50 JHAA O=C(Nc1cccc(N2CCC(NCC3(N4CCOCC4)CCCCC3)CC2)c1)c1cccnc1 23159352 QYQDLIKCYSAJJK-UHFFFAOYSA-N 477.653 3.927 0 50 JHAA COC(=O)c1ccc(NS(=O)(=O)c2ccc3c(c2)/C(=C\c2ccc(OC)cc2)C(=O)N3)cc1 111660026 QVIKZPIHPIALFU-FYJGNVAPSA-N 464.499 3.775 0 50 JHAA Cc1ccc([C@@H]2Cn3cnc(C(=O)N4CCC(C(=O)NCc5cccs5)CC4)c3CO2)cc1 169758931 BSYFHQYZJDORPQ-QFIPXVFZSA-N 464.591 3.693 0 50 JHAA COc1ccc(C)cc1NC(=O)[C@H](OC(=O)[C@H]1CS[C@]2(C)CCC(=O)N12)c1ccccc1 239402801 REBDAFUQGCFVIA-MEKIYTOJSA-N 454.548 3.681 0 50 JHAA Cc1n[nH]c(C)c1CCC(=O)NCc1c(C)ncc2c1CCN(C(=O)[C@H](C)c1ccccc1)C2 299760580 ICPFFTMLKWSFNH-QGZVFWFLSA-N 459.594 3.667 0 50 JHAA COCCCN1C(=O)N(Cc2ccc(OC)cc2)C(=O)C12CCN(CCc1ccccc1)CC2 299778248 FXVDUPMNVQKENV-UHFFFAOYSA-N 465.594 3.573 0 50 JHAA COc1cccc(-c2ccnc(-n3ncc(C(=O)NCCCc4ccncc4)c3C3CC3)n2)c1 299802993 ZSHNADPPNQLFAE-UHFFFAOYSA-N 454.534 3.973 0 50 JHAA Cc1nc(C)c(CC(=O)N2CCCCN3CCCC[C@@H]3CCc3cccc(c3)OCC2)c(O)n1 1857700521 DLTXULFSUPTLST-HSZRJFAPSA-N 466.626 3.830 0 50 JHAA CCc1cccc(C)c1-n1nc([C@@H]2CN(C)CCO2)nc1CCCN(C)C(=O)OC(C)(C)C 1875348312 MUTXPJQMMUHBMH-FQEVSTJZSA-N 457.619 3.941 0 50 JHAA COc1cc(NC(=O)c2c[nH]nc2-c2cccc(Cl)c2)ccc1S(=O)(=O)N1CCCC1 2325815444 SVCIWSFEWALRGY-UHFFFAOYSA-N 460.943 3.776 0 50 JHAA C[C@@H](c1ccccc1)N1C[C@@H](C(=O)NS(=O)(=O)c2ccc(SC(F)(F)F)cc2)CC1=O 2325820015 XXVHOVMSYBVEPT-ZFWWWQNUSA-N 472.510 3.713 0 50 JHAA CO[C@@H](C)c1nc(C)c(C(=O)N2CCC[C@H](NC(=O)COc3ccsc3Cl)C2)s1 2325828718 PGNFHSPIAINKCD-STQMWFEESA-N 458.005 3.674 0 50 JHAA CC(C)[C@H](C(=O)OC(C)(C)C)N1CC[C@@H](NC(=O)Nc2ccc3nc(-c4ccccn4)oc3c2)C1=O 2325850951 LUEZXJXSDBSNOC-TZIWHRDSSA-N 493.564 3.979 0 50 JHAA COc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C/c4sccc4C)c(=O)n32)cc1 634154 NCPNKRYFXRHLOO-PRWBYUBPSA-N 468.600 3.565 0 50 JHAA O=C(CCC(=O)N1CCN(c2cccc(Cl)c2)CC1)N1CCN(c2cccc(Cl)c2)CC1 671180 SUHMMKHWOSMCKE-UHFFFAOYSA-N 475.420 3.771 0 50 JHAA COc1ccc(C)cc1NC(=O)CSc1nnc([C@H](C)NC(=O)c2ccccc2C)n1C 1128756 OOYJWUMRXBNZKD-INIZCTEOSA-N 453.568 3.662 0 50 JHAA CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cccc(O)c3)c(=O)n2[C@H]1c1cccs1 2948653 PQILMIYQAQZTME-WNPPMXKSSA-N 488.590 3.703 0 50 JHAA CSc1nnc2c(n1)O[C@H](c1ccc(OCC(=O)O)cc1)Nc1ccc(Br)cc1-2 2977675 DQCUDHFHVBSWKL-QGZVFWFLSA-N 475.324 3.990 0 50 JHAA Cc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3)C2c2ccccc2)cc1 4144354 AKCCMDDQDPAJER-UHFFFAOYSA-N 456.589 3.697 0 50 JHAA CC(C)n1cc(C(=O)NC(C)(C)C)c(=O)c(C(=O)N2CCC[C@@H](c3nc4ccccc4[nH]3)C2)c1 11789590 BAINKEFTPNSGRU-QGZVFWFLSA-N 463.582 3.854 0 50 JHAA CC[C@@]1(C2CCN(Cc3ccc(OC)cc3)CC2)NC(=O)N(CCc2ccc(OC)cc2)C1=O 12041765 RAVVEUYMUQXQIU-MHZLTWQESA-N 465.594 3.859 0 50 JHAA COc1ccccc1C(=O)N/C(=C/c1ccc(Br)cc1)C(=O)N[C@H](CC(C)C)C(=O)O 12382135 PHJJXXSKPAHAGV-HJDVLLJCSA-N 489.366 3.844 0 50 JHAA COc1cc(CN2CCC3(CC2)C(=O)N(CCCc2cccnc2)C(=O)N3CC(C)C)cc(OC)c1 14531797 UORHHQBMQXTCHY-UHFFFAOYSA-N 494.636 3.986 0 50 JHAA Cc1nn(C)c(C)c1CN(C(=O)C[C@]1(c2ccc(-c3ccccc3)cc2)CC(=O)N(C)C1=O)C1CC1 14878688 SLZIZADJNJRUFC-LJAQVGFWSA-N 484.600 3.912 0 50 JHAA CC(C)Cn1cc(C(=O)NCC2(c3ccccc3)CCOCC2)c(=O)c(C(=O)N2CCCCC2)c1 14986989 NCKDQIUZSBLILL-UHFFFAOYSA-N 479.621 3.609 0 50 JHAA COc1ccc(CC(=O)Nc2sc(C(=O)Nc3ccccc3)c(C)c2C(N)=O)cc1OC 22023093 OSCFBNMERSBMKC-UHFFFAOYSA-N 453.520 3.606 0 50 JHAA CC(C)[C@H](NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)NC[C@H](O)COc1cccc(C(F)(F)F)c1 115875015 QWKYYBROYRZQGE-KEEJEUKHSA-N 496.570 3.919 0 50 JHAA Cn1cc(C[C@H](NC(=O)OC(C)(C)C)C(=O)NC[C@@H]2COc3ccccc3O2)c2ccccc21 263586014 OYEPFCOWMNVWLY-QUCCMNQESA-N 465.550 3.570 0 50 JHAA biogenic CNC(=O)c1cccc(S(=O)(=O)N2CCCCN3CCCC[C@@H]3CCc3cccc(c3)OCC2)c1 1857688951 TWHKCYKHUIIOIB-XMMPIXPASA-N 499.677 3.697 0 50 JHAA C[C@@H]1C[C@H](c2ccccc2)CN1C(=O)[C@H]1[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C(=O)N(Cc5ccccc5)C(=O)[C@@H]43)[C@H]12 1875329426 VGJPZUVNEXRZBZ-YYCVSRLMSA-N 466.581 3.870 0 50 JHAA COc1ccc(OC)c(NS(=O)(=O)c2ccc(NC(=O)COc3ccccc3C)cc2)c1 1166160 GNYACMWYPGYWAC-UHFFFAOYSA-N 456.520 3.831 0 50 JHAA COc1ccccc1CNC(=O)CN(c1ccc(Br)cc1)S(=O)(=O)c1ccccc1 1174713 XYMKZGVJMCCAKI-UHFFFAOYSA-N 489.391 3.969 0 50 JHAA CN(C)S(=O)(=O)c1ccc(NC(=S)NC(=O)CCCOc2ccc(Cl)cc2Cl)cc1 2551790 IPQDMENXPBFWHB-UHFFFAOYSA-N 490.434 3.916 0 50 JHAA COc1ccc(S(=O)(=O)N(C)CC(=O)Nc2ccc(OCc3ccccc3)cc2)cc1OC 2841366 NHANXGSYOOMDIL-UHFFFAOYSA-N 470.547 3.542 0 50 JHAA COCC(=O)Nc1cc(C(=O)N2CCCC[C@@H]2c2nccn2C)c2c(c1)nc(C1CCC1)n2C 12151476 PQLQJRSBHCXCJR-HXUWFJFHSA-N 464.570 3.527 0 50 JHAA COc1ccc(C(=O)N[C@H](C)c2nnc(SCCOc3ccc(F)cc3)n2C)c(OC)c1 12190912 CYMWZYHVKYLHRV-CQSZACIVSA-N 460.531 3.634 0 50 JHAA O=C(O)CN1CCN(C(=O)OCC2c3ccccc3-c3ccccc32)[C@@H](Cc2ccccc2)C1=O 14632706 CIHGDYQPEAZKDG-VWLOTQADSA-N 470.525 3.776 0 50 JHAA CSc1nccc(-c2cc(F)cc3c2O[C@H](CNC(=O)CCc2ccc4c(c2)OCO4)C3)n1 14963122 BFCAKSUUPWCOSJ-KRWDZBQOSA-N 467.522 3.786 0 50 JHAA O=C(NCCc1ccc2c(c1)OCO2)[C@@H]1C[C@H](NCc2c(F)cccc2F)CN1Cc1ccccc1 23360037 DOZOGNGXZATYOM-OFVILXPXSA-N 493.554 3.785 0 50 JHAA COc1ccccc1Nc1nc(N)nc(CN2CCN(c3cccc(C(F)(F)F)c3)CC2)n1 54147152 QTQCYVGLNBNFIU-UHFFFAOYSA-N 459.476 3.547 0 50 JHAA COc1ccc(CNC(=O)c2sc3nc4c(c(C(F)(F)F)c3c2N)CN(C(C)=O)CC4)cc1 664078 BCCYJMLETCSNHW-UHFFFAOYSA-N 478.496 3.741 0 50 JHAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCC)cc3)c(=O)n2[C@@H]1c1ccc(SC)cc1 2681022 DMTSAWVHCZWUMG-FQWPPLDYSA-N 494.638 3.919 0 50 JHAA CCOc1cc(C=O)cc(I)c1OS(=O)(=O)c1ccc(Cl)cc1 2986087 FOEZNQIPNTTZRY-UHFFFAOYSA-N 466.680 3.924 0 50 JHAA CCCCC(=O)O[C@]1(C(=O)CO)[C@@H](C)C[C@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C 3978039 SNHRLVCMMWUAJD-KHEPNZFJSA-N 476.585 3.637 0 50 JHAA COc1ccc(/C=C/C(=O)N2C[C@H](C)N(C(=O)/C=C/c3ccc(OC)c(OC)c3)C[C@@H]2C)cc1OC 8443960 QFTXXUDPZBDPFI-MYELGBMMSA-N 494.588 3.895 0 50 JHAA O=C(NC1CC1)c1cn(C2CCCCC2)cc(C(=O)N[C@H](c2cccnc2)C(F)(F)F)c1=O 11782442 ATJHLNRVDMVKGF-HXUWFJFHSA-N 462.472 3.674 0 50 JHAA CN(Cc1ccsc1)C(=O)C[C@]1(c2ccccc2)CC(=O)N(CCCOc2cccnc2)C1=O 12056590 XQWURYUNDIOLEN-AREMUKBSSA-N 477.586 3.658 0 50 JHAA O=C1[C@@H]2[C@@H]3CCCN3[C@@]3(C(=O)Nc4ccc(Cl)cc43)[C@H]2C(=O)N1c1cccc2ccccc12 229894538 RWSWEWMKANHCQA-AVJFOWIRSA-N 457.917 3.924 0 50 JHAA CCC(=O)OC1=C(C)[C@H]2[C@@H]3C(=O)N(c4ccc(F)cc4)C(=O)[C@@H]3[C@@]1(C)[C@H]1C(=O)N(c3ccc(F)cc3)C(=O)[C@H]21 239135319 LBKPIKRSXFAXHI-VOKWUOMNSA-N 534.515 3.753 0 50 JHAA NC(=O)[C@@H]1CCCN1CC(=O)N1N=C2/C(=C\c3cccs3)CCC[C@@H]2[C@H]1c1cccs1 253416368 LSHCALFDRNWEAL-ZZIRVHFGSA-N 454.621 3.882 0 50 JHAA O=C(c1cc(-c2ccccn2)[nH]n1)N1CCCOc2cccc(c2)CC[C@@H]2CCCCN2C(=O)C1 1857702750 BMRNKPYOZUQNNM-NRFANRHFSA-N 473.577 3.710 0 50 JHAA Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccccn2)c2cccc(Br)c2)cc1 656242 KKOZAYFGRMDOPQ-UHFFFAOYSA-N 474.380 3.664 0 50 JHAA Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)COc3c(C)ccc(C)c3C)cc2)n1 951231 SHQMVKFAMRSVSM-UHFFFAOYSA-N 454.552 3.837 0 50 JHAA COc1ccc(S(=O)(=O)N(CC(=O)N2CCCCCC2)Cc2ccccc2)cc1Cl 1058932 ADFLBADNEJQBBO-UHFFFAOYSA-N 450.988 3.942 0 50 JHAA CCOC(=O)CSc1nc2ccc(I)cc2c(=O)n1-c1ccccc1OC 1112206 CAESIOHIMDPUCN-UHFFFAOYSA-N 496.326 3.654 0 50 JHAA Cc1ccccc1OCc1nnc(SCC(=O)Nc2ccc(N3CCOCC3)c(Cl)c2)n1C 2835379 LKRBPNNHIKYHDT-UHFFFAOYSA-N 488.013 3.923 0 50 JHAA CCOC(=O)C1=C(c2ccccc2)NC(=O)N[C@H]1c1cc(Br)c(OC)c(OC)c1 2874327 IYJBFAHQNWDEKA-SFHVURJKSA-N 461.312 3.795 0 50 JHAA CCn1nc(C)c(CNCc2c(C(=O)N(C)CCc3ccccc3)nc3sccn23)c1C 11663721 DAINGLHUMIHQBN-UHFFFAOYSA-N 450.612 3.834 0 50 JHAA Cc1cc(C(=O)NC[C@@H]2CCC3(CCN(Cc4cccc(C(F)(F)F)c4)CC3)O2)n(C)n1 12023670 ICVSTDFPCWHPOA-IBGZPJMESA-N 450.505 3.691 0 50 JHAA CC(=O)N1CCCN(c2nc(CN(C)[C@@H](C)c3ccc4c(c3)OCCO4)nc3c(C)cccc23)CC1 12079133 BEXJREVPKHUQAA-FQEVSTJZSA-N 489.620 3.961 0 50 JHAA O=C(C[C@@]1(c2ccccc2)CC(=O)N(CC2CCCCC2)C1=O)N(CCO)Cc1ccccc1 12097873 UIBYPMXFBPHKMF-NDEPHWFRSA-N 462.590 3.675 0 50 JHAA Cc1nonc1CN(C)C(=O)c1cc(NC(=O)CC2CCCC2)cc2nc([C@H]3CCCO3)n(C)c12 12133615 KGSJUZWINMFOBM-OAQYLSRUSA-N 480.569 3.907 0 50 JHAA O=C(Cc1c(F)cccc1Cl)N1CCN(c2cccc3c2C(=O)N(Cc2ccncc2)C3=O)CC1 12243235 CWMVCBHDAZYGOJ-UHFFFAOYSA-N 492.938 3.562 0 50 JHAA O=C(COc1ccc(S(=O)(=O)N2CCCC2)cc1Cl)N1CCC(Cc2ccccc2)CC1 16400710 UPXYVVGTQPHQSF-UHFFFAOYSA-N 477.026 3.985 0 50 JHAA Cc1cc(C)n(CCC(=O)N(Cc2cc3ccc(F)cc3nc2N2CCOCC2)C2CC2)n1 20453228 CZRKMBZGFCAZDA-UHFFFAOYSA-N 451.546 3.605 0 50 JHAA O=C(CN1Cc2ccccc2O[C@H](c2ccccc2F)C1)NCCCn1nnc2ccccc21 39413148 NYGSMFCWQCWPHQ-VWLOTQADSA-N 459.525 3.713 0 50 JHAA Cc1ccc(-c2cc(C(=O)N(Cc3ccc(Br)o3)[C@H]3CCS(=O)(=O)C3)no2)cc1 1775975425 IJINUGVEOYEMFB-HNNXBMFYSA-N 479.352 3.835 0 50 JHAA O=C(c1n[nH]c2c1CCCC2)N1CCCOc2cccc(c2)CC[C@@H]2CCCCN2C(=O)C1 1857700962 DZXKIJWCSDWGEH-FQEVSTJZSA-N 450.583 3.527 0 50 JHAA CCN(CC)S(=O)(=O)c1ccc2nc(O)cc(C(=O)Nc3ccc4nc(O)cc(C)c4c3)c2c1 1875303410 UTLOTJNVNRPTED-UHFFFAOYSA-N 480.546 3.785 0 50 JHAA COc1c(F)cccc1C(=O)N1CCCC[C@H]1Cc1cn([C@@H](Cc2ccccc2)C(=O)O)nn1 1875356324 TZKUEYJVNOHYBN-UGKGYDQZSA-N 466.513 3.532 0 50 JHAA CCOC(OCC)[C@@H]1CN(c2cncc(C(=O)Nc3ccc(Oc4ccccn4)cc3C)n2)CCO1 1875361023 NTTVRXWYSLHCPO-QFIPXVFZSA-N 493.564 3.829 0 50 JHAA COC(=O)c1ccc(Cl)c(NC(=O)CN(c2ccccc2)S(=O)(=O)c2ccc(OC)cc2)c1 1120656 OLHRMQGPWBCTTF-UHFFFAOYSA-N 488.949 3.969 0 50 JHAA O=C(COc1ccccc1)N[C@H](NC(=S)Nc1cccc(C(=O)O)c1)C(Cl)(Cl)Cl 2913310 RBXUHARUTHSXFU-MRXNPFEDSA-N 476.769 3.563 0 50 JHAA CCOc1cc(C(=S)N2CCCCC2)ccc1OS(=O)(=O)c1ccc(NC(C)=O)cc1 3005037 VYSBVOGEJNPHSA-UHFFFAOYSA-N 462.593 3.973 0 50 JHAA COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3cccc(C(F)(F)F)c3)C2)cc1OC 10059485 VGPYYYSZZRLREY-AWEZNQCLSA-N 472.485 3.762 0 50 JHAA COC(=O)c1cc(CNC(=O)[C@@H]2C[C@@H]3C=C[C@H]2C3)cc(NS(=O)(=O)c2cccc3cccnc23)c1 11782227 RFSBTUPUUWXAOQ-GTCCEBARSA-N 491.569 3.651 0 50 JHAA Cc1nc2ccccn2c1CN(C)C(=O)C[C@@]1(c2cccc(C(F)(F)F)c2)CC(=O)N(C2CC2)C1=O 11788057 ZZXWQFPHLCNORM-VWLOTQADSA-N 498.505 3.869 0 50 JHAA Cc1nn(C)c(Cl)c1CN1CCC([C@@]2(Cc3cccc(F)c3)NC(=O)N(CC(C)C)C2=O)CC1 11871504 JVYKTTQBQFELCA-RUZDIDTESA-N 490.023 3.922 0 50 JHAA COc1cccc(C[C@@H](C2CCN(C(=O)Cn3nc(C)cc3C)CC2)N(C)C(=O)c2cccnc2)c1 15072962 ZYFYACHOVCVHPC-SANMLTNESA-N 489.620 3.526 0 50 JHAA O=C(COC(=O)c1cccc(N2C(=O)[C@H]3[C@H]4C=C[C@@H]([C@H]5C[C@H]54)[C@H]3C2=O)c1)c1ccc(Cl)cc1 239259334 ZAOVROQWEBYQRC-ZNHHMURHSA-N 461.901 3.937 0 50 JHAA COC(=O)C[C@H](c1ccccc1OCCc1ccc2c(c1)CCO2)c1c(O)ncc(C(=O)OC)c1O 253623985 XSTKNYWQNOYDPS-LJQANCHMSA-N 493.512 3.531 0 50 JHAA biogenic COC(=O)[C@H](CCSC)NC1CCN(c2ccc(NC(=O)c3ccccc3F)cc2)CC1 299773826 GCUJDCFBVSJRQU-QFIPXVFZSA-N 459.587 3.931 0 50 JHAA COCc1cc(=O)c(O)c(-c2[nH]c(-c3cc(OC)c(O)c(OC)c3)nc2-c2ccccc2)o1 1857526678 RWJLNHHJCFUEFG-UHFFFAOYSA-N 450.447 3.939 0 50 JHAA COCc1cc(=O)c(O)c(-c2[nH]c(-c3cccc(OC)c3O)nc2-c2ccc(OC)cc2)o1 1857526717 VBJORHGVCGDZIN-UHFFFAOYSA-N 450.447 3.939 0 50 JHAA COc1ccc([C@](C)(O)[C@@H]2CCCN2C(=O)Nc2ccc(NC(=O)[C@H]3CCCO3)cc2)cc1 1875311095 MMRBNIUOHBBMAU-SLSDLSHTSA-N 453.539 3.717 0 50 JHAA COc1ccc([C@H](CC(=O)NCCc2c[nH]c3ccccc23)c2c(O)nc3ccccn3c2=O)cc1 2049251979 IRXUWYKDVDABKU-QFIPXVFZSA-N 482.540 3.771 0 50 JHAA Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(C)c(I)c3)cc2)no1 675353 RQCLKFJJMNHQAI-UHFFFAOYSA-N 497.314 3.949 0 50 JHAA O=C(NCCC1=CCCCC1)[C@H]1CCCN(S(=O)(=O)c2ccc(Br)cc2)C1 1051009 RKLGRYVBSNVGHF-KRWDZBQOSA-N 455.418 3.857 0 50 JHAA CCOC(=O)C1CCN(C(=O)c2cc3nc(-c4ccco4)cc(C(F)(F)Cl)n3n2)CC1 2601164 XTBNDILWVGNUTH-UHFFFAOYSA-N 452.845 3.693 0 50 JHAA COc1ccc(CN(C)C(=O)c2cc(NC(C)=O)c3c(c2)ncn3CCc2ccccn2)cc1OC 11970018 BGIWPVRJOWHFTG-UHFFFAOYSA-N 487.560 3.922 0 50 JHAA O=C(c1ccc(N2CCC(N[C@H](CCn3ccnc3)c3ccccc3)CC2)cc1)N1CCOCC1 12150920 PXXQJMQKMFNLMF-HHHXNRCGSA-N 473.621 3.746 0 50 JHAA CCOc1ccccc1/C=c1/sc2n(c1=O)[C@@H](c1ccc(OC)cc1)C(C(=O)OC(C)C)=C(C)N=2 16699910 OBXQDOLOHRXMAV-NLZIUFDSSA-N 492.597 3.594 0 50 JHAA CN1CCN(C(=O)CN(Cc2c(Cl)cccc2Cl)S(=O)(=O)c2ccc(Cl)cc2)CC1 19808742 YQHYPZGDBNZORP-UHFFFAOYSA-N 490.840 3.612 0 50 JHAA Cc1cccc(N(CC(=O)N2CCN(Cc3ccccc3)CC2)S(=O)(=O)c2ccccc2)c1 19811858 YJDNCLFTVCBZFF-UHFFFAOYSA-N 463.603 3.535 0 50 JHAA Cc1ccc(S(=O)(=O)N2CCN(C[C@H](O)COc3ccc4ccccc4c3Cl)CC2)cc1 19910871 JQWNFUXFPHPPQV-FQEVSTJZSA-N 475.010 3.548 0 50 JHAA O=C1c2ccccc2C(=O)N1CN(Cc1cccc(Cl)c1)CN1C(=O)c2ccccc2C1=O 20614054 UEFGMVUKBVLAJT-UHFFFAOYSA-N 459.889 3.649 0 50 JHAA CCOC(=O)N1CCN(Cc2ccc3c(c2)CN(C(=O)CCc2c[nH]c4ccccc24)CCO3)CC1 20774304 AERRGBUUDVWFEE-UHFFFAOYSA-N 490.604 3.796 0 50 JHAA CCc1c(C(=O)N2CCN([C@H]3CCc4ccccc4C3)CC2)c(=O)cc(C)n1Cc1ccc(C)o1 55226186 ATEDLSINAMSIOA-DEOSSOPVSA-N 473.617 3.984 0 50 JHAA O=C(c1cc(-c2ccc(F)cc2)on1)N(Cc1ccc(Br)o1)[C@@H]1CCS(=O)(=O)C1 1775975599 DJIHERJRCUQBEM-CQSZACIVSA-N 483.315 3.666 0 50 JHAA O=C1C[C@H](Cc2ccc(NC(=O)CSc3n[nH]c(-c4ccc(Cl)cc4Cl)n3)cc2)C(=O)N1 2325873076 YDXWOLZVGZUURE-LBPRGKRZSA-N 490.372 3.715 0 50 JHAA COc1ccc(NC(=O)C2=C(C)NC(=S)N[C@H]2c2cc(Br)ccc2OC)c(OC)c1 1078841 IHTXWWRWLAXUCR-IBGZPJMESA-N 492.395 3.906 0 50 JHAA COCC(=O)Nc1cc(C(=O)NCc2ccc(Cl)cc2)c2c(c1)nc(-c1ccncc1)n2C 11784199 CCPIUKLWUYCUQX-UHFFFAOYSA-N 463.925 3.804 0 50 JHAA Cc1ncc2c(c1CNC(=O)[C@@H]1CCCO1)CCN(C(=O)c1[nH]c3ccc(Cl)cc3c1C)C2 11882326 QKIMEJLZNQNLRL-QFIPXVFZSA-N 466.969 3.827 0 50 JHAA O=C(C[C@@]1(c2cccc(C(F)(F)F)c2)CC(=O)N(C2CC2)C1=O)N(CC1CC1)C[C@@H]1CCCO1 12038963 SAPNJQCXFFDTFD-RDPSFJRHSA-N 478.511 3.672 0 50 JHAA CN(Cc1nnc(SCCCO)n1-c1cccc(Cl)c1)Cc1nc2ccccc2n1C 12242468 WBIOSURBRAJBGF-UHFFFAOYSA-N 457.003 3.914 0 50 JHAA Cc1cccc(N2CCN(C(=O)C[C@]3(c4ccccc4F)CC(=O)N(C4CCCCC4)C3=O)CC2)n1 14959231 JONWPUZIDOFGAS-MUUNZHRXSA-N 492.595 3.597 0 50 JHAA Cc1cc(C(=O)N2CCC[C@@H](COc3ccc(CN(C)CCc4ccccn4)cc3)C2)n(C)n1 14969601 DIDXLPZWKYQUDH-HSZRJFAPSA-N 461.610 3.729 0 50 JHAA COc1ccc(OC)c(CC(=O)N(Cc2cc3ccc(F)cc3nc2N2CCOCC2)C2CC2)c1 14978735 CLNWFQNAHUIPCO-UHFFFAOYSA-N 479.552 3.961 0 50 JHAA Cc1noc(C)c1CC(=O)N1CCC[C@H](COc2ccc(CN(C)Cc3ccon3)cc2)C1 14982822 ZMOYLFREXPPKBI-NRFANRHFSA-N 452.555 3.772 0 50 JHAA COCc1c(C(=O)N(C)CCc2ccccn2)c(=O)cc(C)n1CCc1cccc(Cl)c1 14998943 RNYHDVBFSPWHAG-UHFFFAOYSA-N 453.970 3.909 0 50 JHAA CCOC(=O)COc1c(Cl)cc([C@H]2NC(=O)NC(C)=C2C(=O)Nc2ccccc2)cc1OCC 16361243 MBUGDGZHGZPTNI-OAQYLSRUSA-N 487.940 3.947 0 50 JHAA COc1ccc(COC[C@@H](O)CN2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1OC 22923928 XNGCNPVJTCOMKG-SANMLTNESA-N 476.617 3.989 0 50 JHAA O=C(Cn1ccn2nc(-c3ccccc3)c(CO)c2c1=O)Nc1cc(C(F)(F)F)ccc1Cl 263617136 MEQUUVUHMFKQPE-UHFFFAOYSA-N 476.842 3.966 0 50 JHAA O=C(O)CC[C@H]1CN(Cc2cccnc2)CC[C@H]1N1CCN(c2cccc(C(F)(F)F)c2)CC1 299772902 BFSQCKUPKFCYPS-NZQKXSOJSA-N 476.543 3.978 0 50 JHAA COc1ccc([C@H](O)CNC(=O)COc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1OC 1875309061 PATKIERGWCRRDB-OAHLLOKOSA-N 467.362 3.970 0 50 JHAA CC(C)(C)OC(=O)NC[C@H]1CCCC[C@H]1NC(=O)N1CCC(NC(=O)NC2CCCCC2)CC1 1875342035 UQHIDDVBCFHTHI-WIYYLYMNSA-N 479.666 3.876 0 50 JHAA C[C@@H](c1ccccc1)N1C[C@H](C(=O)NS(=O)(=O)c2ccc(Br)cc2Cl)CC1=O 2325819422 DNJGZONRPLCXKD-GXTWGEPZSA-N 485.787 3.517 0 50 JHAA COC(=O)COc1c(Cl)cc(/C=C2/NC(=O)N(Cc3ccccc3F)C2=O)cc1Br 1131684 ZIHIAZSLQGGRSA-LZYBPNLTSA-N 497.704 3.886 0 50 JHAA COc1ccc(NC(=O)C2=C(C)NC(=S)N[C@H]2c2cccc(Br)c2)c(OC)c1 1162431 LPECDKLYPLYPON-SFHVURJKSA-N 462.369 3.898 0 50 JHAA O=C(COc1ccccc1)N[C@@H]1c2ccccc2C2(CCN(Cc3ccc4c(c3)OCO4)CC2)[C@H]1O 11782215 PBIAIBSIFHGONH-IZLXSDGUSA-N 486.568 3.560 0 50 JHAA Cc1ncc2c(c1CNC(=O)Cc1ccsc1)CCN(C(=O)c1ccccc1-n1cccn1)C2 11912709 YWTONQIRPWZAKC-UHFFFAOYSA-N 471.586 3.695 0 50 JHAA Cc1ccc(C(=O)N2CCC([C@]3(c4cccnc4)NC(=O)N(CCc4cccs4)C3=O)CC2)cc1 11913122 IGVAWNCROWENKI-HHHXNRCGSA-N 488.613 3.994 0 50 JHAA Cc1ccsc1C(=O)NCCCOc1ccc(CN2CCN(c3ccccn3)CC2)cc1 12134858 IGDWMJWIVFKVAJ-UHFFFAOYSA-N 450.608 3.973 0 50 JHAA COCCN(Cc1cc2ccc(OC)cc2nc1N(C)C)C(=O)CCc1ccccc1OC 12208678 HVWWNVQCFGJJTL-UHFFFAOYSA-N 451.567 3.926 0 50 JHAA COC(=O)C1=CN(c2ccc(C(=O)OC)cc2)C=C(C(=O)OC)C1c1ccccc1OC(C)C 12382817 GCGJHAOINNJUJV-UHFFFAOYSA-N 465.502 3.978 0 50 JHAA CN(C(=O)c1ccn(C)n1)[C@H](Cc1ccccc1)C1CCN(C(=O)[C@@H]2CCOC(C)(C)C2)CC1 12455791 JWUGASYPTTUOAF-ISKFKSNPSA-N 466.626 3.547 0 50 JHAA COc1ccc(CN2C[C@H](OCc3ccncc3)CN(C(=O)c3ccc(F)cc3Cl)CC2=O)cc1 14539200 ZNUJOUAPIHBJSH-QFIPXVFZSA-N 497.954 3.953 0 50 JHAA CCOC(=O)N1CCN(Cn2nc(COc3ccccc3)n(-c3ccccc3)c2=S)CC1 19818240 FBLRKUIIDHFTFQ-UHFFFAOYSA-N 453.568 3.714 0 50 JHAA CCOc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2C(=O)O)c2ccc(C)cc2)cc1 20239528 VEBBNDVEILJGKV-UHFFFAOYSA-N 468.531 3.926 0 50 JHAA COc1ccc(F)c(C[C@@]2(CCC(=O)N3CCN(C45CC6CC(CC(C6)C4)C5)CC3)CCC(=O)N2)c1 299786687 OMIKYCCKIBKYCL-KTUFCPCDSA-N 497.655 3.919 0 50 JHAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(O)c(OCC)c3)c(=O)n2[C@@H]1c1ccc(Cl)cc1 653624 FADXHTGSUKASLK-VLOXRPPESA-N 498.988 3.556 0 50 JHAA C[C@H]1CCc2c(sc3nc(SCC(=O)N4CCOCC4)n(-c4ccccc4)c(=O)c23)C1 1094051 JCAYBQLKNJMSJM-HNNXBMFYSA-N 455.605 3.523 0 50 JHAA COc1cc(NS(=O)(=O)c2ccc(NC(=O)[C@H](C)Oc3ccc(Cl)cc3Cl)cc2)ncn1 1154320 LXRNYSOSBHBBBB-LBPRGKRZSA-N 497.360 3.999 0 50 JHAA COCCCNc1sc(S(=O)(=O)Cc2ccccc2)nc1S(=O)(=O)c1ccc(C)cc1 2822313 SFDSPVILHOAHJM-UHFFFAOYSA-N 480.633 3.707 0 50 JHAA Cc1ccc(C(=O)N[C@H](c2nnc(SCC(=O)Nc3ncc(C)s3)n2C)C(C)C)cc1 2830367 OENNIBKOSPDWKP-KRWDZBQOSA-N 458.613 3.746 0 50 JHAA O=C(NCCCN1CCCC1=O)c1cc(-c2cccnc2)nc2ccc(Br)cc12 2867688 VKLPJGHWXFWQES-UHFFFAOYSA-N 453.340 3.802 0 50 JHAA CCC[C@H](NC(=O)/C(=C\c1ccc(Br)cc1)NC(=O)c1ccc(C)cc1)C(=O)O 6469167 IOJVBPJQXGHOAL-DYGKOUCMSA-N 459.340 3.898 0 50 JHAA CCO[C@H]1[C@H](NC(=O)c2ccco2)c2ccccc2C12CCN(C(=O)c1cscn1)CC2 11981407 JMRBHDGSBMYFHX-RTWAWAEBSA-N 451.548 3.800 0 50 JHAA COc1ccccc1-n1c(=O)n(CC(=O)Nc2ccccc2C(F)(F)F)c(=O)c2c(C)cc(C)nc21 12446458 REVLQLMLLLYSQQ-UHFFFAOYSA-N 498.461 3.830 0 50 JHAA CC(C)Cn1nc(C(=O)N2CCOCC2)c2c1CC[C@@H](NCc1ccc(OC(F)(F)F)cc1)C2 14744041 ZBQMERRRULBTQE-GOSISDBHSA-N 480.531 3.557 0 50 JHAA COc1cccc(CO[C@H]2CN(Cc3cccn3-c3cccnc3)CC(=O)N(Cc3ccccn3)C2)c1 14746898 ZQEQLDDBYIXJPC-NDEPHWFRSA-N 497.599 3.706 0 50 JHAA Cc1cc(Cl)ccc1O[C@@H](C)C(=O)N1CCC2(CC1)C[C@@H]2C(=O)N1CCN(c2ccccn2)CC1 14953743 JKFMBDVYVZSUHI-RBBKRZOGSA-N 497.039 3.788 0 50 JHAA O=C(NCCc1ccc(F)cc1)[C@@H]1C[C@@H](n2cnnn2)CN1Cc1ccc(-c2ccccc2)cc1 14995167 JLOFRXFFOZJWMQ-FTJBHMTQSA-N 470.552 3.654 0 50 JHAA Cn1cnnc1Sc1ccc(CN2CCC3(CC[C@@H](CNC(=O)c4ccccc4)O3)CC2)o1 19838250 NTPMJXLQZRXNTC-IBGZPJMESA-N 467.595 3.503 0 50 JHAA COC(=O)[C@H](Cc1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1)NC(C)=O 97756877 SETARZANBJZJKF-SANMLTNESA-N 453.542 3.944 0 50 JHAA COc1ccc([C@@H]2C=C(c3ccc(I)cc3)Nc3ncnn32)c(OC)c1 100711766 HDQKSGANKTWWJC-KRWDZBQOSA-N 460.275 3.956 0 50 JHAA O=C(c1cc(N2C(=O)[C@@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)ccc1Cl)N1CCN(c2ccc(F)cc2)CC1 103879995 BYHWLYWEZFXMRJ-WVZRZZCNSA-N 481.955 3.977 0 50 JHAA CC1CCC(NC(=O)C2CCN(C(=O)c3ncn4c3CO[C@H](c3ccccc3)C4)CC2)CC1 169758670 GYUHZYWVOWVUBJ-HCPAQRILSA-N 450.583 3.702 0 50 JHAA CS(=O)(=O)Nc1ccccc1C1=NN(S(=O)(=O)c2cccc(F)c2)[C@H](c2ccc(F)cc2)C1 225494883 PPRGAMGWQNJMCL-QFIPXVFZSA-N 491.541 3.876 0 50 JHAA C[C@@H]1[C@@H](N(CC(=O)N(C)[C@@H]2CCS(=O)(=O)C2)Cc2c(F)cccc2Cl)CCC[C@H]1C 248029897 HXLHBOKCJQKMKF-WOYCLPQFSA-N 459.027 3.751 0 50 JHAA Cc1c(C)c2c(OCC(=O)NC[C@H]3CC[C@H](C(=O)O)CC3)cc3c(c2oc1=O)CCC(C)(C)O3 252693886 GUORJAXLSPVJJM-QAQDUYKDSA-N 471.550 3.899 0 50 JHAA biogenic Cc1c(C)[n+]([O-])c([C@@H](c2cccc3cccnc23)C2C(=O)OC(C)(C)OC2=O)n1Cc1ccccc1 263587921 MVRQFUGISMDYLR-QFIPXVFZSA-N 485.540 3.919 0 50 JHAA O=C(NC[C@@H]1CCCN(C(=O)NCc2cccc(NC(=O)[C@H]3CCCO3)c2)C1)Nc1cccc(F)c1 1875342400 PKTMXGQLSJBVFF-WMZHIEFXSA-N 497.571 3.687 0 50 JHAA CC[C@@H](C)C[C@@H](NC(=O)c1ccc(NS(=O)(=O)c2ccc(Br)s2)cc1)C(=O)O 2325852137 UQAUULKHVRXYQG-BXUZGUMPSA-N 489.413 3.931 0 50 JHAA CCOc1ccc(NC(=O)C2=C(C)NC(=S)N[C@@H]2c2cc(OC)c(OC)c(OC)c2)cc1 708947 FUUNPHXNNPHXQZ-HXUWFJFHSA-N 457.552 3.543 0 50 JHAA CS(=O)(=O)N(CC(=O)NCCSCc1ccc(Cl)cc1Cl)c1ccccc1F 2989177 XQLGVBKAAUEKFK-UHFFFAOYSA-N 465.399 3.948 0 50 JHAA CCc1ccc(NC(=O)COc2ccc(N3C[C@@H](C(=O)NCc4ccccc4)CC3=O)cc2)cc1 9233636 WDPXVZGILGWNGI-QFIPXVFZSA-N 471.557 3.936 0 50 JHAA O=C(/C=C/c1ccc(F)c(F)c1)NC[C@H]1CCC2(CCN(C(=O)Cc3ccccc3)CC2)O1 11838712 MRCJSVUBBLXTDP-WFNSPDMASA-N 454.517 3.877 0 50 JHAA CCOc1ccc2nc(N3CCC[C@@H]3C(=O)N3CCC(CCN4CCCC4=O)CC3)nc(C)c2c1 11841863 BQIKOEJTRSEXIL-XMMPIXPASA-N 479.625 3.557 0 50 JHAA Cc1ccccc1C[C@H](C1CCN(C(=O)Cn2cnc3ccccc32)CC1)N(C)C(=O)Cn1cccn1 12053021 RDQRYTTWWQOCOH-HHHXNRCGSA-N 498.631 3.550 0 50 JHAA CO[C@@H](C(=O)N1CCC([C@H](Cc2ccccc2)N(C)C(=O)Cn2cccn2)CC1)c1ccccc1 12167645 NLVAHCQNDGANHO-AHKZPQOWSA-N 474.605 3.579 0 50 JHAA O=C1N(CCCc2cccnc2)C(=O)C2(CCN(Cc3ccccn3)CC2)N1Cc1ccccc1 14755931 BHOCZGBPLOGWTJ-UHFFFAOYSA-N 469.589 3.908 0 50 JHAA CC[C@H](NC(=O)c1cn(CCOC)cc(C(=O)NCc2cc(F)cc(F)c2)c1=O)c1cccs1 14882125 WZADTDNBOSBDNU-FQEVSTJZSA-N 489.544 3.646 0 50 JHAA CCC(CC)C(=O)N1CCC([C@@]2(c3ccccn3)NC(=O)N(CCc3cccs3)C2=O)CC1 14985207 BHGZSNPIRLFXCJ-VWLOTQADSA-N 468.623 3.808 0 50 JHAA CCOc1ccccc1/C=c1/sc2n(c1=O)[C@H](c1ccc(OC)cc1)C(C(=O)OC(C)C)=C(C)N=2 16699908 OBXQDOLOHRXMAV-WLGHQHAYSA-N 492.597 3.594 0 50 JHAA COC(=O)CC[C@H]1CN(Cc2cccc(Oc3ccccc3)c2)CC[C@H]1N1CCN(C)CC1 19811824 LVUIYNPHLYGMRB-JYFHCDHNSA-N 451.611 3.870 0 50 JHAA Cc1ccc(NC(=O)c2cc(NC(=O)CCCC(=O)O)ccc2N2CCOCC2)cc1Cl 22257866 LTQRQZKPTVMTAX-UHFFFAOYSA-N 459.930 3.931 0 50 JHAA COC(=O)CC[C@H]1CN(Cc2ccccc2)CC[C@H]1N1CCN(c2ccccc2OC)CC1 34925620 OIJYVUARTLZTEQ-BJKOFHAPSA-N 451.611 3.661 0 50 JHAA COc1ccc(CN2C(=O)c3cccc(N4CCN(Cc5ccccc5OC)CC4)c3C2=O)cc1 64044247 ZISGHSQDZVSFFC-UHFFFAOYSA-N 471.557 3.822 0 50 JHAA Cc1ccn(-c2ccc(N3CCN(C(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)CC3)nn2)n1 72115859 MIIVFXOAROUBFD-UHFFFAOYSA-N 465.867 3.997 0 50 JHAA O=C(CN1C(=O)N[C@@H](c2ccc(Cl)cc2)C2=C1COC2=O)Nc1ccc(Br)cc1F 169757842 VYJIIIBCAKBWHL-SFHVURJKSA-N 494.704 3.758 0 50 JHAA COc1ccccc1C(=O)N1[C@H](CC(=O)Nc2cc(Cl)ccc2C)C(=O)N[C@H]2CCCC[C@H]21 239038517 DJDDTYQCCFQBQZ-CEWLAPEOSA-N 469.969 3.938 0 50 JHAA Cc1nc(=O)c2c(C)c(C(=O)NC[C@H](CN3Cc4ccccc4C3=O)c3ccccc3)sc2[nH]1 1775972263 VYWMCJANSHMIHV-LJQANCHMSA-N 472.570 3.771 0 50 JHAA CCN1CCN(c2ccc(F)cc2[C@H](C)NC(=O)N(C)Cc2ccccc2N2CCOCC2)CC1 1875252863 NVKVDQFGKIDMNM-NRFANRHFSA-N 483.632 3.707 0 50 JHAA COC(=O)c1ccc(NC(=O)N2CCN([C@@H](C)c3nccs3)CC2)cc1Br 1875310877 FTDPJKVCZZEKBS-LBPRGKRZSA-N 453.362 3.603 0 50 JHAA C[C@@]1(C(=O)NC[C@H](NC(=O)c2cn[nH]c2)c2ccc3ccccc3c2)OCCc2ccccc21 1875360019 WPRFKOQHJXJTOQ-RPLLCQBOSA-N 454.530 3.638 0 50 JHAA Cc1ccc(Br)c(NS(=O)(=O)c2cccc(NC(=O)C3CC(C(=O)O)C3)c2)c1 1875387107 OXEDZSGPHADNFS-UHFFFAOYSA-N 467.341 3.608 0 50 JHAA COc1ccc(NC(=O)C(C(=O)Nc2ccc(OC)cc2)C(=O)Nc2ccc(OC)cc2)cc1 1158074 NLBPRKIFTHUKAN-UHFFFAOYSA-N 463.490 3.545 0 50 JHAA O=C(Nc1ccc(N2CCC(NCc3cnn(Cc4ccccc4)c3)CC2)cc1)c1cnccn1 11910143 HKBQJTVGYJGXCJ-UHFFFAOYSA-N 467.577 3.732 0 50 JHAA O=C(Nc1cc(C(=O)N[C@H]2CCCCNC2=O)c2c(c1)ncn2C1CCCC1)c1ccccc1 11911720 AYQHWODCZLJESE-NRFANRHFSA-N 459.550 3.802 0 50 JHAA COC(=O)c1cc(CNC(=O)c2ccccn2)cc(NS(=O)(=O)c2cccc(C(F)(F)F)c2)c1 12151564 MPZQYFBNTAEVNL-UHFFFAOYSA-N 493.463 3.618 0 50 JHAA CN(C(=O)C1CCOCC1)[C@H](Cc1ccccc1)C1CCN(C(=O)c2[nH]nc3c2CCCC3)CC1 12157540 DUGAVHVILRRCCM-RUZDIDTESA-N 478.637 3.637 0 50 JHAA O=C(c1nn(Cc2ccncc2)c2c1CN(Cc1cc3c(cc1Cl)OCO3)CC2)N1CCCC1 14745533 FVBPPFKZUNYRAJ-UHFFFAOYSA-N 479.968 3.503 0 50 JHAA COc1ccccc1N1CCN(C(=O)c2cnn(-c3nccc(-c4cccs4)n3)c2C)CC1 14994646 QTVVIHGDFFINBX-UHFFFAOYSA-N 460.563 3.670 0 50 JHAA CCN1CCN(C(=O)CN(c2cc(C(F)(F)F)ccc2Cl)S(=O)(=O)c2ccccc2)CC1 16346318 ZSTJGEMCZBJACE-UHFFFAOYSA-N 489.947 3.718 0 50 JHAA O=C1C[C@@H](Nc2ccc(I)cc2)C(=O)N1c1ccc(Br)cc1 100516650 GMWACYZHYGGOBS-CQSZACIVSA-N 471.092 3.798 0 50 JHAA O=C(Nc1ccc(Br)cc1)C1CCC(N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@@H]45)[C@H]3C2=O)CC1 239231185 VBUGPBVEQPTLFX-ORXAMUQLSA-N 469.379 4.000 0 50 JHAA O=C(c1cccc(NS(=O)(=O)c2ccc3nn[nH]c3c2)c1)N1CCn2cccc2[C@@H]1c1ccccc1 1875253075 NMGGTSSRTDMSET-VWLOTQADSA-N 498.568 3.806 0 50 JHAA CCOC(=O)c1sc(NC(=O)[C@@H](CC)Sc2nnc3c(n2)[nH]c2ccccc23)nc1C 2746298 RXYSZXLVTLTPGO-CYBMUJFWSA-N 456.553 3.957 0 50 JHAA Sc1nnc(Cn2nnc(-c3ccccc3)n2)n1-c1cnn(Cc2ccc(Cl)cc2Cl)c1 2808421 IYTHYDJXAULWAP-UHFFFAOYSA-N 484.376 3.809 0 50 JHAA O=C(COc1ccc(NS(=O)(=O)c2ccc3oc4ccccc4c3c2)cc1)N1CCOCC1 8780088 OXERNHLGHSJIID-UHFFFAOYSA-N 466.515 3.624 0 50 JHAA O=S(=O)(c1ccc(-c2ccccc2)cc1)N1CCN(c2ccc(Nc3cccnc3)nn2)CC1 11697721 GKSBPHYIXTUEDR-UHFFFAOYSA-N 472.574 3.793 0 50 JHAA CC(C)/C=C/C(=O)N1CCC([C@]2(c3ccccn3)NC(=O)N(CCc3cccs3)C2=O)CC1 12510727 JKKSRRLOBNVBQN-REJWQLKLSA-N 466.607 3.584 0 50 JHAA CC(=O)N1c2ccc(S(=O)(=O)N3CCC[C@@H](C(=O)Nc4cccc(Cl)c4)C3)cc2C[C@H]1C 15943473 HUAWISZIUATZGS-NVXWUHKLSA-N 475.998 3.677 0 50 JHAA O=C(c1ccc2c(c1)OCO2)N1CCC2(CC1)C[C@@H]2C(=O)N1CCN(C/C=C/c2ccccc2)CC1 19812982 SDABAEFYQLUDAF-PTGVWUEVSA-N 487.600 3.515 0 50 JHAA CCOc1ccc2oc(=O)cc(CN3CCN(CC(=O)Nc4ccc(C)cc4Cl)CC3)c2c1 20177524 GGKHRUHNQXSYDY-UHFFFAOYSA-N 469.969 3.910 0 50 JHAA COC(=O)CN(C)Cc1ccc2c(NC(=O)c3ccccc3Cl)c(C(=O)OC)sc2n1 39509493 IVGRZGVXVYVSAK-UHFFFAOYSA-N 461.927 3.593 0 50 JHAA COc1ccc(S[C@@H]2C[C@@H](C(=O)N3CCCN(C)CC3)N(Cc3c(F)cccc3F)C2)cc1 55132007 KCFPOPIGNUVDDA-YKSBVNFPSA-N 475.605 3.873 0 50 JHAA O=C(c1cc2occc2s1)N1CCN([C@@H]2CC(=O)N(c3cccc(C(F)(F)F)c3)C2=O)CC1 1349910053 AKUZEBRVFNCROG-OAHLLOKOSA-N 477.464 3.603 0 50 JHAA CCc1nccn1CCC(=O)N1CCCC(=O)N2CCCC[C@H]2CCc2cccc(c2)OCC1 1857705670 PTLZVXPLUUXXND-QHCPKHFHSA-N 466.626 3.851 0 50 JHAA CCOc1ccc([C@@H](C)NC(=O)C(=O)Nc2ccc(-n3cnc4ccccc43)nc2)cc1OC 1875254130 DRBIAYYWJTVOPJ-MRXNPFEDSA-N 459.506 3.644 0 50 JHAA COc1ccc(C(=O)N2CCC[C@H](C(=O)NC[C@H](CO)c3ccc(F)cc3)C2)c2ccccc12 1875309487 YZVCNTNDMSXTHD-VQTJNVASSA-N 464.537 3.732 0 50 JHAA CCn1c(=O)c(=O)[nH]c2cc(C(=O)N3Cc4cnn(-c5ccccc5Cl)c4CC(C)(C)C3)ccc21 2325826157 QYENHPUEQSWAEE-UHFFFAOYSA-N 491.979 3.774 0 50 JHAA Cc1ccc(OCC(=O)Nc2nc3ccc(S(C)(=O)=O)cc3s2)c(Br)c1 953120 FPWZLPWAIFTJAW-UHFFFAOYSA-N 455.355 3.788 0 50 JHAA CCOc1ccccc1N(CC(=O)Nc1ccccc1C(=O)N[C@H](C)c1ccccc1)S(C)(=O)=O 1127112 POMXOSITKGJVKX-LJQANCHMSA-N 495.601 3.981 0 50 JHAA COC(=O)c1ccccc1NC(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(OC)c(OC)c1 1204875 PMHULZSTKCSLEV-UHFFFAOYSA-N 498.557 3.633 0 50 JHAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)cc3)c(=O)n2[C@@H]1c1ccc(SC)cc1 2680929 NPCNOTSOLVEFNN-FBHQFGEZSA-N 480.611 3.529 0 50 JHAA COCC(=O)Nc1cc(C(=O)N(CC2CC2)C[C@@H]2CCCO2)c2c(c1)ncn2CCc1ccccc1 12099083 UTGZBMHDKAHDJL-QHCPKHFHSA-N 490.604 3.895 0 50 JHAA COc1ccc(CCN2C(=O)N(C(C)C)C(=O)C23CCN(Cc2ccc(OC)c(OC)c2)CC3)cc1 14530667 UVQKMIATXJSUAS-UHFFFAOYSA-N 495.620 3.962 0 50 JHAA O=C(Oc1cccc(-c2cnc3ccccc3n2)c1)c1cc(S(=O)(=O)N2CCOCC2)cs1 16489372 HRZPHFMIJSSAKO-UHFFFAOYSA-N 481.555 3.598 0 50 JHAA COc1cccc(C(=O)N(Cc2cccc(OCCN3CCOCC3)c2)Cc2ccccn2)c1 19743739 YGIIUAYGNXRALF-UHFFFAOYSA-N 461.562 3.644 0 50 JHAA COc1cccc(CN2CCN(c3cccc4c3C(=O)N([C@@H](C)c3nccs3)C4=O)CC2)c1 55225546 JWZOIWBEQKDDPD-KRWDZBQOSA-N 462.575 3.831 0 50 JHAA CC[C@H](C)C(=O)Nc1c(C(=O)OC)n(C[C@H]2CCCO2)c2ncc(N[C@H](C)CC(C)(C)O)cc12 104366520 RBWIQAUDNWHKQU-LZLYRXPVSA-N 474.602 3.948 0 50 JHAA Cc1cccc(N2C[C@H](C(=O)Oc3cccc(N4C(=O)[C@H]5[C@H](C)C=CC[C@H]5C4=O)c3)CC2=O)c1 226402624 DLUITBVSGBNKDB-VQWXRNEISA-N 458.514 3.655 0 50 JHAA COc1ccc2occ([C@@H]3CC(=O)Oc4c(C(C)=O)c(O)c5c(C)cc(=O)oc5c43)c(=O)c2c1 253410170 MXHHPQLJDFGYCT-ZDUSSCGKSA-N 462.410 3.566 0 50 JHAA biogenic O=C(O)CC[C@H]1CN(Cc2ccncc2)CC[C@H]1N1CCN(c2cccc(C(F)(F)F)c2)CC1 299763636 PUYSQUXGXPTKMD-NZQKXSOJSA-N 476.543 3.978 0 50 JHAA Cc1cc(C)cc(C(=O)N2CCC[C@@H](C(=O)OCc3cc(=O)n4cc(Cl)ccc4n3)C2)c1 919416737 JZNLFDKJAHXLCX-QGZVFWFLSA-N 453.926 3.560 0 50 JHAA Cc1ccc(NC(=O)CN2C(=O)N[C@]3(CCc4ccccc43)C2=O)c(-c2nc3ccccc3[nH]2)c1 920243203 GVGNGEOVNCBKOU-MHZLTWQESA-N 465.513 3.870 0 50 JHAA CCN1C[C@H](C(=O)N2CCC3(CC2)Cc2cccc(c2)Oc2cccc(c2)CCNC3=O)CCC1=O 952865252 QGYNYHBOXAIHOP-HSZRJFAPSA-N 489.616 3.561 0 50 JHAA C=CC(=O)N1CCC(C(=O)NCc2cccc(NC(=O)c3ccccn3)c2)(c2ccccc2)CC1 1776004381 QOBOPBPNHHDWKW-UHFFFAOYSA-N 468.557 3.697 0 50 JHAA O=C(NCCN=c1[nH]cnc2ccccc12)Nc1cccc(C(=O)N2CCCc3ccccc32)c1 1875258435 QBFQXOZBUHFJMT-UHFFFAOYSA-N 466.545 3.878 0 50 JHAA CNC(=O)c1cc(Oc2ccc(NCc3ccc(OCC(F)(F)F)nn3)cc2F)ccn1 1875333249 KQYRRBSYCMQZBN-UHFFFAOYSA-N 451.380 3.716 0 50 JHAA COc1ccc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2)c(OC)c1 1138397 PEWBPZJTWRNKAS-UHFFFAOYSA-N 462.549 3.614 0 50 JHAA CC(=O)N1c2ccccc2N(C(C)=O)C1c1ccc(C2N(C(C)=O)c3ccccc3N2C(C)=O)[nH]1 1618103 ZFYNBVLUAWWQRJ-UHFFFAOYSA-N 471.517 3.851 0 50 JHAA O=c1/c(=C/c2ccc(OS(=O)(=O)c3ccc(Cl)cc3)cc2)sc2nc3ccccc3n12 6208490 QIWXBYXQXUYZJK-MOSHPQCFSA-N 468.943 3.878 0 50 JHAA O=C1CC[C@](CCC(=O)N2CCN(c3ccccc3)C(=O)C2)(Cc2cccc3ccccc23)N1 11910991 ZNIHEATWXLYOEU-NDEPHWFRSA-N 455.558 3.687 0 50 JHAA CO[C@H]1[C@H](NC(=O)CSC)c2ccccc2C12CCN(Cc1ccc(NC(C)=O)cc1)CC2 12155082 IZTMZRRHXAOMBJ-RPBOFIJWSA-N 467.635 3.728 0 50 JHAA O=C(N[C@H]1CCCCNC1=O)c1ccc(N2CCC(NCc3cccc(C(F)(F)F)c3)CC2)cc1 12210426 WILBFXSPWLUGJA-QHCPKHFHSA-N 488.554 3.863 0 50 JHAA Cc1nc(N2CCC(C(=O)N3CCC[C@H](c4ccccc4)C3)CC2)nc2cc(S(C)(=O)=O)ccc12 12282488 OPPIBXOIRXKIIF-QFIPXVFZSA-N 492.645 3.964 0 50 JHAA CCc1ccc(S(=O)(=O)N2CCN(C(=O)Nc3ccccc3Br)CC2)cc1 13746558 FDCMGFDWZNACEW-UHFFFAOYSA-N 452.374 3.550 0 50 JHAA CC1=NN(C(=O)c2ccn(COc3ccc(Br)cc3Cl)n2)[C@@](O)(C(F)F)C1 13960096 DSGFIXZCVGELSC-INIZCTEOSA-N 463.666 3.511 0 50 JHAA Cc1cccc(NC(=O)c2cc(NC(=O)[C@@H]3CCCC[C@@H]3C(=O)O)ccc2N2CCOCC2)c1 15919296 LXEWKVNWRYYKDL-RTWAWAEBSA-N 465.550 3.913 0 50 JHAA CCOc1ccccc1N(CC(=O)NCc1ccncc1)S(=O)(=O)c1ccc(SC)cc1 16399689 UACBCBYLGKXCNX-UHFFFAOYSA-N 471.604 3.714 0 50 JHAA COc1ccc(CN2CCN(Cc3ccc(OC)c(OC)c3OC)CC2)cc1Br 19781596 PXWYKDXSOFTGLG-UHFFFAOYSA-N 465.388 3.801 0 50 JHAA O=C(NCc1cccnc1)[C@@H]1C[C@H](NCc2cccc(Cl)c2)CN1C1Cc2ccccc2C1 32513733 IAQLBRSNVFPZHP-AHWVRZQESA-N 461.009 3.751 0 50 JHAA COc1cccc(N2CCN(C(=O)[C@@H]3CCCN(c4cccc5c4C(=O)N([C@H]4CCOC(C)(C)C4)C5=O)C3)CC2)c1 240662540 PLZCXDSXQGWNKN-VWNXMTODSA-N 560.695 3.814 0 50 JHAA COc1ccccc1CNC(=O)C[C@@H](c1ccc(OC)c(OC)c1OC)c1c(O)cc(C)oc1=O 263586836 YKONQSBRONLIIB-SFHVURJKSA-N 483.517 3.527 0 50 JHAA biogenic O[C@@H](CN=c1nc(-c2ccncc2)[nH]c2ccccc12)COc1ccc(I)cc1 727432705 UMFHRPSDZGBXGR-KRWDZBQOSA-N 498.324 3.570 0 50 JHAA O=C(CN1CCN(C(=O)N[C@H](Cc2ccc(Cl)cc2)c2ccccn2)CC1)N1CCCCCC1 1875326011 KTLAQCBKOGMNIL-XMMPIXPASA-N 484.044 3.749 0 50 JHAA NS(=O)(=O)c1ccc(F)c(CNC(=O)Nc2ccc(C(=O)N3CCC[C@@H]3c3ccccc3)cc2)c1 1875361976 KMJWFULCNVERJL-HSZRJFAPSA-N 496.564 3.772 0 50 JHAA O=C(C/C=C/Cc1ccccc1)N[C@@H]1Cc2ccccc2[C@H]1NC(=O)c1cnn(C(F)F)c1 2325877757 ZHMYTEKHANKLSQ-NDOSEIJPSA-N 450.489 3.979 0 50 JHAA O=C(CN(Cc1ccccc1Cl)S(=O)(=O)c1ccc(Cl)cc1)NCc1ccncc1 1015451 TVHUXIVWLFGYCF-UHFFFAOYSA-N 464.374 3.896 0 50 JHAA O=C(CCCN1C(=O)c2ccccc2C1=O)Nc1sc2c(c1C(=O)NCc1ccco1)CCC2 1134591 BTNOGGLWFRDYAX-UHFFFAOYSA-N 477.542 3.775 0 50 JHAA Cc1ccc(S(=O)(=O)N2C(=O)CC[C@H]2C(=O)Nc2cc(C(F)(F)F)ccc2Cl)cc1 2858825 VWQASHNERSTIBW-INIZCTEOSA-N 460.861 3.986 0 50 JHAA Cc1ccc(Cl)cc1-n1c(=O)c2cc3c(=O)n(-c4cc(Cl)ccc4C)c(=O)c3cc2c1=O 3664105 DUCHZUZRWJQTEI-UHFFFAOYSA-N 465.292 3.814 0 50 JHAA COC(=O)c1cccc(C(=O)N2CCc3c(cnc(C)c3CNC(=O)/C=C/c3cccs3)C2)c1 12027287 WLAQOBCQZJZQPQ-CMDGGOBGSA-N 475.570 3.766 0 50 JHAA O=C(Cc1ccc(F)cc1)N1CC[C@@H]2[C@H](CCCN2C(=O)[C@@H]2CCCN(c3ccccn3)C2)C1 12149716 GGSZRVJUNBODQY-CQOQZXRMSA-N 464.585 3.519 0 50 JHAA CCN(CC)C(=O)c1cc(=O)n(CC(=O)Nc2cccc(Br)c2)c2ccccc12 12411550 JSUQFTGQEWFVFA-UHFFFAOYSA-N 456.340 3.885 0 50 JHAA biogenic,in-vitro CCn1nc(C)c(CN2CCc3c(c(C(=O)NCc4nccs4)nn3Cc3ccccc3)C2)c1C 14532974 QHCDIXBTEVOYTE-UHFFFAOYSA-N 489.649 3.709 0 50 JHAA COc1ccc(CN2C[C@H](OCc3ccccc3F)CN(C(=O)c3csc(C)n3)CC2=O)cc1 14542774 PAPLGLXKWSYXNW-NRFANRHFSA-N 483.565 3.669 0 50 JHAA Cc1ccsc1C(=O)N1CCc2c(c(C(=O)N3CCC(O)CC3)nn2CCCc2ccccc2)C1 14745879 KSFKIFXCGBJBJV-UHFFFAOYSA-N 492.645 3.681 0 50 JHAA CCC[C@]1(C2CCN(C(=O)CCc3ccc(OC)cc3)CC2)NC(=O)N(Cc2ccco2)C1=O 14881543 KWCUEDUQZWVFQB-AREMUKBSSA-N 467.566 3.750 0 50 JHAA Cc1ccn(CCC(=O)N2CCC([C@@H](Cc3ccccc3)N(C)C(=O)c3ccccn3)CC2)n1 14994376 NSRRSQSURKUSMU-RUZDIDTESA-N 459.594 3.599 0 50 JHAA Cc1cc(C(=O)N2CCCCC2)c2c(=O)n(Cc3ccccc3F)c(=O)n(-c3ccccc3)c2n1 20345208 MDORWIDLCQIQNK-UHFFFAOYSA-N 472.520 3.669 0 50 JHAA CCc1ccc(CN2CCc3c(C(=O)OC)c(OCc4ccc(F)cc4)cc(=O)n3CC2)o1 20997624 BEFVJDICDUWENG-UHFFFAOYSA-N 454.498 3.567 0 50 JHAA COc1cc(C)c(CN2CCc3c(C(=O)NCc4ccsc4)c(OC)cc(=O)n3CC2)cc1C 23129252 ZUDAWNSVYHZGAO-UHFFFAOYSA-N 481.618 3.532 0 50 JHAA COc1cccc(-c2cc(C(=O)NC[C@@H]3C[C@H]4C=C[C@H]3C43CC3)cc(-n3cnnn3)c2)c1OC 104317644 BZMOOUUJSHMIOD-NNMXDRDESA-N 457.534 3.679 0 50 JHAA COc1ccc(-c2cc(=O)oc3cc(OCC(=O)NC[C@H]4CC[C@H](C(=O)O)CC4)ccc23)cc1 238950785 ZMGPMCNHOUGQGK-SAABIXHNSA-N 465.502 3.855 0 50 JHAA biogenic O=C(Nc1ccc(Cl)cn1)[C@@H]1CCCN(C(=O)c2ccccc2SCC(=O)N2CCCC2)C1 487472024 KFQVMKWOVDFQIT-QGZVFWFLSA-N 487.025 3.940 0 50 JHAA CC(C)(O)CN(Cc1ccccc1)C(=O)c1ccc(=O)n(CCOc2ccccc2Cl)c1 1295590412 NIIJDLBSZPIDCZ-UHFFFAOYSA-N 454.954 3.994 0 50 JHAA COc1ccc([C@H](O)c2cc(-c3ncnc4cc(N5CCOCC5)ccc34)c(F)cc2Cl)nn1 1772768777 MOWXJLUYGFNTAL-XMMPIXPASA-N 481.915 3.806 0 50 JHAA CN(C)S(=O)(=O)c1cccnc1C(=O)Nc1nc([C@H]2CCC[C@@H](C(F)(F)F)C2)cs1 1875354405 GOEBIWHTMJMURX-NWDGAFQWSA-N 462.519 3.877 0 50 JHAA COc1ccc(NC(=O)N[C@@H]2CCN(c3cc(C(F)(F)F)nc(-c4ccncc4)n3)C2)cc1 1875389483 QEHHFAAFUSBJTM-MRXNPFEDSA-N 458.444 3.966 0 50 JHAA COc1ccc(Br)cc1S(=O)(=O)N(CC(=O)NCc1ccccc1)c1ccccc1 1153589 SNYGVHONHCWTPD-UHFFFAOYSA-N 489.391 3.969 0 50 JHAA COCCNC(=O)c1nn2c(c1Br)N[C@H](c1cccs1)C[C@@H]2C(F)(F)F 2248721 OMYQYVRORYRESK-WCBMZHEXSA-N 453.284 3.744 0 50 JHAA CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccsc3)c(=O)n2[C@@H]1c1ccc(SC)cc1 8399152 UBFVVRXDEHOLOE-GTENMVSRSA-N 456.614 3.582 0 50 JHAA CCC(=O)N1CCc2cc(S(=O)(=O)N[C@@H](Cc3ccccc3)C(=O)Nc3ccc(C)cc3)ccc21 8596061 STKZSDYHHMFUCD-DEOSSOPVSA-N 491.613 3.822 0 50 JHAA C[C@H]1C[C@H](C)CN(CCCNC(=O)CN2C(=O)c3cccnc3Oc3ccc(Cl)cc32)C1 9151502 LWZLKMKMIQPJML-IRXDYDNUSA-N 456.974 3.972 0 50 JHAA CCn1c(-c2cccc(OC)c2)nc2cc(NC(C)=O)cc(C(=O)N3CCC[C@H](OC)C3)c21 11910635 UEYAINMBCMJKDV-FQEVSTJZSA-N 450.539 3.941 0 50 JHAA COCCCNC(=O)[C@H]1CCCN(c2cccc3c2C(=O)N(c2cccc(Cl)c2)C3=O)C1 12246788 XBXMHMJQNOYCGO-INIZCTEOSA-N 455.942 3.510 0 50 JHAA COC(=O)c1sc2nc(CN(C)Cc3nnc(C)o3)ccc2c1NC(=O)c1ccccc1 55074136 DNWWLIPYLJZRQU-UHFFFAOYSA-N 451.508 3.659 0 50 JHAA CC1(c2ccccc2)COC2(OC1)C(=O)N(CN1CCN(Cc3ccccc3)CC1)c1ccccc12 96523221 CYXRQBBXGFVPHU-UHFFFAOYSA-N 483.612 3.966 0 50 JHAA CC(=O)[C@@H]1[C@H]2c3ccccc3O[C@@]1(C)N=c1s/c(=C/c3ccc(OCc4ccccc4)cc3)c(=O)n12 226374935 FFSALBXSOSQVEY-ICPLMUBKSA-N 496.588 3.854 0 50 JHAA O=C1[C@@H]2[C@H](Cc3ccccc3)N[C@H](c3cccnc3)[C@H]2C(=O)N1c1ccc(Br)cc1 245239978 JGAFSLQGKQERLF-LNRXMEIDSA-N 462.347 3.906 0 50 JHAA CO[C@@H]1O[C@@H](COCc2ccccc2)[C@H](OCc2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@@H]1O 257355799 CSKXHGLTJOLBFB-LFGITCQGSA-N 478.541 3.746 0 50 JHAA O=C(OCc1noc(-c2ccccc2)n1)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1 784495758 VSTFEOKDCSPASB-UHFFFAOYSA-N 461.499 3.845 0 50 JHAA O=C(NCc1nnc(-c2ccccc2)s1)c1ccc2c(=O)n(-c3ccccc3)c(O)nc2c1 1875332547 XZQMKVDXAQKKSH-UHFFFAOYSA-N 455.499 3.540 0 50 JHAA O=C(O)[C@H](Cc1c[nH]c2cc(F)ccc12)NC(=O)[C@@H]1CCCN(c2nc3ccccc3s2)C1 1875351320 RWRSRKLSNIFQKZ-VLIAUNLRSA-N 466.538 3.945 0 50 JHAA O=C(c1ccc(Cl)s1)N1CCC(C(=O)N2CCC[C@H]2Cn2cc(-c3ccncc3)nn2)CC1 1875362497 HQUUGTOPAKSELL-SFHVURJKSA-N 485.013 3.598 0 50 JHAA CC(=O)Nc1ccc(S(=O)(=O)N(CCO)C(=O)[C@H](CC(C)C)c2ccc(Cl)cc2)cc1 2325841798 GLDSFRAJYYMHLP-OAQYLSRUSA-N 466.987 3.638 0 50 JHAA COc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)N(C)Cc4cnn(C)c4C)cc3n2)cc1OC 1071456 ZAGILYFEOKDHLX-UHFFFAOYSA-N 488.470 3.746 0 50 JHAA COc1ccc(CCNC(=O)CN(c2ccc(OC)c(Cl)c2)S(=O)(=O)c2ccccc2)cc1 2986877 XUMACJUWIABUAK-UHFFFAOYSA-N 488.993 3.911 0 50 JHAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc4ccccc34)c(=O)n2[C@H]1c1ccccc1OC 2992383 ODUBQXJLLRNWAY-ZDQFFALBSA-N 484.577 3.960 0 50 JHAA CN1CCN(c2ccc(NC(=O)c3cc(I)ccc3Cl)cc2)CC1 8444088 CCZXIVWFBIHPSR-UHFFFAOYSA-N 455.727 3.949 0 50 JHAA CCc1ccc(O[C@H](C)c2nnc(SCC(=O)N3CCN(c4ccccc4)CC3)n2C)cc1 9264640 UUYIGANPAYCKFH-LJQANCHMSA-N 465.623 3.958 0 50 JHAA COc1ccc2c(c1)NC(=O)[C@@H]2CC(=O)N1CCC(n2c(C3CCC3)nc3cccnc32)CC1 11787433 QSTONUAHHZYJNI-HXUWFJFHSA-N 459.550 3.997 0 50 JHAA COc1ccc(CCNC(=O)c2cn(C3CCCC3)cc(C(=O)N3CCCCC3)c2=O)cc1OC 12039518 OVTRVXCQPLARNJ-UHFFFAOYSA-N 481.593 3.579 0 50 JHAA CC[C@]1(C2CCN(Cc3ccc4c(c3)CCO4)CC2)NC(=O)N(CCc2scnc2C)C1=O 12199671 NDABNIWSCCTZTO-RUZDIDTESA-N 468.623 3.542 0 50 JHAA Cc1csc([C@@H](C)N(C)C(=O)C[C@]2(c3cccc(F)c3)CC(=O)N(Cc3cccnc3)C2=O)n1 12244968 KICLTHFSLSNAMC-CRICUBBOSA-N 480.565 3.792 0 50 JHAA CC(C)CCNc1cc(C(=O)NCCn2ccnc2)cc(S(=O)(=O)Nc2ccccc2)c1 14753448 FPNCCTXCODZXJP-UHFFFAOYSA-N 455.584 3.572 0 50 JHAA COC[C@H](C)NC(=O)c1sc2ncnc(NCC3(c4ccccc4)CCOCC3)c2c1C 14987237 KEKWZSMXWGPLBQ-INIZCTEOSA-N 454.596 3.925 0 50 JHAA COc1ccccc1Cn1cc(C(=O)NCc2ccc(C)o2)c(=O)c(C(=O)N2CCCC[C@H]2C)c1 14991037 NVVCXQCOHKVUMU-GOSISDBHSA-N 477.561 3.751 0 50 JHAA COc1ccc(C[C@@]2(CCC(=O)N3CCC(Oc4ccccc4F)CC3)CCC(=O)N2)cc1 15070333 WCDQHAOBYPKCON-SANMLTNESA-N 454.542 3.876 0 50 JHAA Cc1ncc2c(c1CNC(=O)c1ccc3[nH]cnc3c1)CCN(Cc1ccc3c(c1)CCO3)C2 19229360 GZSOHACEGMVNMY-UHFFFAOYSA-N 453.546 3.690 0 50 JHAA COC(=O)c1c(OCCc2ccsc2)cc(=O)n2c1CCN(Cc1ccc(F)c(OC)c1)CC2 19743754 VRNKTAXTBUKRCM-UHFFFAOYSA-N 486.565 3.524 0 50 JHAA COc1ccc(CC(=O)N2CCC[C@H]2c2nc(-c3ccc(OC)c(OC)c3)no2)cc1OC 169754676 DRPASYLWEYKZFG-KRWDZBQOSA-N 453.495 3.677 0 50 JHAA COc1ccc(CN2C=C(C(=O)OCc3noc(-c4ccc(C)c(C)c4)n3)C(C)=NS2(=O)=O)cc1 169755100 CKXGKJKSRYYJRO-UHFFFAOYSA-N 496.545 3.511 0 50 JHAA O=c1c2c(CO)c(-c3cccc(F)c3)nn2ccn1Cc1nc(-c2ccc(Cl)cc2)no1 263617282 NBFRFLHLNNAPCL-UHFFFAOYSA-N 451.845 3.546 0 50 JHAA N[C@H]1C[C@@H](C(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)N(Cc2cccc(Cl)c2)C1 299778213 GEHUYAYGLJRWQO-FPOVZHCZSA-N 466.935 3.609 0 50 JHAA Cc1ccc(CNC(=O)c2cn(CCc3ccccn3)cc(C(=O)NCCC(C)C)c2=O)cc1 299801679 WZEYZMKSEZMTGL-UHFFFAOYSA-N 460.578 3.500 0 50 JHAA COC(=O)c1cc(OC)c(OC)cc1NC(=O)c1ccc(S(=O)(=O)c2ccccc2)s1 1857800801 PBOKAIXWHSGJNR-UHFFFAOYSA-N 461.517 3.637 0 50 JHAA Cc1ccc2n[nH]cc2c1C(=O)NC[C@@H]1Cc2ccccc2CN1C(=O)[C@H](C)c1cccnc1 1875361489 TVPMEOHVWOYKMT-GCJKJVERSA-N 453.546 3.753 0 50 JHAA C[C@@H]1OCC[C@@]1(O)CNC(=O)[C@@H](Oc1ccc(Br)cc1Br)c1ccccc1 2325861713 YRJYPETXALIMIA-YHJVDBJQSA-N 499.199 3.988 0 50 JHAA Cc1ccccc1NC(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2 783978 RTXAJNKBFAANRS-UHFFFAOYSA-N 456.495 3.739 0 50 JHAA CCOC(=O)C1=C(N)N2C(=O)[C@@H](C)SC2=C(C(=O)OCC)[C@H]1c1ccc(Cl)cc1Cl 1076511 ZNCVVZOMUWLFFN-RNCFNFMXSA-N 471.362 3.563 0 50 JHAA CCn1c(SCC(=O)Nc2ccc(OC)cc2)nnc1[C@@H](C)NC(=O)c1ccccc1C 1130794 VEWBXKXNWPJQEG-MRXNPFEDSA-N 453.568 3.837 0 50 JHAA COc1ccc(C(=O)N[C@@H](NC(=S)Nc2cccc(C(=O)O)c2)C(Cl)(Cl)Cl)cc1 1232183 ZPODBWPRKGIUEJ-INIZCTEOSA-N 476.769 3.806 0 50 JHAA COc1ccc(C(=O)N[C@H](C)c2nnc(SCC(=O)Nc3nc4ccccc4s3)n2C)cc1 2880951 NOHRAUAMJSLBMK-CYBMUJFWSA-N 482.591 3.655 0 50 JHAA Cc1ccc2c(=O)c(C(=O)c3cccc(Cl)c3)cn(CC(=O)Nc3ccc4c(c3)OCCO4)c2n1 8599207 ZEUSPAWIHWZODL-UHFFFAOYSA-N 489.915 3.999 0 50 JHAA O=C(CC[C@H]1CCCN(C(=O)c2cccc(N3CCCC3=O)c2)C1)NCc1ccccc1F 11718835 FYENVBRJUCXQQT-LJQANCHMSA-N 451.542 3.901 0 50 JHAA COc1cccc(C[C@@H](C2CCN(C(=O)[C@H]3CC=CCC3)CC2)N(C)C(=O)c2ccn(C)n2)c1 11909435 SMMHTJMWMCWSLW-DHLKQENFSA-N 464.610 3.707 0 50 JHAA Cc1ccc2nc(C)cc(C(=O)N3CCc4c(c(C(=O)NCc5ccccn5)nn4CC4CC4)C3)c2c1 14535355 PIWSSNLMDCPTLH-UHFFFAOYSA-N 494.599 3.982 0 50 JHAA CCn1c(C(=O)OC)c(NC(=O)[C@H]2CCOC2)c2cc(NCc3cnn(-c4ccccc4)c3)cnc21 14536457 PRKOLOIWFLUCHP-SFHVURJKSA-N 488.548 3.616 0 50 JHAA Cc1ccc2occ(CN3CCc4c(c(C(=O)N(C)C)nn4Cc4ccccc4)C3)c(=O)c2c1 14732175 YCJBVSDKYASWIH-UHFFFAOYSA-N 456.546 3.606 0 50 JHAA CCOC(=O)c1nn(CCCc2ccccc2)c2c1CN(Cc1cccn1-c1ncccn1)CC2 14749202 FKUDVMHQBLKBID-UHFFFAOYSA-N 470.577 3.832 0 50 JHAA COc1ccc(S[C@@H]2C[C@@H](C(=O)N3CCCN(C)CC3)N(Cc3ccc(F)cc3F)C2)cc1 15067774 RHSVKNHUFDJSLU-VWNXMTODSA-N 475.605 3.873 0 50 JHAA COc1ccccc1N(CC(=O)NCCOc1ccc(Cl)cc1)S(=O)(=O)c1ccccc1 15745865 WJQVIXZCVPOBAG-UHFFFAOYSA-N 474.966 3.739 0 50 JHAA COc1cc(C(=O)N2CCN(Cc3ccc(OC)c4ccccc34)CC2)cc(OC)c1OC 19723113 YJTFYLPEERMZQI-UHFFFAOYSA-N 450.535 3.832 0 50 JHAA CCOc1ccc2oc(=O)cc(CN3CCN(CC(=O)Nc4ccc(F)c(Cl)c4)CC3)c2c1 22752867 BBDAHOANYVIPKL-UHFFFAOYSA-N 473.932 3.741 0 50 JHAA biogenic,in-vitro O=C(c1ccc(F)cc1)[C@@H]1[C@@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@@H]2[C@@H]2c3ccccc3C=NN12 229898814 BKRNNNGRVLWANT-BJESRGMDSA-N 457.436 3.726 0 50 JHAA O=C(NC1CCN(Cc2nnn3c2CO[C@@H](c2ccccc2F)C3)CC1)c1ccc2cc[nH]c2c1 263615914 FXLIXTVRHRGPKB-RUZDIDTESA-N 474.540 3.564 0 50 JHAA CN1CCCOc2cccc(c2)[C@@H]2N(Cc3ccncc3)CC[C@]23C(=O)N(CC1=O)c1ccccc13 952863211 TVGHCQWNWOMZMC-LMSSTIIKSA-N 482.584 3.554 0 50 JHAA O=C(c1cc(N2CCOCC2)no1)N1CCCCN2CCCC[C@H]2CCc2cccc(c2)OCC1 1857697123 WESTYWMSAQJARF-QHCPKHFHSA-N 482.625 3.613 0 50 JHAA Cc1cc(F)ccc1N1CCC[C@H](NC(=O)N[C@H]2CCCN(c3ccc(F)cc3C)C2=O)C1=O 2325816573 BAAQSGLWNQNFPG-PMACEKPBSA-N 470.520 3.572 0 50 JHAA CC(C)(C)NC(=O)c1ccc(NC(=O)COc2ccc(I)cc2)cc1 1110415 XZTDCZKSRVELMT-UHFFFAOYSA-N 452.292 3.837 0 50 JHAA COc1ccc(CCNC(=O)c2cc3c(n(-c4ccccc4)c2=O)CC(C)(C)CC3=O)cc1OC 1150682 JADKQHODCGQMCI-UHFFFAOYSA-N 474.557 3.982 0 50 JHAA COc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)Nc2ccc(Br)cc2)cc(OC)c1OC 1194810 SKMZKUBYEORATO-SFHVURJKSA-N 476.327 3.742 0 50 JHAA CCc1ccc(NC(=O)[C@@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)C(=O)O)cc1 1786945 BMRBVRCSVFQNPL-VXKWHMMOSA-N 461.470 3.723 0 50 JHAA COc1ccc(S(=O)(=O)N(C)CC(=O)Nc2ccc(Oc3ccccc3)cc2)cc1OC 2841623 ZITJVGHHYGDKPF-UHFFFAOYSA-N 456.520 3.755 0 50 JHAA Cc1ccc(S(=O)(=O)N(CC(=O)N2CCN(c3ccccc3)CC2)C2CCCCC2)cc1 9720750 JDXXVWXRXPUXSW-UHFFFAOYSA-N 455.624 3.667 0 50 JHAA COc1ccc([C@@]2(CC(=O)N(C)C[C@@H]3Cc4ccccc4O3)CC(=O)N(CCC(C)C)C2=O)cc1 11786487 ZMHPPVGBNXLXFK-NEKDWFFYSA-N 478.589 3.590 0 50 JHAA CCCN1CCN(C(=O)c2cc(NC(C)=O)c3c(c2)nc(-c2ccccc2F)n3CC)CC1 11972254 AVGJSXYNZQIQBL-UHFFFAOYSA-N 451.546 3.989 0 50 JHAA COc1cc(C(=O)N(CCN(C)C)Cc2cc3cccc(C)c3nc2N(C)C)cc(OC)c1OC 12038423 CZZFNZPVGMFJCF-UHFFFAOYSA-N 480.609 3.839 0 50 JHAA CCn1cc(CN2CCC3(CC2)C[C@H]3C(=O)N2CCN(C/C=C/c3ccccc3)CC2)c(C)n1 12155952 WOUOZGMYWTUHRY-ZRFNAWPJSA-N 461.654 3.671 0 50 JHAA COc1ccc(CCNC(=O)CC[C@]2(Cc3ccc(SC)cc3)CCC(=O)N2)cc1OC 12201460 OQFGOUGBOBARNU-RUZDIDTESA-N 456.608 3.756 0 50 JHAA CCN(CC)C(=O)c1cc(=O)n(CC(=O)Nc2ccc(Br)cc2)c2ccccc12 12411536 LUUQBOAIGHFHJD-UHFFFAOYSA-N 456.340 3.885 0 50 JHAA biogenic,in-vitro Cc1ccc([C@H]2Cc3c(C(=O)N4CCN(C=O)CC4)c(=O)cc(C)n3-c3ccccc3S2)s1 14978675 IBEFLYREHSTHAX-HSZRJFAPSA-N 479.627 3.820 0 50 JHAA COC(=O)c1ccc(N2CCN(C)CC2)c(NC(=O)c2cc(Br)ccc2Cl)c1 16189154 FRKUJCGSWZJCCU-UHFFFAOYSA-N 466.763 3.893 0 50 JHAA C[C@@H]1CCc2c(sc(NC(=O)[C@H]3CC=CC[C@@H]3C(=O)O)c2C(=O)NCc2cccnc2)C1 20562613 IEVMCWZJCFFHPB-PVAVHDDUSA-N 453.564 3.803 0 50 JHAA O=C(CN(C(=O)c1ccc(Cl)cc1)N1C(=O)[C@H]2[C@H]3C=C[C@H]([C@H]2C1=O)[C@@H]1C[C@@H]31)c1cccs1 244719242 LZNKKONGBHNSDE-NQDKFLQJSA-N 466.946 3.695 0 50 JHAA Cc1cc(N2CCN(CC(=O)N(Cc3ccccc3)c3nc4c(C)cccc4s3)CC2)n[nH]1 1875325183 JGFXSXYHKCRCLA-UHFFFAOYSA-N 460.607 3.992 0 50 JHAA COc1ccccc1O[C@H](C)CNC(=O)CCCCc1cn(-c2cc(F)c(C(=O)O)c(F)c2)nn1 1875355234 DSIGDGCGQXOTGZ-OAHLLOKOSA-N 488.491 3.549 0 50 JHAA O=C(N[C@@H](CNC(=O)[C@H]1CCCc2ccnn21)c1ccc2ccccc2c1)c1cncc(F)c1 1875360796 LQZHTQGDDFIEBL-BJKOFHAPSA-N 457.509 3.735 0 50 JHAA C[C@@H](Sc1nc(CC(=O)Nc2nnc(Cc3ccc(C(F)(F)F)cc3)s2)cs1)C(N)=O 2325852416 DULUJFZBWADZLW-SECBINFHSA-N 487.554 3.751 0 50 JHAA C[C@H]1CCN(C(=O)C(=O)Nc2cccc(NC(=O)Nc3cccc(C(F)(F)F)c3)c2)C[C@H]1C(=O)O 2325878218 IGOUEKSZTFRICE-SCLBCKFNSA-N 492.454 3.857 0 50 JHAA CCOC(=O)C1=C(C)NC(=O)N[C@@H]1c1ccc(OC)c(COc2ccccc2C(=O)OCC)c1 625103 CCYXNCGNDIWCOV-JOCHJYFZSA-N 468.506 3.642 0 50 JHAA COc1ccc(S(=O)(=O)N(CC(=O)Nc2cc(OC)ccc2OC)c2ccccc2)cc1 821443 BZZWIPBYMWCRCS-UHFFFAOYSA-N 456.520 3.546 0 50 JHAA CC(C)Cc1cc(CN2CCC3(CC2)c2ccccc2[C@@H](NC(=O)COc2ccccc2)[C@@H]3O)n[nH]1 11785009 YVNKGCDYVQNECL-IZLXSDGUSA-N 488.632 3.753 0 50 JHAA COCCCN1C(=O)C[C@](CC(=O)N2CC[C@@H](c3ccccc3Cl)C2)(c2ccccc2OC)C1=O 11840160 PBNQRJOLMXTJQQ-XHCCPWGMSA-N 499.007 3.788 0 50 JHAA COc1cccc(CC(=O)N2CCC([C@H](Cc3ccccc3)N(C)C(=O)c3cc(C)nn3C)CC2)c1 12156482 OKPATLGRNNEMRZ-SANMLTNESA-N 488.632 3.902 0 50 JHAA COCC(=O)Nc1c(C(=O)OC)n(CCc2ccc(OC)cc2)c2ncc(NCc3ccco3)cc12 14742940 HEIZWHUEAOSFEC-UHFFFAOYSA-N 492.532 3.864 0 50 JHAA COc1ccc(S[C@H]2C[C@@H](C(=O)N3CCOCC3)N(C3C4CC5CC(C4)CC3C5)C2)cc1 14969129 QQXKRPWLLKOEJE-TYNAOWFZSA-N 456.652 3.914 0 50 JHAA CN1C(=O)C[C@](CC(=O)N2CCC[C@@H](OCc3ccccc3)C2)(c2ccccc2Cl)C1=O 15005017 PSEZVMXAHIROQZ-CLOONOSVSA-N 454.954 3.564 0 50 JHAA Cc1c(NC(=O)CN2C(=O)S/C(=C/C=C/c3ccccc3)C2=O)c(=O)n(-c2ccccc2)n1C 15799281 NGBHCFARQOZPPW-NSWHACQGSA-N 474.542 3.716 0 50 JHAA CCOC(=O)c1c(NC(=O)CN2CCN(Cc3ccccc3Cl)CC2)sc(C)c1C 20168040 JOGPQAJEFZYZON-UHFFFAOYSA-N 450.004 3.951 0 50 JHAA CCn1nccc1CN(CCc1ccc(OC)c(OC)c1)S(=O)(=O)c1ccc(C)c(C)c1 20602086 BMEFHKWGINIKQO-UHFFFAOYSA-N 457.596 3.971 0 50 JHAA 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3.560 0 50 JHAA CCC(=O)N(CCc1ccc(OC)cc1)[C@@H]1CC(=O)N(c2ccc(Br)cc2)C1=O 706340 PJBXEIBHURAPHP-LJQANCHMSA-N 459.340 3.571 0 50 JHAA COc1ccc(NC(=O)CN(c2cc(C(F)(F)F)ccc2Cl)S(C)(=O)=O)cc1OC 1167744 YYZSTGRBAKIISU-UHFFFAOYSA-N 466.865 3.781 0 50 JHAA CN(C)S(=O)(=O)c1cc(C(=O)Nc2ncn(Cc3ccccc3Cl)n2)c(Cl)cc1Cl 2793127 SCIONDYJVDNLAB-UHFFFAOYSA-N 488.784 3.789 0 50 JHAA Cc1ccccc1C[C@]1(C2CCN(C(=O)C3=CCCCC3)CC2)NC(=O)N(CCCN(C)C)C1=O 11872069 IPTBSPHNEWADGK-MUUNZHRXSA-N 480.653 3.519 0 50 JHAA Cc1c(CN2CCC([C@@]3(CC(C)C)NC(=O)N(CCc4cccs4)C3=O)CC2)cnn1C 11909201 WENITRRBCSNFRO-XMMPIXPASA-N 457.644 3.581 0 50 JHAA COc1ccc(CNC(=O)c2c(OC)cc(=O)n3c2CCN(CC2=CC[C@H]4C[C@@H]2C4(C)C)CC3)cc1 12124196 VKSWDKQMNXAOFV-GMAHTHKFSA-N 491.632 3.646 0 50 JHAA Cn1ccnc1[C@@H](O)C1CCN(C(=O)CCN2Cc3ccccc3O[C@H](c3ccccc3)C2)CC1 12151351 YZAUVLVRPXYSCY-BDYUSTAISA-N 474.605 3.718 0 50 JHAA COC(=O)c1cc(C2CC2)nc2c1c(=O)n(Cc1ccccc1Cl)c(=O)n2-c1ccccc1OC 12371808 YYQOMKJDULNCFQ-UHFFFAOYSA-N 491.931 3.922 0 50 JHAA 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Cc1cccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@H]5[C@H]6C=C[C@H]([C@H]5C4=O)[C@@H]4C[C@@H]64)cc3)CC2=O)c1 239403169 ROLIEAZDNUADHE-VELGQICDSA-N 482.536 3.511 0 50 JHAA Cc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H]2C[C@@H]3[C@@H]3[C@H](c4cccnc4)c4sc(=O)[nH]c4S[C@H]23)cc1 245236513 TVTGEORQWNVVGJ-DXXZMKCOSA-N 475.595 3.818 0 50 JHAA O=C1[C@H]2[C@@H]3C[C@@H]([C@@H]4Sc5[nH]c(=O)sc5[C@H](c5ccccc5O)[C@H]34)[C@H]2C(=O)N1c1ccc(F)cc1 245309105 BBNFSWHWBFQHPY-YRWUHNFGSA-N 494.569 3.959 0 50 JHAA Cn1c(Cc2cncc(Cl)c2)nnc1N1CCC(CNC(=O)OCc2ccccc2)CC1 1875333899 PDPQKCQSSWBUSY-UHFFFAOYSA-N 454.962 3.597 0 50 JHAA CCCS(=O)(=O)c1c(S(=O)(=O)CCC)c2ccccn2c1C(=O)c1ccc(F)cc1 706024 WMTDYNNCQPHPKF-UHFFFAOYSA-N 451.541 3.677 0 50 JHAA CCOc1ccc(N(CC(=O)NCc2cccnc2)S(=O)(=O)c2ccc(Cl)cc2)cc1 869514 QGCDBIHFEMPADO-UHFFFAOYSA-N 459.955 3.645 0 50 JHAA COc1cc(C(=O)N2CCC(C(=O)Nc3ccc(F)c(Cl)c3)CC2)cc(OC)c1OC 981456 XUNHEZDOIBFRKE-UHFFFAOYSA-N 450.894 3.996 0 50 JHAA COC(=O)[C@H](C)N1C(=O)S/C(=C/c2cc(Br)c(OC(C)C)c(OC)c2)C1=O 1125446 JGXLAFDBANVXKG-CEITULEQSA-N 458.330 3.843 0 50 JHAA COc1cccc(OC)c1CN1CCC2(CC1)c1ccccc1[C@@H](NC(=O)CSC)[C@@H]2OC 11812730 YWUCEJRLLJQZAI-RPBOFIJWSA-N 470.635 3.787 0 50 JHAA COc1cc(C[C@@]2(CCC(=O)NCc3c[nH]nc3-c3ccc(F)cc3)CCC(=O)N2)ccc1F 11882328 UDHAHJOCYDCZJB-RUZDIDTESA-N 468.504 3.651 0 50 JHAA COc1cccc(C[C@@H](C2CCN(C(=O)c3snnc3C)CC2)N(C)Cc2ccccn2)c1 11910816 ONHNENIIRKXHOU-QHCPKHFHSA-N 465.623 3.846 0 50 JHAA CSCC[C@H](NC(C)=O)C(=O)N1CCOc2ccc([C@@H](O)c3c(F)cccc3Cl)cc2C1 12182399 IQTVBVJOZYMOMH-SIKLNZKXSA-N 480.989 3.540 0 50 JHAA CCCCNC(=O)c1cn(C(C)C)cc(C(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)c1=O 12247760 KRSXAYFKCZBAPZ-UHFFFAOYSA-N 492.542 3.940 0 50 JHAA Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)Nc3ccc(S(=O)(=O)N4CCCC4)cc3)cc2)cc1 13896549 BSPKDRPWOSXYOS-UHFFFAOYSA-N 499.614 3.833 0 50 JHAA COc1ccc(CNC(=O)c2cn(C3CCCC3)cc(C(=O)N3CCCCC3)c2=O)cc1OC 14986420 LQSJMWBOOVBAHE-UHFFFAOYSA-N 467.566 3.537 0 50 JHAA CN(C)CC(=O)N(C)[C@H](Cc1ccc(F)cc1)C1CCN(C(=O)COc2ccccc2Cl)CC1 14995183 IZXJGGPRMHBUOD-HSZRJFAPSA-N 490.019 3.728 0 50 JHAA O=C(c1cncs1)N(Cc1cc2ccc(F)cc2nc1N1CCC(O)CC1)C[C@H]1CCCO1 20208847 GVQMIZLJDVEXPD-HXUWFJFHSA-N 470.570 3.613 0 50 JHAA O=S(=O)(c1ccccc1)n1cc(I)c2ncc(Br)cc21 66054181 UGPXIJAFCPVHRH-UHFFFAOYSA-N 463.094 3.640 0 50 JHAA in-vitro CC(C)CNC(=O)c1ccc(NC(=O)c2cncc(I)c2)cc1Cl 1354982546 NSFMBSDZHOMSQU-UHFFFAOYSA-N 457.699 3.978 0 50 JHAA CN1Cc2ccc(cc2)OCc2cn(nn2)CCCOc2ccc(cc2)C(=O)N2CCC[C@@H](C1)C2 1704327308 RKOHIGYHPYUUQL-QFIPXVFZSA-N 475.593 3.624 0 50 JHAA O=C1CC[C@]2(C(=O)NCC[C@H]3CN(c4ncnc5n[nH]cc45)c4ccccc43)Sc3ccccc3N12 1875288385 ZICPKIRQJLYZKL-YHAMSUFESA-N 497.584 3.724 0 50 JHAA O=C(CN1CCc2cc(Cl)cc(Cl)c2C1)NCC(=O)Nc1ccccc1Br 1875325002 FUZXJDIGLOLOOL-UHFFFAOYSA-N 471.182 3.869 0 50 JHAA C[C@@H]1CN(Cc2ccccc2)CC[C@H]1NC(=O)C(=O)NCc1ccccc1CN1CCCC[C@H]1C 1875332097 FDWZSSUJGOWAFF-AZSVPQILSA-N 476.665 3.704 0 50 JHAA CC(C)(C)OC(=O)N1CCC([C@@H](F)c2nc(Cn3nccn3)nn2-c2ccnc3cccnc23)CC1 1875346897 DFMXHXACEWRGLG-HXUWFJFHSA-N 493.547 3.508 0 50 JHAA O=C(CC[C@@H]1Cc2ccccc2NC1=O)N[C@H](C(=O)O)c1ccc(Br)c(Cl)c1 2325876775 BBOCRYRFIGQQOE-ACJLOTCBSA-N 465.731 3.936 0 50 JHAA O=S(=O)(NC1CCC(NS(=O)(=O)c2ccc(Cl)cc2)CC1)c1ccc(Cl)cc1 656248 HTILCZOHXOXSDH-UHFFFAOYSA-N 463.408 3.561 0 50 JHAA COc1cccc([C@@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C\c4cccs4)c(=O)n32)c1 693256 OWWCBOAQDWJCDK-FQWPPLDYSA-N 487.606 3.944 0 50 JHAA COC(=O)c1ccccc1NC(=O)CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccc(OC)cc1 1149097 DUMAVHCDSYWVPI-UHFFFAOYSA-N 488.949 3.969 0 50 JHAA CCCC(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3cccs3)cc2Cl)CC1 9425305 CNONRCPNLMIXAV-UHFFFAOYSA-N 451.017 3.977 0 50 JHAA CCO[C@H]1[C@H](NC(=O)c2cccnc2)c2ccccc2C12CCN(C(=O)[C@@H](O)c1ccccc1)CC2 11782658 HBVPCGUHPRBDEM-ZNZIZOMTSA-N 485.584 3.565 0 50 JHAA CCOC(=O)[C@@]1(Cc2ccc(F)cc2F)CCCN(C(=O)c2scc3c2OCCO3)C1 11815750 SIVXDMKMXSGABY-JOCHJYFZSA-N 451.491 3.826 0 50 JHAA COCC(=O)Nc1cc(CNC(=O)c2ccc3c(c2)c2ccccc2n3C)cc(C(=O)OC)c1 12152692 GRCGCPAFICCPDZ-UHFFFAOYSA-N 459.502 3.633 0 50 JHAA CN(C)S(=O)(=O)c1cc(NCc2ccc3c(c2)CCO3)cc(C(=O)Nc2ccc3cn[nH]c3c2)c1 14536420 UFARTRSUBWYGLW-UHFFFAOYSA-N 491.573 3.613 0 50 JHAA COc1ccccc1-n1cc(CN2CC(=O)N(C3CCCCC3)C[C@H](OCc3cccnc3)C2)cn1 14749256 FKGLCLFIIFXYBF-RUZDIDTESA-N 489.620 3.838 0 50 JHAA COCc1c(C(=O)NCCN2CCC(c3ccccc3)CC2)cnn1-c1nccc(-c2ccco2)n1 15007420 LYNUKIVKNPXXQM-UHFFFAOYSA-N 486.576 3.678 0 50 JHAA COc1ccc(Cl)cc1N(CC(=O)NCCSc1ccc(Cl)cc1)S(C)(=O)=O 15823048 BGBHOTLGWTYONQ-UHFFFAOYSA-N 463.408 3.677 0 50 JHAA O=C(CSc1nnc(CN2CCOCC2)n1-c1ccccc1)Nc1ccc(OC(F)(F)F)cc1 19799466 FIGVWJAQDHHNLW-UHFFFAOYSA-N 493.511 3.729 0 50 JHAA COC(=O)c1cc(NC(=O)CSc2nnc(-c3csc(C(C)C)c3)n2C)cc(C(=O)OC)c1 20550148 ZCKRZXFJJLKHSH-UHFFFAOYSA-N 488.591 3.971 0 50 JHAA CNc1nc(-c2ccc3c(N)[nH]nc3c2)cc(N2C[C@@H](C(=O)NC3CCCCC3)CC[C@H]2C)n1 68203217 QLPHOXTXAKOFMU-WBVHZDCISA-N 462.602 3.698 0 50 JHAA in-vivo O=C(c1ccccc1)[C@@H]1[C@@H]2C(=O)N(C[C@@H]3CCCO3)C(=O)[C@H]2[C@H]2C=Cc3cc(Cl)ccc3N12 245255280 GZLLFRIVKOZMQF-VTSJOCERSA-N 462.933 3.587 0 50 JHAA COc1cc(S(=O)(=O)N2CCN(C(=O)c3cccc(C(F)(F)F)c3)CC2)ccc1Cl 1875328354 NENULXPSMVWUOZ-UHFFFAOYSA-N 462.877 3.514 0 50 JHAA CCCS(=O)(=O)c1ccccc1C(=O)N1C2CCC1(c1cn(C[C@@H]3[C@H]4CCC[C@H]43)nn1)CC2 1875338482 ZBJWXBHHUIYTNE-LWBQKODBSA-N 468.623 3.802 0 50 JHAA O=C(NC[C@@H]1CCCN(C(=O)NCc2cccc(NC(=O)[C@@H]3CCCO3)c2)C1)Nc1cccc(F)c1 1875342399 PKTMXGQLSJBVFF-CVDCTZTESA-N 497.571 3.687 0 50 JHAA O=S1(=O)CCC[C@@H](n2nc(-c3ccc(N4CCCCC4)cc3)nc2[C@@H]2CC23CCOCC3)C1 1875348976 IXMVZZOTWSRBOI-YADHBBJMSA-N 470.639 3.969 0 50 JHAA O=C(COc1ccccc1Br)N[C@@H]1CC[C@H](NC(=O)C2(c3cccs3)CC2)C1 2325839202 LQJVWOGCERWHDM-CABCVRRESA-N 463.397 3.775 0 50 JHAA COc1ccc(CNC(=O)CN(c2cc(OC)ccc2OC)S(=O)(=O)c2ccc(C)cc2)cc1 1171559 ZTCMVXUNHFSKHQ-UHFFFAOYSA-N 484.574 3.533 0 50 JHAA CCS(=O)(=O)Nc1cc(C(=O)NCc2cccc(OC)c2)c2c(c1)nc(-c1ccccc1)n2C 11782734 GMZGBKJVWSVRSR-UHFFFAOYSA-N 478.574 3.941 0 50 JHAA COCC(=O)Nc1cc(C(=O)NCCc2cccs2)cc2ncn(CCc3ccccc3)c12 12151664 JMZSFYKEEZBTLA-UHFFFAOYSA-N 462.575 3.898 0 50 JHAA CCOC(=O)c1nn(CCCc2ccccc2)c2c1CN(Cc1cc(OC)c3c(c1)OCO3)CC2 14749028 WDIOEIFPHIWNNN-UHFFFAOYSA-N 477.561 3.988 0 50 JHAA CO[C@@H](C(=O)NCc1c(C)ncc2c1CCN(C(=O)c1cc(CC(C)C)on1)C2)c1ccccc1 14979703 GPJPIXIVMMRWDI-RUZDIDTESA-N 476.577 3.779 0 50 JHAA O=C1c2cccc(N3CCN(Cc4ccccc4F)CC3)c2C(=O)N1C[C@H]1COc2ccccc2O1 15069394 JVZQIPQAPJVXQX-FQEVSTJZSA-N 487.531 3.584 0 50 JHAA CCOC(CCn1c(S[C@H](CC)C(=O)NCc2cccnc2)nc2ccccc2c1=O)OCC 16267304 WYYSZMHKDWOTOV-OAQYLSRUSA-N 484.622 3.768 0 50 JHAA Cc1nn(C)c(C)c1CN1CCN(C(=O)c2cc(Br)c(Br)s2)CC1 20028538 NBXONDUSQICMRI-UHFFFAOYSA-N 476.238 3.581 0 50 JHAA Cc1ccc(-c2nc(CSc3nnc([C@@H]4CCCN(S(C)(=O)=O)C4)n3C)cs2)cc1 20394180 OOIPFUTUECTDFD-MRXNPFEDSA-N 463.654 3.678 0 50 JHAA COCCNC(=O)[C@@H]1C[C@H](NCc2cccc(Oc3ccccc3)c2)CN1Cc1ccccc1 32573299 FGTCTWLOBJGYHF-IGKIAQTJSA-N 459.590 3.974 0 50 JHAA COc1cc([C@@H]2[C@@H]3CCCC[C@]3(O)CCN2CC(=O)NCc2ccccc2)cc(OC)c1OC 35828022 SGGYYSCWAPCMGF-BBVXACFBSA-N 468.594 3.697 0 50 JHAA biogenic O=C(c1ccccc1)[C@@H]1[C@@H]2C(=O)N(C[C@@H]3CCCO3)C(=O)[C@@H]2[C@@H]2C=Cc3cc(Cl)ccc3N21 227135070 GZLLFRIVKOZMQF-CFNVJGFXSA-N 462.933 3.587 0 50 JHAA COc1cc([C@@H](CC(=O)Nc2ccc(F)cc2F)c2c(O)cc(C)oc2=O)cc2c1OCO2 253471559 VDBIEGAKINHLHT-CQSZACIVSA-N 459.401 3.830 0 50 JHAA COc1ccc(C(=O)N2CCOCC2)cc1NC(=O)Cc1csc(Nc2ccc(Cl)cn2)n1 1875350757 ZGZTXJSBIGJJSA-UHFFFAOYSA-N 487.969 3.597 0 50 JHAA COc1cc(-c2nc(COC(=O)[C@@H](NC(=O)c3cc(Cl)ccc3F)[C@H](C)O)cs2)ccc1O 2325860852 XFPHNLQGJFVKIG-WLRWDXFRSA-N 494.928 3.539 0 50 JHAA CC(C)C(=O)Nc1cccc(NC(=S)NC(=O)COc2ccc(Br)cc2)c1 1147864 GBAXPCZGFCRILJ-UHFFFAOYSA-N 450.358 3.936 0 50 JHAA CCC(=O)N(C)[C@H](Cc1ccc(F)cc1F)C1CCN(C(=O)CCn2nc(C)cc2C)CC1 11964960 GSQXCBCOXZIMOV-HSZRJFAPSA-N 460.569 3.887 0 50 JHAA CSc1nnc(CNC(=O)Cn2nc(-c3ccccc3)c3ccccc3c2=O)n1-c1ccccc1C 11969326 HFVRFRJHUDUDRR-UHFFFAOYSA-N 496.596 3.991 0 50 JHAA COC(=O)[C@@H]1CCCN1C(=O)[C@H]1CCCN(c2cccc3c2C(=O)N(C2CCCCCCC2)C3=O)C1 12037773 RBNMDFVPAUCOSC-CVDCTZTESA-N 495.620 3.776 0 50 JHAA O=C1N(Cc2ccccn2)C(=O)C2(CCN(C3CCSCC3)CC2)N1Cc1ccccc1 14537920 MEWRCUFCPGDISW-UHFFFAOYSA-N 450.608 3.776 0 50 JHAA CCOC(=O)c1nn(Cc2ccncc2)c2c1CN(Cc1ccc(OC(F)(F)F)cc1)CC2 14742792 MNDIHERCINUSMA-UHFFFAOYSA-N 460.456 3.960 0 50 JHAA COc1ccc2c(c1)O[C@H](C)CN(CC(=O)N1CCC(O)(c3cccc(C(F)(F)F)c3)CC1)C2 15003543 JMJCLLCDVRFTJI-QGZVFWFLSA-N 478.511 3.807 0 50 JHAA CCN(CC)C(=O)c1cn(C2CCCC2)cc(C(=O)NC2CCN(Cc3ccccc3)CC2)c1=O 15007101 SSONTILLQSJLQP-UHFFFAOYSA-N 478.637 3.840 0 50 JHAA C[C@@H]1CCCC[C@@]12NC(=O)N(CC(=O)/N=c1/sccn1Cc1ccc(Cl)cc1Cl)C2=O 229362174 XNMAOGITTLMREX-TYQOFRAXSA-N 481.405 3.833 0 50 JHAA O=C1CN(C(=O)Nc2cnc(-c3ccc(Br)s3)nc2)[C@@H](c2ccccc2)CN1 1476788464 OFHAXGRNOXTBTA-CQSZACIVSA-N 458.341 3.673 0 50 JHAA O=C(NCc1ccccc1CN1C(=O)NC2(CCCCC2)C1=O)N1CC[C@@H]2[C@@H](CCCN2C2CC2)C1 1875309181 WOCQYNFIVFNZCP-LADGPHEKSA-N 493.652 3.600 0 50 JHAA C[C@H]1CCCCN1Cc1ccccc1CNC(=O)C(=O)N[C@@H]1CCN(Cc2ccccc2)C[C@H]1C 1875332103 FDWZSSUJGOWAFF-QSEAXJEQSA-N 476.665 3.704 0 50 JHAA CCc1c(C)sc2nc(SC[C@@H](O)C[C@@]3(O)CCOC3)n(-c3cccc(C)c3)c(=O)c12 2325853699 ZMFZSZLXUWKFGC-SBUREZEXSA-N 460.621 3.621 0 50 JHAA COc1ccc(Br)c2[nH]c(C(=O)N3CSC[C@H]3C(=O)Nc3ncc(C)s3)cc12 2325853776 AZFLJEAJTQOBTK-ZDUSSCGKSA-N 481.397 3.858 0 50 JHAA COc1ccccc1O[C@@H](C)C(=O)Nc1sc2c(c1C(=O)NC[C@@H]1CCCO1)CCCC2 1151868 AYNXITSLZKVIBI-HOTGVXAUSA-N 458.580 3.950 0 50 JHAA COc1cc(CN(Cc2cccnc2)C(=O)c2cn3ccsc3n2)ccc1O[C@@H]1CCOC1 11784889 VHDVDMIOHWFUOY-LJQANCHMSA-N 464.547 3.810 0 50 JHAA CCOc1ccc2nc(N3CCC[C@H]3C(=O)N3CCC(CCN4CCCC4=O)CC3)nc(C)c2c1 11841864 BQIKOEJTRSEXIL-DEOSSOPVSA-N 479.625 3.557 0 50 JHAA COc1ccc(/C=C/C(=O)N2CCC([C@@H](Cc3ccccc3)N(C)C(=O)CN(C)C)CC2)cc1OC 11882185 DNWJMFPBHVXJSA-DKOVKCOZSA-N 493.648 3.587 0 50 JHAA CSc1ccccc1C(=O)NCc1c(C)ncc2c1CCN(C(=O)[C@@H]1COc3ccccc3O1)C2 11975181 LXWZKDQRXWSPAI-DEOSSOPVSA-N 489.597 3.767 0 50 JHAA CCc1ccc(CN2CCC([C@]3(CC)NC(=O)N(C[C@H]4COc5ccccc5O4)C3=O)CC2)o1 12003569 RJVJVBNBJJWFIO-LVXARBLLSA-N 467.566 3.595 0 50 JHAA CC(=O)N1CCN(c2nc3cc(C)ccc3cc2CN(C(=O)c2ccc3c(c2)OCO3)C2CC2)CC1 12021389 JBQSVITUDMIJQP-UHFFFAOYSA-N 486.572 3.745 0 50 JHAA Cc1ccc(CNc2cc(C(=O)NC3Cc4ccccc4C3)cc(S(=O)(=O)NC(C)C)c2)o1 14533569 QFBSNFXHXBCPNJ-UHFFFAOYSA-N 467.591 3.784 0 50 JHAA Cc1ccc(N(CC(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)S(C)(=O)=O)cc1 19809799 WPMMECULGBIXRU-UHFFFAOYSA-N 477.630 3.695 0 50 JHAA Nc1cc(N)nc(SCC(=O)N2N=C3/C(=C\c4ccco4)CCC[C@H]3[C@@H]2c2ccco2)n1 229476919 BVXPPXLLMIGELP-BTHUERMHSA-N 450.524 3.742 0 50 JHAA COc1ccc(Oc2ccc(NC(=O)[C@H](C)N3C(=O)[C@@H]4[C@H]5C=C[C@@H]([C@@H]6C[C@@H]56)[C@H]4C3=O)cc2)cc1 239203445 SJXAFAXJGJLGNL-JKOMSJGOSA-N 458.514 3.868 0 50 JHAA Cc1ccc(C(=O)[C@H](C)OC(=O)c2ccccc2N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@H]45)[C@H]3C2=O)cc1 239274595 AKTZJGDLEGAUFQ-BEBXHMOKSA-N 455.510 3.981 0 50 JHAA CCOC(=O)c1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H]2C[C@@H]3[C@@H]3[C@@H](c4ccccc4O)c4sc(=O)[nH]c4S[C@@H]23)cc1 241738534 QYHXPBBRMBSVRE-SFUHOGEXSA-N 548.642 3.997 0 50 JHAA C[C@]1(CCc2ccccc2)NC(=O)N(NC(=O)CN2CCc3sccc3[C@H]2c2cccs2)C1=O 252444153 FKWTXLGOTFOCPX-WIOPSUGQSA-N 494.642 3.732 0 50 JHAA COc1ccc(OC)c(NC(=O)[C@@H]2C[C@@H](CCSC)N[C@]23C(=O)Nc2ccc(C)cc23)c1 253487404 JVHZBBCMKZLDJA-SKDDIYDISA-N 455.580 3.530 0 50 JHAA Cc1ccc(S(=O)(=O)c2c3[nH]c4ccccc4nc-3n(CCOC(=O)c3ccco3)c2=N)cc1 334157981 DUULUFZKGWEFBM-UHFFFAOYSA-N 476.514 3.540 0 50 JHAA CN(CCCC(=O)Nc1ccc(-n2cnc3ccccc32)nc1)S(=O)(=O)c1ccc(F)cc1 914455704 VHAUDAILGDBALU-UHFFFAOYSA-N 467.526 3.599 0 50 JHAA O=C(Nc1cccc(-c2n[nH]c(C3CC3)n2)c1)c1c(C(F)(F)F)nn(CCO)c1C(F)F 1442937746 WFDKEEDEWWXRON-UHFFFAOYSA-N 456.375 3.747 0 50 JHAA O=C(NC[C@@H](O)COc1cccc(Cl)c1Cl)c1cc(N2CCCC2=O)ccc1Cl 1445830685 PPKZQPHSJSDHBR-CYBMUJFWSA-N 457.741 3.943 0 50 JHAA Cc1cn(-c2ccc3n(c2=O)CCN(C[C@@]24C[C@@H]2C(C)(C)Oc2ccc(C(F)(F)F)cc24)C3=O)cn1 1501054796 LHTSLMHEFKNOOX-PXDATVDWSA-N 498.505 3.946 0 50 JHAA O=S(=O)(N[C@H](Cc1ccc(F)cc1)[C@H]1COc2ccccc2O1)c1ccc(Cl)c2nonc12 1875341398 RBHASFWCMBYDIG-VQIMIIECSA-N 489.912 3.745 0 50 JHAA CC(=O)c1cc(S(=O)(=O)NC(=O)c2ccc3nc(O)n(C4CC4)c3c2)c(Cl)cc1Cl 1875343307 HITWOKNBJBWIFR-UHFFFAOYSA-N 468.318 3.705 0 50 JHAA Cc1sc2nc(CCCC(=O)NCc3cccc(NC(=O)[C@H]4CCCO4)c3)nc(O)c2c1C 2325720485 DYPQOLAKBYXIRS-GOSISDBHSA-N 468.579 3.770 0 50 JHAA CC(=O)NCCc1ccc(C(=O)[C@@H](C)OC(=O)c2cc(Br)c3[nH]c(C)nc3c2)cc1 2325823780 DXKXBJLATAHDGS-GFCCVEGCSA-N 472.339 3.741 0 50 JHAA COc1ccc(Cl)cc1N(CC(=O)Nc1ccccc1C(=O)NC1CCCCC1)S(C)(=O)=O 1138240 XDHWVWXWQNTKEM-UHFFFAOYSA-N 494.013 3.816 0 50 JHAA CN1CCN(c2ccc(Nc3nccc(-c4cnn5ncccc45)n3)cc2C(F)(F)F)CC1 3816526 ZOTNSCLLJKXGSD-UHFFFAOYSA-N 454.460 3.701 0 50 JHAA CCOc1ccccc1N(CC(=O)N1CCN(c2ccccc2)CC1)S(=O)(=O)c1ccccc1 4019236 SABWVEIQXRJVJV-UHFFFAOYSA-N 479.602 3.629 0 50 JHAA COc1cccc(CN2C(=O)N[C@@](C)(C3CCN(Cc4cc(F)cc(F)c4)CC3)C2=O)c1OC 11782475 DSKCIUQQKBMUKT-VWLOTQADSA-N 473.520 3.705 0 50 JHAA O=C(CCC1CCN(C(=O)Cc2ccccc2F)CC1)N[C@H]1CCN(Cc2ccccc2)C1 11879953 SVEDSWRJFBAVQJ-DEOSSOPVSA-N 451.586 3.778 0 50 JHAA CS(=O)(=O)c1ccc(-c2cccc3c2O[C@@H](CNC(=O)c2ccccc2-n2cccn2)C3)cc1 12132872 HCYVVYNLKYPXHO-HXUWFJFHSA-N 473.554 3.676 0 50 JHAA O=C(NCc1nnc(SC[C@H]2CCCO2)n1-c1cccc(C(F)(F)F)c1)c1ccccn1 12247520 GNBCTGAOBDQWCN-MRXNPFEDSA-N 463.485 3.882 0 50 JHAA Cc1ccc(-n2c(SCC(=O)Nc3c(F)c(F)cc(F)c3F)nc3c(=O)[nH]cnc32)cc1 12462111 SBWJFCXHTUGLML-UHFFFAOYSA-N 463.416 3.704 0 50 JHAA biogenic,in-vitro COc1ccc(N(CC(=O)NCCSCc2cccc(Cl)c2)S(C)(=O)=O)cc1Cl 13154094 VVSMGBPPYSQTSG-UHFFFAOYSA-N 477.435 3.818 0 50 JHAA COC(=O)c1c(NC(C)=O)c2cc(N[C@@H]3CCSC3)cnc2n1CCc1ccc(OC)cc1 14742191 RVCFTYDCRLDZRP-QGZVFWFLSA-N 468.579 3.950 0 50 JHAA COc1ccc2ccccc2c1CN1C[C@H](n2cnnn2)C[C@H]1C(=O)NCc1ccccc1Cl 14966075 BJSJEHCXIDDODL-XXBNENTESA-N 476.968 3.620 0 50 JHAA COc1cccc2c1OCCCN(C(=O)c1ccc(-n3cc(NC(=O)C4CCOCC4)cn3)cc1)C2 19884834 UVADPOUEGJUNAP-UHFFFAOYSA-N 490.560 3.671 0 50 JHAA COc1ccc(NC(=O)N2CCN(c3cc(-n4nc(C)cc4C)nc(C)n3)CC2)cc1Cl 67620639 CBFUMVXGQLTYBS-UHFFFAOYSA-N 455.950 3.604 0 50 JHAA Cn1c([C@H](Cc2ccccc2)NC(=O)COc2ccccc2-n2cnnc2)nc2ccccc21 252497681 QMXSNPYBHWNTIX-NRFANRHFSA-N 452.518 3.633 0 50 JHAA CC1(C(=O)N2CCC([C@]3(Cc4ccc(F)cc4)NC(=O)N([C@@H]4CCOC4)C3=O)CC2)CCCCC1 299769701 PJJHBHBUIJBHKG-AMGIVPHBSA-N 485.600 3.657 0 50 JHAA Cc1ccccc1S(=O)(=O)Nc1ccccc1C1=NN(C(=O)CCC(=O)O)[C@@H](c2ccco2)C1 328599989 VHWFSZDGHRDJLQ-HXUWFJFHSA-N 481.530 3.931 0 50 JHAA O=C(NC[C@H]1CN2CCC[C@@H]2CO1)c1cc(-c2ccncc2)nc2ccc(Br)cc12 725893176 FODHCUMKFBUFMF-MSOLQXFVSA-N 467.367 3.652 0 50 JHAA Cc1cc(NC(=O)c2cc(-c3cccnc3)nc3onc(C(C)C)c23)n([C@@H]2CCS(=O)(=O)C2)n1 1875256338 BFSFJEWTBDSNNG-MRXNPFEDSA-N 480.550 3.525 0 50 JHAA Cc1nnnn1/C(=C/c1cccc(F)c1)C(=O)OCC(=O)NC1c2ccccc2-c2ccccc21 1875257110 HVDZMKSGTXNTEO-OEAKJJBVSA-N 469.476 3.548 0 50 JHAA COc1c(F)cccc1C(=O)N1CCCC[C@H]1Cc1cn([C@H](Cc2ccccc2)C(=O)O)nn1 1875356323 TZKUEYJVNOHYBN-SIKLNZKXSA-N 466.513 3.532 0 50 JHAA O=S(=O)(c1ccc(Cc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1)N1CCCCC1 754824 ZLJHFMFPHSKEEA-UHFFFAOYSA-N 462.637 3.627 0 50 JHAA CSc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C\c4cccs4)c(=O)n32)cc1 2183746 BODQGOINRBYYSI-JKALPCAWSA-N 470.641 3.970 0 50 JHAA O=S(=O)(Oc1ccc(Br)cc1C(=S)N1CCOCC1)c1ccc(Cl)cc1 2976059 WYPDXWPCELSRDQ-UHFFFAOYSA-N 476.801 3.878 0 50 JHAA Cc1cccc(C(=O)Nc2ccc(C(=O)OCc3cc(=O)n4nc(C5CC5)sc4n3)cc2)c1 8607045 KZTGZWIYHOCTEC-UHFFFAOYSA-N 460.515 3.946 0 50 JHAA CC1(C)C[C@@]1(CNC1CCN(c2ccc(C(=O)NCCN3CCOCC3)cc2)CC1)c1ccccc1 11788524 YKNGLKZVZJAFCC-SSEXGKCCSA-N 490.692 3.675 0 50 JHAA COc1cccc(C(=O)N2CC[C@@H]3[C@H](CCCN3C(=O)c3cccc(Cn4cccn4)c3)C2)c1 11910551 DDCZNLIRULWZGO-ILBGXUMGSA-N 458.562 3.707 0 50 JHAA COc1ccc(CN2C(=O)c3cccc(N4CCC(C(=O)N5CCC[C@@H](C)C5)CC4)c3C2=O)cc1 12035821 RCKMONFZZMWTAN-LJQANCHMSA-N 475.589 3.966 0 50 JHAA COC(=O)c1cc(CNC(=O)c2cc(C)nn2C)cc(NC(=O)C2(c3ccc(Cl)cc3)CC2)c1 12329408 WBFJSMWKIUIVTQ-UHFFFAOYSA-N 480.952 3.769 0 50 JHAA C[C@@H](NS(=O)(=O)c1cc(Cl)ccc1Cl)C(=O)Nc1ccc(I)cc1 12380806 PQTWDNZJCIGFLF-SECBINFHSA-N 499.157 3.904 0 50 JHAA CCOc1ccccc1N1CCN(C(=O)c2cc(-c3ccccc3)cc(-n3cnnn3)c2)CC1 12456448 YSITZOIFIFTMKX-UHFFFAOYSA-N 454.534 3.690 0 50 JHAA CC(C)Cn1c(CNC(=O)CN2C[C@@H](c3ccccc3)CC2=O)nnc1SCc1ccccc1F 12456541 PRBIGEXWYAIJBU-NRFANRHFSA-N 495.624 3.998 0 50 JHAA CCS(=O)(=O)Nc1cc(C(=O)NC[C@@H](C)Oc2cccnc2)c2c(c1)nc(-c1ccccc1)n2C 14993316 CQNVSUBARVUMFF-QGZVFWFLSA-N 493.589 3.594 0 50 JHAA CCOC(=O)[C@@H]1CCCCN1Cc1cccc(OC2CCN(S(=O)(=O)c3cccs3)CC2)c1 15004710 AIHLWJIAWUMHDI-QFIPXVFZSA-N 492.663 3.898 0 50 JHAA CCN(CC)[C@@H]1CCN(C(=O)c2cnn(-c3ncc4c(n3)-c3ccccc3CC4)c2C2CC2)C1 15007381 YEEKJLUBYLJZJZ-OAQYLSRUSA-N 456.594 3.862 0 50 JHAA COc1ccc([C@@]2(C(=O)N3CCc4cc(OC)c(OC)cc4[C@@H]3C)CCCOC2)cc1OC 23114677 WSJGUEHKGVOIJM-MRDQGFSESA-N 455.551 3.915 0 50 JHAA COc1ccc(CN2C(=O)c3cccc(N4CCN(Cc5ccc(F)cc5)CC4)c3C2=O)cc1 64120831 YYUJJXUEUDZBFI-UHFFFAOYSA-N 459.521 3.953 0 50 JHAA O=C1[C@@H]2[C@@H]3CCCN3[C@@]3(C(=O)Nc4ccc(F)cc43)[C@H]2C(=O)N1c1cc(C(F)(F)F)ccc1Cl 229901749 DUZBSLXGTCZLDT-VXCZRNDOSA-N 493.844 3.929 0 50 JHAA Cc1cc(OC(=O)[C@H](Cc2ccccc2)N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@H]45)[C@H]3C2=O)cc2oc(=O)ccc12 239433494 XTQVWDUZNAMOQA-XVWRPHCGSA-N 495.531 3.671 0 50 JHAA biogenic Cc1ccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@@H]5CC=C[C@H](C)[C@H]5C4=O)cc3)CC2=O)cc1 245242276 UOVSSRSFXGIFHG-SRWPTAKMSA-N 458.514 3.655 0 50 JHAA O=C(C[C@]1(c2ccccc2)CC(=O)N(CCCOc2cccnc2)C1=O)N1CCc2sccc2C1 299757933 IMOCBYMNDKUKAI-HHHXNRCGSA-N 489.597 3.584 0 50 JHAA O=C(CN1C(=O)CCOc2ccccc21)Nc1ccc(NS(=O)(=O)c2ccc(F)c(F)c2)cc1 726230466 OHCLXTAINXHYBF-UHFFFAOYSA-N 487.484 3.520 0 50 JHAA O=C1CCCCN1C1CCN(c2cccc(S(=O)(=O)NC3(Cc4ccccc4)CCC3)n2)CC1 1875343239 VHWNHOBCUZZNKZ-UHFFFAOYSA-N 482.650 3.507 0 50 JHAA Cc1[nH]c(-c2ccc(F)cc2)nc1C(=O)N1CCCCN[C@@H](c2ccccc2)CC(=O)NCCC1 2356161187 KBXZUMODTOANSM-HSZRJFAPSA-N 477.584 3.988 0 50 JHAA O=C(CSc1nnc(-c2cnccn2)n1Cc1ccco1)Nc1ccc(Br)cc1 1057950 KDIHUOJNDXISDL-UHFFFAOYSA-N 471.340 3.870 0 50 JHAA C[C@@H](NC(=O)c1ccccc1Br)c1nnc(SCC(=O)Nc2cccc(F)c2)n1C 1074946 AJNKTSCKGWZEHJ-GFCCVEGCSA-N 492.374 3.939 0 50 JHAA COc1ccc(CNC(=O)CN(Cc2cccc(C)c2)S(=O)(=O)c2ccc(C)cc2)cc1 1133136 UIBGNHXVOFMPCV-UHFFFAOYSA-N 452.576 3.819 0 50 JHAA O=C(CN(Cc1ccccc1)S(=O)(=O)c1ccc(Br)cc1)NCc1ccco1 1160911 WWLHHCLSQACWKP-UHFFFAOYSA-N 463.353 3.549 0 50 JHAA Cc1nc2sc3c(c2c(=O)n1NC(=O)c1nn(C)cc1Br)CC[C@@H](C(C)(C)C)C3 2777926 QEOBTAZISMPOGD-LLVKDONJSA-N 478.416 3.797 0 50 JHAA Cc1ccc(Cl)cc1N1CCN(C(=O)CCc2ccc(S(=O)(=O)NCC(C)C)cc2)CC1 8430340 AMGBYGMMAJGWQD-UHFFFAOYSA-N 478.058 3.864 0 50 JHAA COc1ccc(-c2cc3c(n(C)c2=O)CCN(C(=O)[C@H](C)n2nc(C)cc2C)C3)c2ccc(C)nc12 14740356 ZYTIKVSWHYOIKL-IBGZPJMESA-N 485.588 3.877 0 50 JHAA COCCCN1C(=O)N(Cc2ccc3ccccc3c2)C(=O)C12CCN(Cc1nc[nH]c1C)CC2 14752764 XQBHAPRLKFGUEC-UHFFFAOYSA-N 475.593 3.707 0 50 JHAA COc1ccc2c(c1)-c1nc(-n3ncc(C(=O)N4CCC(N5CCCCC5)CC4)c3C)ncc1CC2 14992036 DMGBBFXLJRJVLW-UHFFFAOYSA-N 486.620 3.835 0 50 JHAA CCN(CC)C(=O)[C@H]1CCCN(Cc2ccc3c(c2)CN(Cc2ccc(C(=O)OC)cc2)CCO3)C1 14992758 VTQIDNVPEJRDGH-VWLOTQADSA-N 493.648 3.948 0 50 JHAA COc1ccc(NC(=O)CSc2nnc(-c3ccc4c(c3)OCO4)n2C[C@H]2CCCO2)cc1 20249318 BAKLWDKLMKEFNS-GOSISDBHSA-N 468.535 3.592 0 50 JHAA COC(=O)[C@@H]1C[C@@H](NC(=O)c2cccc(-c3cccc(F)c3)c2)CN1Cc1ccc(O)c(OC)c1 55072772 MEFKDNIPVVWKHY-PKTZIBPZSA-N 478.520 3.753 0 50 JHAA COC(=O)CC[C@@H]1CN(Cc2cc(OC)ccc2OC)CC[C@@H]1N1CCN(c2ccccc2F)CC1 206283689 DZZAHLIILBWCGT-BWKNWUBXSA-N 499.627 3.809 0 50 JHAA O=C(Cn1nnc2ccccc2c1=O)N1N=C2/C(=C\c3ccco3)CCC[C@@H]2[C@@H]1c1ccco1 229569912 MDDCDSZKKCGUNB-PNULLYAQSA-N 455.474 3.801 0 50 JHAA Cc1cc(C)cc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@H]5[C@H]6C=C[C@@H]([C@H]7C[C@H]76)[C@H]5C4=O)cc3)CC2=O)c1 239284772 CACUQEVLHKMITF-XNZILULISA-N 496.563 3.819 0 50 JHAA C[C@@]1(c2ccc3ccccc3c2)NC(=O)N(CC(=O)Nc2ccc(-c3nnc4n3CCCC4)cc2)C1=O 731336303 XGYYVLAVSURBON-NDEPHWFRSA-N 494.555 3.840 0 50 JHAA COc1ccc(-c2oc3c(=O)cc(C)oc3c2CC(=O)N[C@H](C)c2nnc3ccccn23)cc1 824692119 NZWGRCUXSTVKCA-OAHLLOKOSA-N 458.474 3.833 0 50 JHAA biogenic COc1ccc(CN(C(=O)[C@@H]2C[C@H]2c2ccc(Cl)cc2)[C@@H]2CCS(=O)(=O)C2)cc1OC 1775975847 GVSJDHQSWFPOGM-HSALFYBXSA-N 463.983 3.677 0 50 JHAA CCN(C(=O)Nc1ccc(C(=O)OC[C@H]2CCCN2C(=O)OC(C)(C)C)cc1)[C@@H]1CCN(C)C1 1875326045 YPVHJPUIPXMMCI-NHCUHLMSSA-N 474.602 3.801 0 50 JHAA N[C@H]1CCc2cc(C(=O)N3CCN(c4cccc(OCc5ccc(F)cc5)c4)CC3)ccc2NC1=O 2325860849 XEISLYPBTBUKDG-VWLOTQADSA-N 488.563 3.579 0 50 JHAA CC[C@@H](C)[C@H](C(=O)Nc1ccc(I)cc1)N1C(=O)c2ccccc2C1=O 637096 DZBAKSABDYQLOV-SJKOYZFVSA-N 462.287 3.941 0 50 JHAA COC(=O)c1cccc(N2C(=O)[C@H]3[C@H](C2=O)C2c4ccccc4C3(C(C)=O)c3ccccc32)c1 1091366 JOLPKSJMDNJWEK-MSRUFZRRSA-N 451.478 3.613 0 50 JHAA Nn1cnnc1S[C@@H]1c2cccc3cccc(c23)[C@@H]1NS(=O)(=O)c1ccc(Cl)cc1 1128640 CVZLKWAZYVPWRC-RBUKOAKNSA-N 457.968 3.665 0 50 JHAA CC(C)(C)OC(=O)N1CCN(C(=O)OCC2c3ccccc3-c3ccccc32)C[C@@H]1C(=O)O 4202255 ZVHNNCSUTNWKFC-OAQYLSRUSA-N 452.507 3.941 0 50 JHAA in-vitro COc1ccc(NS(=O)(=O)c2ccc(OC)c(N(C)S(=O)(=O)c3ccc(Cl)cc3)c2)cc1 8666124 JHUZXKHQDVCOQQ-UHFFFAOYSA-N 496.994 3.983 0 50 JHAA COc1ccc(CNC(=O)c2cnn(-c3nccc(-c4ccc5c(c4)OCO5)n3)c2C2CC2)cc1 11783672 ZCCBFAKZLCSMTK-UHFFFAOYSA-N 469.501 3.874 0 50 JHAA COCCN1C(=O)N[C@@](Cc2ccc(F)cc2)(C2CCN(C(=O)c3sccc3Cl)CC2)C1=O 11880979 JNCKZGFJAIEQIC-QHCPKHFHSA-N 493.988 3.573 0 50 JHAA COCc1ccc(C(=O)Nc2ccc(-c3nc(CNC(=O)[C@H]4CC(=O)N(C(C)C)C4)c(C)o3)cc2)o1 11981868 VVOYSIPISJWGAQ-SFHVURJKSA-N 494.548 3.515 0 50 JHAA CN(Cc1cnc2ccccn12)C(=O)C[C@@]1(c2ccc(-c3ccccc3)cc2)CC(=O)N(C)C1=O 12246363 UCPICBWIUXHQGH-NDEPHWFRSA-N 466.541 3.677 0 50 JHAA Cc1cc(C(=O)N(C)[C@H](Cc2ccccc2)C2CCN(C(=O)c3c(C)noc3C)CC2)n(C)n1 12449993 FTIXCTVMSLNBQI-JOCHJYFZSA-N 463.582 3.569 0 50 JHAA COC(=O)C1=C(C)N=c2s/c(=C/c3cccs3)c(=O)n2[C@H]1c1ccc(C(C)(C)C)cc1 13773914 INFNTMFHDIGASB-ZPBCLNFZSA-N 452.601 3.767 0 50 JHAA CCOC(=O)[C@H]1CCCCN1Cc1cccc(OC2CCN(C(=O)c3ccccn3)CC2)c1 14995131 OIHVCWBYZXZKSY-XMMPIXPASA-N 451.567 3.683 0 50 JHAA COCc1ccc(C(=O)N2CCC([C@H](Cc3ccccc3)N(C)C(=O)c3cc(C)nn3C)CC2)o1 15067239 OLTFOBHWKALABA-QHCPKHFHSA-N 478.593 3.704 0 50 JHAA Cc1cccc(N(CC(=O)N2CCN(c3ccccc3F)CC2)S(=O)(=O)c2ccccc2)c1C 16156319 BFSYHFZYGPDSAM-UHFFFAOYSA-N 481.593 3.987 0 50 JHAA COC(=O)c1c(NC(=S)NNS(=O)(=O)c2ccc(C(C)(C)C)cc2)sc2c1CCC2 20468237 ZVPIPZOABWRURG-UHFFFAOYSA-N 467.638 3.501 0 50 JHAA O=C(c1ccc2c(ccn2-c2ccc(F)cc2)c1)N1CC(N2CCN(C(=O)c3nccs3)CC2)C1 114420573 IVOACCSOISMVBL-UHFFFAOYSA-N 489.576 3.509 0 50 JHAA CCOc1cc2c(cc1[C@@H]1C[C@@H]1C(=O)OCC(=O)c1ccc3c(c1)NC(=O)[C@@H](C)O3)O[C@H](C)C2 730650596 IWLBUWLMCAFWKP-GNSPCKGOSA-N 465.502 3.658 0 50 JHAA Cc1cc2[nH]c(=O)c(C(=O)OCC(=O)Nc3ccccc3Sc3ccc(Cl)cc3)cn2n1 750211982 IPJXVTTWMJGPSR-UHFFFAOYSA-N 468.922 3.931 0 50 JHAA C[C@H](C(=O)NC[C@@H](NC(=O)[C@H](C)n1cc(Cl)cn1)c1ccc2ccccc2c1)c1cnn(C)c1 1875340926 ZRERGMVKWSIJBV-HKARXFIJSA-N 478.984 3.762 0 50 JHAA O=C(c1cncc2nc[nH]c12)N1CCC2(CC1)CN(C(=O)C1CCCC1)Cc1ccccc1O2 1875360353 GIHGGYBCDWDGII-UHFFFAOYSA-N 459.550 3.544 0 50 JHAA Cc1occc1C(=O)N(C)[C@H](Cc1ccccc1F)C1CCN(C(=O)c2csnn2)CC1 12054299 LLQHPZLOYREHOD-OAQYLSRUSA-N 456.543 3.814 0 50 JHAA O=C(C[C@]1(c2cccc(F)c2)CC(=O)N(Cc2cccnc2)C1=O)N1CC[C@H](c2ccc(F)cc2)C1 12152401 HCMMIDGMLHIRGH-RBTNQOKQSA-N 489.522 3.963 0 50 JHAA COCCN1C(=O)N(Cc2cccc(OC)c2)C(=O)C12CCN(C/C=C/c1ccc(OC)cc1)CC2 14537110 LVMSBXLLMIHVAP-FNORWQNLSA-N 493.604 3.662 0 50 JHAA CN(Cc1ccc(-n2cccn2)cc1)C(=O)[C@@H]1CCC(=O)N(CCc2ccc(Cl)cc2)C1 15073414 OMWDKCZGLIIZPA-OAQYLSRUSA-N 450.970 3.965 0 50 JHAA O=C(O)COc1ccc(Br)cc1/C=C1\NC(=O)N(Cc2ccc(Cl)cc2)C1=O 16115495 PIDIXVSPYZIOEB-NVNXTCNLSA-N 465.687 3.659 0 50 JHAA COC(=O)c1sc2nc(CN3CCOc4ccccc4C3)ccc2c1NC(=O)[C@H]1CCCO1 64137351 GNWZBPLISBJMMG-LJQANCHMSA-N 467.547 3.595 0 50 JHAA O=C(c1cn2ccsc2n1)N1CCOc2ccc(CN3CCN(c4ccccc4)CC3)cc2C1 200506917 KHUUZAHZYFEFDJ-UHFFFAOYSA-N 473.602 3.753 0 50 JHAA Cc1ccc2nc3c(cc2c1)C[C@]1(C(=O)NC(=O)N(CCc2ccccc2)C1=O)[C@H]1CCCCN31 208131241 PTZHMGLCQPIMRP-QDPGVEIFSA-N 468.557 3.766 0 50 JHAA CCOc1ccc(C(=O)NCC(=O)NCc2ccc(-n3cnc4ccccc43)cc2)cc1OCC 490867305 DYGBPROZFCEOPU-UHFFFAOYSA-N 472.545 3.869 0 50 JHAA CCOc1cc2c(cc1[C@@H]1C[C@@H]1C(=O)OCC(=O)c1ccc3c(c1)NC(=O)[C@H](C)O3)O[C@@H](C)C2 730650598 IWLBUWLMCAFWKP-IPQUUHLSSA-N 465.502 3.658 0 50 JHAA COc1ccc(-c2csc(NC(=O)[C@@H](C)N3CCC[C@H](c4n[nH]cc4NC(C)=O)C3)n2)cc1 1875327079 YVZGLPXADLQUQT-PBHICJAKSA-N 468.583 3.707 0 50 JHAA CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)CNS(=O)(=O)c1cccs1 1875327295 UIXJJYHEPJCNSM-UHFFFAOYSA-N 460.421 3.723 0 50 JHAA CCOC(=O)Cc1ccc(NC(=O)C(=O)NC2(Cc3ccc(Cl)cc3Cl)CCC2)cn1 2325820294 MLMSPWCHZPCWGI-UHFFFAOYSA-N 464.349 3.714 0 50 JHAA Cc1cc(C)cc(N([C@H](C)C(=O)Nc2ccccc2C(=O)NCc2ccco2)S(C)(=O)=O)c1 2869382 PAYRYMNXQPRZIE-GOSISDBHSA-N 469.563 3.620 0 50 JHAA COC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CSCc1ccccc1)NC(=O)OCc1ccccc1 5023351 BRTAZUGRMSQOST-YADHBBJMSA-N 472.607 3.919 0 50 JHAA CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(SC)cc3)c(=O)n2[C@H]1c1cccs1 6488900 WEGQYKJANSWDLR-WPNIOXTASA-N 456.614 3.582 0 50 JHAA Cc1ccccc1NC(=O)[C@@H]1C(=O)C[C@](C)(O)[C@@H](C(=O)Nc2ccccc2C)[C@@H]1c1cn(C)nc1C 8455282 RPURMIQNMRGKHW-NXNJFABFSA-N 488.588 3.663 0 50 JHAA COC(=O)C1=C(C)N=c2s/c(=C/c3ccc(Cl)c(Cl)c3)c(=O)n2[C@@H]1c1ccc(OC)cc1 8809395 FVEMPGKBFLYTJI-BUDOKORBSA-N 489.380 3.724 0 50 JHAA CN(C(=O)c1ccn(C)n1)[C@@H](Cc1ccccc1)C1CCN(C(=O)Cc2ccccc2F)CC1 11882363 ZUUKIPPTQKOWAR-VWLOTQADSA-N 462.569 3.724 0 50 JHAA O=C(CC[C@]1(Cc2ccc3c(c2)OCO3)CCC(=O)N1)N[C@H](CCn1ccnc1)c1ccccc1 11911727 ZTKYEMVZAOMSKE-AJTFRIOCSA-N 474.561 3.531 0 50 JHAA CCOC(=O)[C@@H]1CCCN(C(=O)c2c(Cc3ccccc3C)n(Cc3ccccn3)c(C)cc2=O)C1 12183477 LIRHRZAQHLVNLN-HSZRJFAPSA-N 487.600 3.915 0 50 JHAA COc1ccc(OC)c(C(=O)c2ccc(C(=O)N3CCN(Cc4csc(C)n4)CC3)cc2)c1 13153391 NJTYAYAQWFZYLS-UHFFFAOYSA-N 465.575 3.658 0 50 JHAA O=C(c1ccn(COc2ccc(Cl)cc2Cl)n1)N1N=C(C(F)F)C[C@@]1(O)C(F)F 13960081 QUCYQAHJJPZEHO-MRXNPFEDSA-N 455.195 3.647 0 50 JHAA CCCCn1nc(C)c2c(C(=O)N3CCN(S(=O)(=O)c4cccs4)CC3)cc(C3CC3)nc21 13961311 JHLZNKYIPUJZPD-UHFFFAOYSA-N 487.651 3.625 0 50 JHAA CCOC(=O)c1nn(Cc2ccncc2)c2c1CN(C(=O)c1ccc(-c3ccco3)cc1)CC2 14532435 JTIODWSFTQNBAB-UHFFFAOYSA-N 456.502 3.962 0 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O=C(CN1C(=O)[C@H]2C[C@H](c3ccccc3)CC[C@H]2C1=O)Nc1ccc(I)cc1 101929954 BLEJTJDLEJNQDY-LZQZEXGQSA-N 488.325 3.799 0 50 JHAA Cn1cc(C[C@H](NC(=O)OC(C)(C)C)C(=O)Nc2nc(-c3ccco3)n[nH]2)c2ccccc21 263587686 JZFYOFVSDPWIRV-INIZCTEOSA-N 450.499 3.631 0 50 JHAA O=C(Nc1ccc(F)cc1)[C@H]1CCc2ccccc2N1C(=O)C1CCN(c2ncccn2)CC1 1875253223 MYZOARLOUTWGHY-HSZRJFAPSA-N 459.525 3.819 0 50 JHAA CS(=O)(=O)Nc1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2)cc1 1056999 KBUCWQRYAYQXBT-UHFFFAOYSA-N 479.967 3.765 0 50 JHAA COc1cc(NS(=O)(=O)c2ccc(Nc3nc(-c4cccnc4)cs3)cc2)nc(OC)n1 1895750 SGIFXAHPVXJGDO-UHFFFAOYSA-N 470.536 3.557 0 50 JHAA Cc1nc2sc3c(c2c(=O)n1NC(=O)Cn1nc(C(F)(F)F)cc1C1CC1)CC[C@H](C)C3 2779017 HQNMXUSVYNHOKS-JTQLQIEISA-N 465.501 3.754 0 50 JHAA CCN(CC)C(=S)SCCC(=O)NC(=O)Nc1ccc(I)cc1 2983196 OIACOKKPWWXSJM-UHFFFAOYSA-N 465.382 3.689 0 50 JHAA Cc1nn(C)c(C)c1CN(C(=O)[C@@H]1CC(=O)c2sc(NC(=O)c3ccoc3C)nc2C1)C1CC1 12053356 GFDBKJCMYDWBAV-HNNXBMFYSA-N 481.578 3.583 0 50 JHAA COC(=O)c1cc(CNC(=O)[C@H]2CCOC(C)(C)C2)cc(NS(=O)(=O)c2ccccc2Cl)c1 12246628 CAUJNYLJKYXFGY-INIZCTEOSA-N 494.997 3.749 0 50 JHAA O=C(NC(=S)Nc1ccc2oc(=O)ccc2c1)c1ccc(I)cc1 12352200 OLSZQOIEFSYQJB-UHFFFAOYSA-N 450.257 3.524 0 50 JHAA COC(=O)c1c(NC(=O)[C@H]2CCCO2)c2cc(N[C@@H](C)C(C)(C)O)cnc2n1Cc1ccccc1 14532195 URRBLYXXMGMQTC-OXJNMPFZSA-N 480.565 3.560 0 50 JHAA COCCN1C(=O)N(Cc2cccc(OC)c2)C(=O)C12CCN(Cc1cc(C)ccc1C)CC2 14537412 YWDWBZJZKIPMAT-UHFFFAOYSA-N 465.594 3.757 0 50 JHAA COC(=O)c1c(NC(=O)c2ccc(OC)cc2)c2cc(NCc3ccc(O)c(OC)c3)cnc2n1C 14743942 XWDWIBHIOMWSJD-UHFFFAOYSA-N 490.516 3.947 0 50 JHAA COc1cc(=O)n2c(c1C(=O)N(C)Cc1ccsc1)CCN(C(=O)c1cc(C)ccc1C)CC2 14883055 WSFRPPYYEARVRB-UHFFFAOYSA-N 479.602 3.506 0 50 JHAA COc1ccc(F)c(CN2CCC([C@]3(C)NC(=O)N(Cc4cccc(OC)c4OC)C3=O)CC2)c1 14887971 VGWNELRKRGLSDL-SANMLTNESA-N 485.556 3.574 0 50 JHAA CCOC(=O)N1CCC(NC(=O)[C@@H]2CC23CCN(Cc2ccc(OC)c(OC)c2Cl)CC3)CC1 14991928 UYQKCYOMQKMUHI-IBGZPJMESA-N 494.032 3.696 0 50 JHAA COc1cc(Cl)c(CN2CCc3nnc([C@H](NC(=O)c4ccccn4)C(C)C)n3CC2)cc1OC 20453210 IPYICOAOBLWLNO-HSZRJFAPSA-N 499.015 3.529 0 50 JHAA COCCNC(=O)[C@@H]1C[C@H](NCc2cccc3ccccc23)CN1Cc1ccccc1Cl 32511853 KBQSTGYFAPNNLF-DHLKQENFSA-N 451.998 3.989 0 50 JHAA CC(C)OC(=O)c1ccc(NC(=O)[C@H](Cc2ccccc2)N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@H]45)[C@H]3C2=O)cc1 239231251 VFEYMKOGCTVGEW-UDZAKBPJSA-N 498.579 3.855 0 50 JHAA COc1cccc(C(=O)[C@@H]2[C@@H]3C(=O)N(C[C@@H]4CCCO4)C(=O)[C@H]3[C@H]3C=C(C)c4cc(C)ccc4N23)c1 248130227 JWFDDJDRUOIUDR-KHFNFKJPSA-N 486.568 3.641 0 50 JHAA Cc1ccc2c(c1)[C@]1(C(=O)N2)[C@@H]2C(=O)N(c3ccc(Cl)cc3Cl)C(=O)[C@H]2[C@@H]2CCCN21 252517994 WTKCPNVPSAMAJS-KEXUJGGDSA-N 456.329 3.733 0 50 JHAA COC(=O)[C@@H](CCSC)NC1CCN(c2ccc(NC(=O)c3ccccc3F)cc2)CC1 299773822 GCUJDCFBVSJRQU-JOCHJYFZSA-N 459.587 3.931 0 50 JHAA CCc1ccc(NC(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccc3c(c2)OCCO3)cc1 664483 GKKFDAKDPYFHJH-UHFFFAOYSA-N 470.522 3.993 0 50 JHAA COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)Nc3ccc4c(c3)OCCO4)cc2)cc1 1059534 FOTOCZFRFQGOCR-UHFFFAOYSA-N 454.504 3.544 0 50 JHAA O=C(C[C@]1(O)C(=O)N(CCc2ccccc2)c2ccc(Br)cc21)c1cccnc1 3105143 WQPFUQIIVDKZNI-HSZRJFAPSA-N 451.320 3.894 0 50 JHAA CO[C@@H]1O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]2[C@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1 8385631 CGMUHSNJRXPSSA-VYOOSHGNSA-N 490.508 3.923 0 50 JHAA CN(C(=O)C1CC1)[C@H](Cc1ccc(F)cc1F)C1CCN(C(=O)c2n[nH]c3c2CCC3)CC1 11782597 KJCKCWQTGOSLQM-JOCHJYFZSA-N 456.537 3.509 0 50 JHAA COc1ccc([C@]2(CC(=O)N(C)C[C@@H]3Cc4ccccc4O3)CC(=O)N(CCC(C)C)C2=O)cc1 11786489 ZMHPPVGBNXLXFK-FIPFOOKPSA-N 478.589 3.590 0 50 JHAA CCC[C@]1(C2CCN(C(=O)c3cc4ccccc4o3)CC2)NC(=O)N(CC[C@@H]2CCCN2C)C1=O 11967131 QKUXFFRHAFBHTJ-KDYSTLNUSA-N 480.609 3.860 0 50 JHAA Cn1nccc1C(=O)NC[C@@H]1CCC2(CCN(Cc3ccc(OCc4ccccc4)cc3)CC2)O1 12036294 NNNRRMFISQPHNA-VWLOTQADSA-N 474.605 3.943 0 50 JHAA COc1cc(CNC(=O)[C@H]2CCCN(c3nc(C)c4ccc(C)cc4n3)C2)cc(OC)c1OC 12097171 JIMAKDBRVLUILC-IBGZPJMESA-N 464.566 3.805 0 50 JHAA Cc1cccc2nc(CCNC(=O)c3cn(C4CC4)cc(C(=O)NCC4CCCCC4)c3=O)[nH]c12 12151465 KQAJARBMFNINCS-UHFFFAOYSA-N 475.593 3.651 0 50 JHAA CN(CCc1ccccc1)C(=O)C[C@@]1(c2cccc(F)c2)CC(=O)N(Cc2cccnc2)C1=O 12248046 WBSXXUSHBXVDLY-MHZLTWQESA-N 459.521 3.509 0 50 JHAA COCCN1C(=O)N(Cc2ccccc2)C2(CCN(CC3=CC[C@H]4C[C@@H]3C4(C)C)CC2)C1=O 14533278 TZDGMCLSRYWCJL-GOTSBHOMSA-N 451.611 3.924 0 50 JHAA COc1ccc(CCn2nc(C(=O)NC3CC3)c3c2CCN(C(=O)c2cccc(Cl)c2)C3)cc1 14533353 UBKHGCIDLUMFBY-UHFFFAOYSA-N 478.980 3.879 0 50 JHAA CCn1nc(C(=O)N2CCN(c3ccccc3)CC2)c2c1CCN(C(=O)CCC1CCCC1)C2 14740503 CVMGEEIFGGQSHC-UHFFFAOYSA-N 463.626 3.721 0 50 JHAA COC(=O)c1cn([C@@H]2C[C@@H](C(=O)NCc3cccc(C(F)(F)F)c3)N(C3CCCCCC3)C2)nn1 14960254 RRALIOPLJVOTSK-CTNGQTDRSA-N 493.530 3.738 0 50 JHAA COCCN(Cc1cc2cc(OC)c(OC)cc2nc1N1CCOCC1)C(=O)c1ccc(C)s1 14978145 BBTNYPKJSRGYNT-UHFFFAOYSA-N 485.606 3.747 0 50 JHAA O=C(O)c1cc(NC(=S)NC(=O)c2ccccc2I)ccc1Cl 16193010 MPKZFDKXUAJGSS-UHFFFAOYSA-N 460.680 3.770 0 50 JHAA COCCNC(=O)[C@@H]1C[C@@H](NCc2cccc3ccccc23)CN1Cc1ccccc1Cl 32509016 KBQSTGYFAPNNLF-RDGATRHJSA-N 451.998 3.989 0 50 JHAA O=C(CN1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1)Nc1ccc(Br)cc1 35070548 ATBFTZNDFIORNB-UHFFFAOYSA-N 488.407 3.547 0 50 JHAA O=C(c1cc(N2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@@H]3C2=O)ccc1Cl)N1CCN(c2ccc(F)cc2)CC1 101946986 BYHWLYWEZFXMRJ-ZMMDUFCOSA-N 481.955 3.977 0 50 JHAA COC(=O)[C@H](OC(C)=O)[C@@H]1CC[C@@H]2[C@@H]3CC[C@@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@H]3C(=O)C[C@]21C 257348820 JCWFWRFSLXZQBP-LZOSSPPHSA-N 462.583 3.861 0 50 JHAA COCCN(C[C@@H]1CCCN2CCCC[C@H]12)C(=O)COc1cc(C)cc2oc(=O)c3c(c12)CCC3 409414924 ZILHWNSAMQJTFC-NZQKXSOJSA-N 482.621 3.708 0 50 JHAA biogenic C[C@]1(c2ccccc2)CC(=O)N(CCC(=O)N2CCC(c3noc4cc(F)ccc34)CC2)C1=O 888105511 GQLJZPYNNIWHQK-AREMUKBSSA-N 463.509 3.780 0 50 JHAA C[C@]1(CNc2c(Cl)cccc2S(=O)(=O)NC[C@@H]2CCCc3ccccc32)CCNC1=O 1875343340 YBJZIIXIPBPHQT-GAJHUEQPSA-N 462.015 3.677 0 50 JHAA CCOc1ccc(NS(=O)(=O)c2cccc(C(=O)N(C)c3ccn(C)n3)c2)cc1Br 1875357902 BHKVFIOXBYSVMX-UHFFFAOYSA-N 493.383 3.659 0 50 JHAA Cc1ccc(Br)cc1NC(=O)CCNC(=O)c1cccc(-c2ccc(O)nn2)c1 2325839653 AGGFVFXXLVSOPX-UHFFFAOYSA-N 455.312 3.679 0 50 JHAA COc1ccccc1N1CN(S(=O)(=O)c2ccc(NC(C)=O)cc2)c2nc3ccccc3nc21 636148 FPXQZVJZASSVMU-UHFFFAOYSA-N 475.530 3.901 0 50 JHAA COc1ccc(NC(=O)c2ccc(OC(=O)CCCN3C(=O)c4ccccc4C3=O)cc2)cc1 938623 CZCMGSVFRUOIKE-UHFFFAOYSA-N 458.470 3.929 0 50 JHAA CCOc1ccc(/C=C/C(=O)Nc2ccc(S(=O)(=O)Nc3nc(C)cc(C)n3)cc2)cc1 947478 LAYRVVOGAJJYEY-VGOFMYFVSA-N 452.536 3.945 0 50 JHAA COc1cccc(N2C(=O)[C@H](CC(=O)Nc3ccc(F)cc3)N(Cc3ccc4c(c3)OCO4)C2=O)c1 1440769 YFCQIDXQTLXFMR-NRFANRHFSA-N 491.475 3.929 0 50 JHAA Cc1cccc(C)c1NC(=O)[C@@H](c1ccccc1)N(C)C(=O)CN1C(=O)c2ccccc2C1=O 3131598 IGLOVUFDHADNAO-XMMPIXPASA-N 455.514 3.738 0 50 JHAA O=C(C1CCCC1)N1CCC([C@@]2(c3cccnc3)NC(=O)N(CCc3cccs3)C2=O)CC1 12152204 BDLDPAVSQXSIBA-VWLOTQADSA-N 466.607 3.562 0 50 JHAA Cc1occc1C(=O)N(C)[C@H](Cc1ccccc1)C1CCN(C(=O)c2ccc3c(c2)no[n+]3[O-])CC1 14985140 PLGJRSUNHLZIEV-RUZDIDTESA-N 488.544 3.598 0 50 JHAA CN1CCN(C(=O)c2cnn3c2N[C@H](c2ccc(Br)cc2)C[C@@H]3C(F)(F)F)CC1 15745889 XFPWTBCXQMBDKL-JKSUJKDBSA-N 472.309 3.694 0 50 JHAA CCCCN1C(=O)/C(=C\C=C2\Oc3ccccc3N2CCCCS(=O)(=O)O)N(CC)C1=S 22112534 ASKJNLOFEWHBRP-HWFDSFFDSA-N 479.624 3.528 0 50 JHAA COc1cc([C@H]2[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]3ON2C)ccc1OCc1ccc(F)cc1 138210771 QQXRUXUGJQGXJZ-CCDWMCETSA-N 476.504 3.885 0 50 JHAA Cc1ccc(C(=O)CN(C(=O)c2ccc(Cl)cc2)N2C(=O)[C@H]3[C@H]4C=C[C@H]([C@H]3C2=O)[C@@H]2C[C@@H]42)cc1 239229170 UVBJHFDFVYTVDW-IFQWMDHTSA-N 474.944 3.942 0 50 JHAA CCOC(=O)C1=C(C)C2(Br)[C@@H]3C(=O)N(c4ccccc4OC)C(=O)[C@@H]3C1(C)[C@H]1C(=O)N(c3ccccc3OC)C(=O)[C@H]12 240203835 JTXRIJYOPLUMOK-FEVIGCPFSA-N 637.483 3.662 0 50 JHAA COc1cc(=O)n2c(c1C(=O)N1CCc3ccccc3C1)CCN(C/C=C/c1ccccc1)CC2 299754952 DJJOZTYQXZMJPY-JXMROGBWSA-N 469.585 3.627 0 50 JHAA Cc1ccc(NC(=O)Nc2cccc3c2CCN(C(=O)c2ccc(S(N)(=O)=O)c(C)c2)C3)cc1 1875362185 UTXYOTAWIWRJNM-UHFFFAOYSA-N 478.574 3.793 0 50 JHAA CCc1cccc(NS(=O)(=O)c2c[nH]c(C(=O)NCCc3nc4ccc(Cl)cc4[nH]3)c2)c1 2325850935 LKEGFOSWZNTPIM-UHFFFAOYSA-N 471.970 3.880 0 50 JHAA CCn1cc(Br)c(C(=O)NC(=S)Nc2ccc(I)cc2C)n1 648007 NGHYSSSCFRFCFU-UHFFFAOYSA-N 493.168 3.705 0 50 JHAA O=C(CN(CCc1ccccc1)S(=O)(=O)c1ccc(Cl)cc1)N1CCN(c2ccccc2)CC1 654511 BRRWAEACNQVNNR-UHFFFAOYSA-N 498.048 3.922 0 50 JHAA Cc1cc(NS(=O)(=O)c2ccc(NC(=O)COc3ccc(Br)cc3)cc2)no1 674370 DHNFBGHMPSLEDO-UHFFFAOYSA-N 466.313 3.564 0 50 JHAA O=C(COc1ccc(S(=O)(=O)NC2CCCC2)cc1)Nc1ccc(Br)cc1F 1109103 IFOVPURCMKNZRI-UHFFFAOYSA-N 471.348 3.827 0 50 JHAA O=C(Oc1ccc(S(=O)(=O)c2ccc(OC(=O)c3ccncc3)cc2)cc1)c1ccncc1 1508494 ALXYSNAMVSBCFA-UHFFFAOYSA-N 460.467 3.748 0 50 JHAA COCCNC(=O)c1c(NC(=O)COc2ccc(Br)cc2)sc2c1CCCC2 2306501 SXUAULDUGATUEH-UHFFFAOYSA-N 467.385 3.783 0 50 JHAA COc1cc(C(=S)N2CCOCC2)cc(Cl)c1OS(=O)(=O)c1ccc(Cl)cc1 2960250 FOFBJFQAKOGZIN-UHFFFAOYSA-N 462.376 3.777 0 50 JHAA CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(Br)s3)c(=O)n2[C@H]1c1cccs1 6489295 IPMXXGCVAWTKDN-WQMJKPAKSA-N 495.445 3.684 0 50 JHAA CCc1ccc(CN2CCC([C@@]3(Cc4ccc(F)cc4)NC(=O)N(CCOC)C3=O)CC2)cc1 11881965 IZBFEMJQZSEVSA-HHHXNRCGSA-N 467.585 3.780 0 50 JHAA COC(=O)c1ccccc1C(=O)N1CCC2(CC1)C[C@H]2C(=O)NCCc1c[nH]c2ccccc12 11997497 YCMHDIHLHAKJOO-QFIPXVFZSA-N 459.546 3.556 0 50 JHAA Cc1nn(C)c(C)c1CNC(=O)c1c(CCc2ccccc2)n(Cc2ccncc2)c(C)cc1=O 12164880 YAIZLPDVKQRMEQ-UHFFFAOYSA-N 469.589 3.666 0 50 JHAA CCOC(=O)c1c(NC(=O)Cn2cc(I)cn2)sc2c1CCCCC2 12413887 VROCDQRLMYKREX-UHFFFAOYSA-N 473.336 3.634 0 50 JHAA COc1ccc(C(=O)NC(=S)Nc2cccc(-c3nn4c(C)nnc4s3)c2C)cc1OC 13946365 ORYALPKJEYIQNH-UHFFFAOYSA-N 468.564 3.614 0 50 JHAA CCn1nc(C(=O)NCc2ccc(OC)cc2)c2c1CCN(C(=O)c1c[nH]c3ccccc13)C2 14743247 GLYAQDSIZDQQHG-UHFFFAOYSA-N 457.534 3.521 0 50 JHAA COc1ccc(Br)cc1CN1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 19889349 WCSCHODGRDMPPT-UHFFFAOYSA-N 459.793 3.618 0 50 JHAA Cc1ccc(C(=O)COC(=O)c2ccccc2N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@H]45)[C@H]3C2=O)cc1C 239402968 RJEANBDHEYEOHB-CYBFNFJCSA-N 455.510 3.901 0 50 JHAA O=C1NC(=O)[C@]2(Cc3ccccc3N3CCN(c4ccc(Cl)cc4)C[C@H]32)C(=O)N1c1ccccc1 250650959 QCIYVZIAYZGTKY-WNCULLNHSA-N 486.959 3.861 0 50 JHAA CC(C)[C@H](NC(=O)CO/N=C1/C=C2CC[C@@H]3[C@@H]4CC[C@@H](O)[C@@]4(C)CC[C@H]3[C@@]2(C)CC1)C(=O)O 257372828 LTZTXAMQQZBEQH-ICFOEHRPSA-N 460.615 3.908 0 50 JHAA Cn1cc(C[C@H](NC(=O)OC(C)(C)C)C(=O)N2CC[C@@]3(O)CCCC[C@H]3C2)c2ccccc21 263586700 WZXSKDXMDFFNRP-ZVOVDXHFSA-N 455.599 3.768 0 50 JHAA biogenic CCS(=O)(=O)N1CCC(NC(=O)NCc2ccc(Oc3ccccc3C(F)(F)F)nc2)CC1 1875333076 YUUMILIYSZBINK-UHFFFAOYSA-N 486.516 3.506 0 50 JHAA COc1cccnc1S(=O)(=O)NC(=O)c1cnc(Nc2ccc(Cl)cc2)c(Cl)c1 1875343582 NWJOYZCDXQBMLV-UHFFFAOYSA-N 453.307 3.654 0 50 JHAA CS(C)(=O)=Nc1ccnc(C(=O)N[C@@H](Cc2ccc(F)cc2)[C@H]2COc3ccccc3O2)c1 2325862108 JNGHSVIJQIIBME-WMZHIEFXSA-N 469.538 3.761 0 50 JHAA Cc1ccc(S(=O)(=O)N(CC(=O)NCc2cccnc2)Cc2ccc(Br)cc2)cc1 1157206 PQJMOFNYYJEFIT-UHFFFAOYSA-N 488.407 3.660 0 50 JHAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(C(C)C)cc3)c(=O)n2[C@@H]1c1ccc2c(c1)OCO2 2188442 LTDNNEDBLGXEAU-DKOMQPSQSA-N 490.581 3.650 0 50 JHAA CCc1nnc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)Cc3ccc(Cl)cc3)cc2)s1 2316330 POGZAEFGRUWHNN-UHFFFAOYSA-N 496.039 3.610 0 50 JHAA CC[C@@]1(C2CCN(C(=O)c3cc(F)ccc3F)CC2)NC(=O)N(CCc2scnc2C)C1=O 11981588 CRJPBWBSHMXZKF-QHCPKHFHSA-N 476.549 3.525 0 50 JHAA COc1ccc(CCN(C)C(=O)c2cnn(-c3nccc(-c4ccc(C)o4)n3)c2C)cc1OC 12027640 CEVCYAUUJLYKFU-UHFFFAOYSA-N 461.522 3.871 0 50 JHAA COCc1c(C(=O)N2CCC(N3CCCCC3)CC2)cnn1-c1nccc(-c2cccs2)n1 12190631 WBUFXPNHNVPQON-UHFFFAOYSA-N 466.611 3.628 0 50 JHAA COC(=O)c1c(S(=O)(=O)Nc2ccc(F)c(F)c2)sc2c1CCN(C(=O)CCC(C)C)C2 12207135 KMAQVWFXQUZFEC-UHFFFAOYSA-N 486.562 3.935 0 50 JHAA O=C1N(CN2CCN(c3cccc(Cl)c3)CC2)c2ccccc2C12O[C@@H]1CCCC[C@H]1O2 12377338 LXVWUMKKUMLPFF-DHIUTWEWSA-N 453.970 3.977 0 50 JHAA CN(CCc1cnn(C)c1)[C@H]1CCc2c(sc3ncn(CCc4cccc(F)c4)c(=O)c23)C1 14966848 GJUUPPSGCFZJOX-FQEVSTJZSA-N 465.598 3.605 0 50 JHAA CSc1nccc(-c2cc(Cl)c3c(c2)C[C@@H](CNC(=O)Cc2cn4ccsc4n2)O3)n1 14990241 SDXJHVSGZSMYTR-HNNXBMFYSA-N 471.995 3.891 0 50 JHAA CCOC(=O)c1c(NC(=S)N2CCN(C(=O)[C@@H]3CCCO3)CC2)sc(C)c1-c1ccccc1 16361210 OCHMSCJJTCWGRL-SFHVURJKSA-N 487.647 3.920 0 50 JHAA COCC(=O)Nc1cc(C(=O)NC[C@H]2C[C@H]3C=C[C@H]2C32CC2)c2c(c1)nc(-c1ccncc1)n2C 104397760 SJVLCVNNEMFWIR-DBXWQHBBSA-N 471.561 3.552 0 50 JHAA CC(C)[C@@H](C(=O)N[C@H]1CC2(CCN(C)CC2)Oc2ccccc21)n1nnc(-c2ccccc2)n1 195607468 PMXJNZVBXMAYSW-GMAHTHKFSA-N 460.582 3.642 0 50 JHAA COC(=O)[C@@]1(c2ccccc2)N[C@H](c2ccccc2)[C@@H]2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@@H]21 221549498 IPJAFOHYWFOVAD-BILGYAHESA-N 460.917 3.859 0 50 JHAA COc1ccc([C@H]2[C@H](C(=O)NC[C@@H]3CCCN4CCCC[C@H]34)c3ccccc3C(=O)N2C)cc1 253411208 OILQJUJLILEBSB-CCOBIDFTSA-N 461.606 3.986 0 50 JHAA biogenic O=C(NC1CC2(CCN(C(=O)c3coc(Cn4cccn4)c3)C2)C1)c1cc(F)ccc1Cl 1875326658 HCUMVISKRHMVRM-UHFFFAOYSA-N 456.905 3.742 0 50 JHAA Cc1ccc(Cl)c(C(=O)N2C[C@@H]3CC[C@H](NC(=O)c4nn(C)c5ccc(F)cc45)[C@H]3C2)c1 1875326786 JQGQDTFERQPLKR-DCPHZVHLSA-N 454.933 3.955 0 50 JHAA Clc1c[nH]c(=NCc2ccco2)nc1-c1nc(-c2ccccc2OCCCn2cncn2)no1 1875351156 MRGSXLMDDVVWTR-UHFFFAOYSA-N 478.900 3.535 0 50 JHAA O=C(CN(c1ccc(Cl)c(C(F)(F)F)c1)S(=O)(=O)c1ccccc1)NC[C@@H]1CCCO1 645920 PWGCZIOPWWUGEO-HNNXBMFYSA-N 476.904 3.849 0 50 JHAA O=C(c1ccco1)N1CCN(C(=O)c2cnn3c(C(F)(F)F)cc(-c4ccccc4)nc23)CC1 1061634 JRQMKTBTLXBPBD-UHFFFAOYSA-N 469.423 3.606 0 50 JHAA CO[C@H]1[C@H](NC(=O)COc2ccccc2)c2ccccc2C12CCN(C(=O)c1c(C)noc1C)CC2 12042169 LIEHVFZDUKEUOK-FTJBHMTQSA-N 489.572 3.730 0 50 JHAA COCc1ccc(C(=O)N(Cc2ccc(OC)c(OCC3(C)COC3)c2)C[C@@H]2CCCO2)o1 12218256 CZYMIOKZUASPEN-IBGZPJMESA-N 459.539 3.671 0 50 JHAA CCCCNC(=O)c1cn(C(C)C)cc(C(=O)N2CCC[C@H](c3nc4ccccc4[nH]3)C2)c1=O 12242314 YRPZGWGGWAXOGU-SFHVURJKSA-N 463.582 3.855 0 50 JHAA C[C@@H](C1CCN(C(=O)c2cn(C3CC3)cc(C(=O)NCC3CCCCC3)c2=O)CC1)N1CCCC1 12509033 YGJUYIHYYRNXOI-FQEVSTJZSA-N 482.669 3.830 0 50 JHAA COCCN1C(=O)N[C@](Cc2ccccc2Cl)(C2CCN(C(=O)c3ccc(F)cc3)CC2)C1=O 14988178 XNGXMYYDIYJSSQ-RUZDIDTESA-N 487.959 3.511 0 50 JHAA COc1ccccc1-c1ccnc(-n2ncc(C(=O)N3CCC(N4CCCCC4)CC3)c2C)n1 14991709 QLPPBJSRUSBKDG-UHFFFAOYSA-N 460.582 3.737 0 50 JHAA CCOc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc3c(c2)OCO3)c2ccc(F)cc2)cc1 16448136 NFYFYWYHVYGRBS-UHFFFAOYSA-N 472.494 3.787 0 50 JHAA COC(=O)c1c(OC[C@H]2CCCCO2)cc(=O)n2c1CCN(Cc1ccccc1-c1ccco1)CC2 20907344 ROSDMVNBQYUMHR-OAQYLSRUSA-N 492.572 3.901 0 50 JHAA CCOc1c(OC)cccc1[C@H]1CC(=O)Nc2c1c(C)nn2-c1ccc(N2CCCCC2)nn1 65362444 KMUACECVUDLYQZ-GOSISDBHSA-N 462.554 3.842 0 50 JHAA O=C(Nc1ccc(I)cc1)C1CCC(N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@@H]45)[C@H]3C2=O)CC1 239174223 POESXLJSWBJFHE-ORXAMUQLSA-N 516.379 3.842 0 50 JHAA Cc1cc(Br)c(Cl)cc1NC(=O)CCN1C(=O)[C@H]2[C@H]3C=C[C@H]([C@H]2C1=O)[C@@H]1C[C@@H]31 239235819 WUCNTZOCOIZTND-UXTYWDKOSA-N 463.759 3.793 0 50 JHAA Cc1cc(O)c([C@H](CC(=O)NCCc2c[nH]c3ccccc23)c2ccc3c(c2)OCO3)c(=O)o1 253471262 ONDCIXFMVLFESL-LJQANCHMSA-N 460.486 3.745 0 50 JHAA COc1ccc([C@H](CC(=O)NCCc2ccc(O)cc2)c2c(O)c3ccccc3oc2=O)cc1O 253471447 SUMWVPJQWHRVDF-FQEVSTJZSA-N 475.497 3.799 0 50 JHAA Cc1nn(-c2ccccn2)c(C)c1CC(=O)NC[C@@H](CN1Cc2ccccc2C1=O)c1ccccc1 1775942513 WMYGCFJNFIWTDA-DEOSSOPVSA-N 479.584 3.983 0 50 JHAA CC(=O)c1cnc(N2CCCC(=O)N3CCCC[C@@H]3CCc3cccc(c3)OCC2)nc1C 1857688856 PFGMCKWZYURNLI-JOCHJYFZSA-N 450.583 3.981 0 50 JHAA CC(C)(C)OC(=O)N1CCN(c2ncc(NC(=O)NC[C@@H]3CC[C@@H](c4ccccc4)O3)cn2)CC1 1875327316 VBALNBPLUMZAHR-SFTDATJTSA-N 482.585 3.576 0 50 JHAA CC(C)(C)OC(=O)N1CCN(c2ncc(NC(=O)N[C@@H](Cc3ccccc3)C3CC3)cn2)CC1 1875327527 YFMTXKVEIDFXCG-NRFANRHFSA-N 466.586 3.677 0 50 JHAA C[C@@]1(CNc2c(Cl)cccc2S(=O)(=O)NC[C@@H]2CCCc3ccccc32)CCNC1=O 1875343342 YBJZIIXIPBPHQT-SBUREZEXSA-N 462.015 3.677 0 50 JHAA O=C(NCc1nc(-c2ccc(F)cc2)n[nH]1)N1CCN(C(=O)c2cc3sccc3s2)CC1 1875353535 WZKUFHXABRKSEA-UHFFFAOYSA-N 470.555 3.555 0 50 JHAA CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccco3)c(=O)n2[C@@H]1c1cccc(OC)c1 683579 FRZPYPJOEKBFLK-OFVJEAJMSA-N 486.549 3.537 0 50 JHAA Cc1ccc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3ccc4c(c3)OCCO4)cc2)c(C)c1 916187 KNBPYFZWFBDOKW-UHFFFAOYSA-N 474.560 3.676 0 50 JHAA COc1ccc(OC)c(CNC(=O)c2cc(NC(=O)[C@@H]3CCCO3)c3c(c2)nc(C2CCC2)n3C)c1 11790372 SVFUWTUNKIYONH-QHCPKHFHSA-N 492.576 3.906 0 50 JHAA CC[C@@]1(C2CCN(C(=O)c3ccccc3C(F)(F)F)CC2)NC(=O)N(Cc2ccccn2)C1=O 12167336 IEKZPVUCFNKSFP-QHCPKHFHSA-N 474.483 3.853 0 50 JHAA O=C(NCc1nnc(SC[C@H]2CCCO2)n1Cc1ccccc1)c1cccc(N2CCCC2=O)c1 12244293 BEEUMVRSADNAKH-JOCHJYFZSA-N 491.617 3.654 0 50 JHAA O=C(c1ccco1)N1CCN(C(=O)c2cnn3c2N[C@H](c2ccccc2)C[C@@H]3C(F)(F)F)CC1 12848647 VGEWDGZZJZULII-PKOBYXMFSA-N 473.455 3.735 0 50 JHAA COc1ccc(CN2CCc3nnc([C@@H](NC(=O)c4ccoc4)C(C)C)n3CC2)c(C)c1C 14881764 URIUKDCLGFGAQS-QHCPKHFHSA-N 451.571 3.682 0 50 JHAA COCCCN1C(=O)C[C@@](CC(=O)N2CCCC[C@@H]2c2cccnc2)(c2ccccc2Cl)C1=O 14888576 UZSMMYLGEYYZEO-GJZUVCINSA-N 483.996 3.912 0 50 JHAA COc1ccc([C@@H]2CC(c3ccccc3)=NN2C(=O)CSC(=S)N2CCOCC2)cc1 38226588 RDLPTRMHFAMGCB-NRFANRHFSA-N 455.605 3.723 0 50 JHAA O=C(O)COc1ccccc1[C@@H]1CC(=O)Oc2cc(O)c3c(=O)cc(-c4ccc(O)cc4)oc3c21 217879582 AWKNYIJWCKENRK-INIZCTEOSA-N 474.421 3.776 0 50 JHAA biogenic O=C(NCC1CCCCC1)C1CCN(C(=O)c2nnn3c2CO[C@H](c2ccc(Cl)cc2)C3)CC1 263619416 YOSVRIOYKLFQCU-QFIPXVFZSA-N 486.016 3.752 0 50 JHAA O=C(CC12C[C@H]3C[C@@H](CC(Br)(C3)C1)C2)NCc1ccc(C(=O)N2CCOCC2)cc1 823661214 UGGGPPUAWUOAPW-UOYQGRGCSA-N 475.427 3.899 0 50 JHAA COc1ccc(C)cc1NC(=O)[C@@H](C)OC(=O)[C@@H]1CCCN1C(=O)c1ccc(Br)cc1 2325822183 HMMKGBVYEOCGHM-BEFAXECRSA-N 489.366 3.941 0 50 JHAA COC(=O)c1ccc(C(=O)OC)c(NC(=S)N2CCN(c3cc(Cl)ccc3C)CC2)c1 2196145 IDTXCLDTHYIUOV-UHFFFAOYSA-N 461.971 3.741 0 50 JHAA aggregator O=C(c1ccc(N2CCC(NCc3csc(Cc4ccccc4)n3)CC2)cc1)N1CCOCC1 12151888 NADRABZBROLAMS-UHFFFAOYSA-N 476.646 3.965 0 50 JHAA Cc1ncc2c(c1CNS(=O)(=O)Cc1ccccc1)CCN(C(=O)CSc1ccccc1)C2 12243431 OCQRQLCTCZOOOJ-UHFFFAOYSA-N 481.643 3.687 0 50 JHAA CCCc1cc(C(=O)N2CCc3c(cc(-c4ccncc4)c(=O)n3Cc3cccc(OC)c3)C2)n(C)n1 14533448 NLVOKWZKRAQWAG-UHFFFAOYSA-N 497.599 3.852 0 50 JHAA CC[C@@H](C)Nc1cnc2c(c1)c(NC(=O)COC)c(C(=O)OC)n2CCc1ccc(OC)cc1 14535195 CYXPQXQSDYFPFK-MRXNPFEDSA-N 468.554 3.870 0 50 JHAA COc1cccc(CN2C(=O)N(CCC(C)C)C3(CCN(Cc4cccnc4)CC3)C2=O)c1 14537759 CYDRCADQVFPWHM-UHFFFAOYSA-N 450.583 3.935 0 50 JHAA CCCNc1cnc2c(c1)c(NC(=O)COC)c(C(=O)OC)n2CCc1c[nH]c2ccccc12 14745000 GUNIHIAWKCLMFZ-UHFFFAOYSA-N 463.538 3.954 0 50 JHAA Cc1ccc(N2CCN(C(=O)c3cn(CC(C)C)cc(C(=O)NCc4ccco4)c3=O)CC2)c(C)c1 14977879 KZLMORPIUNXQKY-UHFFFAOYSA-N 490.604 3.607 0 50 JHAA CCOC(=O)[C@H]1CCCCN1Cc1cccc(OC2CCN(C(=O)c3cn4ccccc4n3)CC2)c1 14983288 ZFRJPWXSHAIKFH-RUZDIDTESA-N 490.604 3.936 0 50 JHAA CCOc1ccc(/C=c2/sc3n(c2=O)[C@H](c2ccc(OC)cc2)C(C(=O)OC(C)C)=C(C)N=3)cc1 33939285 SIQXIWOPTWILHT-WLGHQHAYSA-N 492.597 3.594 0 50 JHAA COc1ccc(-c2oc3c(=O)cc(C)oc3c2CC(=O)NCC(=O)N2CCc3ccccc3C2)cc1 824692093 HUFUUUUBVYIAFS-UHFFFAOYSA-N 486.524 3.614 0 50 JHAA biogenic CN(Cc1cnn(-c2cccc(Cl)c2)c1)C(=O)C(=O)N(C)Cc1cnn(-c2cccc(Cl)c2)c1 2325699537 GVICHIYPKPJTFD-UHFFFAOYSA-N 497.386 3.982 0 50 JHAA O=C(CN[C@H](CC1CC1)c1cc(F)cc(Br)c1)N1CCN(Cc2ccco2)CC1 2325827875 SRMGLVXBSBPZBZ-OAQYLSRUSA-N 464.379 3.956 0 50 JHAA Cc1oc(-c2cccc(C(F)(F)F)c2)nc1C(=O)N[C@H](Cc1c(F)cncc1F)C(=O)O 2325861900 CBSBXPGTZHOGNU-OAHLLOKOSA-N 455.339 3.768 0 50 JHAA CCOC(=O)c1ccccc1NC(=O)c1ccc(N(C)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1 1078044 PEQHFWNHSGYYBL-UHFFFAOYSA-N 498.557 3.958 0 50 JHAA O=C(CN(Cc1ccccc1Cl)S(=O)(=O)c1ccc(Br)cc1)N1CCCC1 1109574 RGKPCEYEJJIJSE-UHFFFAOYSA-N 471.804 3.916 0 50 JHAA O=C(Nc1ccc(I)cc1C(=O)NCCO)c1ccc(Cl)cc1Cl 2840665 WFROSZZTZAAYLG-UHFFFAOYSA-N 479.101 3.572 0 50 JHAA COc1ccc(CCN2CCC[C@@H](CN3CCc4cc(OC)c(OC)cc4CC3=O)C2)cc1OC 3780122 OBUFMJDDZTXJPY-OAQYLSRUSA-N 482.621 3.603 0 50 JHAA in-man Cc1c(NC(=O)c2cc3cc(Br)ccc3oc2=O)c(=O)n(-c2ccccc2)n1C 4010467 HMLIMSDELGYJMR-UHFFFAOYSA-N 454.280 3.606 0 50 JHAA CCOC(=O)c1c(NC(C)=O)sc2c(OC[C@@H](O)CN(CC)CC)c(Br)ccc12 8397260 NCLPRVKNBJKYKM-ZDUSSCGKSA-N 487.416 3.880 0 50 JHAA COc1ccc(-n2nnnc2C2CCN(S(=O)(=O)c3ccc(C(C)(C)C)cc3)CC2)cc1 8612959 BJBHTRRMQFCSLE-UHFFFAOYSA-N 455.584 3.537 0 50 JHAA O=C(O)CCCC(=O)N1CCN(c2nc(-c3ccccc3)c3cc(Br)ccc3n2)CC1 9546397 TVLZYEPTCHWGKK-UHFFFAOYSA-N 483.366 3.963 0 50 JHAA O=C(NCc1nnc(SC[C@H]2CCCO2)n1Cc1ccccc1)c1cc(-c2ccccc2)n[nH]1 12242002 OWYSCRAELJIFJZ-HXUWFJFHSA-N 474.590 3.918 0 50 JHAA COc1ccc(C(=O)N/C(=C/c2ccc(Br)cc2)C(=O)N[C@H](CC(C)C)C(=O)O)cc1 12382131 YBNAHRUZFYNKOQ-UMSHPIDHSA-N 489.366 3.844 0 50 JHAA O=C(c1cncs1)N1CCC[C@H](COc2ccc(CN3CCN(Cc4cccnc4)CC3)cc2)C1 19742348 MBBUSQCYGNYJOD-DEOSSOPVSA-N 491.661 3.787 0 50 JHAA O=C(Oc1cccc(N2C(=O)[C@@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c1)[C@H]1CC(=O)N(c2ccc(Cl)cc2)C1 239248169 YGCTVPQCRPGDFU-FJSPMQPASA-N 476.916 3.610 0 50 JHAA Cc1cc(C)cc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@H]5[C@H]6C=C[C@H]([C@H]5C4=O)[C@@H]4C[C@@H]64)cc3)CC2=O)c1 239284769 CACUQEVLHKMITF-DSJHIJKISA-N 496.563 3.819 0 50 JHAA COC(=O)c1nc(NC(=O)CCN2C=Cc3cc(OC)c(OC)cc3CC2=O)sc1CC(C)C 253414109 WMRGTGCFAPZNHZ-UHFFFAOYSA-N 487.578 3.530 0 50 JHAA biogenic C[C@@H](CNC(=O)c1cccc(F)c1)Oc1ccc(CN2CCN(Cc3cccnc3)CC2)cc1 299785426 ZIAYAFVZAWNXNJ-NRFANRHFSA-N 462.569 3.736 0 50 JHAA COc1cc(C(=O)Nc2ccc(S(=O)(=O)N3CCc4ccccc43)cc2)cc(OC)c1OC 672516 YBHTULMXAYTSDU-UHFFFAOYSA-N 468.531 3.716 0 50 JHAA O=C(c1nn2c(c1Br)N[C@H](c1cccs1)C[C@H]2C(F)(F)F)N1CCOCC1 865758 GXDVBXMVYLQNCI-ONGXEEELSA-N 465.295 3.840 0 50 JHAA CCOC(=O)Cc1ccc(NC(=O)Nc2cc3c(cc2N2CCCCC2)n(C)c(=O)n3C)cc1 8594682 ZDDUBJMVEPNMEP-UHFFFAOYSA-N 465.554 3.617 0 50 JHAA COC(=O)C1=CN(C[C@H]2CCCO2)C=C(C(=O)OC)C1c1ccc(OC)c(OCc2ccccc2)c1 8915884 ZNPLDRKOZILDPS-OAQYLSRUSA-N 493.556 3.966 0 50 JHAA COc1ccc(OC)c(CC(=O)N2CCOc3c(cc(-c4cccc(OC)n4)cc3OC)C2)c1 12028902 KBWUTNKCCOXPKN-UHFFFAOYSA-N 464.518 3.747 0 50 JHAA O=C(CC1CCCCC1)N1CCC([C@@]2(Cc3ccc(F)cc3)NC(=O)N([C@H]3CCOC3)C2=O)CC1 12191126 SCXUJQITNIHEQI-WNCULLNHSA-N 485.600 3.657 0 50 JHAA CC(C)Cn1cc(C(=O)NCc2ccco2)c(=O)c(C(=O)N2CCCC[C@H]2c2cccnc2)c1 15000851 UJKNNZLSEHKAKB-QHCPKHFHSA-N 462.550 3.790 0 50 JHAA CCOC(=O)C1CCN(C(=O)CN(Cc2ccccc2)S(=O)(=O)c2c(C)cc(C)cc2C)CC1 16264744 APPCZWDQNVDFCF-UHFFFAOYSA-N 486.634 3.604 0 50 JHAA COC(=O)c1sc2nc(CN3CCN(C(=O)c4cccs4)CC3)ccc2c1NC(=O)C(C)C 20599682 KUGAKEDGQFOTJZ-UHFFFAOYSA-N 486.619 3.697 0 50 JHAA COc1ccc(OC)c(NC(=O)CSc2nnc(-c3ccc(Cl)cc3Cl)n2N)c1 1013256 FFVLVNMBWWBTQV-UHFFFAOYSA-N 454.339 3.714 0 50 JHAA O=C(c1cc(-c2cccnc2)nc2ccc(Br)cc12)N1CCN(c2ncccn2)CC1 1068416 MDCCNZZFSZTWKV-UHFFFAOYSA-N 475.350 3.812 0 50 JHAA CN(c1ccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc1)S(=O)(=O)c1ccccc1 1151279 SKJJVPOTHUJIIX-UHFFFAOYSA-N 453.539 3.613 0 50 JHAA COc1ccccc1N1CCN(C(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccc(C)cc2)CC1 8408020 LPWAPTNGWNLLLS-UHFFFAOYSA-N 493.629 3.856 0 50 JHAA CC[C@@]1(C2CCN(C(=O)c3csc(C(C)=O)c3)CC2)NC(=O)N(CCc2scnc2C)C1=O 11977257 CWGPREKUSQBPPS-QHCPKHFHSA-N 488.635 3.511 0 50 JHAA CCc1cc(C(=O)NCc2nc(-c3ccc(NC(=O)c4ccc(COC)o4)cc3)oc2C)n(C)n1 12037739 HATWDPVVTRGURQ-UHFFFAOYSA-N 477.521 3.868 0 50 JHAA O=C(CN1Cc2ccccc2O[C@@H](c2ccsc2)C1)N1CCN(Cc2ccc3c(c2)OCO3)CC1 12078614 AHEZLAJRFIKCIJ-AREMUKBSSA-N 491.613 3.757 0 50 JHAA O=C(NC1CCCCC1)c1cn(C2CC2)cc(C(=O)N2CCOc3ccc(Cl)cc3C2)c1=O 12331818 LQECTKMUJGKMGN-UHFFFAOYSA-N 469.969 3.934 0 50 JHAA COc1ccc(CCN(C)C(=O)c2cc(-c3ccc(C)cc3)cc(-n3cnnn3)c2)cc1OC 14889503 LXJCZIHXBDWMCA-UHFFFAOYSA-N 457.534 3.970 0 50 JHAA CCCCOc1ccc(I)cc1[C@H]1NC(=S)NC(C)=C1C(=O)OCC 16447782 ZSEQJUBBZZZSRY-MRXNPFEDSA-N 474.364 3.826 0 50 JHAA CCN(c1ccccc1)S(=O)(=O)c1cc(NC(=O)[C@H]2CS[C@]3(C)CCC(=O)N23)ccc1Cl 248239068 GFHYOVADZZRSEX-XMSQKQJNSA-N 494.038 3.948 0 50 JHAA C[C@@H]1CCCC[C@H]1NC(=O)NC(=O)CSc1nnc(-c2ccc(F)cc2)n1C[C@H]1CCCO1 252444142 CRFFHMKBGAHLBI-ATZDWAIDSA-N 475.590 3.760 0 50 JHAA O=C1[C@H]2c3c(O)nc(N4CCC(Cc5ccccc5)CC4)nc3N[C@H]2C(=O)N1c1cccc(Cl)c1 1740818270 SNCMJYFRUOPDBH-PZJWPPBQSA-N 489.963 3.746 0 50 JHAA COc1ccc(C[C@H]2c3cc(O)c(OC)cc3CCN2C(=O)c2cc(C)cc(C(N)=O)c2)cc1O 1875360979 OLYTUWZXFUAEIF-NRFANRHFSA-N 476.529 3.505 0 50 JHAA COc1ccc(N(CC(=O)Nc2ccccc2C)S(=O)(=O)c2ccc(NC(C)=O)cc2)cc1 652313 YLJRKNKSFYASGL-UHFFFAOYSA-N 467.547 3.796 0 50 JHAA Cc1nn(Cc2ccc(C(=O)N3N=C(C(F)F)C[C@]3(O)C(F)F)cc2)c(C)c1Br 655306 SYLPTOCNJWHFLP-SFHVURJKSA-N 477.256 3.731 0 50 JHAA CCN(c1ccccc1)S(=O)(=O)c1ccc(NC(=S)NC(=O)Cc2ccccc2)cc1 676972 XCCXBAMTWWASNC-UHFFFAOYSA-N 453.589 3.958 0 50 JHAA COC(=O)C1=CN([C@H](C(=O)OC)c2ccccc2)C=C(C(=O)OC)C1c1ccc(Cl)cc1 1152223 PUXXDZLKXHXPSN-NRFANRHFSA-N 455.894 3.767 0 50 JHAA CC(=O)Oc1ccc(N2C(=O)[C@@H]3C4c5ccccc5C(C(C)=O)(c5ccccc54)[C@@H]3C2=O)cc1 2593628 CIZJDXHSLVSQHL-GMMLXXJASA-N 451.478 3.752 0 50 JHAA biogenic CCOc1c(Br)cc(C2C(C(=O)OC)=CN(C(C)C)C=C2C(=O)OC)cc1OC 2796844 PXUIUVBRKCIUFA-UHFFFAOYSA-N 468.344 3.778 0 50 JHAA CCCNC(=O)c1c(NC(=O)c2ccc(COc3ccccc3Br)o2)cnn1C 2800083 NLUPSWQIMHXEGS-UHFFFAOYSA-N 461.316 3.747 0 50 JHAA CCCCOc1nc(NC(=O)NS(=O)(=O)c2ccccc2Cl)nc(-c2ccccc2)n1 2831368 LUPLQEVJEDCVRC-UHFFFAOYSA-N 461.931 3.881 0 50 JHAA O=C([C@@H]1CCCc2c1[nH]c1ccccc21)N1CCC2(CC1)C[C@H]2C(=O)N1CCN(c2ccccn2)CC1 11998520 NOFOEEFHWVBSEV-RPWUZVMVSA-N 497.643 3.960 0 50 JHAA COc1cc(=O)n2c(c1C(=O)N(C)Cc1nccs1)CCN(C/C(C)=C/c1ccccc1)CC2 12135518 ZBKIRLSTFLDJDI-XDJHFCHBSA-N 478.618 3.547 0 50 JHAA CCOC(=O)N1CCC(NC(=O)[C@@H]2CC23CCN(C(=O)C2(c4ccc(Cl)cc4)CC2)CC3)CC1 12193825 AGJXVTOETIMQNR-NRFANRHFSA-N 488.028 3.737 0 50 JHAA CN(C)CC(=O)N(C)[C@@H](Cc1ccc(F)cc1)C1CCN(C(=O)COc2ccccc2Cl)CC1 14995181 IZXJGGPRMHBUOD-QHCPKHFHSA-N 490.019 3.728 0 50 JHAA CCC(CC)CN1CCN(c2cccc3c2C(=O)N(C[C@H]2COc4ccccc4O2)C3=O)CC1 15003128 STNUVXSDWRYRNV-FQEVSTJZSA-N 463.578 3.681 0 50 JHAA CCn1c(SCC(=O)Nc2ccccc2OC)nnc1[C@@H](C)NC(=O)c1ccc(F)cc1 16474285 JAAWOFNRXIANCQ-CQSZACIVSA-N 457.531 3.668 0 50 JHAA COc1cccc(CCn2cnc3sc4c(c3c2=O)CC[C@@H](NCc2cc(C3CC3)[nH]n2)C4)c1 20204875 WNLVYHDVUAKNDL-GOSISDBHSA-N 475.618 3.957 0 50 JHAA CN1CCN(C(=O)c2nn3c(C(F)(F)F)cc(-c4ccccc4)nc3c2Br)CC1 55437967 BCFJCEAZEKNHTF-UHFFFAOYSA-N 468.277 3.565 0 50 JHAA COc1ccc([C@@H](C)NC(=O)C2CCN(C(=O)c3ncn4c3CO[C@@H](c3ccccc3)C4)CC2)cc1 169758545 AVMABJKPHQQEKZ-KBMIEXCESA-N 488.588 3.893 0 50 JHAA O=C(NC1CC1)[C@@H](OCc1nc2c(F)cccc2[nH]1)C1CCN(Cc2nc3c(F)cccc3[nH]2)CC1 225513977 NEAGPSLDQNFMKI-VWLOTQADSA-N 494.546 3.793 0 50 JHAA COc1ccc2cc1Oc1cccc(c1)CO[C@@H]1CCN(C(=O)c3ccncc3)C[C@@H]1NC(=O)CC2 952863304 HVWFOGNALVQUSL-BJKOFHAPSA-N 487.556 3.745 0 50 JHAA COc1ccc2cc1OCCCN(C[C@@H]1CCOC1)CC(=O)NCCc1c([nH]c3ccccc13)C2 1857703222 YHORRAGPUQDJCG-NRFANRHFSA-N 477.605 3.547 0 50 JHAA CC(C)(C)OC(=O)NCC1CCN(S(=O)(=O)N[C@H]2C[C@H](c3ccc(Cl)cc3)C2)CC1 2325820132 ANSQVERNZREREX-UAPYVXQJSA-N 458.024 3.657 0 50 JHAA COc1cccc(NC(=O)CN(c2ccc(OC)c(OC)c2)S(=O)(=O)c2ccccc2)c1 827478 RGYXEQXKFYUCDV-UHFFFAOYSA-N 456.520 3.546 0 50 JHAA O=c1[nH]c(=O)n(Cc2ccccc2)c2c1C(C(F)(F)F)(C(F)(F)F)N=C(c1cccs1)N2 8868024 HOCOKOKYRFWIAT-UHFFFAOYSA-N 474.386 3.839 0 50 JHAA C[C@@H](NC(=O)C1CCOCC1)c1nnc2n1CCN(Cc1ccc(-c3ccccc3)cc1)CC2 11815026 JVLBNWZORIYIMS-HXUWFJFHSA-N 459.594 3.607 0 50 JHAA Cc1ccccc1[C@]1(CC(=O)N(C)CC[C@H](C)N2CCCC2)CC(=O)N(Cc2ccccc2)C1=O 11815255 BADYAYTYDMECOY-IADCTJSHSA-N 475.633 3.915 0 50 JHAA CC[C@@H](NC1CCN(c2ccc(NS(=O)(=O)N(C)C)cc2)CC1)c1nc2cc(C)ccc2[nH]1 11912024 PFHKJRRJTCNOTF-OAQYLSRUSA-N 470.643 3.799 0 50 JHAA COCC(=O)Nc1cc(C(=O)N(C)CCCN2CCCCC2)c2c(c1)ncn2Cc1ccc(F)cc1 11969297 VYXROBKZDDQAHH-UHFFFAOYSA-N 495.599 3.757 0 50 JHAA COc1ccc(C(=O)N2CCC([C@@]3(c4cccnc4)NC(=O)N(Cc4ccsc4)C3=O)CC2)cc1 12162652 OQERGQOFMURVKH-SANMLTNESA-N 490.585 3.651 0 50 JHAA CN(C)CCCN1C(=O)N(CCc2ccccc2)C2(CCN(Cc3cc4ccccc4[nH]3)CC2)C1=O 14542480 PQOMMTIWFAFEEU-UHFFFAOYSA-N 487.648 3.961 0 50 JHAA CC1(C)C[C@H](C(=O)N2CC(=O)N(CCc3ccccc3)C[C@@H](OCc3cccc(F)c3)C2)CCO1 14733066 ZSZSCAZXHHGWNN-ILBGXUMGSA-N 482.596 3.830 0 50 JHAA Cc1cccc(CC(=O)N2CCC3(CC2)C[C@H]3C(=O)N2CCN(Cc3cccc(F)c3)CC2)c1 23130279 RFAIGSZJZDQURJ-VWLOTQADSA-N 463.597 3.650 0 50 JHAA CC1=NS(=O)(=O)N(Cc2ccccc2)C=C1C(=O)OCc1noc(-c2ccc(C)c(C)c2)n1 169755089 YPDQEYUUINZUFU-UHFFFAOYSA-N 466.519 3.502 0 50 JHAA O=C(COC(=O)[C@H](Cc1ccccc1)N1C(=O)[C@H]2[C@H]3C=C[C@H]([C@H]2C1=O)[C@@H]1C[C@@H]31)c1ccc(Cl)cc1 239433176 XHRQGGIIPBOCPF-VRBHOOSESA-N 489.955 3.730 0 50 JHAA Cc1cc(OC(=O)c2cccc(N3C(=O)[C@H]4[C@H]5C=C[C@@H]([C@H]6C[C@H]65)[C@H]4C3=O)c2)cc2oc(=O)ccc12 245328255 UPRNVWIIHVNBRL-HQKDKDJQSA-N 467.477 3.878 0 50 JHAA biogenic CC[C@H](C)[C@@H](NC(=O)N1CCc2nc[nH]c2[C@H]1c1ccc(Br)cc1F)C(=O)OC 252517502 KGOQUXBMIMUHTA-LIXBPZJASA-N 467.339 3.556 0 50 JHAA CC[C@@H]1C(=O)NCCN1Cc1ccc2c(c1)CN(Cc1nc(-c3ccccc3)cs1)CCO2 299755855 DTIKDHPPSNJPEZ-HSZRJFAPSA-N 462.619 3.915 0 50 JHAA Cc1cccc(C(=O)OCCn2c3nc4ccccc4[nH]c-3c(S(=O)(=O)c3ccccc3)c2=N)c1 334158516 SNMIZNKBRLYHMG-UHFFFAOYSA-N 486.553 3.947 0 50 JHAA O=C1CCCN1CCCC(=O)N1CCC2(CC1)Cc1cccc(c1)Oc1cccc(c1)CCNC2=O 952856888 IGYBBRLEAZLHGR-UHFFFAOYSA-N 489.616 3.705 0 50 JHAA Cc1cc(C)n(CC(=O)N2CCCC(=O)N3CCCC[C@H]3CCc3cccc(c3)OCC2)n1 1857688809 UNEUVBGRYOTNOO-QHCPKHFHSA-N 452.599 3.515 0 50 JHAA Cc1ccc(S(=O)(=O)NCCC(=O)Oc2cc(O)c3c(=O)cc(-c4ccccc4)oc3c2)cc1 625832 UBTIKKDVXQPMRH-UHFFFAOYSA-N 479.510 3.748 0 50 JHAA CCOC(=O)c1c(-c2ccc(OC)c(OC)c2)csc1NC(=O)CN1C(=O)c2ccccc2C1=O 938589 KLHFJNRFRWCBHU-UHFFFAOYSA-N 494.525 3.844 0 50 JHAA COc1ccc(Cl)cc1NC(=O)COc1ccc(S(=O)(=O)NCCc2ccccc2)cc1 1146724 AUFGTYPVCTYMLI-UHFFFAOYSA-N 474.966 3.887 0 50 JHAA Cn1nc(C(F)(F)F)cc1C(=O)Nc1ccc(S(=O)(=O)NC23CC4CC(CC(C4)C2)C3)cc1 4173456 JJEVCXNQJMFFHO-UHFFFAOYSA-N 482.528 3.938 0 50 JHAA COc1ccc(-c2cc(C(F)(F)F)n3ncc(C(=O)NCc4ccccn4)c3n2)cc1OC 6426440 MDIFAURNGCOIFA-UHFFFAOYSA-N 457.412 3.757 0 50 JHAA CCCNC(=O)[C@H]1CC(=O)N(c2ccc(OCC(=O)Nc3ccc(Br)cc3C)cc2)C1 9233594 DCSXHKKXKMPORM-INIZCTEOSA-N 488.382 3.654 0 50 JHAA CN(C(=O)c1ccsc1)[C@H](Cc1ccccc1F)C1CCN(C(=O)c2cnsn2)CC1 11881620 WGLXNVWXLZGXTD-HXUWFJFHSA-N 458.584 3.974 0 50 JHAA O=C(NCCc1cccc(Cl)c1)C1CCN(c2cccc3c2C(=O)N(C2CC2)C3=O)CC1 12053104 OFSYJYSRVKAVEE-UHFFFAOYSA-N 451.954 3.674 0 50 JHAA Cc1ccc(C[C@]2(CCC(=O)N3CCCN(Cc4cccc(F)c4)CC3)CCC(=O)N2)cc1 12133979 LQUOWWIDSIJFJL-HHHXNRCGSA-N 451.586 3.840 0 50 JHAA CC[C@@]1(C2CCN(Cc3cccc4nccnc34)CC2)NC(=O)N(CCc2ccc(OC)cc2)C1=O 12278610 KWFCZQCHPFWGOW-NDEPHWFRSA-N 487.604 3.794 0 50 JHAA O=C(CCC(=O)N1CC(=O)N(C2CCCCC2)C[C@@H](OCc2cccnc2)C1)c1ccc(F)cc1 14539905 QUKANSLASQOHJI-DEOSSOPVSA-N 481.568 3.773 0 50 JHAA COc1ccccc1C(=O)N1CCc2c(c(C(=O)NCc3ccccn3)nn2CCc2ccccc2)C1 14740446 MQECXTRCXRFXBY-UHFFFAOYSA-N 495.583 3.658 0 50 JHAA COc1ccc(CN2C[C@@H](OCc3ccccc3F)CN(C(=O)c3ccsc3)CC2=O)cc1 14748303 ZYXAHHBFIRYMLT-JOCHJYFZSA-N 468.550 3.966 0 50 JHAA O=C1CN(Cc2cc3ccccc3s2)C[C@H](OCc2ccncc2)CN1CC1CCOCC1 14755867 RTYUVGVUSLFOIL-QHCPKHFHSA-N 465.619 3.953 0 50 JHAA COc1ccc(CN2CCC(n3nccc3NC(=O)[C@@H](OC)c3ccccc3)CC2)cc1O 15074697 NBLMHKWAEWIJMU-DEOSSOPVSA-N 450.539 3.761 0 50 JHAA O=C(CN1Cc2ccccc2O[C@@H](c2ccccc2)C1)N1CCCN(C(=O)c2ccco2)CC1 39371916 ABLDIUFKKBJLDL-RUZDIDTESA-N 459.546 3.590 0 50 JHAA O=C(Nc1ccc2c(c1)OCCCO2)[C@@H]1C[C@@H]2CCCC[C@@H]2N1S(=O)(=O)c1ccccc1 222039203 ZBFCFONVTXFTDK-YYWHXJBOSA-N 456.564 3.808 0 50 JHAA COc1ccc([C@@H](CC(=O)NCCc2c[nH]c3ccccc23)c2c(O)n3ccccc3nc2=O)cc1 1848443151 XNLBARXZEMSYIK-JOCHJYFZSA-N 482.540 3.771 0 50 JHAA CN([C@H](c1ccccc1)c1ccccc1Br)S(=O)(=O)c1cccc(-n2cnnn2)c1 1875306518 JABHGQQBMRCKCM-OAQYLSRUSA-N 484.379 3.835 0 50 JHAA CC(C)(C)OC(=O)N[C@H]1CCc2ncc(NC(=O)N[C@@H](CO)c3ccc(Cl)cc3)cc2C1 1875327176 SWLWGHGPVXIOCV-PXNSSMCTSA-N 460.962 3.972 0 50 JHAA CCOc1ccc(-c2cn(C[C@H](F)C3CCN(C(=O)c4cc(Br)n[nH]4)CC3)nn2)cc1 1875337672 CKUFASVWDWQZOG-KRWDZBQOSA-N 491.365 3.720 0 50 JHAA O=C(Nc1cccc(-c2nn[nH]n2)c1)C1CCN(CC[S@](=O)c2cc(Cl)ccc2Cl)CC1 1875341072 FJTMXWTZKYGTIJ-YTTGMZPUSA-N 493.420 3.632 0 50 JHAA Cc1cc(Br)cc(C)c1N1CCC[C@H](NC(=O)[C@H](Cc2ccccc2)n2cnnn2)C1 2325829973 XCHNYSPCVDRMIZ-SFTDATJTSA-N 483.414 3.621 0 50 JHAA Cc1ccc2[nH]c(C(=O)N3CC[C@H]([C@H]4CCCN4C(=O)c4cnc5n[nH]c(C)c5c4)C3)cc2c1 2332239513 BJTAVENOVFUAAR-GAJHUEQPSA-N 456.550 3.823 0 50 JHAA COc1ccc(NC(=O)CN(Cc2ccc(F)cc2)S(=O)(=O)c2ccccc2)c(OC)c1 642146 JWQLHCHQCYLOSR-UHFFFAOYSA-N 458.511 3.673 0 50 JHAA CCOC(=O)c1c(C)n(C)c2ccc(OC[C@@H](O)Cn3nc(C)c(Br)c3C)cc12 644361 XEQJRUTUGNXBIQ-HNNXBMFYSA-N 464.360 3.679 0 50 JHAA COC(=O)c1ccc(C)c(NC(=O)CN(c2ccccc2)S(=O)(=O)c2ccc(F)cc2)c1 1058888 ULEVVVXDDAFZPN-UHFFFAOYSA-N 456.495 3.755 0 50 JHAA CCOC(=O)c1ccc(NC(=O)COc2ccc(S(=O)(=O)N[C@@H](C)c3ccccc3)cc2)cc1 1131683 RJMVKBKLLSBYSL-SFHVURJKSA-N 482.558 3.920 0 50 JHAA COC(=O)c1sc(NC(=S)NC(=O)c2cc(I)ccc2Cl)nc1C 1182804 SPKMAIXSSVJDHY-UHFFFAOYSA-N 495.751 3.623 0 50 JHAA Cn1c(SCC(=O)n2cc(Br)cn2)nnc1-c1cc(Br)cs1 2790005 VKSNLJBIJDXUKB-UHFFFAOYSA-N 463.180 3.698 0 50 JHAA CS(=O)(=O)N1CCN(c2ccc(NC(=O)COc3ccc(C4CCCCC4)cc3)cc2)CC1 9851539 BBANOWHDGMAHFJ-UHFFFAOYSA-N 471.623 3.833 0 50 JHAA Cc1ncc2c(c1CNC(=O)c1ccc3c(c1)OCO3)CCN(C(=O)COc1ccccc1Cl)C2 11787722 NJOJESJSRIEMEA-UHFFFAOYSA-N 493.947 3.666 0 50 JHAA COc1cccc(OC)c1C(=O)NCc1nnc(SC[C@@H]2CCCO2)n1Cc1ccccc1 12041714 XSFPXWQECNVZDL-SFHVURJKSA-N 468.579 3.545 0 50 JHAA COC(=O)c1c(OC[C@@H]2CCCN(C)C2)cc(=O)n2c1CCN(Cc1cc3ccccc3s1)CC2 12155017 MROWTVBVHZURCZ-LJQANCHMSA-N 495.645 3.629 0 50 JHAA COC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OCc1ccccc1 19891982 MAQZEXAYKQZIDQ-GOTSBHOMSA-N 465.550 3.709 0 50 JHAA COc1cc(-c2nc(-c3cn(CC(=O)O)c4ncccc34)[nH]c2-c2oc(C)cc(=O)c2O)ccc1O 1857526473 IQLRLEZXQUSDBO-UHFFFAOYSA-N 488.456 3.526 0 50 JHAA CCO[C@@H](C(=O)N(C)[C@H]1CCN(C(=O)c2cnn(-c3ccccc3)c2Br)C1)C1CCC1 2325828056 XVJLCANWSUWBKH-AZUAARDMSA-N 489.414 3.513 0 50 JHAA COc1cc(C(=O)N[C@@H](C)C(=O)Nc2nnc(-c3cc(C)cc(C)c3)s2)cc(OC)c1OC 2325854640 NZDCGNRHCLSTGG-AWEZNQCLSA-N 470.551 3.605 0 50 JHAA O=C(NCCc1nc2ccc(F)cc2[nH]1)[C@H](NS(=O)(=O)c1ccc(Cl)cc1)c1ccccc1 2325876318 QWEKOOVGIKLISG-JOCHJYFZSA-N 486.956 3.734 0 50 JHAA CCOC(=O)c1sc(NC(=O)COc2ccc3c(C)cc(=O)oc3c2)c(C(=O)OCC)c1C 626395 MODGTCWPKGQREM-UHFFFAOYSA-N 473.503 3.842 0 50 JHAA biogenic COc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3cc(OC)c(OC)c(OC)c3)cc2)cc1 674309 XNIZDSQKVIULKS-UHFFFAOYSA-N 472.519 3.774 0 50 JHAA Cc1cc(C)c(S(=O)(=O)N(CC(=O)NCc2ccc3c(c2)OCO3)C2CCCCC2)c(C)c1 1114817 KYBWAFSZJKMDTR-UHFFFAOYSA-N 472.607 3.980 0 50 JHAA COc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(F)c(Cl)c3)CC2)cc1OC 2999063 IDBFJJLRMZVOLW-UHFFFAOYSA-N 456.923 3.536 0 50 JHAA CCCOc1ccc(CN(C(=O)c2nc(SCC)ncc2Cl)[C@@H]2CCS(=O)(=O)C2)cc1 8868987 RFHPADPTMXNEKE-MRXNPFEDSA-N 484.043 3.860 0 50 JHAA O=C(O)c1cc(N2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)ccc1N1CCOCC1 8925970 AUUMSPLIEMMDMQ-TXFWVUOCSA-N 480.520 3.618 0 50 JHAA COc1ccccc1CNC(=O)c1c(OC)cc(=O)n2c1CCN(CC1=CC[C@H]3C[C@@H]1C3(C)C)CC2 12131423 VBLGCRCPCPDPQK-VXKWHMMOSA-N 491.632 3.646 0 50 JHAA c1ccc(Cn2c(SCCN3CCOCC3)nnc2C2CCN(Cc3ccccn3)CC2)cc1 14883703 IIDNORZPIIMORW-UHFFFAOYSA-N 478.666 3.525 0 50 JHAA O=C(c1ccc(N2C(=O)[C@H]3CC=CC[C@@H]3C2=O)cc1)c1ccc(N2C(=O)[C@H]3CC=CC[C@H]3C2=O)cc1 17986955 XIXNZZFQOBPTIO-NEWJYFPISA-N 480.520 3.829 0 50 JHAA COc1cc(OC)c(OC)cc1CN1CCOc2ccc(CN3C[C@H](C)O[C@H](C)C3)cc2C1 20203180 ZLWUTVKHDLCUBG-KDURUIRLSA-N 456.583 3.716 0 50 JHAA Cc1nn(Cc2ccc(C(=O)N3CCN(Cc4ccccc4)CC3)o2)c(C)c1Br 20255848 AZNCJASKUFHQNM-UHFFFAOYSA-N 457.372 3.862 0 50 JHAA Cc1ccc([C@H]2Cn3cnc(C(=O)N4CCC(C(=O)NCc5ccccc5C)CC4)c3CO2)cc1 169774495 KOJLUFFFBGRYCF-RUZDIDTESA-N 472.589 3.940 0 50 JHAA CC(C)(C)OC(=O)N1CCN(c2ncc(NC(=O)NCC(C)(C)c3ccc(F)cc3)cn2)CC1 1875326502 JJVDBIWFBWWGIM-UHFFFAOYSA-N 472.565 3.772 0 50 JHAA COc1ccc([C@H](CC(N)=O)NC(=O)Nc2ccccc2N=S(C)(C)=O)cc1Br 2325822478 ZXKYYNSRKYYXHL-INIZCTEOSA-N 483.388 3.555 0 50 JHAA C[C@]12C(=O)N(c3ccc(C(=O)N4CCOCC4)cc3)C(=O)[C@@H]1C1c3ccccc3C2c2ccccc21 1116293 YLAKBHGGDMACQV-ZJNPCZJOSA-N 478.548 3.946 0 50 JHAA Nn1c(SCC(=O)Nc2ccc(I)cc2)nnc1-c1ccccc1Cl 1132547 BTQUUWZQSCFDQC-UHFFFAOYSA-N 485.738 3.648 0 50 JHAA COc1ccc(CNC(=O)CCc2ccc(S(=O)(=O)N[C@@H](C)c3ccccc3)cc2)cc1 2854696 NYUQAFDNMWXLBL-IBGZPJMESA-N 452.576 3.984 0 50 JHAA COc1ccc(CCNC(=O)c2cccc(C(=O)NCCc3ccc(OC)c(OC)c3)c2)cc1OC 8397871 HIHVMGOLEKJYCM-UHFFFAOYSA-N 492.572 3.666 0 50 JHAA CO[C@H]1[C@H](NC(=O)c2ccncc2)c2ccccc2C12CCN(C(=O)Cc1n[nH]c3ccccc13)CC2 12241235 RMKZMPSTKBUYMM-SXOMAYOGSA-N 495.583 3.561 0 50 JHAA CCNC(=O)c1cn(CCc2ccccc2)cc(C(=O)N2CCC(Cc3ccccc3)CC2)c1=O 12281383 LQMGFWMAVIOGRP-UHFFFAOYSA-N 471.601 3.936 0 50 JHAA O=C(NCc1nccs1)c1nn(Cc2ccccc2)c2c1CN(Cc1cccc(O)c1)CC2 14743980 SCODOIKPGZCGQC-UHFFFAOYSA-N 459.575 3.582 0 50 JHAA COCCCN1C(=O)N(Cc2ccccc2)C(=O)C12CCN(Cc1ccc(O)c(Cl)c1)CC2 14744414 GGKIQQQQIKYKJS-UHFFFAOYSA-N 471.985 3.881 0 50 JHAA COc1ccc(CN2C[C@@H](C(=O)N3CCCCC3)C[C@@H](C(=O)Nc3ccc(F)cc3)C2)cc1OC 14745139 PSKVWEUHJZZXNN-RTWAWAEBSA-N 483.584 3.932 0 50 JHAA CSc1ccc(C[C@@]2(CCC(=O)NCc3cnn(Cc4ccccc4)c3)CCC(=O)N2)cc1 14880946 KFWDTEXMZKEZMV-AREMUKBSSA-N 462.619 3.941 0 50 JHAA COC(=O)c1c(S(=O)(=O)Nc2cccc(F)c2)sc2c1CCN(C(=O)CCC(C)C)C2 14955918 MYYBDBMRPWDQMO-UHFFFAOYSA-N 468.572 3.796 0 50 JHAA Cc1cccc(CNC(=O)[C@@H]2CC23CCN(C(=O)Cc2c(C)nn(-c4ccccc4)c2C)CC3)n1 14978084 HTYQJARGWALSOR-VWLOTQADSA-N 471.605 3.680 0 50 JHAA c1ccc(N2CCN(Cc3ccc4c(c3)CN(Cc3cccc5c3OCO5)CCO4)CC2)nc1 20472636 WWYFQWNKARKEOH-UHFFFAOYSA-N 458.562 3.527 0 50 JHAA Cc1ccc([C@@H]2Cn3cnc(C(=O)N4CCC(C(=O)NCc5cc(F)ccc5F)CC4)c3CO2)cc1 169758945 VEBOBSLCHKEFHF-DEOSSOPVSA-N 494.542 3.910 0 50 JHAA O=C(OCc1ccccc1)[C@@H]1C[C@@H]2CCCC[C@H]2N1S(=O)(=O)c1ccc2c(c1)OCCO2 253370713 VBLGWRPHTCJJFD-TYPHKJRUSA-N 457.548 3.523 0 50 JHAA Cc1cc(N(C)Cc2ccc([S@](C)=O)cc2)ncc1S(=O)(=O)NCc1nc(C(C)(C)C)co1 1875350554 RRCDMSMMZQXOMV-YTTGMZPUSA-N 490.651 3.528 0 50 JHAA COCCN(Cc1cn(Cc2ccoc2C(=O)O)nn1)C(=O)c1sc(Cl)c(Cl)c1C 1875355532 MIBUNMBOLVYSJW-UHFFFAOYSA-N 473.338 3.583 0 50 JHAA Cc1ccc(C2=NO[C@@H](CNC(=O)c3ccccc3Cn3cc([C@@H](O)c4ccc(C)cc4)nn3)C2)cc1 2325852344 AKQKXKSWMCCVMK-YWEHKCAJSA-N 495.583 3.948 0 50 JHAA COc1cc(Br)cc2sc(NC(=O)[C@@H](C)NC(=O)c3n[nH]c4ccccc34)nc12 2325854349 YVJVXHYXXHWCAG-SECBINFHSA-N 474.340 3.701 0 50 JHAA COc1ccc(-n2c(SCC(=O)Nc3ccc4c(c3)OCO4)nc3ccccc3c2=O)cc1 1088228 ULWGOENHUPTLHK-UHFFFAOYSA-N 461.499 3.854 0 50 JHAA aggregator Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)COc3ccc(Cl)cc3Cl)cc2)n1 1228431 ZVPAZKNCWWQWCT-UHFFFAOYSA-N 467.334 3.910 0 50 JHAA COc1ccc(S(=O)(=O)NC[C@H](c2cccs2)S(=O)(=O)c2ccc(C)cc2)cc1F 8601941 RRNAVLFTEPEEHZ-HXUWFJFHSA-N 469.581 3.698 0 50 JHAA COCC(=O)Nc1cc(C(=O)NCCCc2ccccc2)c2c(c1)nc(-c1ccncc1)n2C 11789366 VQIFVCSCOQPHTQ-UHFFFAOYSA-N 457.534 3.583 0 50 JHAA COC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN(c2cccc3c2C(=O)N(C2CCCCCCC2)C3=O)C1 12037768 RBNMDFVPAUCOSC-XXBNENTESA-N 495.620 3.776 0 50 JHAA COC(=O)c1cc(CNC(=O)Cc2cccc(OC)c2)cc(NC(=O)c2ccc(F)cc2)c1 12054888 XSENJXBMDITKRC-UHFFFAOYSA-N 450.466 3.732 0 50 JHAA CN(C(=O)c1cccs1)[C@H](Cc1ccccc1F)C1CCN(C(=O)CN2CCCC2)CC1 12470714 OXBGTHYVKAXVRM-JOCHJYFZSA-N 457.615 3.905 0 50 JHAA O=C(c1nn(CCCc2ccccc2)c2c1CN(C1Cc3ccccc3C1)CC2)N1CCC(O)CC1 14533429 HGYBVMPSNQHANN-UHFFFAOYSA-N 484.644 3.638 0 50 JHAA COc1ccc(CN2C[C@H](OCc3cccnc3)CN(C(=O)CCCc3ccccc3)CC2=O)cc1 14747189 MWMORNCFFNKJBP-MHZLTWQESA-N 487.600 3.869 0 50 JHAA O=C1CN(Cc2nc(-c3ccccc3)cs2)C[C@@H](OCc2cccnc2)CN1CC1CCOCC1 14747958 XCZCTQDHQPIONN-XMMPIXPASA-N 492.645 3.861 0 50 JHAA COCCN1C(=O)N[C@](Cc2cccc(OC)c2)(C2CCN(Cc3ccc(C)c(C)c3)CC2)C1=O 14887913 PSCIWIBIPQXUJH-MUUNZHRXSA-N 479.621 3.704 0 50 JHAA COc1ccc(S(=O)(=O)N(CC(=O)N2CCCCCC2)c2ccc(Cl)cc2)cc1OC 16227514 HMDGLNFXQUONGF-UHFFFAOYSA-N 466.987 3.955 0 50 JHAA COCCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(C(C)C)cc3)c(=O)n2[C@@H]1c1cccs1 16730378 UBUIFOXQFUSECN-VOSMRYOYSA-N 482.627 3.610 0 50 JHAA O=C(COC(=O)C1CCC(N2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)CC1)c1ccc(Br)cc1 100888526 LKJVTYWUUIVUMR-SMFUMEQPSA-N 486.362 3.541 0 50 JHAA C[C@@H](c1nc(-c2cccc(C(F)(F)F)c2)no1)N1CCN(C(=O)[C@@H]2Cc3ccccc3O2)CC1 485310785 GIQVUMYXBNLBIK-YWZLYKJASA-N 472.467 3.964 0 50 JHAA C[C@](O)(C1CCN(c2nnc(-c3cccc(S(C)(=O)=O)c3)n2Cc2ccco2)CC1)C(F)(F)F 1288887862 OAWBDMWASHEBHI-NRFANRHFSA-N 498.527 3.520 0 50 JHAA O=C1[C@H]2Nc3nc(N4CCC(Cc5ccccc5)CC4)nc(O)c3[C@H]2C(=O)N1c1cccc(Cl)c1 1740818268 SNCMJYFRUOPDBH-CTNGQTDRSA-N 489.963 3.746 0 50 JHAA COc1ccc([C@@H](C)NC(=O)[C@H]2CCCN2C(=O)[C@@H]2CC(=O)N(c3cc(Cl)ccc3OC)C2)cc1 2325852850 WHXBPCYMWHZZFF-HGHGUNKESA-N 499.995 3.579 0 50 JHAA O=C1NC(=O)c2c(Br)c(Br)c(Br)c(Br)c21 625878 QRFTXHFUNIFHST-UHFFFAOYSA-N 462.717 3.620 0 50 JHAA CCOc1cccc(-c2nnc(SCC(=O)Nc3c(F)cc(F)cc3Br)n2N)c1 1049728 CTTJSPFHLZJCNF-UHFFFAOYSA-N 484.326 3.829 0 50 JHAA COC(=O)c1ccccc1NC(=O)CSc1nnc(-c2cc3cccc(OC)c3o2)n1C 1123682 MPQLXQMJVGKYPV-UHFFFAOYSA-N 452.492 3.754 0 50 JHAA Cc1cc(NC(=O)C[C@H]2C(=O)N(c3ccccc3)C(=S)N2CCc2ccc(F)cc2)no1 1443883 IWJTZDHDNYVXAT-IBGZPJMESA-N 452.511 3.696 0 50 JHAA COc1ccc(OCCCC(=O)Nc2ccc(S(=O)(=O)Nc3nc(C)cc(C)n3)cc2)cc1 1778319 HLHGLFCLAHVOJN-UHFFFAOYSA-N 470.551 3.701 0 50 JHAA COc1ccc([C@H]2Oc3nc(SC)nnc3-c3ccccc3N2C(C)=O)c(OC)c1OC 2874012 GZMXWPLNXBOPHV-OAQYLSRUSA-N 454.508 3.730 0 50 JHAA CC(=O)N[C@@H]1c2ccccc2C2(CCN(C(=O)c3cc(C(C)C)n[nH]3)CC2)[C@H]1OCc1ccncc1 11784991 IRYGJOJVBAXHFT-FTJBHMTQSA-N 487.604 3.878 0 50 JHAA COC(=O)c1cc(CNC(=O)c2ccc(F)cc2)cc(NS(=O)(=O)c2ccccc2Cl)c1 11785305 ITLGLMLYRIABGY-UHFFFAOYSA-N 476.913 3.997 0 50 JHAA Cc1oc(-c2ccccc2NC(=O)C2CCC2)nc1CNC(=O)c1nn(C)c(=O)c2ccccc12 11980601 ZYFYOMNQACSXRU-UHFFFAOYSA-N 471.517 3.566 0 50 JHAA COCc1c(C(=O)N2CCN(c3ccccc3F)CC2)c(=O)cc(C)n1CC1CCCCC1 12097324 OPHSPTITBURAMA-UHFFFAOYSA-N 455.574 3.985 0 50 JHAA CC1(C)C[C@@H](C(=O)NCc2nnc(SCc3ccncc3)n2-c2ccc(F)cc2)CCO1 12152430 XHMUPGABIBCXDH-KRWDZBQOSA-N 455.559 3.915 0 50 JHAA COc1ccc(C(=O)NCc2nc(-c3ccccc3NC(=O)[C@@H]3CCCO3)oc2C)cc1OC 12160171 FEKIXHFVIDXADS-NRFANRHFSA-N 465.506 3.715 0 50 JHAA CCn1nc(C)c(CN2CCC3(CC2)c2ccccc2[C@@H](NC(=O)CSC)[C@@H]3OC)c1C 12244918 TXKHNKLMTBIELS-RPWUZVMVSA-N 456.656 3.603 0 50 JHAA COc1cc(CN(C(=O)c2ccccn2)[C@H]2CCCCNC2=O)ccc1OCCc1scnc1C 19884205 JPUKILISYYOTCD-NRFANRHFSA-N 494.617 3.788 0 50 JHAA O=C(CCCc1ccccc1)Nc1cccc(N2CCC(NCCN3CCOCC3)CC2)c1 20109584 KLIZUXBKWKHLGP-UHFFFAOYSA-N 450.627 3.539 0 50 JHAA COc1ccc([C@@H]2Cn3cnc(C(=O)N4CCC(C(=O)Nc5ccc(F)c(F)c5)CC4)c3CO2)cc1 169758783 KWUDFFOTGZCTSA-QHCPKHFHSA-N 496.514 3.932 0 50 JHAA CCOC(=O)c1ccc(NC(=O)c2cccc(N3C(=O)[C@@H]4[C@H]5C=C[C@@H]([C@@H]6C[C@H]56)[C@H]4C3=O)c2)cc1 239235282 VSCLKHKOGHPCTC-BECHRVIWSA-N 456.498 3.673 0 50 JHAA Cc1ccc(C(=O)NCCNC(=O)[C@@H]2C[C@H]3CCCC[C@H]3N2C(=O)c2ccc(F)cc2)cc1F 248121673 SFJIIXGFYSQANQ-YSZBQJHXSA-N 469.532 3.593 0 50 JHAA O=C(CCCn1nnc2ccccc2c1=O)N[C@@H](Cc1ccccc1)c1nc2ccccc2[nH]1 252481910 CVDANMRAWRRIFZ-QHCPKHFHSA-N 452.518 3.548 0 50 JHAA CCCNC(=O)c1cccc(CNC(=O)[C@@H]2CCCN2C(=O)c2ccc3ccccc3c2O)c1 436616812 GOIAMIGAPHQCQW-QHCPKHFHSA-N 459.546 3.606 0 50 JHAA O=C1CC[C@H](c2noc(-c3cc(Br)cc4nc(O)[nH]c34)n2)CN1c1ccccc1 1875270665 GLHKZXNSSUEIKM-NSHDSACASA-N 454.284 3.992 0 50 JHAA C[C@@H](NC(=O)Nc1cccc(S(=O)(=O)N2CCCN(C)CC2)c1)c1ccc(Cl)c(F)c1 1875327331 VKOVYQXEJLITNP-OAHLLOKOSA-N 468.982 3.688 0 50 JHAA COc1ccc(NC(=O)CN(c2ccc(Oc3ccccc3)cc2)S(C)(=O)=O)cc1OC 833408 TZFIMMKRGPONSV-UHFFFAOYSA-N 456.520 3.901 0 50 JHAA Cc1ccc(NC(=O)Cn2nc(-c3ccc(C)c(S(=O)(=O)N(C)C)c3)c3ccccc3c2=O)cc1 891842 VYQPDFZPRPUEHZ-UHFFFAOYSA-N 490.585 3.569 0 50 JHAA COc1ccc(-c2cc(C(F)(F)F)nc(SCCC(=O)N3CCN4CCC[C@@H]4C3)n2)cc1 920543 HHTPQGFGDMSKOS-MRXNPFEDSA-N 466.529 3.960 0 50 JHAA COc1ccc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3ccc(Cl)cc3)cc2)c(OC)c1 1149360 QHOIPWAJRJVKPA-UHFFFAOYSA-N 482.967 3.959 0 50 JHAA COc1ccc(NC(=O)C2=C(C)NC(=S)N[C@@H]2c2cccc(Br)c2)c(OC)c1 1162430 LPECDKLYPLYPON-GOSISDBHSA-N 462.369 3.898 0 50 JHAA COC(=O)c1ccc(NC(=S)NC(=O)c2ccc(Cn3cc(Br)cn3)cc2)cc1 2776022 YKDTWTAOAUJLAP-UHFFFAOYSA-N 473.352 3.607 0 50 JHAA Cn1cc(CN2CCC3(CC2)C[C@@H]3C(=O)Nc2cccc(N3CCNC3=O)c2)c2ccccc21 11790469 XKTNOUWPGBLARU-HSZRJFAPSA-N 457.578 3.949 0 50 JHAA CCS(=O)(=O)Nc1ccccc1-c1nc(CNC(=O)c2cnn(-c3ccccc3OC)c2)c(C)o1 11912311 GHBXNTRPEVHZOP-UHFFFAOYSA-N 495.561 3.536 0 50 JHAA Cc1ccccc1C[C@@H](C1CCN(C(=O)CSc2ccncc2)CC1)N(C)C(=O)Cn1cccn1 12039398 AGJHESSUJYQBJF-VWLOTQADSA-N 491.661 3.687 0 50 JHAA CCC[C@]1(C2CCN(C(=O)CCCc3cccs3)CC2)NC(=O)N(C[C@H]2CCCO2)C1=O 12041043 TZWCELZKSQEBAE-NTKDMRAZSA-N 461.628 3.579 0 50 JHAA CC[C@H](C)C(=O)Nc1c(C(=O)OC)n(C[C@H]2CCCO2)c2ncc(NC3CCOCC3)cc12 14747531 QYYOBTSNJXDGGB-MAUKXSAKSA-N 458.559 3.577 0 50 JHAA COC(=O)c1c(NC(C)=O)c2cc(N[C@H](C)CCO)cnc2n1CCc1c[nH]c2ccccc12 14752181 ZKVKCJJPVBKTQI-OAHLLOKOSA-N 463.538 3.688 0 50 JHAA COc1ccc(/C=c2\sc3nc4ccccc4n3c2=O)cc1OS(=O)(=O)c1ccc(Cl)cc1 16214010 KLEUZACZBXYECK-BKUYFWCQSA-N 498.969 3.887 0 50 JHAA CCN(CC)C(=O)[C@H]1CCCN(Cc2ccc3c(c2)CN(Cc2ccc4c(c2)OCCO4)CCO3)C1 55281773 LUOGLAAMXIHFBW-DEOSSOPVSA-N 493.648 3.933 0 50 JHAA Cc1cc(O)c([C@@H](CC(=O)NCCc2c[nH]c3ccccc23)c2ccc3c(c2)OCO3)c(=O)o1 253471259 ONDCIXFMVLFESL-IBGZPJMESA-N 460.486 3.745 0 50 JHAA Cc1ccc(NC(=O)NCC[C@H]2CN(c3ncnc4n[nH]cc34)c3ccccc32)cc1N1CCNC1=O 1875287847 CICYMQJADMMLCS-KRWDZBQOSA-N 497.563 3.638 0 50 JHAA Cc1c(Cl)cncc1C(=O)N1CC2(CCC(NC(=O)c3cccc([S@@](C)=O)c3)CC2)C1 1875325788 DDJLDTIZAGPNAB-WJOKGBTCSA-N 459.999 3.596 0 50 JHAA CCC(=O)Nc1nc(C)c(S(=O)(=O)N(C)[C@H]2CCOc3ccc(Br)cc32)s1 1875354600 KHMMLXULOHAPIJ-ZDUSSCGKSA-N 474.402 3.707 0 50 JHAA CC[C@]1(C2CCN(C(=O)c3ccc4ncccc4c3)CC2)NC(=O)N(CCc2scnc2C)C1=O 11790463 OURYQZOEXXKIBB-AREMUKBSSA-N 491.617 3.795 0 50 JHAA O=C(C[C@@]1(c2ccccc2F)CC(=O)N(C2CCCC2)C1=O)N(CC1CCC1)C[C@H]1CCCO1 12159890 MAQVJHWMGOLYCM-ZBLYBZFDSA-N 470.585 3.963 0 50 JHAA 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COc1ccc(NC(=O)CN(c2ccc(Br)c(C)c2)S(C)(=O)=O)cc1Cl 1077630 RYVIOULJXDGFFL-UHFFFAOYSA-N 461.765 3.824 0 50 JHAA COC(=O)Cc1c(C)c2ccc(OCC(=O)Nc3cccc(Br)c3)c(C)c2oc1=O 1131808 MDXJFBYTULSWLE-UHFFFAOYSA-N 474.307 3.905 0 50 JHAA COc1ccc(N(CC(=O)Nc2ccc(F)cc2F)S(=O)(=O)c2ccccc2)c(OC)c1 1135241 ZBGQOIHCNSTVLR-UHFFFAOYSA-N 462.474 3.816 0 50 JHAA C[C@H]1CCc2c(sc(NC(=O)c3ccc(Cn4cc(Br)cn4)o3)c2C(N)=O)C1 2487610 GDNUVZBHSYAVRV-JTQLQIEISA-N 463.357 3.824 0 50 JHAA CS(=O)(=O)N(CC(=O)Nc1ccccc1C(=O)N1CCCC1)c1ccc(Cl)cc1Cl 2884099 IHNHGUFLIVJPFB-UHFFFAOYSA-N 470.378 3.634 0 50 JHAA CCCS(=O)(=O)c1nc(S(=O)(=O)c2ccc(C)cc2)c(NCc2ccc3c(c2)OCO3)s1 8684500 NKKMSMKXBJEYJR-UHFFFAOYSA-N 494.616 3.809 0 50 JHAA aggregator Cc1ccccc1[C@@]1(CC(=O)N(CC2CCC2)C[C@H]2CCCO2)CC(=O)N(Cc2cccnc2)C1=O 11912441 YUYNAZKVDRBUCH-FUFSCUOVSA-N 489.616 3.785 0 50 JHAA COc1ccc(C[C@@]2(CCC(=O)N3CCC[C@@H](C(=O)Cc4ccccc4)C3)CCC(=O)N2)cc1 12510529 WJCBXGCIDHCSSG-LXFBAYGMSA-N 462.590 3.717 0 50 JHAA 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JHAA CN(Cc1nc(O)c2ccccc2n1)C(=O)[C@@H]1CC(=O)N(c2ccc3c(c2)Cc2ccccc2-3)C1 919680233 HKKNVXCODCQKHB-LJQANCHMSA-N 464.525 3.918 0 50 JHAA Cc1ccccc1NC(=O)[C@H]1CCc2ccccc2N1C(=O)C1CCN(c2ncccn2)CC1 1875253155 BSHWVMBGXPHYTO-XMMPIXPASA-N 455.562 3.988 0 50 JHAA O=S(=O)(c1ccccc1C(F)(F)F)N1CCN(c2ccccc2OC[C@@H]2C[N@]2CC2CC2)CC1 1875385184 NXYKHTQVKROTSM-SLQAJWMNSA-N 495.567 3.689 0 50 JHAA CC[C@]1(CC(=O)Nc2ccccc2C(=O)N2CCC(C(N)=O)CC2)CC(=O)c2ccccc2C1 2325823768 DKMHACROWRYVRO-HHHXNRCGSA-N 461.562 3.578 0 50 JHAA CC(C(=O)Nc1ccc(N2CCN(S(C)(=O)=O)CC2)cc1)(c1ccccc1)c1ccccc1 1110545 ORAPIDQRTFZJKW-UHFFFAOYSA-N 463.603 3.713 0 50 JHAA O=C(c1ccc(N2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@@H]3C2=O)cc1)N1CCOCC1 1140129 VWBCBODZBIHRHX-HDLCADABSA-N 464.521 3.556 0 50 JHAA CCSc1nnc2c(n1)O[C@@H](c1ccc(OC(C)=O)c(OC(C)=O)c1)N(C(C)=O)c1ccccc1-2 1159906 VTJOEKBKVRTAOT-QHCPKHFHSA-N 494.529 3.945 0 50 JHAA CCSc1nnc(C(F)F)n1NC(=O)[C@@H](C)n1nc(C(F)(F)F)c(Br)c1C 2790921 IPMSXLFDZLEPFQ-ZCFIWIBFSA-N 477.257 3.945 0 50 JHAA 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467.516 3.798 0 50 JHAA COC(=O)[C@@H]1C[C@@H](NC(=O)c2cc(C)nc3ccccc23)CN1Cc1cc(C)c(OC)cc1C 14950867 IWJLVTSHTMYJBT-YKSBVNFPSA-N 461.562 3.715 0 50 JHAA COc1ccc(CN2CCN(c3cccc4c3C(=O)N(Cc3ccccc3F)C4=O)CC2)c(OC)c1 14999347 LGMBRSHOAHBNDI-UHFFFAOYSA-N 489.547 3.961 0 50 JHAA COc1cc(/C=C2\SC(=N)NC2=O)cc(Br)c1OC(=O)c1ccc(F)cc1 16247371 VJOAJEATXCVZOJ-ZSOIEALJSA-N 451.273 3.955 0 50 JHAA CCOC(=O)[C@@H]1C(=O)C[C@](C)(O)[C@H](C(=O)OCC)[C@@H]1c1cn(Cc2ccccc2)c2ccccc12 16319722 LTAHXIJYWLUUQV-BCCVMWATSA-N 477.557 3.856 0 50 JHAA COc1cc([C@H](CC(=O)Nc2cccc(F)c2)c2c(O)cc(C)oc2=O)c(OC)c2c1OCO2 253470796 FFJRZSAVPCNDHJ-HNNXBMFYSA-N 471.437 3.700 0 50 JHAA COc1ccccc1N1CCN(c2nc(CNC(=O)c3ccccc3)nc3ccccc23)CC1 299770720 MARJMHOLHLBBQB-UHFFFAOYSA-N 453.546 3.895 0 50 JHAA Cn1ncc2c(=O)n(CC(=O)N3N=C4/C(=C\c5ccccc5)CCC[C@@H]4[C@H]3c3ccccc3)cnc21 916625923 SYAMGKQRSCEXQB-BBIMTTGVSA-N 478.556 3.953 0 50 JHAA COc1cc(Cl)c(C)cc1NC(=O)CN(C)S(=O)(=O)c1ccc(Br)cc1 1066882 MMTISQZQMFSLDD-UHFFFAOYSA-N 461.765 3.679 0 50 JHAA CCOc1ccc(CCNC(=O)CSc2nnnn2-c2ccc(C)c(C)c2)cc1OCC 1071999 IGYBGCJDIZNVPY-UHFFFAOYSA-N 455.584 3.528 0 50 JHAA COc1ccc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3ccc(OC)c(C)c3)cc2)cc1 1118347 JEQQTFYRCJQNKY-UHFFFAOYSA-N 462.549 3.614 0 50 JHAA Cc1ccc(OCC(=O)Nc2ccc(S(=O)(=O)NC(C)(C)C)cc2)c(Br)c1 1120030 ANXFLDKWTXPHOX-UHFFFAOYSA-N 455.374 3.852 0 50 JHAA Cc1cccc(NC(=O)Cn2c(=O)n(Cc3ccc4c(c3)OCO4)c(=O)c3oc4ccccc4c32)c1C 8589151 GOLBHIZBEPEOJJ-UHFFFAOYSA-N 497.507 3.942 0 50 JHAA COCC(=O)Nc1cc(C(=O)NCc2cc(-c3ccccc3)on2)c2c(c1)nc(-c1ccncc1)n2C 11784797 HVNALTPQHXVQMI-UHFFFAOYSA-N 496.527 3.805 0 50 JHAA COc1ccc(F)c(C[C@@]2(CCC(=O)N3CCC([C@@H](O)c4ccccc4)CC3)CCC(=O)N2)c1 11971793 CVFWMDAUTLWNPU-SVBPBHIXSA-N 468.569 3.778 0 50 JHAA Cc1ccc(CN2CCC([C@@]3(c4ccccn4)NC(=O)N(C[C@@H]4CCCO4)C3=O)CC2)c(C)c1 12025100 MUEMHGRYDQTYMZ-HOFKKMOUSA-N 462.594 3.537 0 50 JHAA COc1ccc([C@]2(CC(=O)N3CCC(c4nc5ccccc5o4)CC3)CC(=O)N(C3CC3)C2=O)cc1 12325713 YIODPGSSUDOXNW-NDEPHWFRSA-N 487.556 3.792 0 50 JHAA CC(=O)N1CCN(c2ccc(NC(=O)COc3ccc(Br)cc3)cc2Cl)CC1 12379431 KRMJQOAOEYHHJL-UHFFFAOYSA-N 466.763 3.789 0 50 JHAA Cc1ccc(C(=O)N2CCc3c(c(C(=O)N4CCC(O)CC4)nn3CCCc3ccccc3)C2)s1 14745778 GGXKPLGYYLQUSQ-UHFFFAOYSA-N 492.645 3.681 0 50 JHAA COCC(=O)N(CCc1ccc(F)cc1)Cc1cc2cccc(C)c2nc1N1CCC[C@H](O)C1 14996247 MXSFNDGKNHALQL-DEOSSOPVSA-N 465.569 3.861 0 50 JHAA COC(=O)C1=C(C)N=c2s/c(=C/c3ccc(C(C)(C)C)cc3)c(=O)n2[C@@H]1c1ccc(OC)cc1 16700509 XFUGAMGKJZUJSL-JDCXBEBJSA-N 476.598 3.714 0 50 JHAA Cc1ccc(C)c(C(=O)COC(=O)c2cccc(N3C(=O)[C@H]4[C@H]5C=C[C@H]([C@H]4C3=O)[C@@H]3C[C@@H]53)c2)c1 239174567 QFZLMPBGQWLBQJ-VUYFIVHNSA-N 455.510 3.901 0 50 JHAA Cc1ccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@@H]5CCCC[C@H]5C4=O)c(C)c3)CC2=O)cc1 239331325 KMIKMJPDBDCKFY-STZQEDGTSA-N 460.530 3.942 0 50 JHAA O=C(CCCCCNC(=O)c1cnccn1)N[C@H](Cc1ccccc1)c1nc2ccccc2[nH]1 252501873 UJWGRDPNNZJTGL-JOCHJYFZSA-N 456.550 3.743 0 50 JHAA COc1ccc(-c2csc(NC(=O)[C@H](C)N3CCC[C@@H](c4n[nH]cc4NC(C)=O)C3)n2)cc1 1875327081 YVZGLPXADLQUQT-WMLDXEAASA-N 468.583 3.707 0 50 JHAA O=C(CN1C(=O)c2cccc3cccc1c23)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 1131942 CWSLSXKXNPVYDH-UHFFFAOYSA-N 464.528 3.696 0 50 JHAA COc1ccc2c(c1)c(CC(=O)N1CCC(C(N)=O)CC1)c(C)n2C(=O)c1ccc(Cl)cc1 1437212 NTLRCNXSLPGYFX-UHFFFAOYSA-N 467.953 3.567 0 50 JHAA CCOc1ccc(-n2c(SCC(=O)Nc3ccc(C(N)=O)cc3)nnc2-c2cccnc2)cc1 1833977 OVQSKZUTSYEANN-UHFFFAOYSA-N 474.546 3.558 0 50 JHAA O=C([C@@H]1CC12CCN(Cc1cccn1-c1ccccn1)CC2)N1CCN(Cc2ccccc2)CC1 11783687 DHLVGNBJBFLKNF-SANMLTNESA-N 469.633 3.819 0 50 JHAA Cc1oc(-c2ccccc2NS(=O)(=O)c2cccc(F)c2)nc1CNC(=O)[C@H]1CCCCN1C 11785324 OCDFXDDACJBYJQ-JOCHJYFZSA-N 486.569 3.690 0 50 JHAA COCCN1C(=O)N[C@@](Cc2ccccc2Cl)(C2CCN(C(=O)Cc3ccccc3C)CC2)C1=O 11910563 AHQDOIWQYFNJFQ-MHZLTWQESA-N 498.023 3.609 0 50 JHAA CO[C@H]1[C@H](NC(=O)CSC)c2ccccc2C12CCN(Cc1ccc3c(c1)OCCO3)CC2 11997949 IZKGJLPKVAUXTC-RPBOFIJWSA-N 468.619 3.541 0 50 JHAA COc1cccc(CNc2ncnc3sc(C(=O)NCCc4cccnc4)c(C)c23)c1OC 12154811 XTPQDVUNRBRPPA-UHFFFAOYSA-N 463.563 3.997 0 50 JHAA COc1cc(CO[C@@H]2CN(Cc3cccn3-c3ccccn3)CC(=O)N(C(C)C)C2)cc(OC)c1 14540433 PQICSIFDHGNYRO-RUZDIDTESA-N 478.593 3.528 0 50 JHAA COCCN1C(=O)N[C@](Cc2ccccc2Cl)(C2CCN(C(=O)c3cc(C)cc(C)c3)CC2)C1=O 14887187 HZYVHQDWLKWJJP-HHHXNRCGSA-N 498.023 3.989 0 50 JHAA Cc1ccccc1-c1cccc(CN2C[C@H](n3cnnn3)C[C@H]2C(=O)NCCc2ccccc2)c1 14991312 KECZHTVDIYXAPI-VPUSJEBWSA-N 466.589 3.823 0 50 JHAA CNC(=O)c1cn(CCCc2ccccc2)cc(C(=O)NCc2ccc(C(F)(F)F)cc2)c1=O 14995775 LZPGKVRNFGWMEA-UHFFFAOYSA-N 471.479 3.790 0 50 JHAA Cc1c(C(=O)NC23CC4CC(CC(C4)C2)C3)sc2ncnc(NC[C@@H]3CCS(=O)(=O)C3)c12 15067786 WBXIWRZJDBLXSZ-NSDYXAQKSA-N 474.652 3.545 0 50 JHAA COC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OCc1ccccc1 19892032 DKLQIJKHIGPFSU-IZZNHLLZSA-N 499.567 3.906 0 50 JHAA O=S(=O)(Nc1nc2ccccc2nc1N1CCN(c2ccccn2)CC1)c1ccc(Cl)cc1 38198782 NMYZWOBMMAIJOS-UHFFFAOYSA-N 480.981 3.806 0 50 JHAA aggregator CCOC(=O)c1c(C(F)(F)F)nn(-c2ccc(S(N)(=O)=O)cc2)c1-c1ccc(C)cc1 40450106 RLICSYQVVQYYHL-UHFFFAOYSA-N 453.442 3.691 0 50 JHAA COc1ccc(N2C(=O)[C@H]3[C@@H](c4ccc(NC(C)=O)cc4)N(c4ccccc4)O[C@H]3C2=O)cc1 230035499 DSHAQGUAJNATGI-RBZQAINGSA-N 457.486 3.705 0 50 JHAA O=C(Nc1ccc(Br)cc1)C1CCC(N2C(=O)[C@H]3[C@H]4C=C[C@@H]([C@H]5C[C@H]54)[C@H]3C2=O)CC1 239231187 VBUGPBVEQPTLFX-XGECVWACSA-N 469.379 4.000 0 50 JHAA C[C@H](c1ccccc1)[C@H](NC(=O)c1cc2ccccc2n1Cc1cn(CCCF)nn1)C(=O)O 1875353614 AAZGKTABBCIYFF-HXOBKFHXSA-N 463.513 3.627 0 50 JHAA Cn1cc(C(=O)O)c(-c2ccc(NS(=O)(=O)/C=C/c3ccc(Br)cc3)cc2)n1 1875363350 VZRRKIFRPYSUCX-ZHACJKMWSA-N 462.325 3.960 0 50 JHAA CCOC(=O)c1oc2cc(OS(C)(=O)=O)ccc2c(=O)c1-c1ccc(Br)cc1 1771903 ZOXKGZIWZNXHQX-UHFFFAOYSA-N 467.293 3.738 0 50 JHAA biogenic CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(C)cc3)c(=O)n2[C@@H]1c1ccc(Cl)cc1 2262070 RIDQZAVLPVLPQE-CNSVBDKNSA-N 452.963 3.760 0 50 JHAA COc1ccccc1CCn1cnc2sc3c(c2c1=O)CC[C@@H](NCC(C)(C)CN(C)C)C3 12282941 ZBALKLYQOHQHJC-LJQANCHMSA-N 468.667 3.744 0 50 JHAA Cc1noc(C)c1CC(=O)N1CCC[C@H](COc2cccc(CN(C)Cc3cnn(C)c3)c2)C1 14966392 ACCCTRSSLYKKJJ-QFIPXVFZSA-N 465.598 3.517 0 50 JHAA COc1ccc(/C=C/C(=O)NC[C@@H]2Cc3cc(-c4cncnc4)cc(Cl)c3O2)cc1OC 14981281 AFKPTISLUYWVLJ-OQBYNLHGSA-N 451.910 3.947 0 50 JHAA Cc1c(C(=O)N2CCN(C(=O)c3ccco3)CC2)sc2ncnc(NCCc3ccccc3)c12 15068073 WFIVCVGMFLFRPQ-UHFFFAOYSA-N 475.574 3.846 0 50 JHAA CS(=O)(=O)N(CC(=O)Nc1ccccc1C(=O)NC1CCCCC1)c1ccccc1Cl 16225184 RCVIWUINDCUTSL-UHFFFAOYSA-N 463.987 3.807 0 50 JHAA O=C(Cn1nc(-c2cccs2)ccc1=O)NC[C@H](CN1Cc2ccccc2C1=O)c1ccccc1 1775971964 PIGMXIYKKYCSRQ-OAQYLSRUSA-N 484.581 3.528 0 50 JHAA Cc1nn(-c2ccccc2)c(C)c1CN1CCCNC(=O)CC[C@@H](c2ccccc2)CCNC(=O)C1 1875242029 JTCODCIBTRDMMJ-RUZDIDTESA-N 487.648 3.881 0 50 JHAA Cc1cc(C)c(S(=O)(=O)NCCc2nc(-c3cc4c(nc3O)CCCCC4)no2)c(C)c1 1875345968 OHOXGAJVSFQWQE-UHFFFAOYSA-N 456.568 3.552 0 50 JHAA Cc1cncc(C(=O)NC[C@@H]2CC3(CCOCC3)CN2C(=O)c2cnc3ccccc3c2C)c1 1875360360 GKFYYIHIFYPUAP-NRFANRHFSA-N 458.562 3.688 0 50 JHAA COc1c(Br)ccc(F)c1CN[C@@H](Cc1ccc(N=S(C)(C)=O)cc1)C(=O)O 2325877150 KLQBPAUVOPMHOI-KRWDZBQOSA-N 473.364 3.741 0 50 JHAA CCN(CC)S(=O)(=O)c1ccc(NC(=O)COc2ccc(C)cc2Br)cc1 673720 HYCYAFNZBDJUCD-UHFFFAOYSA-N 455.374 3.806 0 50 JHAA COC(=O)Nc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3cccc(C(F)(F)F)c3)C2)cc1 953284 JDRKLQPCJVATJP-CQSZACIVSA-N 485.484 3.923 0 50 JHAA CCn1ncc(/C=c2/sc3n(c2=O)[C@@H](c2ccccc2)C(C(=O)Nc2ccccc2C)=C(C)N=3)c1C 2797189 FCDOTEYNRFMNGN-XXMKCSCWSA-N 497.624 3.707 0 50 JHAA CCn1cc(Br)c(CN(C)C(=O)c2ccnn2COc2ccc(Cl)cc2)n1 2800219 CTDLSGMREOSQJJ-UHFFFAOYSA-N 452.740 3.824 0 50 JHAA CCN(CC)CCOC(=O)c1ccc(NC(=O)[C@H](C)NC(=O)C23CC4CC(CC(C4)C2)C3)cc1 8683620 AGNSEYUEAPLBDT-MBBDBFLNSA-N 469.626 3.845 0 50 JHAA CCN(C[C@H]1CCCO1)C(=O)c1cc(NS(=O)(=O)CC)cc2nc(-c3ccccc3)n(C)c12 11912275 RAOPWKHZDNQTPG-LJQANCHMSA-N 470.595 3.643 0 50 JHAA COc1ccc(C2(C(=O)N3CCc4c(cnc(C)c4CNC(=O)C4CCOCC4)C3)CCCC2)cc1 11912488 HOGNZHXHVMBCEL-UHFFFAOYSA-N 491.632 3.838 0 50 JHAA O=C(C[C@]1(c2ccccc2F)CC(=O)N(C2CCCCC2)C1=O)N(CC1CC1)C[C@@H]1CCCO1 12053297 MPDLCLXRSFNMRK-KDYSTLNUSA-N 470.585 3.963 0 50 JHAA O=C(c1ccc(-c2ccco2)cc1)N1CCC2(CC1)C[C@@H]2C(=O)N1CCN(c2ccccn2)CC1 12208140 JRRHASXKBKTPKZ-HSZRJFAPSA-N 470.573 3.933 0 50 JHAA CN(Cc1cscn1)C(=O)c1nn(Cc2ccccc2)c2c1CN(C(=O)C(C)(C)C)CC2 14534759 NPTSWEGPNXAGCM-UHFFFAOYSA-N 451.596 3.591 0 50 JHAA O=C1c2cccc(N3CCN(Cc4ccc(OC(F)(F)F)cc4)CC3)c2C(=O)N1C[C@H]1CCCO1 14994539 OYORFUNJZGADMR-LJQANCHMSA-N 489.494 3.682 0 50 JHAA Cc1nonc1CN(C)Cc1c(C(=O)N2CCc3ccccc3C2)nc2ccc(Cl)cn12 19338479 CEWYSCFQIJLXBK-UHFFFAOYSA-N 450.930 3.510 0 50 JHAA O=C(COc1ccccc1)NCc1nnc2n1CCN(Cc1ccc(-c3ccccc3)cc1)CC2 19745538 STPHREFLCWPYOT-UHFFFAOYSA-N 467.573 3.699 0 50 JHAA Cc1ccc([C@@H]2NC(=O)N(CC(=O)Nc3ccc(Br)c(C)c3)C3=C2C(=O)OC3)cc1 169757993 VSDVFTGIIDOTGZ-FQEVSTJZSA-N 470.323 3.582 0 50 JHAA CCOC(=O)C1=C(C)[C@@]2(Br)[C@@H]3C(=O)N(c4ccccc4OC)C(=O)[C@@H]3[C@@]1(C)[C@@H]1C(=O)N(c3ccccc3OC)C(=O)[C@H]12 240203838 JTXRIJYOPLUMOK-VEZWCMMZSA-N 637.483 3.662 0 50 JHAA COc1cc([C@@H]2[C@H]3C(=O)N(Cc4ccccc4)C(=O)[C@H]3ON2C)ccc1OCc1ccc(F)cc1 248063554 QQXRUXUGJQGXJZ-SDHSZQHLSA-N 476.504 3.885 0 50 JHAA COc1ccc(NC(=O)C[C@@H](c2cc(OC)c3c(c2)OCO3)c2c(O)cc(C)oc2=O)cc1 253470785 DNWNXSNNDCBSIT-KRWDZBQOSA-N 453.447 3.560 0 50 JHAA CC(=O)c1ccc(C(=O)Nc2cnn(CC(=O)NCc3scnc3-c3ccccc3)c2)s1 299771644 UZVJDNJXGLDIDY-UHFFFAOYSA-N 465.560 3.839 0 50 JHAA CCOc1ccc(-c2nn(-c3ccccc3)cc2[C@@H]2C[C@@H]2C(=O)NCCN2CCOCC2)cc1F 1775965217 MZRFLHGHJDLHFV-YADHBBJMSA-N 478.568 3.629 0 50 JHAA Cc1cc(F)ccc1N1CCC[C@H](NC(=O)N[C@@H]2CCCN(c3ccc(F)cc3C)C2=O)C1=O 2325816572 BAAQSGLWNQNFPG-BGYRXZFFSA-N 470.520 3.572 0 50 JHAA O=C(c1cnn2c1N[C@@H](c1ccc(Br)cc1)C[C@H]2C(F)(F)F)N1CCOCC1 714870 ZNCOIWUQWPBCLS-CABCVRRESA-N 459.266 3.778 0 50 JHAA CC(=O)Nc1ccc(NC(=O)CN(c2cc(C(F)(F)F)ccc2Cl)S(C)(=O)=O)cc1 1118395 DOPQHTNIFBAOHM-UHFFFAOYSA-N 463.865 3.722 0 50 JHAA CC(=O)Oc1cccc(C(=O)Nc2cc(NC(=O)c3cccc(OC(C)=O)c3)cc(C(=O)O)c2)c1 1217010 VHIYFFBXFISFDS-UHFFFAOYSA-N 476.441 3.740 0 50 JHAA O=C(NC[C@@H](NC(=O)OCc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 2584025 MVKNXKRRMCSKJJ-HSZRJFAPSA-N 460.486 3.905 0 50 JHAA biogenic CN(C)C(=O)N[C@H](NC(=S)Nc1ccc(I)cc1)C(Cl)(Cl)Cl 3130750 CLPDTIRIJVVVKH-VIFPVBQESA-N 495.601 3.545 0 50 JHAA COc1ccc(C[C@@]2(CCC(=O)N[C@@H](CCn3ccnc3)c3ccccc3)CCC(=O)N2)c(F)c1 11789493 PLJWAWNAJPGXGQ-RPLLCQBOSA-N 478.568 3.950 0 50 JHAA COc1cccc(CN2C(=O)N(CCC(C)C)C3(CCN(Cc4nc(C)c[nH]4)CC3)C2=O)c1 14534945 QEWQAGCQOCHDKA-UHFFFAOYSA-N 453.587 3.572 0 50 JHAA COc1ccc(CN2C[C@@H](OCc3cccnc3)CN(C(=O)CCCc3ccccc3)CC2=O)cc1 14747188 MWMORNCFFNKJBP-HHHXNRCGSA-N 487.600 3.869 0 50 JHAA COc1ccc(C[C@]2(CCC(=O)N[C@@H](C)Cn3ccc4ccccc43)CCC(=O)N2)c(F)c1 14883859 OZRPKPSMXIYYBK-QYBDOPJKSA-N 451.542 3.965 0 50 JHAA COc1ccc(/C=c2/sc3n(c2=O)[C@H](c2cccs2)C(C(=O)OCC(C)C)=C(C)N=3)cc1OC 16700419 MGQWKZWPFDJWPL-FNUHDPNESA-N 498.626 3.513 0 50 JHAA COc1cc(OC)cc([C@@H]2CC(c3ccc(OC)c(OC)c3)=NN2C(=O)CCCC(=O)O)c1 225498212 ZVBSVSLXWKWXMX-FQEVSTJZSA-N 456.495 3.654 0 50 JHAA C[C@@H]1CCc2c(sc(NC(=O)[C@@H]3CC=CC[C@H]3C(=O)O)c2C(=O)NCc2cccnc2)C1 239105300 IEVMCWZJCFFHPB-DJIMGWMZSA-N 453.564 3.803 0 50 JHAA Cc1c(C(=O)N2CCC[C@@H](NC(=O)COc3ccnc(C(F)(F)F)c3)C2)cnn1C1CCCC1 2325828374 FQDYLRNSVIBQAN-MRXNPFEDSA-N 479.503 3.520 0 50 JHAA CCOC(=O)c1sc(NC(=O)c2ccccc2I)c(C(=O)OC)c1C 651270 GBVDRBPIIDJYKF-UHFFFAOYSA-N 473.288 3.877 0 50 JHAA O=C(COc1ccc(Br)cc1)Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1 958051 RBVMKAPUBIVTQC-UHFFFAOYSA-N 462.325 3.662 0 50 JHAA COc1ccc([C@@H]2C(C(=O)Nc3cc(OC)c(Cl)cc3OC)=C(C)Nc3ncnn32)c(OC)c1 1064059 QGPJJEPPPUVIRD-OAQYLSRUSA-N 485.928 3.894 0 50 JHAA COc1ccc(S(=O)(=O)N(CC(=O)NCc2ccccc2OC)c2ccc(Cl)cc2)cc1 1144421 PFKXJBAKWAXOBU-UHFFFAOYSA-N 474.966 3.869 0 50 JHAA CCn1ncc(Br)c1CN(C)C(=O)c1ccnn1COc1ccc(Cl)cc1 2798536 FENNZPSSPYGDJN-UHFFFAOYSA-N 452.740 3.824 0 50 JHAA CCn1c(SCC(=O)Nc2cccc(OC)c2)nnc1[C@@H](C)NC(=O)c1ccccc1C 2843655 XOIGLHSQNOENBP-MRXNPFEDSA-N 453.568 3.837 0 50 JHAA COc1ccc2c(C)nc(N3CCC[C@@H](C(=O)NCCc4ccc(OC)c(OC)c4)C3)nc2c1 11813577 RLGPENAPXRMLBK-LJQANCHMSA-N 464.566 3.539 0 50 JHAA CCC[C@@]1(C2CCN(C(=O)c3cc(F)c(F)cc3F)CC2)NC(=O)N(CC[C@@H]2CCCN2C)C1=O 12041486 LTDDUCJEAWAUGF-GKVSMKOHSA-N 494.558 3.531 0 50 JHAA COc1ccc(C(=O)NC[C@H]2Cc3cc(F)cc(-c4nc(C)cnc4C)c3O2)c(OC)c1OC 12080270 LTPDBHFRMNGFDZ-QGZVFWFLSA-N 467.497 3.659 0 50 JHAA COc1cccc(CCN2C(=O)c3cccc(N4CCC(C(=O)N5CCCCC5)CC4)c3C2=O)c1 12152915 YLMZJYXYDHVRAX-UHFFFAOYSA-N 475.589 3.763 0 50 JHAA COc1cc(CNC(=O)c2cn(C3CCCC3)cc(C(=O)N3CCCCC3)c2=O)cc(OC)c1 12190206 GPYVIMOLBAOMTH-UHFFFAOYSA-N 467.566 3.537 0 50 JHAA COc1ccc(CN2C[C@H](OCc3ccccc3F)CN(C(=O)CCc3ccccn3)CC2=O)cc1 14534893 FYZWGPPBYUETSY-VWLOTQADSA-N 491.563 3.618 0 50 JHAA Cn1nc(C(=O)N2CCc3ccccc3C2)c2c1CC[C@@H](NCc1nc3ccccc3s1)C2 14747152 YGRGQDJXXFMZLA-LJQANCHMSA-N 457.603 3.875 0 50 JHAA Cc1ccc2c(c1)[C@@H]1CN(C)CC[C@H]1N2C(=O)CSc1nnnn1-c1ccc(Cl)cc1 15240660 GJNBAISSZRNGTM-AZUAARDMSA-N 454.987 3.551 0 50 JHAA CCc1ccc2oc(=O)cc(CN3CCN(CC(=O)Nc4cc(Cl)ccc4OC)CC3)c2c1 20213125 HUMDKYIDVTUZSA-UHFFFAOYSA-N 469.969 3.774 0 50 JHAA COc1ccccc1CNC(=O)c1c(OC)cc(=O)n2c1CCN(Cc1ccc(SC)cc1)CC2 20453336 ZUZRCAJBDKBIHH-UHFFFAOYSA-N 493.629 3.576 0 50 JHAA CCn1cc(-c2cc(C(=O)N3CCN(Cc4cn(CC)nc4C)CC3)c3ccccc3n2)cn1 20614047 JWVICXZJOQMLNB-UHFFFAOYSA-N 457.582 3.601 0 50 JHAA Cn1cc(CN[C@@H]2CCc3c(sc4ncn(Cc5cccc(C(F)(F)F)c5)c(=O)c34)C2)cn1 23130671 PUAFXKXPGAHCIJ-QGZVFWFLSA-N 473.524 3.906 0 50 JHAA O=C(Cc1cccc(F)c1)N1CCOc2ccc(CN3CCN(Cc4ccccn4)CC3)cc2C1 23159118 PCOTVFUFOIEMDO-UHFFFAOYSA-N 474.580 3.502 0 50 JHAA Cn1c(=O)c2c(nc(CN(Cc3ccccc3)Cc3ccccc3)n2CCc2ccccc2)n(C)c1=O 57010986 RWEBYOQSXRXXQF-UHFFFAOYSA-N 493.611 3.879 0 50 JHAA Cc1cc(NC(=O)CN2C(=O)N[C@H](c3ccccc3Cl)C3=C2COC3=O)ccc1Br 169764771 DPKOQBRNBUZAIE-LJQANCHMSA-N 490.741 3.927 0 50 JHAA CCN1C(=O)[C@]2(c3ccccc31)[C@@H]1C(=O)N(c3cc(Cl)ccc3Cl)C(=O)[C@H]1[C@@H]1CCCN12 249691155 LFDIDPHFTVIRKW-CDSYHYPYSA-N 470.356 3.839 0 50 JHAA COc1ccc2cnn(CC(=O)N[C@@H](c3nc4ccccc4n3C(C)C)C(C)C)c(=O)c2c1OC 252488689 IXAAOXQWGOUVBQ-HSZRJFAPSA-N 477.565 3.858 0 50 JHAA COc1ccc2c(ccn2CCNC(=O)CCN2C(=O)c3ccccc3N3C(=O)c4ccccc4[C@@H]23)c1 253412339 QRABTHDIAICBKN-MHZLTWQESA-N 494.551 3.971 0 50 JHAA biogenic Cn1c(O)nc2ncc(-c3cccc(C(=O)N4CCC[C@H](c5nnc6n5CCCCC6)C4)c3)cc21 475227117 BCCAPCFLOLVIGT-IBGZPJMESA-N 471.565 3.679 0 50 JHAA CCN(CC)S(=O)(=O)c1cccc(S(=O)(=O)N[C@@H](c2ccc(F)cc2F)C(C)C)c1 1875355836 BUGXLKFDWDVHKC-HXUWFJFHSA-N 460.568 3.671 0 50 JHAA Cn1c(=O)n(Cc2ccccc2)c(=O)c2c1nc(SC(=O)c1ccccc1)n2Cc1ccccc1 625515 OZZOQFMVXWDFTA-UHFFFAOYSA-N 482.565 3.926 0 50 JHAA Cn1c(=O)c2c(nc3n(-c4cccc(C(F)(F)F)c4)c(-c4ccc(F)cc4)cn23)n(C)c1=O 720093 CFHASAAWLXSEHY-UHFFFAOYSA-N 457.387 3.501 0 50 JHAA COc1ccc(NC(=O)CN(c2ccc(Cl)c(C(F)(F)F)c2)S(C)(=O)=O)cc1OC 817177 SMSCJEUBNOACQH-UHFFFAOYSA-N 466.865 3.781 0 50 JHAA COC(=O)c1ccc(C)c(NC(=O)CN(c2cccc(OC)c2)S(=O)(=O)c2ccc(C)cc2)c1 1150132 XYCLDUQRRQVIMW-UHFFFAOYSA-N 482.558 3.933 0 50 JHAA O=C(N[C@@H](Cc1ccc(CP(=O)(O)O)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 2560016 OBRYXGOVBZKHLL-QHCPKHFHSA-N 481.441 3.899 0 50 JHAA COCCN1C(=O)N[C@](Cc2ccccc2Cl)(C2CCN(C(=O)CC3CCCC3)CC2)C1=O 12127894 JAXMPRMFXVXDDB-RUZDIDTESA-N 476.017 3.638 0 50 JHAA C[C@H](CNC(=O)c1cn(C)c2ccccc2c1=O)Oc1cccc(CN(C)Cc2ccoc2)c1 12330968 YHZWJXJZYYLRGC-LJQANCHMSA-N 459.546 3.961 0 50 JHAA O=C([C@@H]1CC=CCC1)N1CCC([C@]2(Cc3ccc(F)cc3)NC(=O)N(CC3CC3)C2=O)CC1 14889404 YXRKQOZNNUCOQE-IBVKSMDESA-N 453.558 3.664 0 50 JHAA COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)NCc2ccc(C)cc2)cc1C 16425128 PDZUSLCJBPDBFZ-UHFFFAOYSA-N 466.603 3.862 0 50 JHAA O=C(CCN1Cc2ccccc2O[C@@H](c2ccccc2)C1)NC[C@@H](c1ccncc1)N1CCOCC1 39499925 RXGBOIYEKGIREU-XTEPFMGCSA-N 486.616 3.597 0 50 JHAA COc1ccc([C@H](C)NC(=O)c2ccc(Cn3ccn4nc5c(c4c3=O)CCCC5)cc2)cc1OC 169760243 LETCCSZQLVVAAS-SFHVURJKSA-N 486.572 3.931 0 50 JHAA CC(C)CCON1C(=O)[C@@H]2[C@H]3O[C@@H]([C@@H]2C1=O)[C@H]1[C@@H]3[C@@]2(Cl)C[C@@]1(Cl)C(Cl)=C2Cl 254843924 CREZJRTXHZUNDH-IRSKKTLKSA-N 455.165 3.640 0 50 JHAA CC(C)[C@H](NC(=O)Cc1ccc2ccccc2c1)C(=O)NCC(=O)N1CCCc2ccccc21 303027665 SPCATWXPGNRVJG-MHZLTWQESA-N 457.574 3.619 0 50 JHAA O=C(c1ccc2c(c1)OCO2)N1CCCOc2cccc(c2)CC[C@H]2CCCCN2C(=O)C1 1857699848 AIJDIDCPAPTBFL-OAQYLSRUSA-N 450.535 3.654 0 50 JHAA COc1ccnc(CN2CCCOc3cccc(c3)CC[C@@H]3CCCCN3C(=O)C2)c1OC 1857705212 YAPNTETYYIXDLD-NRFANRHFSA-N 453.583 3.697 0 50 JHAA CCOc1ccc(C(=O)NCC(=O)NCc2cccc(Cn3cnc4ccccc43)c2)cc1OCC 1875255697 OHSVECMKQXYJFE-UHFFFAOYSA-N 486.572 3.928 0 50 JHAA CCn1c(COc2ccc(Cl)cc2)nnc1N1CCN(C(=O)OCc2ccccc2)CC1 1875334064 WTCVTGYIMPFIHV-UHFFFAOYSA-N 455.946 3.989 0 50 JHAA C[C@@]1(C(=O)NCc2ccc(CN=c3[nH]c(C4CCCCC4)nc(=N)[nH]3)cc2)CCC(F)(F)C1 1875335122 STLHWGPSZPSHOK-HSZRJFAPSA-N 458.557 3.808 0 50 JHAA CCOc1ccc(N(CC(=O)NCc2ccccc2OC)S(=O)(=O)c2ccccc2)cc1 670023 ZTBYZBBIADHVEF-UHFFFAOYSA-N 454.548 3.606 0 50 JHAA COc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(C(C)=O)c2)c2ccc(F)cc2)cc1OC 2843457 HLMHNBVHZQRENN-UHFFFAOYSA-N 486.521 3.880 0 50 JHAA CCn1c(SCC(=O)Nc2cc(C)ccc2OC)nnc1[C@@H](C)NC(=O)c1ccccc1F 2884167 QZKKCTJITDQXME-OAHLLOKOSA-N 471.558 3.976 0 50 JHAA O=C(CSc1ccc2nnc(-c3cccnc3)n2n1)N1CC[C@H](c2cccc(Cl)c2)C1 11782532 YUHZOTGECMRCQD-KRWDZBQOSA-N 450.955 3.948 0 50 JHAA CC[C@]1(C2CCN(C(=O)c3cc4ccccc4o3)CC2)NC(=O)N(CCc2scnc2C)C1=O 11996107 FORZPAFSRIRBKV-RUZDIDTESA-N 480.590 3.993 0 50 JHAA Cc1ccccc1N1C(=O)[C@@H]2[C@@H](N=NN2CC(=O)N2N=C(c3ccccc3)C[C@@H]2c2ccccc2)C1=O 13959443 LLRQKHLSKMWKDV-ARMFNRFLSA-N 492.539 3.666 0 50 JHAA CSc1ccc(C[C@]2(CCC(=O)NCc3cnn(Cc4ccccc4)c3)CCC(=O)N2)cc1 14880949 KFWDTEXMZKEZMV-SANMLTNESA-N 462.619 3.941 0 50 JHAA CCNC(=O)c1cn(C2CCCC2)cc(C(=O)N2CCN(c3cc(Cl)ccc3C)CC2)c1=O 15072803 MPCIUPVSDOQVES-UHFFFAOYSA-N 471.001 3.637 0 50 JHAA Cc1ccc2nc(-c3ccc4c(c3)OCO4)cc(C(=O)N3CCN(c4ncccn4)CC3)c2c1 16392446 LFZGTWCQXSXAMO-UHFFFAOYSA-N 453.502 3.691 0 50 JHAA O=C(C[C@@]1(c2ccc(-c3ccccc3)cc2)CC(=O)N(C2CC2)C1=O)N1CCN(C2CCCC2)CC1 20599565 NVAVGJUKKVYOFA-PMERELPUSA-N 485.628 3.990 0 50 JHAA CC(C)(C)C(=O)[C@@H]1[C@@H]2C(=O)N(c3ccc(F)c(Cl)c3)C(=O)[C@@H]2[C@@H]2c3ccccc3C=NN12 229899828 PGEVUJPBFBCITP-YRPNKDGESA-N 453.901 3.973 0 50 JHAA CCc1ccc2c(c1)[C@]1(C(=O)N2)[C@@H]2C(=O)N(c3cc(Cl)cc(Cl)c3)C(=O)[C@H]2[C@H]2CCCN21 252015590 VJYHLEUEKVPNLU-KCOOYEKVSA-N 470.356 3.987 0 50 JHAA COc1ccc([C@@H](CC(=O)NCCc2ccccc2)c2c(O)cc(C)oc2=O)c(OC)c1OC 263586774 XTKXALRKOBDPFB-LJQANCHMSA-N 467.518 3.561 0 50 JHAA biogenic COCc1c(C(=O)NCCCc2ccncc2)cnn1-c1ncc2c(n1)-c1ccccc1CCC2 299773244 BKJKMPGGWDRTDX-UHFFFAOYSA-N 468.561 3.722 0 50 JHAA O=C(CSc1ccc2nnc(-c3cccnc3)n2n1)NCc1cc(F)cc(C(F)(F)F)c1 299788884 YSJBLCYRCPGTGL-UHFFFAOYSA-N 462.432 3.753 0 50 JHAA Cc1nc(CCN(C)S(=O)(=O)c2ccc(NC(=O)c3cc(-c4ccc(C)c(C)c4)on3)cc2)no1 1857800874 YNUITTQSRKEWMZ-UHFFFAOYSA-N 495.561 3.765 0 50 JHAA O=C1CC[C@@H](c2noc(-c3cc(Br)cc4nc(O)[nH]c34)n2)CN1c1ccccc1 1875270664 GLHKZXNSSUEIKM-LLVKDONJSA-N 454.284 3.992 0 50 JHAA CN(Cc1cn(-c2cc(F)ccc2Br)nn1)C(=O)c1ccc2c(c1)NC(=O)CCC2 1875336495 GNQZDQPYICBCAX-UHFFFAOYSA-N 472.318 3.716 0 50 JHAA COC(=O)[C@H]1CC[C@H](C(=O)O[C@H](C)C(=O)Nc2nc(-c3ccc(F)c(F)c3)cs2)CC1 1875353450 SVRLQTFJXCXWRG-JHJVBQTASA-N 452.479 3.938 0 50 JHAA CCOc1cc(C(=O)NC(=S)Nc2ccc(N3CCOCC3)cc2)cc(OCC)c1OCC 8451346 VQKNFIRYXBVYLO-UHFFFAOYSA-N 473.595 3.846 0 50 JHAA CC(C)COc1ccc(C(=O)N/C(=C/c2ccc(OC(C)C)cc2)C(=O)NCCCO)cc1 9059303 IRXVGJKQMCVSNV-LFVJCYFKSA-N 454.567 3.778 0 50 JHAA COc1ccc(CCNC(=O)CN(Cc2ccccc2F)S(=O)(=O)c2ccc(C)cc2)cc1 9425594 HFTLYCRVXKUJSY-UHFFFAOYSA-N 470.566 3.693 0 50 JHAA CCCOc1ccc(CN(C(=O)c2nc(SCC)ncc2Cl)[C@H]2CCS(=O)(=O)C2)cc1 9431798 RFHPADPTMXNEKE-INIZCTEOSA-N 484.043 3.860 0 50 JHAA COc1ccc(CN2CCC([C@]3(CCCc4ccccc4)NC(=O)NC3=O)CC2)c(OC)c1OC 11815603 UUUWIYQMFNNORO-MHZLTWQESA-N 481.593 3.526 0 50 JHAA COc1ccccc1N1CCN(C(=O)C[C@]2(c3ccc(-c4ccccc4)cc3)CC(=O)N(C)C2=O)CC1 11840494 LSBQFTBCMFYOFG-PMERELPUSA-N 497.595 3.728 0 50 JHAA CC(C)[C@@H](NC(=O)[C@@H]1CCOC1)c1nnc2n1CCN(Cc1cccc(Oc3ccccc3)c1)CC2 11841208 MVKKOXPIMYCRPU-ATIYNZHBSA-N 489.620 3.979 0 50 JHAA COc1cc(C[C@]2(CCC(=O)N(C)Cc3cnn(-c4ccccc4C)c3)CCC(=O)N2)ccc1F 11882378 BGBFEMMAGSWOGU-HHHXNRCGSA-N 478.568 3.959 0 50 JHAA CC[C@]1(C2CCN(Cc3sccc3C)CC2)NC(=O)N(C[C@@H]2COc3ccccc3O2)C1=O 11971059 ODYQXRBUXWXPIV-KBMIEXCESA-N 469.607 3.809 0 50 JHAA CCOC(=O)[C@@H]1CCCN(C(=O)c2cnn(-c3nccc(-c4cc(C)sc4C)n3)c2C)C1 12127116 PWTZYABLYCDCLW-QGZVFWFLSA-N 453.568 3.731 0 50 JHAA Cc1ccc2c(CC(=O)N3CCC4(CC[C@H](CNC(=O)c5ccccc5F)O4)CC3)cc(=O)oc2c1 12183729 KQJMCLJLKVTLBC-HXUWFJFHSA-N 492.547 3.753 0 50 JHAA COCc1ccc(C(=O)NCc2cc(NS(=O)(=O)c3ccccc3Cl)cc(C(=O)OC)c2)o1 12246690 JUCSATKPHWTZQY-UHFFFAOYSA-N 492.937 3.597 0 50 JHAA CCN1C(=O)N(C2Cc3ccccc3C2)C(=O)C12CCN(Cc1cn(C)c3ccccc13)CC2 14745963 LFAOWZNQSRUUCP-UHFFFAOYSA-N 456.590 3.964 0 50 JHAA Cc1ccc(S(=O)(=O)Nc2ccccc2C(=O)N2CCN(c3ccc(F)cc3)CC2)cc1 16310620 KTFHUTQESKYTKY-UHFFFAOYSA-N 453.539 3.897 0 50 JHAA COc1ccc(C(=O)NCCNC(=O)NCc2nc(-c3cc4ccccc4o3)cs2)cc1 1477509081 KPUGFXZSVVAJBQ-UHFFFAOYSA-N 450.520 3.794 0 50 JHAA CCOc1ccc(CN(C(=O)[C@@H]2C[C@@H]2c2ccc(OCC)cc2)[C@H]2CCS(=O)(=O)C2)cc1 1775964999 PNYROPSSRLGSOR-TUACAJSNSA-N 457.592 3.803 0 50 JHAA Cc1nn(C)c(C)c1CCC(=O)N1CCCOc2cccc(c2)CC[C@@H]2CCCCN2C(=O)C1 1857703840 SVGPUJDSNDKOFP-QHCPKHFHSA-N 466.626 3.595 0 50 JHAA COc1ccc2cc1Oc1cc(ccc1O)CCC(=O)N[C@@H]1CN(Cc3cccc4ccnn34)C[C@@H]21 1940197632 DSFZHLVYPZKYOG-XZOQPEGZSA-N 484.556 3.871 0 50 JHAA CC1(C)[C@]2(C(=O)Oc3ccc(NC(=O)[C@]45CC[C@](C)(C(=O)O4)C5(C)C)cc3)CC[C@@]1(C)C(=O)O2 630647 BVAAWLQMZIAJPK-KEVKATSASA-N 469.534 3.774 0 50 JHAA COc1cccc(NC(=O)Cn2cnc3c(sc4nc5c(cc43)COC(C)(C)C5)c2=O)c1 1058485 JTMHMWNJVHXPGR-UHFFFAOYSA-N 450.520 3.505 0 50 JHAA C[C@@H](NS(=O)(=O)c1ccc(Br)cc1)C(=O)Nc1cccc(C(F)(F)F)c1 1065524 FBVOFAIUEIBFPP-SNVBAGLBSA-N 451.264 3.773 0 50 JHAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(C(C)C)cc3)c(=O)n2[C@H]1c1ccc2c(c1)OCO2 2188440 LTDNNEDBLGXEAU-IZBTWGKQSA-N 490.581 3.650 0 50 JHAA COc1ccc(-n2c(SCC(=O)NCc3ccco3)nc3c([nH]c4ccccc43)c2=O)cc1 8680722 ZULXVBZVVZSMMT-UHFFFAOYSA-N 460.515 3.877 0 50 JHAA COCCCN1C(=O)C[C@@](CC(=O)N2CCC[C@H]2c2ccc(F)cc2)(c2ccccc2OC)C1=O 12157286 HPNGWSABNMUHBA-CUNXSJBXSA-N 482.552 3.621 0 50 JHAA O=C(NC[C@@H]1OCCc2ccccc21)c1cn(C2CC2)cc(C(=O)NC2CCCCCC2)c1=O 14975022 VQGGWYFUNRFNTL-DEOSSOPVSA-N 463.578 3.680 0 50 JHAA COc1ccc(C[C@]2(CCC(=O)N3CCC(Oc4ccccc4F)CC3)CCC(=O)N2)cc1 15070335 WCDQHAOBYPKCON-AREMUKBSSA-N 454.542 3.876 0 50 JHAA O=C(COc1ccc(-c2ncccn2)cc1CN1CCc2ccccc2C1)NCCc1ccccn1 20995881 FVBMPPBRQDZKNI-UHFFFAOYSA-N 479.584 3.835 0 50 JHAA COC(=O)Cn1c(=O)c(CNC2CCN(Cc3ccccc3)CC2)cc2ccc(Cl)cc21 64167064 HUXOUNCZGCMDKL-UHFFFAOYSA-N 453.970 3.582 0 50 JHAA COc1ccc(-c2csc3nc(NC(=O)c4ccc5c(c4)C(=O)N(C(C)C)C5=O)nn23)cc1 170515717 ISGWKEKZIUSEPS-UHFFFAOYSA-N 461.503 3.723 0 50 JHAA CCOc1ccccc1N1CCN(S(=O)(=O)c2cc(Br)c(C)cc2OC)CC1 170623961 DSJMOHDJJXSHIV-UHFFFAOYSA-N 469.401 3.676 0 50 JHAA CCOc1ccc(N2C[C@H](C(=O)Oc3cccc(N4C(=O)[C@H]5[C@H](C)C=CC[C@H]5C4=O)c3)CC2=O)cc1 226403203 LSDWGDVBOLDZNJ-MEROFXMNSA-N 488.540 3.745 0 50 JHAA Cc1sc2ncn(C[C@H]3CCCO3)c(=O)c2c1C(=O)NCc1ccc(Br)cc1F 227155992 IMPAZKYNTMTPSW-CQSZACIVSA-N 480.359 3.777 0 50 JHAA CC[C@@H]1N[C@]2(C(=O)N(Cc3ccccc3F)c3ccccc32)[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]12 252427818 HFHGFUWYQQRYPV-KCMDQZHASA-N 483.543 3.751 0 50 JHAA Cc1nc(=O)c2c(C)c(C(=O)N[C@H]3CC[C@H](CN4Cc5ccccc5C4=O)CC3)sc2[nH]1 1775968418 GALBVHVXMPBMLD-JCNLHEQBSA-N 450.564 3.546 0 50 JHAA O=C(CCc1nc(O)c2ccccc2n1)NC[C@H](CN1Cc2ccccc2C1=O)c1ccccc1 1775971297 ICGKYXMHEPPDPC-OAQYLSRUSA-N 466.541 3.824 0 50 JHAA COc1ccc(CNC(=O)[C@@]2(Cc3ccccc3)C[C@H]3CC[C@@H]2N3C(=O)Cc2[nH]cnc2C)cc1 1857733346 GKUCGPSLHYSDSL-ATILKMQGSA-N 472.589 3.578 0 50 JHAA O=C(Nc1ccc(CCC(=O)N2CCCC2)cc1)c1ccc(S(=O)(=O)Nc2nccs2)cc1 1875313678 WTZDMUWADUCDCZ-UHFFFAOYSA-N 484.603 3.751 0 50 JHAA O=C(CC12CC3CC(CC(C3)C1)C2)NCC(=O)N1CCC[C@@H](C(=O)Nc2ccc(Cl)cn2)C1 1875332829 NIHTTXCYSABCEO-MOSQOHCXSA-N 473.017 3.635 0 50 JHAA O=C1C[C@@H]2CCCCN2CCCCN(C(=O)Cc2csc(-c3ccccc3)n2)CCCN1 2100534227 YTYSWWIKRUHBJJ-QFIPXVFZSA-N 454.640 3.726 0 50 JHAA COc1ccc2c(c1)cc(C(=O)NS(=O)(=O)Cc1ccc(C(F)(F)F)cc1)n2[C@H](C)C(=O)O 2325811587 USXAGGMRWKWCGV-GFCCVEGCSA-N 484.452 3.574 0 50 JHAA COC(=O)c1c(NC(=O)COc2cccc(Br)c2)sc2c1[C@@H](C(=O)OC)CC2 729989 ZZFMMYAYNKOURJ-LBPRGKRZSA-N 468.325 3.518 0 50 JHAA COc1ccc(N(CC(=O)Nc2ccc(Oc3ccccc3)cc2)S(C)(=O)=O)cc1OC 824481 OXIGKVIGAYAXSN-UHFFFAOYSA-N 456.520 3.901 0 50 JHAA COc1ccc(NC(=O)CN(c2ccccc2F)S(=O)(=O)c2ccc(C)cc2)c(OC)c1 857952 INBZDMINBCEVJF-UHFFFAOYSA-N 458.511 3.985 0 50 JHAA CCOC(=O)c1c(NC(=O)CN(c2ccc(CC)cc2)S(C)(=O)=O)sc2c1CCCC2 1143710 QAYACFNKXIRPKN-UHFFFAOYSA-N 464.609 3.771 0 50 JHAA COc1ccc(N(CC(=O)NCCSCc2ccco2)S(=O)(=O)c2ccccc2)cc1 2988067 HUKNVFJTZGATOC-UHFFFAOYSA-N 460.577 3.533 0 50 JHAA CC[C@]1(C2CCN(C(=O)c3ccc4ccccc4n3)CC2)NC(=O)N(CCc2scnc2C)C1=O 11784364 DLHMCOIHQHFZDR-AREMUKBSSA-N 491.617 3.795 0 50 JHAA CC(C)n1cc(C(=O)NC2CCCCCC2)c(=O)c(C(=O)N2CCN(c3ccc(F)cc3)CC2)c1 12190677 DSISIJFHUZPQGV-UHFFFAOYSA-N 482.600 3.983 0 50 JHAA CC(C)CCn1cc(C(=O)NC2CCCC2)c(=O)c(C(=O)N2CCC(N3CCCCC3)CC2)c1 14957539 DDHIEYOHUHGPJR-UHFFFAOYSA-N 470.658 3.657 0 50 JHAA COc1ccc(CN(C[C@H]2CCCO2)C(=O)CCn2nc(C)cc2C)cc1OCC1(C)COC1 14965517 UEESJOLKIYGNJO-JOCHJYFZSA-N 471.598 3.522 0 50 JHAA COC(=O)[C@@H]1C[C@@H](NC(=O)c2cc(C3CC3)nc3ccccc23)CN1Cc1ccc(F)cc1F 14981928 GNFWOZPTUALJRL-KOSHJBKYSA-N 465.500 3.936 0 50 JHAA CC1(C)C[C@@H](NC2CCN(c3ccc(C(=O)NCc4ccc5c(c4)OCO5)cc3)CC2)CCO1 14984656 OBSZADGIRXDJIC-QFIPXVFZSA-N 465.594 3.861 0 50 JHAA CS(=O)(=O)N(CC(=O)NCCSCc1ccco1)c1ccc(OCc2ccccc2)cc1 16248297 DLODGVAMJBBZAI-UHFFFAOYSA-N 474.604 3.674 0 50 JHAA CC(C)(CN[C@@H]1CCc2c(sc3ncn(CC4CCCCC4)c(=O)c23)C1)N1CCOCC1 20325067 AFBBPXVZINLMIM-LJQANCHMSA-N 458.672 3.596 0 50 JHAA COc1cc2c(cc1OC)[C@H](C)N([C@H]1CC(=O)N(c3ccc(Br)cc3)C1=O)CC2 138952461 LQIOZJXJVQXFJG-UGSOOPFHSA-N 459.340 3.718 0 50 JHAA COc1ccc(NC(=O)NC[C@@H](O)COc2cccc3ccccc23)cc1N1CCCCC1=O 1875257706 ZQJICVJAJWSWOO-HXUWFJFHSA-N 463.534 3.927 0 50 JHAA C[C@]1(C(=O)N[C@@H](CNC(=O)c2coc(C(F)F)n2)c2ccccc2F)CC(c2ccccc2)=NO1 2325877559 UKQXBZVKXRKDHZ-MHECFPHRSA-N 486.450 3.922 0 50 JHAA CCOc1ccc(Br)cc1S(=O)(=O)N1CCN(c2ccc(C)cc2C)CC1 1108389 PUKFUIUZTPXFSC-UHFFFAOYSA-N 453.402 3.976 0 50 JHAA COC(=O)c1ccc(C(=O)OC)c(NC(=O)CSc2nc(C)nc3sc4c(c23)CCC4)c1 1896169 KHJMRWZAHMMZLX-UHFFFAOYSA-N 471.560 3.792 0 50 JHAA Cn1ccc(-c2nnc(SCc3nnc(S)n3C3CCCCC3)n2C[C@@H]2CCCO2)n1 2789730 XHXRMYTYMPFMPL-HNNXBMFYSA-N 460.633 3.535 0 50 JHAA COC(=O)c1ccc(NC(=O)CN(c2cccc(OC)c2)S(=O)(=O)c2ccc(C)cc2)cc1 2853893 QMQACQLVYGRHSO-UHFFFAOYSA-N 468.531 3.624 0 50 JHAA Cc1ccc(S(=O)(=O)NC[C@H]2c3ccccc3CCN2S(=O)(=O)c2ccc(C)cc2)cc1 4343204 HGLYYRPUZKSRJK-DEOSSOPVSA-N 470.616 3.570 0 50 JHAA biogenic,in-vitro COC(=O)c1c(OCc2ccsc2)cc(=O)n2c1CCN(C(=O)Cc1ccc(SC)cc1)CC2 11882197 BGQGJJPSLJNXIZ-UHFFFAOYSA-N 498.626 3.625 0 50 JHAA CCOC(=O)N1CCC(NCc2cc3cc4c(cc3n(Cc3cccc(F)c3)c2=O)OCO4)CC1 12191145 QZQOGZZUHMWEND-UHFFFAOYSA-N 481.524 3.628 0 50 JHAA CN(C)C(=O)CCC(=O)N(Cc1cccc(OCCc2ccccc2F)c1)C[C@H]1CCCO1 14986459 BUMUMVLBPKXKSD-HSZRJFAPSA-N 456.558 3.823 0 50 JHAA Cc1ncc2c(c1CNC(=O)/C=C/c1cccs1)CCN(C(=O)Cc1ccc3c(c1)OCO3)C2 15002988 CDWIVYJNGOPDPT-FNORWQNLSA-N 475.570 3.637 0 50 JHAA O=C(CN(c1cccc(Cl)c1)S(=O)(=O)c1ccccc1)N1CCN(c2ccccc2)CC1 16489030 TZYRHXZZUQEHPW-UHFFFAOYSA-N 469.994 3.884 0 50 JHAA CSc1ccc2cc(CNCCc3ccc(S(N)(=O)=O)cc3)c(OCC(C)C)nc2c1 23339745 HHSUZHXDTYRGEJ-UHFFFAOYSA-N 459.637 3.971 0 50 JHAA CCOc1ccc(N2C(=O)[C@H]3[C@@H](c4ccc(C(=O)OC)cc4)N(c4ccccc4)O[C@H]3C2=O)cc1 230031019 OXQIDEMFQNVDET-RBZQAINGSA-N 472.497 3.923 0 50 JHAA Cc1cc(Br)c(Cl)cc1NC(=O)CCN1C(=O)[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@@H]34)[C@H]2C1=O 239235817 WUCNTZOCOIZTND-BSBXQFGTSA-N 463.759 3.793 0 50 JHAA CC1(C)CN(C(=O)NCc2nc([C@H]3CCCO3)n[nH]2)C[C@@H](c2cccc(C(F)(F)F)c2)O1 1478883584 RWDOXMFKWQXJNE-CVEARBPZSA-N 453.465 3.737 0 50 JHAA CC1CCN([C@@H](C)Cn2c(Cc3ccsc3)nnc2N2CCC[C@H](c3nc(N(C)C)no3)C2)CC1 2325812314 FZGHAMZAGQTGIA-FPOVZHCZSA-N 498.701 3.884 0 50 JHAA CN1C(=O)[C@H](CC(=O)Nc2ccc(Cl)cc2)N(Nc2c(F)c(F)c(F)c(F)c2F)C1=S 2727922 SKFQDYYJJAAEPS-VIFPVBQESA-N 478.830 3.819 0 50 JHAA COc1ccc(S(=O)(=O)N(C)CC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1C 2890166 CGKBIWNBILWQSQ-UHFFFAOYSA-N 450.866 3.935 0 50 JHAA Cc1cc(=O)c(C(=O)NCCCN2CCCC2=O)c2n1-c1ccccc1S[C@H](c1ccccn1)C2 12028124 GGPZAHLNGRJHDC-DEOSSOPVSA-N 488.613 3.673 0 50 JHAA COc1ccc(OC)c(-c2cc(Cl)c3c(c2)C[C@H](CNC(=O)c2cnc4ccccn4c2=O)O3)c1 12100397 IWONVXIUEJVNKH-GOSISDBHSA-N 491.931 3.766 0 50 JHAA COc1cccc(Cc2nc3cccnc3n2C2CCN(C(=O)c3n[nH]c4c3CCC4)CC2)c1 12126552 RKOLZFXFNDHSAK-UHFFFAOYSA-N 456.550 3.720 0 50 JHAA CCCCN(C)C(=O)[C@@H]1CCCN(c2cccc3c2C(=O)N([C@@H](C)c2nccs2)C3=O)C1 12152058 CJTIKXCPFVAHKE-DLBZAZTESA-N 454.596 3.975 0 50 JHAA CC(C)NS(=O)(=O)c1cc(NC[C@@H]2CC=CCC2)cc(C(=O)NCc2cn3ccccc3n2)c1 14743139 SDXLYWGLUSIOIQ-LJQANCHMSA-N 481.622 3.719 0 50 JHAA COc1ccc(OC)c(NC(=O)CSc2n[nH]c(/C=C/c3ccc(OC)c(OC)c3)n2)c1 14943627 BJTMKMWRGOEFNF-UXBLZVDNSA-N 456.524 3.740 0 50 JHAA CC[C@@H](C)CC(=O)N1CCc2c(sc(S(=O)(=O)Nc3ccc(F)cc3)c2C(=O)OC)C1 14988986 KRKFIHQDKFLRAV-CYBMUJFWSA-N 468.572 3.796 0 50 JHAA CC(=O)Nc1cc(C(=O)N[C@H](C)Cc2cncs2)cc2ncn(Cc3ccc(F)cc3)c12 14990952 LDZXUURELIYTPX-CQSZACIVSA-N 451.527 4.000 0 50 JHAA COC(=O)[C@@H](CCSC)NC(=O)CC[C@@]1(Cc2ccc(-c3ccccc3)cc2)CCC(=O)N1 14997007 WTRIUKAUYSTXKG-GJZUVCINSA-N 468.619 3.736 0 50 JHAA COC(=O)c1cn([C@H]2C[C@@H](C(=O)NCCc3cccc(Cl)c3)N(Cc3ccc(C)cc3C)C2)nn1 15002063 KSJMBKJULIBOLJ-UPVQGACJSA-N 496.011 3.509 0 50 JHAA CC1=C(C(=O)Nc2ccccc2Cl)[C@H](c2ccc(O)c(I)c2)NC(=O)N1 16448311 QHLYXCCXMPGGAU-INIZCTEOSA-N 483.693 3.917 0 50 JHAA COc1ccc(Cl)cc1NC(=O)CN1C(=O)N[C@H](c2ccc(Cl)cc2)C2=C1COC2=O 169764791 FTAYEOQYFBMGFX-LJQANCHMSA-N 462.289 3.518 0 50 JHAA CC(C)c1noc(-c2cn(C3CCN(C(=O)Cc4ccc(OC(F)(F)F)cc4)CC3)nn2)n1 169777504 PETRHDIDWBESCY-UHFFFAOYSA-N 464.448 3.756 0 50 JHAA CCOc1cc(S(=O)(=O)N2CCN(c3ccccc3OCC)CC2)ccc1Br 170623963 BVTMFKSCQDFVFL-UHFFFAOYSA-N 469.401 3.757 0 50 JHAA COc1ccc(C2=NN(C(=O)CCN3CCN(C)CC3)[C@@H](c3cccc(Br)c3)C2)cc1 253433112 RZDRPIPYTFDQRO-HSZRJFAPSA-N 485.426 3.773 0 50 JHAA Cc1c(C)[n+]([O-])c([C@H](C2=Cc3ccccc3OC2)C2C(=O)OC(C)(C)OC2=O)n1Cc1ccccc1 263587614 IYXANCNELVRMFF-HSZRJFAPSA-N 488.540 3.799 0 50 JHAA O=C(CC[C@H]1NC(=O)c2ccccc2NC1=O)N[C@H]1CCCc2c1[nH]c1ccc(Cl)cc21 888090166 GLDFYMZPKPJXFZ-VQTJNVASSA-N 450.926 3.846 0 50 JHAA COc1ccc([C@@H](CNC(=O)CN2CCC[C@]3(CCN(C)C3)C2)c2c[nH]c3ccccc23)cc1 1875331944 GKGZLLHPIFMZFC-UFHPHHKVSA-N 460.622 3.842 0 50 JHAA O=C(Nc1ccc(I)cc1)c1cccc(S(=O)(=O)N2CCCCC2)c1 866130 WHBJMYCTJZXDLO-UHFFFAOYSA-N 470.332 3.718 0 50 JHAA CCOC(=O)c1c(NC(=O)[C@H](C(C)C)N2C(=O)c3ccccc3C2=O)sc(C(C)=O)c1C 939142 FPOMTWGHGKPKJY-KRWDZBQOSA-N 456.520 3.695 0 50 JHAA CCOc1ccc(N(CC(=O)NCC(C)C)S(=O)(=O)c2ccc(Br)cc2)cc1 2057253 CFHUUVKGMCRQGD-UHFFFAOYSA-N 469.401 3.815 0 50 JHAA CC(=O)Nc1ccc(NC(=O)CN(Cc2ccc(F)cc2)S(=O)(=O)c2ccc(C)cc2)cc1 2835506 CWPRXTXYXDLFQF-UHFFFAOYSA-N 469.538 3.922 0 50 JHAA Cn1c(CNC(=O)c2ccccc2F)nnc1SCC(=O)c1ccc(Br)cc1 2853271 JRDSFHVCPZVFKY-UHFFFAOYSA-N 463.332 3.622 0 50 JHAA CN1CCN(c2ccccc2NC(=O)c2cc(I)ccc2Cl)CC1 2874475 HPYHPYKCUPMGDN-UHFFFAOYSA-N 455.727 3.949 0 50 JHAA Cc1ccc(N(CC(=O)N2CCN(c3ccc(F)cc3)CC2)S(=O)(=O)c2ccccc2)cc1C 9246810 ATWFRWMLWMUFTL-UHFFFAOYSA-N 481.593 3.987 0 50 JHAA Cc1nn(CC(=O)N(Cc2cccc(OC[C@@H]3CCOC3)c2)Cc2ccccn2)c(=O)c2ccccc12 12247299 AZUXYNNYSXWWIH-HSZRJFAPSA-N 498.583 3.744 0 50 JHAA CCCn1nc(C(=O)N2CCSCC2)c2c1CC[C@H](NCC1(c3ccccc3)CCOCC1)C2 14742629 JHDNEYYWLHPYFA-QFIPXVFZSA-N 482.694 3.677 0 50 JHAA CCCNc1cnc2c(c1)c(NC(=O)[C@@H]1CCOC1)c(C(=O)OC)n2CCc1ccccc1 14744134 VVKDWXRLJBSASJ-GOSISDBHSA-N 450.539 3.863 0 50 JHAA COc1ccccc1-n1cc(CN2CC(=O)N(Cc3ccccc3)C[C@@H](OCc3ccccn3)C2)cn1 14748247 JUTJIGVPQBVTQW-SANMLTNESA-N 497.599 3.706 0 50 JHAA O=C(Oc1cccc2cccnc12)[C@H](Cc1ccccc1)N1C(=O)[C@H]2[C@H]3C=C[C@@H]([C@H]4C[C@H]43)[C@H]2C1=O 239121209 JNASBIMPKSETBB-FQBMDWTRSA-N 464.521 3.805 0 50 JHAA O=C(NC1CCCCC1)C1CCN(C(=O)c2nnn3c2CO[C@H](c2ccc(Cl)cc2)C3)CC1 263616890 LBGMMYFJJBUIBD-NRFANRHFSA-N 471.989 3.504 0 50 JHAA COc1ccc2cc(NC(=O)[C@@H](CCSC)n3c(O)nc4ccccc4c3=O)cnc2c1 888089543 MGGUXHFHFPPORZ-HXUWFJFHSA-N 450.520 3.592 0 50 JHAA CSCC[C@@H](NC(=O)CC1(c2oc(C)cc(=O)c2O)CCSCC1)c1nc(C2CC2)no1 1776111739 NVIMXCFJSCFUCJ-OAHLLOKOSA-N 479.624 3.680 0 50 JHAA CC(=O)N1CCc2cc(NC(=O)COC(=O)c3ccc4c(c3)nc(O)n4C3CCCC3)ccc21 2325702827 GBUCRANMKSAKJO-UHFFFAOYSA-N 462.506 3.562 0 50 JHAA COc1ccccc1CNC(=O)CN(c1cccc(Br)c1)S(=O)(=O)c1ccccc1 1171486 KRDGBQDCOCZEON-UHFFFAOYSA-N 489.391 3.969 0 50 JHAA O=C1NC(=O)[C@@](CCCc2ccccc2)(C2CCN(C(=O)/C=C/c3c(F)cccc3F)CC2)N1 11880767 KMBLXAYWYLEZHV-TYBKAHOSSA-N 467.516 3.818 0 50 JHAA O=C(CC[C@@]1(Cc2ccc3c(c2)OCO3)CCC(=O)N1)N[C@H](CCn1ccnc1)c1ccccc1 11911726 ZTKYEMVZAOMSKE-AMGIVPHBSA-N 474.561 3.531 0 50 JHAA O=C(CN1Cc2ccccc2O[C@H](c2ccsc2)C1)N1CCN(Cc2ccc3c(c2)OCO3)CC1 12078611 AHEZLAJRFIKCIJ-SANMLTNESA-N 491.613 3.757 0 50 JHAA COCc1ccc(C(=O)Nc2ccc(-c3nc(CNC(=O)[C@H]4CCCO4)c(C)o3)cc2)s1 14880955 SLCGSWKWIZTQHO-LJQANCHMSA-N 455.536 3.905 0 50 JHAA COCCN1C(=O)C[C@](CC(=O)N(C)CCC23CC4CC(CC(C4)C2)C3)(c2ccccc2OC)C1=O 14882065 ICBOVTRSGFWYQL-AEEHWGCISA-N 496.648 3.793 0 50 JHAA CCOC(=O)C1=C(C)N=c2s/c(=C/C3=Cc4ccccc4O[C@@H]3C)c(=O)n2[C@H]1c1ccccc1 19912614 APINEEKRTLUYPC-FVBNPYMHSA-N 472.566 3.615 0 50 JHAA COc1ccc(CN2CCc3nnc([C@@H](C)NC(=O)CCc4ccccc4)n3CC2)c(Cl)c1OC 20598674 VSBJGIAEADKKMF-GOSISDBHSA-N 498.027 3.817 0 50 JHAA COC(=O)c1c(OC[C@@H]2CCCCO2)cc(=O)n2c1CCN(Cc1ccccc1-c1ccco1)CC2 20907340 ROSDMVNBQYUMHR-NRFANRHFSA-N 492.572 3.901 0 50 JHAA COc1ccc(OC)c(N(CC(=O)N[C@H]2C[C@H]3CC[C@H]2C3)S(=O)(=O)c2ccc(C)cc2)c1 101238885 RIKUYYGPUOAXQU-WFXMLNOXSA-N 458.580 3.512 0 50 JHAA CC(C)CCCN1C(=O)[C@@]2(Cc3ccccc3N3CCN(c4ccccc4)C[C@H]32)C(=O)N=C1O 230012599 PMVUZFUMRLDTSC-WNCULLNHSA-N 460.578 3.643 0 50 JHAA biogenic CCOc1cc([C@@H]2NC(=O)N[C@](O)(C(F)(F)F)[C@H]2C(=O)c2ccc(Cl)cc2)ccc1O 238899621 GVRCKTDQJDJBPP-JTDSTZFVSA-N 458.820 3.548 0 50 JHAA aggregator O=c1c(=Cc2cn(-c3ccccc3)nc2-c2cccc([N+](=O)[O-])c2)sc2nc(-c3ccncc3)nn12 254394355 PHVAGYSHWFFPOT-UHFFFAOYSA-N 493.508 3.522 0 50 JHAA COC(=O)[C@@H]1C[C@H](NC(=O)c2[nH]c3ccc(Cl)cc3c2C)CN1Cc1cccc(OC)c1OC 299756872 GPTZZMCXKCTIPY-PXNSSMCTSA-N 485.968 3.693 0 50 JHAA O=C(CN1C(=O)N[C@@]2(CCc3ccccc32)C1=O)Nc1ccc2nc(-c3cc(F)ccc3F)[nH]c2c1 918097962 UDFBVZXMRBCDSW-AREMUKBSSA-N 487.466 3.840 0 50 JHAA Cc1cccc(NC(=O)c2ccccc2NC(=O)COC(=O)c2nnc(O)c3ccccc23)c1 952845194 IGZZNGASOJVQLJ-UHFFFAOYSA-N 456.458 3.692 0 50 JHAA O=C(CC12C[C@H]3C[C@@H](CC(O)(C3)C1)C2)NCC[C@H]1CN(c2ncnc3n[nH]cc23)c2ccccc21 1875288080 MWZOTNOIXCAMKX-PBELQYHYSA-N 472.593 3.816 0 50 JHAA C[C@@H]1CN([C@H](CNC(=O)N2CC[C@@H](C)[C@H](n3ccnc3)C2)c2c(F)cccc2Cl)CCO1 1875333695 HZYTZGBORVPDON-DEPWHIHDSA-N 463.985 3.730 0 50 JHAA CCOc1ccc(S(=O)(=O)NCC(=O)Nc2cc(-c3cccnc3)ccc2C)cc1OCC 1875340876 WPNSWQNJJQDTPJ-UHFFFAOYSA-N 469.563 3.771 0 50 JHAA O=C(NC1(C2CC2)CCCCC1)c1cc(S(=O)(=O)NC(=O)c2cncc3c2CCCC3)co1 1875342336 LPBDDTIOTMIDOC-UHFFFAOYSA-N 471.579 3.515 0 50 JHAA NC(=O)[C@@H](NC(=O)c1cccc(Cn2cc(-c3ccc(Cl)s3)nn2)c1)c1ccc(F)cc1 2325843084 TZWGMECDVHZLGQ-FQEVSTJZSA-N 469.929 3.804 0 50 JHAA Cc1cc(C)cc(N([C@@H](C)C(=O)Nc2ccccc2C(=O)NCc2ccco2)S(C)(=O)=O)c1 2869381 PAYRYMNXQPRZIE-SFHVURJKSA-N 469.563 3.620 0 50 JHAA O=C(CCC(=O)OCC(=O)c1ccccc1)Nc1cccc(C(=O)OCC(=O)c2ccccc2)c1 4084479 QNAUQPNVTFZZLO-UHFFFAOYSA-N 473.481 3.871 0 50 JHAA COc1ccc([C@H]2C(C(=O)Nc3ccccc3C)=C(C)N=c3s/c(=C/c4ccoc4)c(=O)n32)cc1 8454881 QKKGSTFAEWPWEE-XPCGLTFESA-N 485.565 3.784 0 50 JHAA O=C(N[C@@H](Cc1ccccc1)C(=O)O)/C(=C\c1ccco1)NC(=O)c1ccccc1Br 8687573 ZUEXLARNEGCILM-SSUIOBEFSA-N 483.318 3.625 0 50 JHAA COC(=O)C1=C(C)N=c2s/c(=C/c3ccc(C(C)C)cc3)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1 9310489 CBCDJURVLKCZRU-JGTYQCAFSA-N 492.597 3.549 0 50 JHAA COC(=O)C1=C(C)N=c2s/c(=C\c3cccc(Br)c3)c(=O)n2[C@H]1/C=C/c1ccccc1 9330617 POWVNXBPHXMMSH-IUIPYYLKSA-N 495.398 3.836 0 50 JHAA O=C(c1cccc(F)c1)N1CCC([C@]2(c3ccccn3)NC(=O)N(CCc3cccs3)C2=O)CC1 11790951 AZHZGUYYCKUCNJ-AREMUKBSSA-N 492.576 3.824 0 50 JHAA COC(=O)c1ccccc1NC(=S)N[C@H](NC(=O)COc1ccccc1)C(Cl)(Cl)Cl 13482497 RBQHYBSCVAKXHE-KRWDZBQOSA-N 490.796 3.651 0 50 JHAA O=C(c1cn2ccccc2n1)N1CCc2c(cc(-c3ccccc3F)c(=O)n2Cc2ccncc2)C1 14741620 OFJONYZVMCKRJY-UHFFFAOYSA-N 479.515 3.944 0 50 JHAA O=C(NC1CCCCC1)c1cn(C2CC2)cc(C(=O)NC2CCN(Cc3ccccc3)CC2)c1=O 14982043 QBABNNIBWWYEBQ-UHFFFAOYSA-N 476.621 3.640 0 50 JHAA Cc1ccc(OCc2c(C(=O)N[C@H](C)c3cccs3)c(=O)cc(C)n2CCN2CCOCC2)cc1 14985690 SXJGWJHFIHSOHA-OAQYLSRUSA-N 495.645 3.929 0 50 JHAA CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(C(C)C)cc3)c(=O)n2[C@H]1c1ccccc1OC 22107820 SRYJRMVKAPANCC-NLZIUFDSSA-N 476.598 3.930 0 50 JHAA COc1cc(S(=O)(=O)N2CCCCC2)ccc1NC(=O)c1cccc(Br)c1 32670915 CQKRHKZJQKUCAS-UHFFFAOYSA-N 453.358 3.885 0 50 JHAA Cc1nn2c(=O)/c(=C\c3cn(-c4ccccc4)nc3-c3ccc(OCCC(C)C)cc3)sc2nc1=O 33352543 WSCDLXMWURICGE-HZHRSRAPSA-N 499.596 3.645 0 50 JHAA COC(=O)N1CCC(CN2CCC(CNC(=O)c3cccc4[nH]c(C(C)C)nc34)CC2)CC1 43150989 MZOITCJKGUIQEI-UHFFFAOYSA-N 455.603 3.607 0 50 JHAA investigational O=C(NCc1ccccc1)C1CCN(C(=O)c2ncn3c2CO[C@@H](c2ccc(Cl)cc2)C3)CC1 169758647 LODSUHITHOVBRZ-HSZRJFAPSA-N 478.980 3.977 0 50 JHAA CCOc1ccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@H]5[C@H]6C=C[C@H]([C@H]5C4=O)[C@@H]4C[C@@H]64)cc3)CC2=O)cc1 239229102 URWDOMIRPKGNRM-VTQWSVQKSA-N 512.562 3.601 0 50 JHAA CCOc1cc([C@@H]2[C@H](C(=O)OC(C)(C)C)C(=O)C[C@](C)(O)[C@H]2C(=O)OC(C)(C)C)ccc1O 239402561 QUIVIEMPYZHWBY-YASKCIBGSA-N 464.555 3.514 0 50 JHAA O=C(CN1Cc2ccccc2O[C@@H](c2ccccc2)C1)N1CCC(N2CCSCC2)CC1 299757111 MTFHKTVKRPSFMS-RUZDIDTESA-N 451.636 3.662 0 50 JHAA CSCC[C@@H](NC(=O)c1ccc2ccccc2n1)C(=O)NC[C@](O)(c1ccccc1)C(F)(F)F 728970012 QHSMLDIVOMKFOU-OFNKIYASSA-N 491.535 3.653 0 50 JHAA COc1ccc(-c2nc(-c3ccc(N4CCCC4)cn3)nn2[C@H]2CCCS(=O)(=O)C2)cc1C 1875347652 BCUDTYSLWQFTRR-FQEVSTJZSA-N 467.595 3.674 0 50 JHAA O=C(c1ccc(-c2nc(C3CC3)no2)cc1)N1CCN([C@@H](CO)c2ccc(Cl)cc2)CC1 1875362397 CPBOQKCETIZSSK-NRFANRHFSA-N 452.942 3.759 0 50 JHAA O=C1C[C@H]2CCCCN2CCCCN(C(=O)Cc2csc(-c3ccccc3)n2)CCCN1 2100534226 YTYSWWIKRUHBJJ-JOCHJYFZSA-N 454.640 3.726 0 50 JHAA O=C1CC[C@@H](N2Cc3cc(NC(=O)N4Cc5ccccc5C[C@@H]4c4ccccc4)ccc3C2=O)C(=O)N1 2325896976 LNZMFQRVXYYAAU-JWQCQUIFSA-N 494.551 3.779 0 50 JHAA COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)N3CCC(Cc4ccccc4)CC3)C2)cc1 814077 CNLLNBQGTCIFKL-JOCHJYFZSA-N 456.608 3.577 0 50 JHAA COc1ccc(S(=O)(=O)N(Cc2ccccc2)c2ccccc2C(=O)N2CCOCC2)cc1 843118 XCLYFUTXCMQKKS-UHFFFAOYSA-N 466.559 3.563 0 50 JHAA CCc1ccc(NC(=O)[C@H](OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)C(=O)O)cc1 1786947 BMRBVRCSVFQNPL-FGZHOGPDSA-N 461.470 3.723 0 50 JHAA CCn1ncc(/C=c2/sc3n(c2=O)[C@H](c2ccccc2)C(C(=O)Nc2ccccc2C)=C(C)N=3)c1C 2797187 FCDOTEYNRFMNGN-XSZPGNIMSA-N 497.624 3.707 0 50 JHAA CCCNS(=O)(=O)c1ccc(CCC(=O)Nc2ccc(I)cc2)cc1 2857385 ATSCQVBVKCIMPQ-UHFFFAOYSA-N 472.348 3.551 0 50 JHAA CCN(CC)C(=O)c1sc(NC(=S)Nc2ccsc2C(=O)OC)c(C(=O)OC)c1C 2858459 FFBBIVIJSXIWPM-UHFFFAOYSA-N 469.610 3.982 0 50 JHAA CS(=O)(=O)N(CC(=O)NCCSCc1ccco1)c1ccc(Oc2ccccc2)cc1 2992969 ACSWKTINQKBDGE-UHFFFAOYSA-N 460.577 3.888 0 50 JHAA COc1ccc(C[C@@]2(CCC(=O)N3CCC[C@@H](C(=O)Cc4ccccc4)C3)CCC(=O)N2)cc1OC 11787292 YCLPRWFERUFUHI-BTYSJIOQSA-N 492.616 3.726 0 50 JHAA COc1ccc(CN(C[C@@H]2CCCO2)C(=O)CCn2ccc(C)n2)cc1OCc1ccco1 12037171 CMNADMDRYHYWKJ-NRFANRHFSA-N 453.539 3.970 0 50 JHAA COc1ccc(CCN2C(=O)N[C@](C)(C3CCN(C(=O)Cc4ccc(SC)cc4)CC3)C2=O)cc1 12041722 SZJHJMVPHKWJLA-HHHXNRCGSA-N 495.645 3.751 0 50 JHAA COCC(=O)Nc1cnn(-c2cccc(C(=O)N3CCC[C@@H](COc4ccccc4F)C3)c2)c1 12148870 BIUBGPQFTKHDLY-GOSISDBHSA-N 466.513 3.528 0 50 JHAA CCc1nc2cc(C(=O)NCc3cn4c(n3)SCC4)cc(NC(=O)c3ccccc3OC)c2n1C 12151331 DCRYRPXBEYZLPM-UHFFFAOYSA-N 490.589 3.629 0 50 JHAA COCCN1C(=O)C[C@@](CC(=O)N2CCCC[C@H]2c2ccccn2)(c2ccccc2Cl)C1=O 12453193 SHXCKXBFNXYRRD-OFVILXPXSA-N 469.969 3.522 0 50 JHAA COc1cccc(Cn2nc(C(=O)NC3CC3)c3c2CCN(Cc2cc4c(cc2Cl)OCO4)C3)c1 14749678 IYKYMZGIFVNXSB-UHFFFAOYSA-N 494.979 3.773 0 50 JHAA CN(Cc1cscn1)C(=O)c1nn(CC2CC2)c2c1CN(C(=O)c1cccc(Cl)c1)CC2 14754867 WQIJJEXHELWGHO-UHFFFAOYSA-N 469.998 3.874 0 50 JHAA Cc1ccc([C@H]2Cn3cnc(C(=O)N4CCC(C(=O)NCc5cc(F)ccc5F)CC4)c3CO2)cc1 169758946 VEBOBSLCHKEFHF-XMMPIXPASA-N 494.542 3.910 0 50 JHAA O=C(Cc1ccc2c(c1)OCO2)N1CCCOc2cccc(c2)CC[C@@H]2CCCCN2C(=O)C1 1857704012 ZVHWVCUGVCRHCC-QFIPXVFZSA-N 464.562 3.583 0 50 JHAA Cc1ccc(NC(=O)c2sc3ncn(CC(=O)N4CCC(C)CC4)c(=O)c3c2C)c(C)c1 936975 PIWPWPRIAUFYDF-UHFFFAOYSA-N 452.580 3.894 0 50 JHAA COc1ccc(N(CC(=O)NCCSCc2c(F)cccc2Cl)S(C)(=O)=O)cc1Cl 2815388 GDBJIRMCBWQFDW-UHFFFAOYSA-N 495.425 3.957 0 50 JHAA Cc1cc(C)n(CCN2C(=O)c3cccc(N4CCN(C5C6CC7CC(C6)CC5C7)CC4)c3C2=O)n1 11790446 GENQHELLNQYAAT-UHFFFAOYSA-N 487.648 3.743 0 50 JHAA COCCO[C@H]1[C@H](NC(=O)C(C)C)c2ccccc2C12CCN(Cc1cccc(O)c1)CC2 11840889 VHXFAWIBBBIXPQ-RPBOFIJWSA-N 452.595 3.785 0 50 JHAA COc1ccc(Cl)cc1NC(=O)CSc1nc2c(=O)[nH]cnc2n1-c1ccc(C)cc1 12462115 DTGXGLVQNXYEJC-UHFFFAOYSA-N 455.927 3.810 0 50 JHAA biogenic,in-vitro CC(C)Cn1cc(C(=O)NC2CCCC2)c(=O)c(C(=O)N[C@H](c2cccnc2)C(F)(F)F)c1 14978875 FVSJUVPKGCASGC-HXUWFJFHSA-N 464.488 3.605 0 50 JHAA CC(C)C[C@@H](NC(=O)c1ccco1)c1nnc2n1CCN(Cc1cc3c(cc1Cl)OCO3)CC2 14987592 ZPZSKNHYTJSFBK-GOSISDBHSA-N 485.972 3.829 0 50 JHAA COc1cccc(OC[C@@H]2CCCN(C(=O)CC[C@]3(Cc4ccccc4)CCC(=O)N3)C2)c1 15000050 PKSICHFLBAZVAW-AMGIVPHBSA-N 450.579 3.984 0 50 JHAA COc1ccc(CCn2cc(C(=O)NCc3ccc(C)o3)c(=O)c(C(=O)N3CCC(C)CC3)c2)cc1 15004216 HUEHPBIWOULECM-UHFFFAOYSA-N 491.588 3.803 0 50 JHAA Cc1ccc(C(=O)[C@H](C)OC(=O)c2ccc(N3C(=O)[C@@H]4[C@H]5C=C[C@@H]([C@@H]6C[C@H]56)[C@H]4C3=O)cc2)cc1 239128734 KRSNHIFJDNQGEF-CRRYGCDQSA-N 455.510 3.981 0 50 JHAA CCOC(=O)c1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H]2C[C@@H]3[C@@H]3[C@@H](c4ccccc4O)c4sc(=O)[nH]c4S[C@H]23)cc1 241738532 QYHXPBBRMBSVRE-FUDHMVDRSA-N 548.642 3.997 0 50 JHAA CCc1nnc(N(Cc2ccc(-n3cncn3)cc2)C2CC2)n1Cc1cccnc1OCC(F)(F)F 1875333498 XSVXDUWEDWCHGN-UHFFFAOYSA-N 498.513 3.975 0 50 JHAA Cc1cc(Br)cc(C)c1S(=O)(=O)Nc1nc(=Nc2cccc(Cl)c2)[nH][nH]1 2325842260 SJLWRWGMHGWWLO-UHFFFAOYSA-N 456.753 3.804 0 50 JHAA C[C@H](NS(=O)(=O)c1ccc(Br)cc1)C(=O)Nc1cccc(C(F)(F)F)c1 1065523 FBVOFAIUEIBFPP-JTQLQIEISA-N 451.264 3.773 0 50 JHAA COC(=O)c1cc(NC(=O)CSc2nnc(Cc3ccc(OC)cc3)n2C)ccc1Cl 1111373 RRHNXYFXHRBDCX-UHFFFAOYSA-N 460.943 3.585 0 50 JHAA COC(=O)c1ccccc1NC(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(OC)cc1 1154705 WKCGWHJTFPAWDS-UHFFFAOYSA-N 468.531 3.624 0 50 JHAA CCOc1ccc(Cn2cc(NS(=O)(=O)c3c(C)nn(C(F)F)c3C)cn2)cc1OCC 2805094 YCJSTBPUVVNMCM-UHFFFAOYSA-N 469.514 3.738 0 50 JHAA COc1cc(C(=O)N[C@@H](SC2=NCCS2)C(Cl)(Cl)Cl)cc(OC)c1OC 9972734 GARUZHOZSQBLCS-ZDUSSCGKSA-N 459.804 3.975 0 50 JHAA Cc1nc(N2CCC(C(=O)N3CC[C@@H]4CCCC[C@H]4C3)CC2)nc2cc(S(C)(=O)=O)ccc12 12282807 DZEUMRKZYLKEEL-ICSRJNTNSA-N 470.639 3.597 0 50 JHAA Cc1ccc2c(c1)CN(CC(=O)N(Cc1ccncc1)C[C@@H]1CCC(=O)N1)C[C@H](c1ccsc1)O2 14882683 ZJXRXLCOWWLACU-UKILVPOCSA-N 490.629 3.695 0 50 JHAA CCN(Cc1ccncc1)C(=O)c1cnn(-c2nccc(-c3ccc4c(c3)OCO4)n2)c1C1CC1 14981959 RODFPUIZWPDMEJ-UHFFFAOYSA-N 468.517 3.993 0 50 JHAA CN(Cc1ccco1)C(=O)c1cn(C[C@H]2CCCO2)cc(C(=O)NC2CCCCCCC2)c1=O 15004941 TUKMLPUBDABHGC-OAQYLSRUSA-N 469.582 3.735 0 50 JHAA COc1ccc([C@@H]2c3cc(OC)c(OC)cc3CCN2[C@@H]2CC(=O)N(c3ccccc3)C2=O)cc1 16512076 GNXPZTNCMQGVPS-YIXXDRMTSA-N 472.541 3.992 0 50 JHAA O=C(c1ccc(N2CCN([C@H]3CC(=O)N(c4ccc(F)cc4)C3=O)CC2)cc1)c1cccs1 101293853 PRYAPDAVJJNSRJ-NRFANRHFSA-N 463.534 3.572 0 50 JHAA O=C(COc1cccc2c1ccn2Cc1ccccc1)N1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O 253414484 XPXZDTOWQUEPMS-YADHBBJMSA-N 453.542 3.876 0 50 JHAA biogenic C[C@@H]1C[C@H]1c1cc(NC(=O)c2ccc(NS(=O)(=O)c3ccc4c(c3)OCCCO4)cc2)n[nH]1 490273279 LRRVYKRGUXLGPP-RDTXWAMCSA-N 468.535 3.748 0 50 JHAA COc1cccc([C@@H]2C[C@H](O)CN2C(=O)CCSCc2nc(O)c3c4c(sc3n2)CCC4)c1 1875309232 ZICALLKXAKIHJF-YJBOKZPZSA-N 485.631 3.852 0 50 JHAA O=C(CC[C@H]1NC(=O)N(c2ccc(Cl)c(Cl)c2)C1=O)Nc1c[nH]nc1-c1nccs1 2325851067 OJDZQKOKBGLVDX-GFCCVEGCSA-N 465.322 3.684 0 50 JHAA CCOC(=O)C1=CN(C[C@@H]2CCCO2)C=C(C(=O)OCC)C1c1ccc(OC)c(Br)c1 1066173 BGORDWFSOXZYIQ-INIZCTEOSA-N 494.382 3.930 0 50 JHAA CCOc1ccc(CCNC(=O)CSc2nnnn2-c2ccc(C)cc2C)cc1OCC 1080774 RSWPETPOVWELPA-UHFFFAOYSA-N 455.584 3.528 0 50 JHAA Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)Cc3ccc(Br)cc3)cc2)n1 1088659 CKLMNEQKVCKMIB-UHFFFAOYSA-N 461.341 3.530 0 50 JHAA CCn1cc(-c2cc(C(=O)N(C)Cc3c(Br)cnn3C)c3ccccc3n2)cn1 2808231 RQHQPZDONRKQSR-UHFFFAOYSA-N 453.344 3.886 0 50 JHAA COc1ccc([C@@H]2NC(=O)N[C@@](O)(C(F)(F)F)[C@H]2C(=O)c2ccc(Br)cc2)cc1 9183612 MEYUZTHDFLEREK-VKJFTORMSA-N 473.245 3.562 0 50 JHAA CN1CCC(N2C[C@H](Sc3ncccn3)C[C@H]2C(=O)N(C)Cc2cc3ccccc3s2)CC1 11813552 OUUFIUVPXZUOQC-YADHBBJMSA-N 481.691 3.979 0 50 JHAA CC(C)CCC(=O)N1CCC([C@@]2(Cc3ccc(F)cc3)NC(=O)N(C[C@@H]3CCCO3)C2=O)CC1 11998663 OLZDORVECPWHTR-BKMJKUGQSA-N 473.589 3.513 0 50 JHAA CN(Cc1nc2ccccc2s1)C(=O)C[C@]1(c2ccccc2)CC(=O)N(CCc2ccccn2)C1=O 12167231 HDHMMFCRNVIPHC-MUUNZHRXSA-N 498.608 3.979 0 50 JHAA COc1ccc(CN2C[C@@H](OCc3cccnc3)CN(Cc3cccn3-c3ccccn3)CC2=O)cc1 14531538 LNTXXPGPRATWOR-MHZLTWQESA-N 497.599 3.706 0 50 JHAA Cn1ccnc1CN1C[C@@H](COc2cccc(F)c2)C[C@@H](C(=O)NCCc2c[nH]c3ccccc23)C1 14542748 HNCHUUXMUWFZOU-RBBKRZOGSA-N 489.595 3.917 0 50 JHAA COc1ccc(CN2CCc3nnc(CNC(=O)c4c(F)cccc4F)n3CC2)c2ccccc12 14884128 SSOIDLFLAIEZSK-UHFFFAOYSA-N 477.515 3.706 0 50 JHAA CN(C(=O)c1ccccn1)[C@@H](Cc1ccccc1)C1CCN(C(=O)C[C@H]2NC(=O)c3ccccc32)CC1 14990732 MYWNLIFHSZDZKG-SXOMAYOGSA-N 496.611 3.878 0 50 JHAA O=C(c1ccc(F)cc1)N1CCC([C@@]2(c3cccnc3)NC(=O)N(CCc3cccs3)C2=O)CC1 14995922 KJPHLQTUHLWTIR-SANMLTNESA-N 492.576 3.824 0 50 JHAA COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)N3CCN(c4ccccc4F)CC3)cc2)cc1 16448546 KJXLXTAUVYHSBT-UHFFFAOYSA-N 483.565 3.622 0 50 JHAA O=C(c1ccc(N2CCN([C@@H]3CC(=O)N(c4ccc(F)cc4)C3=O)CC2)cc1)c1cccs1 16474323 PRYAPDAVJJNSRJ-OAQYLSRUSA-N 463.534 3.572 0 50 JHAA O=C1CNC(=O)N1CC(=O)N1N=C2/C(=C\c3ccc(F)cc3)CCC[C@@H]2[C@@H]1c1ccc(F)cc1 229475371 MZULIBLTJFKIGH-WIDBBSOASA-N 464.472 3.640 0 50 JHAA Cc1ccc(C)c(C(=O)COC(=O)c2cccc(N3C(=O)[C@@H]4[C@H]5C=C[C@@H]([C@@H]6C[C@H]56)[C@H]4C3=O)c2)c1 239174564 QFZLMPBGQWLBQJ-DYMUIKIZSA-N 455.510 3.901 0 50 JHAA Cc1ccc([C@@H]2CC(C(=O)N(C)CCN(C)C(=O)C3=NO[C@@H](c4ccc(C)cc4)C3)=NO2)cc1 2325719270 AUFSNQFZEWTXPA-PSWAGMNNSA-N 462.550 3.555 0 50 JHAA CCOC(=O)c1cc(Br)c(S(=O)(=O)NCc2conc2C(C)(C)C)cc1C 2325825818 DDPNTAKESNUMIH-UHFFFAOYSA-N 459.362 3.698 0 50 JHAA O=C1C[C@@H](c2ccccc2)NCCCCN(C(=O)c2cc(-n3cccn3)ccc2Cl)CCCN1 2356160399 QKFVHGMRTKRDSJ-DEOSSOPVSA-N 480.012 3.989 0 50 JHAA CCOc1ccc(NC(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1 832015 LOVASJFJGYUUEW-UHFFFAOYSA-N 484.574 3.932 0 50 JHAA CCOc1ccc(-n2c(SCC(=O)Nc3ccc4c(c3)OCO4)nnc2-c2cn(C)nc2C)cc1 1012001 BZMWEWFSUNZCBH-UHFFFAOYSA-N 492.561 3.834 0 50 JHAA Cc1cccc(NS(=O)(=O)c2cc(C(=O)Nc3ccccc3C(=O)N3CCOCC3)ccc2C)c1 2875592 NUDXZYITPPRJTL-UHFFFAOYSA-N 493.585 3.829 0 50 JHAA Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(C(N)=O)cc2)c2cccc(C(F)(F)F)c2)cc1 2980953 ARCPFNURFDYHCF-UHFFFAOYSA-N 491.491 3.947 0 50 JHAA CCOC(=O)c1ccc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(OC)c(Cl)c3)C2)cc1 9974690 HPZHCHIBIQWCRT-INIZCTEOSA-N 480.970 3.565 0 50 JHAA Cn1c([C@H]2CCCO2)nc2cc(NC(=O)CC3CCCC3)cc(C(=O)NCCCn3ccnc3)c21 11789546 HBVUWVUVWCKXFG-JOCHJYFZSA-N 478.597 3.960 0 50 JHAA COc1cccc(C[C@@H](C2CCN(C(=O)[C@@H]3CC=CCC3)CC2)N(C)C(=O)c2ccn(C)n2)c1 11909438 SMMHTJMWMCWSLW-RDGATRHJSA-N 464.610 3.707 0 50 JHAA Cc1ncc2c(c1CNC(=O)c1cccs1)CCN(C(=O)[C@H]1CC(=O)OC13CCCCC3)C2 12122233 WNWINGYITNHANU-HXUWFJFHSA-N 467.591 3.532 0 50 JHAA CC[C@@]1(C2CCN(Cc3ccc(F)c(OC)c3)CC2)NC(=O)N(C[C@H]2COc3ccccc3O2)C1=O 12191188 UTMKMXBDLQIHPB-DCFHFQCYSA-N 497.567 3.587 0 50 JHAA Cc1ccccc1[C@]1(CC(=O)N2CCC[C@H]2c2nccs2)CC(=O)N(Cc2ccncc2)C1=O 12247435 HGYUAIYHRSBHGQ-LVXARBLLSA-N 474.586 3.797 0 50 JHAA COc1ccc(CCNC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccc(F)cc2)cc1 13371837 IXPDFJCCDHCSHE-UHFFFAOYSA-N 456.539 3.697 0 50 JHAA CC1=NN(C(=O)c2ccc(COc3ccc(I)cc3)o2)[C@@](O)(C(F)F)C1 13958440 FUECOFNDZLKOJF-KRWDZBQOSA-N 476.217 3.639 0 50 JHAA COc1cccc(-c2cc(C(=O)N(C)[C@H](C)c3nccs3)cc(-n3cnnn3)c2)c1OC 14994547 BLPBWUGQGWKHRW-CQSZACIVSA-N 450.524 3.636 0 50 JHAA COc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C/c4c[nH]c5ccccc45)c(=O)n32)cc1 16607020 QDVYARUYXZOGSH-LYRGBEMXSA-N 487.581 3.677 0 50 JHAA Cc1ccc(S(=O)(=O)NC[C@H]2CC[C@H](C(=O)NCCc3c[nH]c4ccccc34)CC2)cc1 245254888 DGMQMUQZIRZDEU-MXVIHJGJSA-N 453.608 3.920 0 50 JHAA COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc3c(c2)OCCO3)c2ccc(Cl)cc2)cc1 785347 OKAHYSYDOYXRDR-UHFFFAOYSA-N 488.949 3.954 0 50 JHAA COc1ccccc1N1CCN(C(=O)c2ccc(CN(c3ccccc3)S(C)(=O)=O)cc2)CC1 839557 ZGNCUSDZMMYSIC-UHFFFAOYSA-N 479.602 3.624 0 50 JHAA COc1ccc(CCNC(=O)Cn2cnc3sc4c(c3c2=O)CC[C@H](C(C)(C)C)C4)cc1OC 1787529 MUDYNGKUHVPJSQ-KRWDZBQOSA-N 483.634 3.985 0 50 JHAA CCn1c(CC(=O)Nc2ccc(OC)cc2)nnc1SCC(=O)Nc1cc(Cl)ccc1OC 2867015 WVNYIARJGNCUGG-UHFFFAOYSA-N 489.985 3.881 0 50 JHAA O=C(O)c1ccc(S(=O)(=O)c2ccc3c(c2)C(=O)N(c2ccc(Br)cc2)C3=O)cc1 6073034 VYBBHEQQVRDNBN-UHFFFAOYSA-N 486.299 3.781 0 50 JHAA COc1ccc(C(=O)Nc2ccccc2C(=O)OCc2cc(=O)n3nc(C4CC4)sc3n2)cc1 8607521 LGINGEPNZMGIAL-UHFFFAOYSA-N 476.514 3.646 0 50 JHAA CN1C(=O)c2cccc3c(S(=O)(=O)Nc4cccc(I)c4)ccc1c23 8834384 JUQKOLANAWFJBD-UHFFFAOYSA-N 464.284 3.835 0 50 JHAA O=C(Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1)[C@@H]1CC(=O)N(c2ccc(Cl)cc2)C1 9226923 TWIWVTXQUIQJIU-QGZVFWFLSA-N 475.998 3.896 0 50 JHAA O=C(CCC1CCCCC1)N1CCC([C@@]2(c3ccccn3)NC(=O)N(C[C@H]3CCCO3)C2=O)CC1 12247893 QLYPDVSYVWJSGF-AMGIVPHBSA-N 482.625 3.607 0 50 JHAA COC(=O)c1c(NC(=O)[C@@H]2CCCO2)c2cc(N[C@@H](C)C(C)(C)O)cnc2n1Cc1ccccc1 14532194 URRBLYXXMGMQTC-JXFKEZNVSA-N 480.565 3.560 0 50 JHAA CCOC(=O)c1c(NC(=O)CN2CCN(Cc3ccccc3F)CC2)sc2c1CC(C)(C)OC2 19950223 WGMOBCTXNUIWAT-UHFFFAOYSA-N 489.613 3.672 0 50 JHAA COC(=O)c1cccc(NC(=O)N[C@H]2CCN(c3ccnc(Nc4ccc(F)cc4)n3)C2)c1 45321946 LLVPDBRSUHNJQQ-IBGZPJMESA-N 450.474 3.546 0 50 JHAA COc1ccc(Cc2noc(CN3CCN(c4nc5ccccc5s4)CC3)n2)cc1OC 55054068 ZHWYXMOYIOQWHL-UHFFFAOYSA-N 451.552 3.610 0 50 JHAA COC(=O)c1ccc(N2C(=O)C[C@@H](N(Cc3ccco3)C(=S)Nc3ccccc3)C2=O)cc1 105393599 OSTSBLHRPJNXNQ-HXUWFJFHSA-N 463.515 3.597 0 50 JHAA O=C1[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1c1ccc(OS(=O)(=O)c2ccc(Br)cc2)cc1 239174409 PZCLONLQPRLFED-MBZVMHRFSA-N 474.332 3.528 0 50 JHAA Cc1ccc(-n2nc(C(=O)Nc3ccccc3-n3ncc4c(O)ncnc43)c3c2CCC3)c(F)c1 409806929 VXYCIFLFCFVMIE-UHFFFAOYSA-N 469.480 3.895 0 50 JHAA O=C(CCCc1cn(CN2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)c2ccccc12)N1CCCC1 1772492574 SGHORJXQNMSUIW-FYYLOGMGSA-N 458.606 3.825 0 50 JHAA O=C1CN(Cc2cc3ccccc3s2)CCCNC(=O)c2cc(Cl)ccc2OCCN1 1857708981 WZKGYCLPVLUUHD-UHFFFAOYSA-N 457.983 3.685 0 50 JHAA Cc1cc(C)c(C)c(S(=O)(=O)Nc2ccccc2C(=O)N2CCC[C@@H](c3cc[nH]c(=N)n3)C2)c1C 1875382517 DZBULBROCOIFRG-HXUWFJFHSA-N 493.633 3.943 0 50 JHAA COc1cccc(C(=O)Nc2nnc(CCS(=O)(=O)c3ccc(Br)cc3)s2)c1 866170 ORVYMFVHDIRMLG-UHFFFAOYSA-N 482.381 3.578 0 50 JHAA O=C(CN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccccc1)NCCSc1ccccc1 2140552 ZXLXXPIRRDVHDP-UHFFFAOYSA-N 484.599 3.562 0 50 JHAA COc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(C)cc3)C2=O)ccc1O[C@@H](C)C(=O)O 2815247 NDYDPTKRGKPIDZ-KVMVOAJRSA-N 470.503 3.531 0 50 JHAA COc1ccc(CC(=O)N[C@H](C)c2nnc(SCC(=O)Nc3ccc(Cl)cc3C)n2C)cc1 2866997 FOSZFKNFDRXQIM-OAHLLOKOSA-N 488.013 3.936 0 50 JHAA COc1ccc(OC)c(N(CC(=O)NCc2ccc(C)cc2)S(=O)(=O)c2ccccc2)c1 2978642 FAVLQXLNRHTUCG-UHFFFAOYSA-N 454.548 3.524 0 50 JHAA CC(=O)N[C@@H]1c2ccccc2C2(CCN(C(=O)c3csc(C)n3)CC2)[C@H]1OCc1ccccn1 12098328 ICKBJRSUHMJOTA-RPWUZVMVSA-N 476.602 3.797 0 50 JHAA CN1C(=O)C[C@@](CC(=O)N2CCCC[C@@H]2c2nccn2C)(c2ccc(-c3ccccc3)cc2)C1=O 12150880 FFHKTSZCRLRIKF-QDPGVEIFSA-N 470.573 3.858 0 50 JHAA COc1ccc(C[C@@]2(CCC(=O)N[C@@H](c3ccccn3)C(F)(F)F)CCC(=O)N2)c(F)c1 14886382 VQSPQSHXZQTCNU-LEWJYISDSA-N 453.436 3.621 0 50 JHAA CCOC(=O)N1CCC(NC(=O)[C@@H]2CC23CCN(C(=O)Cc2cccc(C(F)(F)F)c2)CC3)CC1 14982450 SXXBEEWRHPVDBU-FQEVSTJZSA-N 495.542 3.614 0 50 JHAA COC(=O)c1c(S(=O)(=O)Nc2ccc(F)c(F)c2)sc2c1CCN(C(=O)c1ccccc1)C2 14997720 IMZCVWTVZZXTRS-UHFFFAOYSA-N 492.525 3.812 0 50 JHAA Cc1ccc(C(=O)[C@H](C)OC(=O)c2cccc(N3C(=O)[C@@H]4[C@H]5C=C[C@@H]([C@@H]6C[C@H]56)[C@H]4C3=O)c2)cc1 239073213 GTEXEEMYKBKWRB-CRRYGCDQSA-N 455.510 3.981 0 50 JHAA CC(=O)NCCN(Cc1ccc(C)s1)c1nnc(C)n1Cc1ccc(OC(F)F)c(F)c1 1750052480 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3.898 0 50 JHAA O=C1CC[C@](CCC(=O)N2CCC[C@@H](C(=O)c3cccnc3)C2)(Cc2ccc(Cl)cc2)N1 12201926 SYZQIDLEMRNDIS-NLFFAJNJSA-N 453.970 3.828 0 50 JHAA CCc1nc(C)c(CN2CCC3(CC2)C(=O)N(CC(C)C)C(=O)N3CCc2ccc(OC)cc2)[nH]1 14532613 IHULUBROZWJCFR-UHFFFAOYSA-N 481.641 3.787 0 50 JHAA COc1ccc(Cl)cc1S(=O)(=O)N1CC[C@H]2[C@H](CCC(=O)N2CCc2cccc(F)c2)C1 14880252 LLIRDNKEQKBLHU-XLIONFOSSA-N 480.989 3.732 0 50 JHAA Cc1c(C(=O)N2CCC(O)(c3ccc(Cl)cc3)CC2)sc2ncnc(N[C@@H]3CCOC3)c12 15068694 CEJHGDASEZBMBY-QGZVFWFLSA-N 472.998 3.978 0 50 JHAA Cc1ccsc1C(=O)N1CCCC[C@@H]1CCOc1ccc(CN2CCN(C=O)CC2)cc1 19866585 ZQHQDNFNRZLGFE-JOCHJYFZSA-N 455.624 3.794 0 50 JHAA COC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)OCc1ccccc1 19891977 MAQZEXAYKQZIDQ-PKTZIBPZSA-N 465.550 3.709 0 50 JHAA Cc1c(C(=O)N2CCC(N3CCOCC3)CC2)sc2ncnc(NC[C@H]3C[C@@H]4C=C[C@H]3C4)c12 20255832 MZYIPUAACLZYDZ-CEXWTWQISA-N 467.639 3.561 0 50 JHAA Cc1cc(C(=O)N2CCCCC2)c2c(=O)n(Cc3ccc(F)cc3)c(=O)n(-c3ccccc3)c2n1 20345135 YIADIOSRSQUTSI-UHFFFAOYSA-N 472.520 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3.524 0 50 JHAA COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)N[C@@H](C)c2ccccc2)cc1 2899346 NLKNAPMHCDGAEQ-FQEVSTJZSA-N 452.576 3.806 0 50 JHAA CO[C@@H]1O[C@H](COC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1 8647945 XJKNQPQTQXKNOC-QSGNWFJVSA-N 476.481 3.666 0 50 JHAA biogenic,in-vitro COc1ccc(CCN(C(=O)c2cccc(F)c2)[C@@H]2CC(=O)N(c3ccc(F)cc3)C2=O)cc1 8664585 KHEVSFPAFKJACE-HSZRJFAPSA-N 464.468 3.990 0 50 JHAA Cc1ccccc1-c1ccc(CN2CCc3nnc(CCNC(=O)c4ccoc4)n3CC2)cc1 14981098 WJDAKOXKBBQKFE-UHFFFAOYSA-N 455.562 3.877 0 50 JHAA O=C1C[C@@H](N2CCC(c3nc4ccccc4[nH]3)CC2)C(=O)N1c1ccc(Br)cc1 15307356 WTACKLVAAUGWTN-LJQANCHMSA-N 453.340 3.837 0 50 JHAA COC(=O)[C@@]1(Cc2ccccc2)N[C@H](c2ccc(Cl)cc2)[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]21 221541294 BPYZIYVNRNZOGH-MUCKBHKGSA-N 488.971 3.940 0 50 JHAA Cc1ccc2nc3c(cc2c1)C[C@]1(C(=O)NC(=O)N(Cc2ccccc2)C1=O)[C@H]1C[C@@H](C)CCN31 227077877 IKPNHQIOFCEZNE-OIIQBSKFSA-N 468.557 3.969 0 50 JHAA CC1CCN(C[C@@H]2CCCN(C(=O)c3ccc(S(=O)(=O)N4CCCC[C@H]4C)cc3)C2)CC1 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LOBGEPIEIQRVJY-KRWDZBQOSA-N 482.338 3.668 0 50 JHAA O=C(c1cc(Br)cc(-n2cnnn2)c1)N1CCCC[C@H]1c1nc(-c2ccccc2)no1 1875340903 YLKIBRROPDTUFG-SFHVURJKSA-N 480.326 3.842 0 50 JHAA CC(C)[C@@H](C(=O)N1CC[C@@H](n2cnc3ccccc3c2=O)C1)n1cnc2cc(F)c(F)cc21 2325829821 SWHAEDQDELSACJ-QRQCRPRQSA-N 451.477 3.695 0 50 JHAA CC(=O)Oc1cc(C(=O)Nc2ccc3c(c2)OCO3)cc(C(=O)Nc2ccc3c(c2)OCO3)c1 1177748 CZNJIHDPBQYLKO-UHFFFAOYSA-N 462.414 3.574 0 50 JHAA CCn1c(SCC(=O)Nc2nccs2)nnc1[C@@H](C)NC(=O)c1ccc(Cl)cc1 2146161 KLACHMYYTGMEEA-LLVKDONJSA-N 450.977 3.630 0 50 JHAA Cc1ccc(-c2nc(S(=O)(=O)c3ccc(Br)cc3)c(SCC(N)=O)o2)cc1 2460993 WMEVSDIBWGPGDW-UHFFFAOYSA-N 467.366 3.823 0 50 JHAA CCn1ncc(Br)c1CN(C)C(=O)CCn1nc(C(F)(F)F)c(Cl)c1C 2732827 AFARDSQRCCKDOK-UHFFFAOYSA-N 456.694 3.891 0 50 JHAA CN1C(=O)C[C@](CC(=O)N2CCC(Oc3cccc(Cl)c3)CC2)(c2cccc(F)c2)C1=O 11999420 NTWVBRMFBVVJDF-DEOSSOPVSA-N 458.917 3.566 0 50 JHAA CCOC(=O)N1CCN(C(=O)[C@@H]2CC23CCN(Cc2nc(-c4ccccc4)cs2)CC3)CC1 12038356 OOPJPIFGNYGUIO-FQEVSTJZSA-N 468.623 3.713 0 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O=C1CC[C@@](c2ccccc2)(C2CCN(Cc3ccc(I)cc3)CC2)C(=O)N1 26006228 WJLRTFJPHDSXAF-HSZRJFAPSA-N 488.369 3.878 0 50 JHAA CCNC(=O)CCC/C=C\C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1/C=C/[C@@H](O)CCc1cccc(Cl)c1 64859290 QKTIKSYKYXARLV-JZFYYOKZSA-N 450.019 3.800 0 50 JHAA in-vitro O=C(CCS[C@H]1CC(=O)N(c2ccccc2)C1=O)Nc1ccc(I)cc1 101160306 YVCVHFOFPJOLOC-INIZCTEOSA-N 480.327 3.685 0 50 JHAA Cc1cc(OC(=O)[C@@H]2CC(=O)N(c3ccc(Cl)cc3)C2)ccc1N1C(=O)[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O 239165341 NZOIRDAUIMFJBO-YSWUJHBYSA-N 490.943 3.918 0 50 JHAA COc1ccc(NC(=O)[C@@H]2CCCN2C(=O)[C@H](n2cc(CN3CCC(C)CC3)nn2)C(C)(C)C)cc1 1875362607 MLKFFMXIEQAFRV-ZEQRLZLVSA-N 496.656 3.736 0 50 JHAA CC(=O)Nc1ccc(N(C[C@@H](O)Cn2c3ccccc3c3ccccc32)S(C)(=O)=O)cc1 883113 PKMQNYDZVVSEQH-FQEVSTJZSA-N 451.548 3.580 0 50 JHAA Cc1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2CCn2cc(Cl)cn2)cc1 2733913 ATHLUWBHSZYBRS-UHFFFAOYSA-N 453.955 3.986 0 50 JHAA CCN(CC)CCOC(=O)c1ccc(NC(=O)CN2C(=O)S/C(=C\c3ccccc3)C2=O)cc1 8714580 AXBKJVZYNIYCEX-PGMHBOJBSA-N 481.574 3.860 0 50 JHAA COC(=O)C1=C(C)N=c2s/c(=C/c3ccc(Cl)cc3)c(=O)n2[C@@H]1c1ccccc1Cl 8838251 ZMJFRQFDKXLYLS-GTENMVSRSA-N 459.354 3.715 0 50 JHAA CCOc1ccc(NC(=O)CSc2nnc([C@@H](C)NC(=O)c3ccc(OC)cc3)n2CC)cc1 9262017 XYJFUYCDJIXHGA-MRXNPFEDSA-N 483.594 3.927 0 50 JHAA CC[C@@H]1CN(C(=O)N2CCC(C(=O)NCCc3ccccc3OC)CC2)c2ccccc2O1 9406057 IFPWHBRWQRRVEY-OAQYLSRUSA-N 451.567 3.864 0 50 JHAA COCc1ccc(C(=O)NCc2c(C)ncc3c2CCN(C(=O)c2cc(F)c(F)cc2F)C3)o1 11790511 BSCMMTJECYKNJG-UHFFFAOYSA-N 473.451 3.675 0 50 JHAA O=C(COc1ccc(Cl)cc1)N1CCC2(CC1)C[C@H]2C(=O)N1CCN(c2ccccc2)CC1 11880730 CXHNTZSIJPNUNB-QHCPKHFHSA-N 467.997 3.696 0 50 JHAA COc1cccc(C[C@H](C2CCN(C(=O)[C@H]3CC=CCC3)CC2)N(C)C(=O)c2ccn(C)n2)c1 11909436 SMMHTJMWMCWSLW-WIOPSUGQSA-N 464.610 3.707 0 50 JHAA CN(CCc1ccccc1)C(=O)C1CCN(c2cccc3c2C(=O)N(Cc2cccnc2)C3=O)CC1 11913660 ZIYHORIHDIJUMC-UHFFFAOYSA-N 482.584 3.795 0 50 JHAA COc1ccc(Cn2cnc3sc4c(c3c2=O)CC[C@H](NCCCn2nc(C)cc2C)C4)cc1 12451042 XHLRUEHCACVPJU-FQEVSTJZSA-N 477.634 3.865 0 50 JHAA COCC(=O)Nc1cc(C(=O)N[C@@H](C)Cc2ccccn2)cc2ncn(CCc3ccccc3)c12 12726992 JKGNBNVUZXXMDR-IBGZPJMESA-N 471.561 3.620 0 50 JHAA COc1ccc(CNC(=O)c2nn(Cc3ccccn3)c3c2CN(Cc2ccc(OC)cc2)CC3)cc1 14742093 ZTBAJEIWGFQAQZ-UHFFFAOYSA-N 497.599 3.832 0 50 JHAA Cc1cccc(C(=O)N2CCC([C@]3(c4ccccn4)NC(=O)N(CCc4cccs4)C3=O)CC2)c1 14888326 VRSGIJBAESOEDL-HHHXNRCGSA-N 488.613 3.994 0 50 JHAA COC(C)(C)CN1C(=O)c2cccc(N3CCC[C@H](C(=O)N(C)CCc4ccccc4)C3)c2C1=O 14997275 GITQIJKNZWDRHC-NRFANRHFSA-N 477.605 3.625 0 50 JHAA COc1cc(C)c(CN[C@H]2C[C@@H](C(=O)NCCc3ccccc3F)N(CC(C)C)C2)cc1C 20451965 FWVSKEXUZRIWRL-ZCYQVOJMSA-N 455.618 3.999 0 50 JHAA CCCOc1ccc(N2C(=O)C[C@@H](N3CCN(c4nc5ccccc5s4)CC3)C2=O)cc1 20512477 WKPILFNLXTYRAN-HXUWFJFHSA-N 450.564 3.539 0 50 JHAA CC(C)OC(=O)c1ccc(NC(=O)[C@H](Cc2ccccc2)N2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1 101317614 OSNKZCQBNGQVSR-HRKPPWRHSA-N 472.541 3.609 0 50 JHAA O=C(c1cc(-c2ccc(F)cc2)on1)N(Cc1ccc(Br)o1)[C@H]1CCS(=O)(=O)C1 1775975595 DJIHERJRCUQBEM-AWEZNQCLSA-N 483.315 3.666 0 50 JHAA CC(C)(C)OC(=O)NC[C@@H]1CCCC[C@H]1NC(=O)N1CCC(NC(=O)NC2CCCCC2)CC1 1875342032 UQHIDDVBCFHTHI-GHTZIAJQSA-N 479.666 3.876 0 50 JHAA COc1ccc(NC(=O)N[C@H]2CCN(c3cc(C(F)(F)F)nc(-c4ccncc4)n3)C2)cc1 1875389482 QEHHFAAFUSBJTM-INIZCTEOSA-N 458.444 3.966 0 50 JHAA CC(=O)Nc1ccc(S(=O)(=O)N(CCO)C(=O)[C@@H](CC(C)C)c2ccc(Cl)cc2)cc1 2325841797 GLDSFRAJYYMHLP-NRFANRHFSA-N 466.987 3.638 0 50 JHAA Cc1nc(-c2cccc(NS(=O)(=O)c3c(Br)cc4nc(O)oc4c3Cl)c2)n[nH]1 2325870651 JFTORKAOPFTMPT-UHFFFAOYSA-N 484.719 3.844 0 50 JHAA O=C(COC(=O)[C@H]1CC(=O)N(Cc2ccccc2Cl)C1)c1ccc(Br)cc1 1147881 DQGWFUSCXOQMIV-HNNXBMFYSA-N 450.716 3.877 0 50 JHAA Cc1c(NC(=S)N[C@@H](NC(=O)C(C)(C)C)C(Cl)(Cl)Cl)c(=O)n(-c2ccccc2)n1C 8829302 RMWDNAIMTYOKOR-OAHLLOKOSA-N 492.860 3.629 0 50 JHAA Cc1ccc2c(C)nc(NC3=N[C@H](C(=O)Nc4ccc(Cl)c(Cl)c4)CC(=O)N3)nc2c1 9059080 QIBUBIKEVBNENC-KRWDZBQOSA-N 457.321 3.849 0 50 JHAA O=C(c1cccc(C(F)(F)F)c1)N1CCC2(CC1)C[C@@H]2C(=O)N1CCN(c2ccccn2)CC1 11787341 SPJICRHZVPVQBH-HXUWFJFHSA-N 472.511 3.692 0 50 JHAA C[C@H](c1ccccn1)N(C)C(=O)c1cc(NCc2ccc3c(c2)CCO3)cc(S(=O)(=O)N(C)C)c1 14530344 RHESVVXUTAVZIY-GOSISDBHSA-N 494.617 3.712 0 50 JHAA Cn1nc(C(=O)N2CCCCCC2)c2c1CC[C@H](N1CCN(c3ccccc3Cl)CC1)C2 14743071 NTCDAUXFYDGMIE-IBGZPJMESA-N 456.034 3.769 0 50 JHAA Cc1csc([C@H](C)N(C)C(=O)C[C@]2(c3ccccc3C)CC(=O)N(Cc3cccnc3)C2=O)n1 14887966 QIPRGWHYKCSCTP-AFMDSPMNSA-N 476.602 3.962 0 50 JHAA CCOC(=O)c1ccc(N2C(=O)C[C@@H](N3CCN(c4ccnc5cc(Cl)ccc45)CC3)C2=O)cc1 18220202 JYDWJAXWSGOTRZ-HSZRJFAPSA-N 492.963 3.519 0 50 JHAA CCOC(=O)c1ccc(N2C(=O)C[C@@H](N3CCN(C(c4ccccc4)c4ccccc4)CC3)C2=O)cc1 20025924 VHDJCSXHRFTEAG-AREMUKBSSA-N 497.595 3.902 0 50 JHAA Cc1cc(=O)c(C(=O)NCCN2CCOCC2)c2n1-c1ccccc1S[C@H](c1ccsc1)C2 20600626 USJJOYPYVPGWSW-QHCPKHFHSA-N 481.643 3.659 0 50 JHAA CC1=C(C(=O)O[C@@H]2CCC[C@H](C)C2)[C@H](c2cc3c(cc2Br)OCO3)NC(=O)N1 239425645 UXTDAXHFIINMMW-NMOXLHADSA-N 451.317 3.928 0 50 JHAA Cc1cc(OC(=O)[C@H](Cc2ccccc2)N2C(=O)[C@H]3[C@H]4C=C[C@H]([C@H]3C2=O)[C@@H]2C[C@@H]42)cc2oc(=O)ccc12 239433493 XTQVWDUZNAMOQA-KMIMZQJSSA-N 495.531 3.671 0 50 JHAA biogenic COCCCN1C(=O)[C@@H]2[C@@H](C(=O)c3cccs3)N3c4ccc(C)cc4C(C)=C[C@H]3[C@@H]2C1=O 245255424 HQHONMSTDOVYEZ-QESAQDPVSA-N 450.560 3.551 0 50 JHAA Cc1ccc(CNC(=O)C2CCN(C(=O)NCc3cccnc3OCC(F)(F)F)CC2)cc1F 499853963 ADBRKESLLQCSRF-UHFFFAOYSA-N 482.478 3.708 0 50 JHAA O=C(N[C@@H]1CCCN(C(=O)c2coc3c(F)c(Cl)ccc23)C1)c1occc1CN1CCOCC1 2325827771 QCDATIQOSVCVCQ-MRXNPFEDSA-N 489.931 3.685 0 50 JHAA Cc1ccc2[nH]c(C(=O)N3CC[C@@H]([C@H]4CCCN4C(=O)c4cnc5n[nH]c(C)c5c4)C3)cc2c1 2332239516 BJTAVENOVFUAAR-UZUQRXQVSA-N 456.550 3.823 0 50 JHAA CCOC(=O)c1ccc(NC(=S)NC(=O)c2cccc(I)c2)cc1 724574 NKWYUAVGTKRGSJ-UHFFFAOYSA-N 454.289 3.595 0 50 JHAA Cc1ccc(C)c(N2CCN(S(=O)(=O)c3ccc4c(c3)C[C@H](C)N4C(=O)C3CC3)CC2)c1 9117026 KDAVNIDACXQREK-IBGZPJMESA-N 453.608 3.502 0 50 JHAA COc1ccc(C[C@]2(CCc3ccccn3)C(=O)NC(=O)N(c3ccccc3C)C2=O)cc1OC 13153348 BUBWVRCWWRGNQX-HHHXNRCGSA-N 473.529 3.852 0 50 JHAA CCOC(=O)N1CCC(NC(=O)[C@H]2CC23CCN(C(=O)Cc2cccc(C(F)(F)F)c2)CC3)CC1 14982451 SXXBEEWRHPVDBU-HXUWFJFHSA-N 495.542 3.614 0 50 JHAA COc1ccccc1[C@H]1CCCN1C1CCN(c2ccc(C(=O)NCCN3CCOCC3)cc2)CC1 19217889 GXWLXNFSEKPBKR-HHHXNRCGSA-N 492.664 3.563 0 50 JHAA O[C@@H](CN1CCNCC1)Cn1c2ccc(Br)cc2c2cc(Br)ccc21 19535056 KUUJEXLRLIPQQJ-HNNXBMFYSA-N 467.205 3.586 0 50 JHAA in-vitro O=C(Cc1ccc(F)cc1Cl)N1CCC2(CC1)C[C@H]2C(=O)N1CCN(Cc2ccccc2)CC1 19741716 FAIMDQWQEHGWFL-QHCPKHFHSA-N 484.015 3.995 0 50 JHAA O=C(c1cncs1)N(Cc1cc2ccc(F)cc2nc1N1CCC(O)CC1)C[C@@H]1CCCO1 20208841 GVQMIZLJDVEXPD-FQEVSTJZSA-N 470.570 3.613 0 50 JHAA C[C@H](c1nccs1)N1C(=O)c2cccc(N3CCN(Cc4ccc(F)cc4)CC3)c2C1=O 67561390 BGIYKYWEFDUDRM-MRXNPFEDSA-N 450.539 3.962 0 50 JHAA COc1ccc(OC)c(N(CC(=O)N[C@@H]2C[C@H]3CC[C@H]2C3)S(=O)(=O)c2ccc(C)cc2)c1 101238881 RIKUYYGPUOAXQU-BBTUJRGHSA-N 458.580 3.512 0 50 JHAA O=C(NC1CCCCCC1)C1CCN(C(=O)c2ncn3c2CO[C@H](c2ccccc2)C3)CC1 169758672 LKIQRTXOTYZFRS-QHCPKHFHSA-N 450.583 3.846 0 50 JHAA CC[C@@H]1Oc2cc([C@H](C)NC(=O)c3cccc(-c4cnc5nc(O)n(C)c5c4)c3)ccc2NC1=O 475227024 ARGAWFYKPINHHI-QKKBWIMNSA-N 471.517 3.941 0 50 JHAA NC(=O)[C@@H]1CCCC[C@@H]1NC(=O)c1cc(-c2ccccc2)nc2c1cnn2Cc1ccccc1 1875318539 RGRNHVPDIDZVLR-OFNKIYASSA-N 453.546 3.921 0 50 JHAA O=C(N[C@H]1CCN(c2cc(C(F)(F)F)nc(-c3ccncc3)n2)C1)N[C@@H]1CCc2ccccc2C1 1875389106 BYZWFPFRDVCLKN-UXHICEINSA-N 482.510 3.993 0 50 JHAA COc1ccc(OC)c(N(CC(=O)Nc2ccc3c(c2)OCO3)S(=O)(=O)c2ccc(C)cc2)c1 882620 SEXCGLQHIKTVRB-UHFFFAOYSA-N 484.530 3.575 0 50 JHAA CCN(CC(=O)Nc1ccc(I)cc1)S(=O)(=O)c1ccc(Cl)cc1 1076904 OLWBJQHNHQWWCS-UHFFFAOYSA-N 478.739 3.594 0 50 JHAA CCOc1ccc(CCNC(=O)CN2c3cccc4cccc(c34)S2(=O)=O)cc1OCC 1089539 IEFGCMSMBSSRDR-UHFFFAOYSA-N 454.548 3.505 0 50 JHAA O=C(Nc1ccc(I)cc1C(=O)N1CCOCC1)c1ccccc1Cl 1108336 FFJJXFIHZNBOCQ-UHFFFAOYSA-N 470.694 3.669 0 50 JHAA CCOC(=O)C1CCN(C(=O)CN(c2ccc(Cl)cc2C)S(=O)(=O)c2ccccc2)CC1 9434817 YCPADYFNGUWLHR-UHFFFAOYSA-N 478.998 3.645 0 50 JHAA C[C@@H](NC(=O)c1cn(C2CCCC2)cc(C(=O)N2CCCCC2)c1=O)c1nc2ccccc2[nH]1 11787742 PTVUYVLMMWUNFS-QGZVFWFLSA-N 461.566 3.957 0 50 JHAA Cc1c(CN2C(=O)c3cccc(N4CCC[C@@H](C(=O)NC5CCCCCC5)C4)c3C2=O)cnn1C 11909838 VSTFJIMZKSYGKA-LJQANCHMSA-N 477.609 3.580 0 50 JHAA COc1ccc(CN(C[C@H]2CCCO2)C(=O)c2cc3ncccn3n2)cc1OCc1ccco1 12192088 IRTLPSQQBYJGPG-LJQANCHMSA-N 462.506 3.731 0 50 JHAA COc1ccc(CN2CCc3c(cc(-c4ccncc4)c(=O)n3CCN3CCCCC3)C2)cc1 14740485 OGZCEWBHYQXBKI-UHFFFAOYSA-N 458.606 3.963 0 50 JHAA Cc1ccc(CNC(=O)c2cn(CCc3ccccn3)cc(C(=O)N[C@@H](C)c3ccco3)c2=O)cc1 14881371 FCUBEDGFYIOBPL-FQEVSTJZSA-N 484.556 3.808 0 50 JHAA CCOC(=O)C1CCN(C(=O)c2cnn(-c3ncc(C)c(-c4cccs4)n3)c2C2CC2)CC1 14969298 TZBLZBAHWKIJKA-UHFFFAOYSA-N 465.579 3.992 0 50 JHAA COCCNC(=O)[C@@H]1C[C@H](NCCC2=C(C)CCCC2(C)C)CN1C1Cc2ccccc2C1 20599977 NEFTVUPMOMMVCZ-OZXSUGGESA-N 453.671 3.866 0 50 JHAA O=C(COc1ccc(Cl)cc1Cl)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 20607950 SFIFMLLBZHJVSY-UHFFFAOYSA-N 463.770 3.559 0 50 JHAA O=C1[C@@H]2[C@@H]3CCCN3[C@@]3(C(=O)Nc4c(Cl)cccc43)[C@H]2C(=O)N1c1ccccc1C(F)(F)F 229893257 HLSPNFADZMSRRX-QNFHRHJVSA-N 475.854 3.790 0 50 JHAA CCOC(=O)[C@@H]1CC[C@@H]2[C@@H]3CC[C@]4(O)C[C@H](OC(C)=O)CC[C@]4(C(=O)OCC)[C@@H]3CC[C@@]12C 257350695 ZIIMDAITLACFPV-GDVLGNQRSA-N 464.599 3.798 0 50 JHAA CN(C)S(=O)(=O)c1cccc(NC(=S)N(CCc2ccccc2)Cc2cccnc2)c1 918718957 FEQWBRBPQUXBSI-UHFFFAOYSA-N 454.621 3.774 0 50 JHAA COc1cnc(C)cc1C(=O)N1CCCOc2cccc(c2)CC[C@@H]2CCCCN2C(=O)C1 1857705503 KCOAANPOHIQSAS-NRFANRHFSA-N 451.567 3.637 0 50 JHAA COC(=O)[C@H]1C[C@H](c2ccccc2)CN(C(=O)c2cccc(-c3cnc4nc(O)n(C)c4c3)c2)C1 1875261974 LAZFIPMHKOYCIW-VXKWHMMOSA-N 470.529 3.760 0 50 JHAA O=C(NCC[C@H]1CN(c2ncnc3n[nH]cc23)c2ccccc21)Nc1ccc2nnc(C3CC3)n2c1 1875288223 SQVUSVJRTPDNMY-INIZCTEOSA-N 480.536 3.720 0 50 JHAA Cc1nc(N2CCCC2)nc(O)c1CC(=O)OCC(=O)N1c2ccccc2CCc2ccccc21 2325709739 VKCJPJBULSWKEM-UHFFFAOYSA-N 472.545 3.640 0 50 JHAA CCOc1ccc(N2C[C@H](C(=O)Nc3ccccc3I)CC2=O)cc1 1139816 SRURNRAZCZWRTP-CYBMUJFWSA-N 450.276 3.682 0 50 JHAA CCOC(=O)c1c(NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)sc2c1CCC2 2800481 PCZMGLIBCRQPIB-AWEZNQCLSA-N 480.583 3.592 0 50 JHAA COC(=O)c1ccc(C(=O)OC)c(NC(=O)CSc2nnc(-c3ccccc3Cl)o2)c1 2866231 FCMKBRYDVZQXOL-UHFFFAOYSA-N 461.883 3.694 0 50 JHAA C[C@@H](Oc1ccccc1)C(=O)Nc1ccc(C(=O)OCc2cc(=O)n3nc(C4CC4)sc3n2)cc1 8607120 ICRSUNYNDCPUJS-OAHLLOKOSA-N 490.541 3.791 0 50 JHAA COc1ccc(CN(C[C@@H]2CCCO2)C(=O)c2n[nH]c3c2CCC3)cc1OCc1ccco1 11911635 HKQHEHJQFKUCHN-SFHVURJKSA-N 451.523 3.900 0 50 JHAA COc1ccc(CN(C)Cc2nnc(SCCOc3ccccc3)n2C)c(OC)c1OC 12149632 DPLYSAWYBUMUPZ-UHFFFAOYSA-N 458.584 3.644 0 50 JHAA COCC(=O)Nc1cc(C(=O)N2CCOc3ccccc3C2)c2c(c1)ncn2Cc1ccc(F)cc1 12242531 NDDLFOIJIRJQDK-UHFFFAOYSA-N 488.519 3.843 0 50 JHAA CNC(=O)c1cn(CCC(C)C)cc(C(=O)N2CC[C@@](O)(c3ccccc3)[C@H]3CCCC[C@H]32)c1=O 12332659 ZFYYWWADKAEMFZ-VYKTZEHYSA-N 479.621 3.547 0 50 JHAA CCNC(=O)c1cn(CCc2ccccc2)cc(C(=O)N[C@@H](C)c2ccccc2Cl)c1=O 14975861 WLMYYBVCQICHQG-KRWDZBQOSA-N 451.954 3.985 0 50 JHAA Cc1ccc2nc(-c3ccc(NC(=O)CN4CCN(C(=O)[C@@H]5CCCO5)CC4)cc3)sc2c1 16275458 ZCMJJNFDLDEWPB-NRFANRHFSA-N 464.591 3.533 0 50 JHAA O=C1C[C@H](N2CCN(Cc3ccc4c(c3)OCO4)CC2)C(=O)N1c1ccc(Oc2ccccc2)cc1 22801647 BCDAGBOBYRSDEX-DEOSSOPVSA-N 485.540 3.657 0 50 JHAA CCOC(=O)C1=C(CN2CCN(Cc3ccc(C)cc3)CC2)N(CC)C(=O)N[C@@H]1c1ccccc1 22909913 QZWFXRVZTROYNZ-AREMUKBSSA-N 476.621 3.716 0 50 JHAA COc1ccc([C@H]2c3cc(OC)c(OC)cc3CCN2[C@H]2CC(=O)N(c3ccccc3)C2=O)cc1 239306209 GNXPZTNCMQGVPS-HOFKKMOUSA-N 472.541 3.992 0 50 JHAA O=C(c1ccc2c(c1)OCO2)[C@@H]1[C@@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@H]2[C@@H]2c3ccccc3C=CN12 245240418 RIDLRYXCVLXCLQ-NGSHPTGOSA-N 482.467 3.953 0 50 JHAA C[C@]1(CCc2ccccc2)NC(=O)N(NC(=O)CN2CCCC[C@H]2c2nc3ccccc3s2)C1=O 252444241 XWKSZENLPJRBOL-RXFWQSSRSA-N 491.617 3.798 0 50 JHAA COc1cc2ncc(C(=O)N3CCCC4=C[C@H]5C[C@@H](CN6CCCC[C@H]56)[C@@H]43)c(O)c2cc1OC 263585964 OJSGVMBSSVKZEK-FKOKGDEBSA-N 463.578 3.993 0 50 JHAA biogenic Cc1cc(C(=O)N2CCC3(CC2)Cc2cccc(c2)Oc2cccc(c2)CCNC3=O)n(C)n1 952862829 LYXNRAWRMLMKAU-UHFFFAOYSA-N 458.562 3.658 0 50 JHAA COC(=O)c1ccccc1NC(=O)CN(c1ccccc1Cl)S(=O)(=O)c1ccccc1 652350 HJCJTKYCUOUCHR-UHFFFAOYSA-N 458.923 3.961 0 50 JHAA O=C(/C=C/c1ccccc1)NC(=S)Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1 1108919 HRPWOGNWUUQVSW-MDWZMJQESA-N 460.559 3.768 0 50 JHAA CCC(=O)NC(=S)Nc1ccc(NC(=S)NC(=O)c2ccccc2Br)cc1 1134613 RXGPBHNZTGGTGL-UHFFFAOYSA-N 465.398 3.799 0 50 JHAA CCN(CC)S(=O)(=O)c1ccc(Sc2ccc(S(=O)(=O)N(CC)CC)cc2)cc1 1234541 IFRBMOXRCVALDW-UHFFFAOYSA-N 456.655 3.899 0 50 JHAA N=C(N)c1ccc(OCCCOc2ccc(C(=N)N)cc2Br)c(Br)c1 1665651 GMJFVGRUYJHMCO-UHFFFAOYSA-N 470.165 3.628 0 50 JHAA in-man Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)CSc3nc4ccccc4s3)cc2)n1 2469720 TZRQFIIDVGKPRN-UHFFFAOYSA-N 471.589 3.926 0 50 JHAA Cc1ccc(S(=O)(=O)N(C)c2cc(S(=O)(=O)N3CCC(C)CC3)c(C)cc2C)cc1 8687544 DDNXSGVEPBWMTE-UHFFFAOYSA-N 450.626 3.858 0 50 JHAA CCOC(=O)N1CCN(C(=O)[C@H]2CC23CCN(Cc2nc(-c4ccccc4)cs2)CC3)CC1 12038362 OOPJPIFGNYGUIO-HXUWFJFHSA-N 468.623 3.713 0 50 JHAA COC(=O)c1cc(C)nc2c1c(=O)n(Cc1cccc(C(F)(F)F)c1)c(=O)n2-c1cccc(OC)c1 12445595 RPXHVKKTEOHBOW-UHFFFAOYSA-N 499.445 3.718 0 50 JHAA O=C([C@@H]1C[C@@H]2C=C[C@H]1C2)N1CCC([C@]2(c3cccnc3)NC(=O)N(CCc3cccs3)C2=O)CC1 12512009 OMODKVQIHYHRME-AUPLCKGQSA-N 490.629 3.584 0 50 JHAA CCN(CC)C(=O)[C@@H]1CCCN(C(=O)CC[C@]2(Cc3cccc4ccccc34)CCC(=O)N2)C1 14880300 QKIRZIVPBILBRC-LXFBAYGMSA-N 463.622 3.918 0 50 JHAA CC[C@H](COC)NC(=O)c1cn(Cc2ccccc2OC)cc(C(=O)NCCC2=CCCCC2)c1=O 14965265 WAQSYLUNQNGGJB-JOCHJYFZSA-N 495.620 3.680 0 50 JHAA COC(=O)[C@@]1(Cc2ccccc2)N[C@@H](c2ccccc2Cl)[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]21 221541573 WZYPLTWIFQOBHL-DFIMXKNXSA-N 488.971 3.940 0 50 JHAA CC[C@]1(c2ccccc2)NC(=O)N(NC(=O)CN2CCCC[C@H]2c2nc3ccccc3s2)C1=O 252444174 ITBHWVSZIHBSAG-UQBPGWFLSA-N 477.590 3.712 0 50 JHAA COc1ccc2cc1OCCCN(C(=O)C(C)C)CC(=O)NCCc1c([nH]c3ccccc13)C2 1857705751 UGYJGBWIFVMWAN-UHFFFAOYSA-N 463.578 3.693 0 50 JHAA COc1cc(Cl)ccc1C[C@@H](NC(=O)[C@H]1CCn2c(cnc2C2CCCCC2)C1)C(=O)O 2325876157 LTMQBRJNFSRPQW-FXAWDEMLSA-N 459.974 3.967 0 50 JHAA COC(=O)c1ccccc1NC(=O)CN(c1cc(C(F)(F)F)ccc1Cl)S(C)(=O)=O 1150954 OZECMAVOTHQPAP-UHFFFAOYSA-N 464.849 3.550 0 50 JHAA Cc1ccc(N(Cc2ccc(C(=O)NCc3ccc4c(c3)OCO4)cc2)S(C)(=O)=O)cc1C 2851239 PPUFQEQTRXICLR-UHFFFAOYSA-N 466.559 3.928 0 50 JHAA CC[C@@H](C)CC(=O)N1CCC([C@]2(c3cccnc3)NC(=O)N(CCc3cccs3)C2=O)CC1 11786954 DTLALNNWVSQTIH-IQGLISFBSA-N 468.623 3.808 0 50 JHAA O=C([C@@H]1CC12CCN(Cc1cccc3c1OCO3)CC2)N1CCN(C/C=C/c2ccccc2)CC1 11870248 GTEKXJAFMKPYDY-AAHGLTIQSA-N 473.617 3.875 0 50 JHAA CCNC(=O)c1cn(CCc2ccccc2)cc(C(=O)N2CCC[C@H](c3ccccc3)C2)c1=O 11997154 UMJNNEGPJSMWBP-QHCPKHFHSA-N 457.574 3.861 0 50 JHAA CN1C(=O)C[C@@](CC(=O)N2CCC(Oc3cccnc3)CC2)(c2ccc(-c3ccccc3)cc2)C1=O 12162432 BTBOMXRAEFWJDI-GDLZYMKVSA-N 483.568 3.835 0 50 JHAA Cc1nnc(SCC(=O)N2CCc3c(cc(-c4cccc(Cl)c4)c(=O)n3CC3CC3)C2)o1 14740948 AMPBLTCLWHCHRY-UHFFFAOYSA-N 470.982 3.947 0 50 JHAA CC(C)Cn1nc(C(=O)NCc2cccnc2)c2c1CCN(C(=O)c1ccc3cc[nH]c3c1)C2 14747845 BTJRDERJVXRHHL-UHFFFAOYSA-N 456.550 3.544 0 50 JHAA CCCn1nc(C(=O)N2CCOCC2)c2c1CC[C@@H](NCC1(c3ccccc3)CCCC1)C2 14747876 YPYLQIGWPPXUEH-JOCHJYFZSA-N 450.627 3.724 0 50 JHAA COc1ccc(CNC(=O)c2cn(C3CCCCC3)cc(C(=O)NC(C)(C)C)c2=O)c(OC)c1 14950940 KZACZGFLCPGPEE-UHFFFAOYSA-N 469.582 3.829 0 50 JHAA CCNC(=O)c1cn(CCc2ccccc2)cc(C(=O)N2CCC(c3ccccc3)CC2)c1=O 15002633 IXYSQINEHHBLRY-UHFFFAOYSA-N 457.574 3.861 0 50 JHAA COc1cc(OC)c(Cl)c(N2Cc3cnc([S@@](C)=O)nc3N(C3CCCC3)C2=O)c1 44127059 WYQNLZJELPXLNL-PMERELPUSA-N 450.948 3.774 0 50 JHAA CCOC(=O)c1cnn(-c2cc(=O)n(C)c3ccccc23)c1CN[C@@H](C)c1csc(C)n1 64157847 CZBIHUPDBNDDTN-AWEZNQCLSA-N 451.552 3.517 0 50 JHAA CCN1C(=O)[C@]2(c3ccccc31)[C@@H]1C(=O)N(c3cc(Cl)ccc3Cl)C(=O)[C@@H]1[C@@H]1CCCN12 136627255 LFDIDPHFTVIRKW-GHCZAOPSSA-N 470.356 3.839 0 50 JHAA COc1ccc([C@@H](C)NC(=O)c2ccc(Cn3ccn4nc5c(c4c3=O)CCCC5)cc2)cc1OC 169760242 LETCCSZQLVVAAS-GOSISDBHSA-N 486.572 3.931 0 50 JHAA COC(=O)[C@@H]1C[C@H](NC(=O)c2[nH]c3ccc(Cl)cc3c2C)CN1Cc1cccc(OC)c1 209430984 LDVOLDHTIRHCJZ-UWJYYQICSA-N 455.942 3.684 0 50 JHAA CCOc1ccc(N2C[C@H](C(=O)Oc3cccc(N4C(=O)[C@@H]5CC=C[C@@H](C)[C@H]5C4=O)c3)CC2=O)cc1 239339112 LSDWGDVBOLDZNJ-IIZSORRHSA-N 488.540 3.745 0 50 JHAA C[C@@H](CCc1ccc(I)cc1)NC(=O)NC[C@H](O)c1ccccc1F 1227644415 YUZPGQLSSHHLHH-UGSOOPFHSA-N 456.299 3.784 0 50 JHAA COc1ccc(C)cc1NS(=O)(=O)c1ccc(NS(=O)(=O)c2ccc(NC(C)=O)cc2)cc1 1151368 KIMPDKVUXNPOBG-UHFFFAOYSA-N 489.575 3.564 0 50 JHAA O=C(Nc1nc2c(ccc3ccccc32)s1)c1ccc(S(=O)(=O)N2CCOCC2)cc1 1196700 WOKCZABXOFXKEN-UHFFFAOYSA-N 453.545 3.723 0 50 JHAA CCn1ncc(NC(=O)c2cccc(COc3ccc4c(c3)CCC4)c2)c1C(=O)N1CCOCC1 2806551 TVWUADQHYPUCEO-UHFFFAOYSA-N 474.561 3.695 0 50 JHAA CCOc1ccc(/C=C(\NC(=O)c2ccc(OC)c(OC)c2)C(=O)NCc2ccco2)cc1 2855299 IWVJRSYFGXMAIJ-STZFKDTASA-N 450.491 3.783 0 50 JHAA Cc1ccc(N([C@@H](C)C(=O)Nc2ccccc2C(=O)NCc2ccco2)S(C)(=O)=O)cc1C 2879017 OFCFWTDJGOPTNB-SFHVURJKSA-N 469.563 3.620 0 50 JHAA C[C@H](NC(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2)c1ccccc1 2996482 RKGSXHCVPUERMO-KRWDZBQOSA-N 470.522 3.670 0 50 JHAA COCCNC(=O)c1ccc2c(c1)N(Cc1cccc(Cl)c1)C(=O)c1ccccc1S2(=O)=O 3062393 MXLUBPBQAYIBED-UHFFFAOYSA-N 484.961 3.709 0 50 JHAA CC(C)Cc1nc2cc(NS(=O)(=O)N(C)C)cc(C(=O)NCCC3=CCCCC3)c2n1C 11912238 BUEDXPREOBSDDK-UHFFFAOYSA-N 461.632 3.610 0 50 JHAA CCC[C@]1(C2CCN(C(=O)c3ccc(N4CCCCC4)cc3)CC2)NC(=O)N(C[C@@H]2CCCO2)C1=O 12034560 NXRFOGIEKQZWPY-RBJSKKJNSA-N 496.652 3.799 0 50 JHAA COC(=O)[C@H](Cc1ccccc1)NC(=O)CC[C@@]1(Cc2ccc(OC)c3ccccc23)CCC(=O)N1 12053378 QQYSZTXLUPDPDF-OUTSHDOLSA-N 488.584 3.720 0 50 JHAA O=C(NCCCOc1cccnc1)c1cnn(-c2ncc3c(n2)-c2ccccc2CC3)c1C1CC1 12247719 YKHGKCZQFBDFIT-UHFFFAOYSA-N 466.545 3.899 0 50 JHAA CC(C)Cn1nc(C(=O)N2CCOCC2)c2c1CC[C@@H](NCc1ccc(C(F)(F)F)cc1)C2 14534171 DNNGXAHZKKCTSG-LJQANCHMSA-N 464.532 3.677 0 50 JHAA CN(C)CCCN1C(=O)N[C@](Cc2ccc(F)cc2)(C2CCN(C[C@@H]3CC=CCC3)CC2)C1=O 14881039 KLCRAOSWHXLPOJ-AJTFRIOCSA-N 470.633 3.679 0 50 JHAA CSc1ccccc1C(=O)NCc1c(C)ncc2c1CCN(C(=O)CSc1ncccn1)C2 14885530 KZWHSDKFGVAJDN-UHFFFAOYSA-N 479.631 3.509 0 50 JHAA COC(=O)c1sc2nc(CN3CCCN(C=O)CC3)ccc2c1NC(=O)/C=C/c1cccc(F)c1 14976283 QKHFRANIHUOWML-RMKNXTFCSA-N 496.564 3.538 0 50 JHAA O=C(C[C@]1(c2ccccc2F)CC(=O)N(C2CCCC2)C1=O)N1CCN(c2ccccc2)CC1 14999287 JWTYUMMERNITIF-HHHXNRCGSA-N 463.553 3.504 0 50 JHAA Cc1c(NC(=O)CCN2C(=O)[C@H]3[C@H]4C=C[C@@H]([C@H]5C[C@H]54)[C@H]3C2=O)ccc(Br)c1Cl 239403140 RNIYEEJXEJHSBB-UWTIAYHASA-N 463.759 3.793 0 50 JHAA COc1ccc(NC(=O)[C@@H]2CC23CCN(C(=O)Cc2ccc(N4CCNC4=O)cc2)CC3)cc1Cl 299783575 ZNCDCKZRJBWIQQ-FQEVSTJZSA-N 496.995 3.688 0 50 JHAA Cc1ccc2c(c1)c(=O)n(C)c1nnc(COC(=O)c3ccc4c(c3)C[C@@H](c3ccccc3)OC4=O)n21 918887808 YHJWWSWWLZGWTQ-QHCPKHFHSA-N 494.507 3.701 0 50 JHAA COc1ccc(-c2oc3c(c2CC(=O)N[C@@H]2CN4CCC2CC4)c(=O)oc2ccccc23)cc1 2049513354 DNINVTJYDUWOST-OAQYLSRUSA-N 458.514 3.968 0 50 JHAA O=c1c2cn(-c3cccnc3)nc2ncn1-c1cc([S@@](=O)CC(F)(F)F)c(Cl)cc1Cl 2325811433 ZNHQDXBDPHANCM-HKBQPEDESA-N 488.278 3.943 0 50 JHAA CC[C@H](C)Oc1cccc(NC(=O)c2cc(S(=O)(=O)N(C)C)ccc2N2CCCCC2)n1 2325872374 UXOSASSHILHCIX-KRWDZBQOSA-N 460.600 3.752 0 50 JHAA COc1ccc(N(CC(=O)Nc2cc(OC)ccc2OC)S(=O)(=O)c2ccccc2)cc1 821353 MRJVDKQOXGHIGI-UHFFFAOYSA-N 456.520 3.546 0 50 JHAA O=C1c2cccnc2C(=O)N1c1ccc(Oc2ccc(N3C(=O)c4cccnc4C3=O)cc2)cc1 832883 ILDMTGJGJTXREJ-UHFFFAOYSA-N 462.421 3.870 0 50 JHAA COC(=O)c1ccccc1NC(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(C)cc1 912935 NDOCXSLXRQFWHY-UHFFFAOYSA-N 456.495 3.755 0 50 JHAA CCOc1c(Br)cc(C2C(C(=O)OC)=CN(C3CC3)C=C2C(=O)OC)cc1OC 1074904 WPVBLFUOMCZTNE-UHFFFAOYSA-N 466.328 3.532 0 50 JHAA Cc1ccc(N([C@H](C)C(=O)Nc2ccccc2C(=O)NCCc2ccccc2)S(C)(=O)=O)cc1 2887247 YKTLHGPZAHSNEM-HXUWFJFHSA-N 479.602 3.761 0 50 JHAA COCCN1C(=O)N[C@](Cc2cccc(OC)c2)(C2CCN(C/C(C)=C/c3ccccc3)CC2)C1=O 11964040 MKTSOFPHLGRCHL-YCXLAZNNSA-N 491.632 3.990 0 50 JHAA COCC(=O)N[C@@H](CC(C)C)c1nnc2n1CCN(Cc1ccc3c(c1)Cc1ccccc1-3)CC2 12041169 YIZLCNJVNYWYNT-VWLOTQADSA-N 473.621 3.757 0 50 JHAA Cc1cccc(CN2CCC([C@]3(Cc4ccc(F)cc4)NC(=O)N(CCCN(C)C)C3=O)CC2)c1 12192164 VHLLDYDRLGOQAZ-NDEPHWFRSA-N 480.628 3.831 0 50 JHAA COc1ccc(CN2C[C@H](OCc3cccnc3)CN(C(=O)c3ccc(F)c(Cl)c3)CC2=O)cc1 14747797 VVAJCVCYZXKKNB-QFIPXVFZSA-N 497.954 3.953 0 50 JHAA O=C1N(CN2CCN(C(c3ccccc3)c3ccccc3)CC2)c2ccccc2C12OCCO2 20034410 ATIPLJLFECESCG-UHFFFAOYSA-N 455.558 3.598 0 50 JHAA CCOC(=O)[C@H]1S[C@@]2(C(F)(F)C(F)F)C[C@@]1(O)c1c(c(OC)c3occc3c1OC)O2 101273354 HSTSJRSSHFKGQN-ZTFGCOKTSA-N 466.405 3.695 0 50 JHAA biogenic COC(=O)[C@@]1(Cc2ccccc2)N[C@H](c2cccc(Cl)c2)[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]21 221541459 ZPBCZWFQBKGIHE-MUCKBHKGSA-N 488.971 3.940 0 50 JHAA O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1c1ccc(-c2nc3ccc(N4C(=O)[C@@H]5[C@H]6C=C[C@@H](C6)[C@H]5C4=O)cc3[nH]2)cc1 240824835 QLGFXYQFIJFZCC-BJUYOFJASA-N 516.557 3.853 0 50 JHAA CC(=O)N1CCC2(CC1)CC(=O)c1ccc3c(c1O2)[C@@H](c1ccc(O)c(Cl)c1)CC(=O)O3 253398311 CAXZYYRQOLXAOR-MRXNPFEDSA-N 455.894 3.833 0 50 JHAA biogenic COc1ccc(NC(=O)C[C@H](c2cc(OC)c3c(c2OC)OCO3)c2c(O)cc(C)oc2=O)cc1 253471216 NUFULBAISIGVPX-MRXNPFEDSA-N 483.473 3.569 0 50 JHAA CC[C@H](C)[C@H](NC(=O)N1c2ccccc2N=C(O)[C@H]1C(C)C)C(=O)N[C@@H](CCSC)C(=O)O 253488058 WEDOAJAGPMLNBD-OYSPMZIOSA-N 478.615 3.566 0 50 JHAA O=C1CCCN(S(=O)(=O)c2ccccc2)CCOc2cccc(c2)CC[C@@H]2CCCCN12 1857698706 FASYWMVKFVERRB-QFIPXVFZSA-N 456.608 3.864 0 50 JHAA CCOC(=O)c1sc(NC(=O)c2c(Br)cnn2CC)c(C(=O)OCC)c1C 649203 FJKGYTFWLGSLBO-UHFFFAOYSA-N 458.334 3.641 0 50 JHAA Cc1ccc(NS(=O)(=O)c2ccc(CCC(=O)NCc3ccc4c(c3)OCO4)cc2)cc1 1065629 UVFBIAVNQBCZAZ-UHFFFAOYSA-N 452.532 3.774 0 50 JHAA COC(=O)c1ccccc1NC(=O)CN(c1ccccc1)S(=O)(=O)c1cc(C)ccc1OC 1071870 CXPKJYSSFLDNQU-UHFFFAOYSA-N 468.531 3.624 0 50 JHAA NC(=O)c1c(NC(=O)CN2C(=O)S/C(=C/c3ccc(F)cc3)C2=O)sc2c1CCCC2 2916677 UOIQOFHMDJCAQZ-OQLLNIDSSA-N 459.524 3.540 0 50 JHAA CC[C@@H](Sc1nc2nccnc2c(=O)n1Cc1ccc(F)cc1)C(=O)NC1CCCCC1 8588249 CXRSHYBETYQTLA-GOSISDBHSA-N 455.559 3.694 0 50 JHAA Cc1cc(C)c(-n2nnnc2SCC(=O)N2c3ccc(C)cc3[C@@H]3CN(C)CC[C@@H]32)c(C)c1 8867879 CWZXJGYEANDEOS-UNMCSNQZSA-N 462.623 3.823 0 50 JHAA CC(C)Oc1ccc(C(=O)Nc2sc3c(c2C(=O)N[C@H]2CCS(=O)(=O)C2)CCCC3)cc1 9168038 OIYWUDNOEBNCOP-INIZCTEOSA-N 476.620 3.583 0 50 JHAA Cc1oc(-c2ccccc2NC(=O)[C@@H]2CCCO2)nc1CNC(=O)c1cccc(N2CCCC2=O)c1 11782910 SRSQSVBOLWTINT-QHCPKHFHSA-N 488.544 3.824 0 50 JHAA Cc1cc(=O)c(C(=O)NCCCN2CCCC2=O)c2n1-c1ccccc1S[C@@H](c1ccccn1)C2 12028126 GGPZAHLNGRJHDC-XMMPIXPASA-N 488.613 3.673 0 50 JHAA COc1cccc(OC)c1C(=O)NCCc1nnc(SC[C@H]2CCCO2)n1-c1ccccc1F 12152945 ADZMYLKMSNQVMK-MRXNPFEDSA-N 486.569 3.667 0 50 JHAA O=C(CCCc1ccccc1)Nc1cccc(N2CCC(NC[C@@H]3CCS(=O)(=O)C3)CC2)c1 12248066 IJHKUXNWRNTETH-QFIPXVFZSA-N 469.651 3.641 0 50 JHAA CN(C[C@@H](O)c1ccccc1)C(=O)c1cn(C2CCCCC2)cc(C(=O)NC(C)(C)C)c1=O 12454581 NALJIWHQTCVWHZ-JOCHJYFZSA-N 453.583 3.687 0 50 JHAA COC(=O)c1ccc(CN2CCC3(CC2)C(=O)N(C2Cc4ccccc4C2)C(=O)N3CC(C)C)cc1 14541789 DDRBMUYALMXNCT-UHFFFAOYSA-N 489.616 3.895 0 50 JHAA CCN1C(=O)N(CCCc2cccnc2)C(=O)C12CCN(C/C=C/c1ccc(OC)cc1)CC2 14542395 FJCOQGMEAPZLEC-VMPITWQZSA-N 462.594 3.855 0 50 JHAA O=C1N(Cc2ccccn2)C(=O)C2(CCN(Cc3ccccn3)CC2)N1CCc1ccccc1 14751409 CMNARZDTXYDKNS-UHFFFAOYSA-N 455.562 3.518 0 50 JHAA COc1cccc(C[C@@H](C2CCN(C(=O)CCn3ccc(C)n3)CC2)N(C)C(=O)c2cccnc2)c1 14989892 CUGMPMGGURJIAX-SANMLTNESA-N 489.620 3.607 0 50 JHAA CC(C)c1c(C(=O)N2CCC(N3C[C@H](C)O[C@H](C)C3)CC2)cnn1-c1nccc(-c2ccco2)n1 15001972 PCHCMLYGOCFYLL-KDURUIRLSA-N 478.597 3.760 0 50 JHAA CCOc1cccc(NC(=O)C[C@H]2C(=O)N(c3ccccc3)C(=S)N2NC(=O)c2ccccc2)c1 15799021 XFHCLNODIJVMFH-QFIPXVFZSA-N 488.569 3.761 0 50 JHAA CCOCCCNC(=O)CN(CCc1ccccc1)S(=O)(=O)c1cc(Cl)ccc1Cl 16346224 BIKDJULEKNONNM-UHFFFAOYSA-N 473.422 3.770 0 50 JHAA COc1cccc(-c2cc3c(n(Cc4ccccn4)c2=O)CCN(C(=O)c2cscn2)C3)c1 19759949 WHTZWPGHLACYCF-UHFFFAOYSA-N 458.543 3.622 0 50 JHAA COc1cc(CN2CCc3nnc(CNC(=O)c4ccccc4)n3CC2)ccc1OCc1ccccc1 20776742 XJZOMMGOMRAGKQ-UHFFFAOYSA-N 497.599 3.854 0 50 JHAA O=c1c2c(CO)c(-c3ccc(F)cc3)nn2ccn1Cc1nc(-c2ccc(Cl)cc2)no1 263618664 UWQWFFMUASBNIS-UHFFFAOYSA-N 451.845 3.546 0 50 JHAA CCOc1cn(-c2ccccc2)nc1C(=O)OCc1nnnn1-c1ccc(C(F)(F)F)cc1 728680933 LNQAPMISBHNTCG-UHFFFAOYSA-N 458.400 3.623 0 50 JHAA Cc1cc(NC(=O)C2CC2)sc1C(=O)O[C@@H](C)C(=O)N[C@@H](C)c1ccc2c(c1)OCCO2 2325727447 ZQFMUKAGWQHTMR-KBPBESRZSA-N 458.536 3.599 0 50 JHAA COc1ccc(OC)c(NC(=O)CN(c2cc(OC)ccc2OC)S(=O)(=O)c2ccccc2)c1 653168 VOKRHUXCRCSRNN-UHFFFAOYSA-N 486.546 3.555 0 50 JHAA COC(=O)c1c(NC(=O)[C@H](C)Oc2ccc3c(C)cc(=O)oc3c2)sc2c1[C@H](C(=O)OC)CC2 935658 FZENITFRMHKWBY-SWLSCSKDSA-N 485.514 3.558 0 50 JHAA COc1ccc([C@@H]2NC(=S)NC(C)=C2C(=O)Nc2cc(OC)c(Cl)cc2OC)c(OC)c1 1060411 IOKRDLYIXFWDBV-FQEVSTJZSA-N 477.970 3.806 0 50 JHAA CCC(=O)NC(=S)Nc1ccc(NC(=S)NC(=O)c2cc(Br)ccc2OC)cc1 2830216 HTDXDYPDKIVKHA-UHFFFAOYSA-N 495.424 3.808 0 50 JHAA COCCCN1C(=O)C[C@](CC(=O)N2CCC[C@H]2c2ccc(F)cc2)(c2ccccc2OC)C1=O 12157293 HPNGWSABNMUHBA-WXVAWEFUSA-N 482.552 3.621 0 50 JHAA O=C(Nc1ccnn1C1CCN(C(=O)[C@H]2CC23CCCCC3)CC1)c1ccc2c(c1)OCO2 12202406 DHSZNKWVDQMQNK-LJQANCHMSA-N 450.539 3.998 0 50 JHAA CSc1ccccc1C(=O)N1CCC2(CC1)C[C@@H]2C(=O)Nc1cccc(N2CCNC2=O)c1 12212349 ZXSJCJKCXJTGMD-HXUWFJFHSA-N 464.591 3.819 0 50 JHAA COC(=O)c1c(OC[C@@H]2CCCCO2)cc(=O)n2c1CCN(Cc1ccc(C(F)(F)F)cc1)CC2 19741631 ZTVCKQXSTMUOME-IBGZPJMESA-N 494.510 3.660 0 50 JHAA CCOc1ccccc1CN1CCc2nnc([C@H](CC(C)C)NC(=O)c3ccco3)n2CC1 20600201 BUACNXXSSFPFFM-FQEVSTJZSA-N 451.571 3.845 0 50 JHAA CC(C)CN1C[C@H](NCc2ccccc2C(F)(F)F)C[C@H]1C(=O)NCCc1ccc2c(c1)OCO2 23358216 CKDCBDSTZNDLLE-IRLDBZIGSA-N 491.554 3.982 0 50 JHAA COC(=O)CN(C)Cc1ccc2c(NC(=O)c3cccc(C)c3C)c(C(=O)OC)sc2n1 39445109 VFKCOUJBGHWYSK-UHFFFAOYSA-N 455.536 3.557 0 50 JHAA COc1ccc([C@H]2Cn3cnc(C(=O)N4CCC(C(=O)NCC5CCCCC5)CC4)c3CO2)cc1 169758888 UBHHORWWGTYQLU-XMMPIXPASA-N 480.609 3.712 0 50 JHAA COc1ccc(Oc2ccc(NC(=O)[C@H](C)N3C(=O)[C@H]4[C@H]5C=C[C@@H]([C@H]6C[C@H]65)[C@H]4C3=O)cc2)cc1 239203444 SJXAFAXJGJLGNL-GFLKIQCVSA-N 458.514 3.868 0 50 JHAA C[C@H](OC(=O)CN1C(=O)[C@@H]2[C@H]3C[C@@H](c4ccccc4)[C@@H](C3)[C@H]2C1=O)C(=O)c1ccc(Cl)cc1 239310147 IFVDNUREXQREPB-NTMQEIKASA-N 465.933 3.879 0 50 JHAA O=C(C[C@@H]1NC(=O)N(CCc2c[nH]c3ccccc23)C1=O)N[C@@H]1CCCc2c1[nH]c1ccccc21 409414259 JOOJOZDCGSIAAE-PKTZIBPZSA-N 469.545 3.696 0 50 JHAA biogenic COc1ccc(CN(c2cccc(F)n2)S(=O)(=O)c2cc3c[nH]nc3cc2F)c(OC)c1 1384882436 SOMABIBERHUHJY-UHFFFAOYSA-N 460.462 3.649 0 50 JHAA O=C(CCS(=O)(=O)c1ccc2c(c1)CCC2)N1CCN(c2ccnc3cc(Cl)ccc23)CC1 1875254194 YXBOJAJDRNEENW-UHFFFAOYSA-N 484.021 3.890 0 50 JHAA CCN(CC)C(=O)Cn1ccc2cc(NC(=O)C(=O)N3CC=C(c4c[nH]c5ncccc45)CC3)ccc21 1875351884 MKTPGKJJZWEMHY-UHFFFAOYSA-N 498.587 3.640 0 50 JHAA O=C(c1ccc(-c2nc(C3CC3)no2)cc1)N1CCN([C@H](CO)c2ccc(Cl)cc2)CC1 1875362398 CPBOQKCETIZSSK-OAQYLSRUSA-N 452.942 3.759 0 50 JHAA O=C(CN(Cc1ccc(Br)cc1)S(=O)(=O)c1ccccc1)NCc1ccco1 1093331 ZHGNXSCDMFLOPM-UHFFFAOYSA-N 463.353 3.549 0 50 JHAA COC(=O)c1c(NC(=S)Nc2ccc(C(=O)N3CCOCC3)cc2)sc2c1CC[C@H](C)C2 1119263 RLWZDMYLNGBUDK-AWEZNQCLSA-N 473.620 3.941 0 50 JHAA O=C(CN(Cc1ccc(Cl)cc1)S(=O)(=O)c1ccc(Br)cc1)N1CCCC1 1142438 XBSTYYPYYIDCTI-UHFFFAOYSA-N 471.804 3.916 0 50 JHAA O=C(O)CN1C(=O)[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)CCc2ccccc21 2562462 AJXLRWYRXXKUSJ-QHCPKHFHSA-N 456.498 3.958 0 50 JHAA in-vitro Cc1ncc2c(c1CNC(=O)c1ccc3c(c1)OCO3)CCN(C(=O)c1cc3ccccc3n1C)C2 12078601 PXOSGSYICLVVPZ-UHFFFAOYSA-N 482.540 3.739 0 50 JHAA O=C(NCc1cccc(F)c1)c1cn(C[C@H]2CCCO2)cc(C(=O)NC2CCCCCCC2)c1=O 12283090 BJDIRPMSFIUZIA-JOCHJYFZSA-N 483.584 3.939 0 50 JHAA Cn1nc(C(=O)N2CCCCCC2)c2c1CC[C@H](N1CCN(c3cccc(Cl)c3)CC1)C2 14540896 SHSHRYRCGDVDLV-NRFANRHFSA-N 456.034 3.769 0 50 JHAA C[C@H](NC(=O)Cn1cc(NC(=O)CSc2ccccc2)cn1)c1cnn(-c2ccccc2)c1 14879609 BZOOSPPMLXQEOL-SFHVURJKSA-N 460.563 3.677 0 50 JHAA CC[C@H]1CCCCN1C(=O)c1cn(Cc2cccc(OC)c2)cc(C(=O)NCC(C)C)c1=O 15072378 JWHPHAKODJMRIO-FQEVSTJZSA-N 453.583 3.696 0 50 JHAA CC1CCN(c2nnnc3c2sc2nc(N4CCOCC4)c4c(c23)CC(C)(C)OC4)CC1 19706747 XSKJBLOKDHYPDD-UHFFFAOYSA-N 454.600 3.559 0 50 JHAA COC(=O)c1c(OCc2cccnc2)cc(=O)n2c1CCN(Cc1cc3ccccc3s1)CC2 19839836 FGMZBBZLLCEYMJ-UHFFFAOYSA-N 475.570 3.882 0 50 JHAA CO[C@@H]1O[C@H](COC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1 70665190 XJKNQPQTQXKNOC-GRSOWLQASA-N 476.481 3.666 0 50 JHAA biogenic,in-vitro O=C(Nc1ccc(I)cc1)c1cccc(N2C(=O)[C@@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c1 101898338 WKJQDMOATMYUQY-MBZVMHRFSA-N 484.293 3.855 0 50 JHAA COc1cc(NC(=O)c2cc3n(n2)C[C@H](c2ccc4c(c2)OCO4)OC3)c(OC)cc1Cl 169759849 ZOQAYCORSPQBOV-OAQYLSRUSA-N 457.870 3.806 0 50 JHAA C[C@H](NC(=O)[C@H]1CC[C@H](CNS(=O)(=O)c2ccccc2)CC1)C(=O)Nc1cccc(Cl)c1 245312285 SUKUFHCKFSNCDR-BZSNNMDCSA-N 478.014 3.568 0 50 JHAA Cc1ccc(O[C@H]2CCN(C(=O)c3ccc(C(=O)N4CC[C@H](Oc5ccc(C)cn5)C4)cc3)C2)nc1 858079918 REUAGRIPCWNJPR-ZEQRLZLVSA-N 486.572 3.680 0 50 JHAA Cc1cccc([C@H](O)CN(Cc2ccccc2)C(=O)N[C@@H]2CCCN(c3cc(C)nn3C)C2)c1 2325830012 XRNMQUISUYQMIM-JWQCQUIFSA-N 461.610 3.951 0 50 JHAA COc1ccc(S(=O)(=O)N(CC(=O)Nc2cc(OC)ccc2OC)c2ccccc2OC)cc1 1133733 AEAWWAHOTGUQPJ-UHFFFAOYSA-N 486.546 3.555 0 50 JHAA Cn1cc(C2=C(c3cn(CCCSC(=N)N)c4ccccc34)C(=O)NC2=O)c2ccccc21 3797930 DSXXEELGXBCYNQ-UHFFFAOYSA-N 457.559 3.717 0 50 JHAA aggregator,in-vivo COc1ccc(NC(=O)CSc2nnc(CCC(=O)Nc3ccccc3Cl)n2C)cc1 9304286 JCXCJCIIZYXREX-UHFFFAOYSA-N 459.959 3.779 0 50 JHAA Cc1csc([C@H](C)N(C)C(=O)C[C@@]2(c3ccccc3)CC(=O)N(Cc3ccncc3)C2=O)n1 11913699 ZFHHABHLDKJFIF-BVZFJXPGSA-N 462.575 3.653 0 50 JHAA COCc1c(C(=O)NCCc2ccc(OC)c(OC)c2)cnn1-c1nccc(-c2cccs2)n1 12279032 ABZSDOSEUNGLEN-UHFFFAOYSA-N 479.562 3.527 0 50 JHAA CC(C)CCNC(=O)c1cn(CC(C)C)cc(C(=O)NCCN2CCC(c3ccccc3)CC2)c1=O 12279858 DMOZTBNQGNLCEC-UHFFFAOYSA-N 494.680 3.890 0 50 JHAA CC(C)CCN1C(=O)N(CCN(C)C)C(=O)C12CCN(Cc1nc3ccccc3s1)CC2 14533599 JRWNHODQBKWDKJ-UHFFFAOYSA-N 457.644 3.503 0 50 JHAA COCCN1C(=O)N(CCCc2cccnc2)C(=O)C12CCN(CC1=CC[C@H]3C[C@@H]1C3(C)C)CC2 14539029 ANWQJCPQTHPRGK-ZEQRLZLVSA-N 480.653 3.752 0 50 JHAA COc1ccc(CCN2C(=O)N[C@](C)(C3CCN(C(=O)CC4=CCCCC4)CC3)C2=O)cc1 14961117 KNEPNDFBBLXQRS-AREMUKBSSA-N 453.583 3.677 0 50 JHAA Cc1occc1C(=O)Nc1nc2c(s1)C(=O)C[C@@H](C(=O)NCC1(N3CCCCC3)CCCC1)C2 14976869 ZIEUJDUXIIVFBO-KRWDZBQOSA-N 484.622 3.957 0 50 JHAA O=C(NCC1(N2CCOCC2)CCCC1)c1cnn(-c2ncc3c(n2)-c2ccccc2CC3)c1C1CC1 19606464 ZFANXSGBIMFGJC-UHFFFAOYSA-N 498.631 3.680 0 50 JHAA CSc1ccc(-c2ccc(=O)n(CC(=O)N3CCN(c4cccc(Cl)c4)CC3)n2)cc1 61720158 VQSNWWRSLODIPS-UHFFFAOYSA-N 454.983 3.634 0 50 JHAA CCOc1ccccc1[C@H]1NC(=O)N(CC(=O)Nc2cc(C)c(Cl)cc2OC)C2=C1C(=O)OC2 169758200 YWXQRKMCYNEGTL-JOCHJYFZSA-N 485.924 3.572 0 50 JHAA COc1cc(S(=O)(=O)N2CCN(c3cccc(Cl)c3C)CC2)c(OC)cc1Br 225542962 KXKBQMFNCAGAGP-UHFFFAOYSA-N 489.819 3.939 0 50 JHAA O=C(Nc1cc(Cl)ccc1O)[C@H](Cc1ccccc1)N1C(=O)[C@H]2[C@H]3C=C[C@H]([C@H]2C1=O)[C@@H]1C[C@@H]31 239164887 NBYNQKNCVSUZGN-ZYOYCPDXSA-N 462.933 3.649 0 50 JHAA CCS(=O)(=O)Nc1cccc(N2CCC(N[C@H](C)C34C[C@H]5C[C@@H](CC(O)(C5)C3)C4)CC2)c1 299755370 ARVQPGWPTYZOHN-OSDHMMTFSA-N 461.672 3.726 0 50 JHAA CCOC(=O)Nc1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccc(C)cc3C)CC2)cc1 916069327 CXLRJAZGPXRHIX-UHFFFAOYSA-N 459.568 3.911 0 50 JHAA COC(=O)C[C@H](c1cc2cccc3c2n(c1=O)CCC3)c1c(O)ccc2cc(C(C)=O)c(=O)oc12 1848443371 KZLWHJPSCVPMAT-LJQANCHMSA-N 473.481 3.657 0 50 JHAA Cn1c(C(=O)N2CCCNC(=O)CC[C@@H](c3ccccc3)CCNC(=O)C2)ccc1-c1ccccc1 1875239822 AOEMSDMWUYDNBE-HSZRJFAPSA-N 486.616 3.725 0 50 JHAA CCOc1ccc(NC(=O)CN(CCc2ccccc2)S(=O)(=O)c2ccc(OC)cc2)cc1 1202692 WHQDFIGCBHRBFN-UHFFFAOYSA-N 468.575 3.966 0 50 JHAA COc1cc(/C=c2/sc3nc(-c4ccccc4OC(C)=O)nn3c2=O)ccc1OCc1ccccc1 9066009 WAYDDJNNIXELKY-BUVRLJJBSA-N 499.548 3.879 0 50 JHAA CN(C)c1ncc(CN2CCC3(CC2)c2ccccc2[C@@H](NC(=O)Cc2ccccc2)[C@@H]3O)s1 11972412 VIQVJZYVIAYFGD-RPBOFIJWSA-N 476.646 3.517 0 50 JHAA O=C(CC1CCCCC1)N1CCC([C@@]2(Cc3ccc(F)cc3)NC(=O)N([C@@H]3CCOC3)C2=O)CC1 12191124 SCXUJQITNIHEQI-YIXXDRMTSA-N 485.600 3.657 0 50 JHAA Cc1ccc2[nH]c([C@H](C)NC(=O)c3cn(C4CC4)cc(C(=O)NC4CCCCC4)c3=O)nc2c1 12246520 SHNZKSIKOYJCHQ-INIZCTEOSA-N 461.566 3.921 0 50 JHAA CC(C)C[C@@H](NC(=O)/C(=C\c1ccccc1)NC(=O)c1ccc(Br)cc1)C(=O)O 12382153 JGPHPGOLTQZHFB-HJDVLLJCSA-N 459.340 3.836 0 50 JHAA CCCCOC(=O)c1ccc(N2C(=O)C[C@H](N3CCN(C/C=C/c4ccccc4)CC3)C2=O)cc1 96514169 FREILWSEABWCLG-HJKZNEBBSA-N 475.589 3.606 0 50 JHAA biogenic O=C(N[C@H]1CCc2ccccc21)C1CCN(C(=O)c2ncn3c2CO[C@@H](c2ccccc2)C3)CC1 169758738 CHTPLDGTTWSRHG-UKILVPOCSA-N 470.573 3.811 0 50 JHAA O=C(O)CC[C@@H]1CN(Cc2ccncc2)CC[C@@H]1N1CCN(c2cccc(C(F)(F)F)c2)CC1 1076022859 PUYSQUXGXPTKMD-OFNKIYASSA-N 476.543 3.978 0 50 JHAA Cn1cccc1CNC(=O)CC1(N2Cc3ccccc3C2=O)CCN(Cc2ccccc2)CC1 1775968597 YNIBKSJPOAQUSO-UHFFFAOYSA-N 456.590 3.722 0 50 JHAA Cc1cccc(NC(=O)[C@H]2CCc3ccccc3N2C(=O)C2CCN(c3ncccn3)CC2)c1 1875253166 GIGWUZXFCMNVDN-XMMPIXPASA-N 455.562 3.988 0 50 JHAA NS(=O)(=O)c1ccc(N[C@H](NC(=O)c2cccc(Cl)c2)C(Cl)(Cl)Cl)cc1 973384 AODPYUJESJBZFT-CQSZACIVSA-N 457.166 3.526 0 50 JHAA Cc1n[nH]c(C)c1C(=O)C[C@@]1(O)C(=O)N(Cc2ccccc2)c2ccc(Br)cc21 1075355 OGVAUWNGPKDAGR-QFIPXVFZSA-N 454.324 3.796 0 50 JHAA O=C(C1CCC1)N1CCCc2cc(S(=O)(=O)N3CCN(c4cccc(Cl)c4)CC3)ccc21 8601029 FMDQINXGYSTPJW-UHFFFAOYSA-N 474.026 3.930 0 50 JHAA COc1ccc(C(=O)NC[C@H]2Cc3c(F)ccc(-c4nc(C)cnc4C)c3O2)c(OC)c1OC 11783556 LQMAAALHLLWWHR-OAHLLOKOSA-N 467.497 3.659 0 50 JHAA CS(=O)(=O)Nc1cc(CNCc2cc3c(cc2Cl)OCO3)cc(C(=O)Nc2ccccc2)c1 11790091 TWUWRRXNOKHXCV-UHFFFAOYSA-N 487.965 3.982 0 50 JHAA COc1cc(/C=c2\sc3nc(-c4ccccc4OC(C)=O)nn3c2=O)ccc1OCc1ccccc1 12380052 WAYDDJNNIXELKY-IWIPYMOSSA-N 499.548 3.879 0 50 JHAA COc1cccc(CO[C@@H]2CN(Cc3ccccn3)C(=O)CN(C(=O)c3csc(C(C)C)n3)C2)c1 14543381 KZIJNYMCOXZOEU-JOCHJYFZSA-N 494.617 3.740 0 50 JHAA Cc1csc([C@@H](C)N(C)C(=O)C[C@]2(c3ccccc3C)CC(=O)N(Cc3cccnc3)C2=O)n1 14887963 QIPRGWHYKCSCTP-NIYFSFCBSA-N 476.602 3.962 0 50 JHAA COc1ccc(CCNC(=O)c2ccc(C(=O)NCCc3ccc(OC)c(OC)c3)cc2)cc1OC 16246761 TYUFPKKAPCUQJF-UHFFFAOYSA-N 492.572 3.666 0 50 JHAA COc1cc(=O)n2c(c1C(=O)N1CCc3ccccc3C1)CCN(Cc1ccc3cccnc3c1)CC2 19836515 SAMQTUATQLJBDL-UHFFFAOYSA-N 494.595 3.662 0 50 JHAA O=C(CSc1nnc(CN2CCOCC2)n1-c1ccccc1)c1ccc(Br)cc1 19852538 PDTRYOPRRZKDTJ-UHFFFAOYSA-N 473.396 3.837 0 50 JHAA O=C(CCN1Cc2ccccc2O[C@H](c2ccccc2)C1)NC[C@@H]1CCCN(c2ncccn2)C1 20908643 POPZLTKPBAXHCT-NVQXNPDNSA-N 471.605 3.835 0 50 JHAA COc1ccc([C@@H]2[C@@H]3C(=O)N(c4ccc(F)cc4)C(=O)[C@@H]3ON2c2ccccc2)c(C(=O)O)c1OC 138604459 VBUCAXWMOKTTLE-QZNHQXDQSA-N 492.459 3.592 0 50 JHAA CC(C)(C)C(=O)[C@@H]1[C@@H]2C(=O)N(Cc3ccc4c(c3)OCO4)C(=O)[C@H]2[C@H]2c3ccccc3C=CN12 245309075 AODNNWZIFYOPJN-ODAXIHTASA-N 458.514 3.542 0 50 JHAA COCCCN1C(=O)[C@@H]2[C@@H](C(=O)c3ccccc3)N3c4ccc(Br)cc4C=C[C@H]3[C@@H]2C1=O 247819423 CLHIUAVAKWREBE-CMOCDZPBSA-N 495.373 3.554 0 50 JHAA Cc1nc(N2CCC[C@H](N[C@H]3CCc4ccccc43)CC2)nc2cc(S(C)(=O)=O)ccc12 248054552 UAPDACDHYWIHQF-CVDCTZTESA-N 450.608 3.978 0 50 JHAA CC1(C)O[C@@H]([C@H](COC(=O)c2ccccc2)OC(=O)c2ccccc2)[C@H]([C@H]2COC(C)(C)O2)O1 252428082 PPDKBFYBDKHYLX-LRSLUSHPSA-N 470.518 3.741 0 50 JHAA O=C(c1ccc(F)cc1F)N1CCC2(CC1)C[C@H]2C(=O)N1CCN(Cc2ccccc2)CC1 299762266 SPFHQVYYLZQFGC-QFIPXVFZSA-N 453.533 3.552 0 50 JHAA COC[C@@H]1CCCN(Cc2ccc3c(c2)CN(C(=O)c2cc(-c4ccc(C)o4)n[nH]2)CCO3)C1 299798481 SLQNOHUVWTYCHT-HXUWFJFHSA-N 464.566 3.871 0 50 JHAA C[C@H]1CCN(C(=O)NC[C@H](c2c(F)cccc2Cl)N2CCO[C@H](C)C2)C[C@H]1n1ccnc1 1875333698 HZYTZGBORVPDON-XWDORNJCSA-N 463.985 3.730 0 50 JHAA O=C(Nc1cccc(C(=O)Nc2ccc(Cl)cn2)c1)N[C@H]1CN(Cc2ccccc2)CC[C@H]1CO 2325850146 NHHWWCRMIQGBSR-REWPJTCUSA-N 493.995 3.992 0 50 JHAA C=CC(=O)N1CCC[C@H](C(=O)N2CCc3cc(Br)c(Br)cc3C2)C1 2325889238 GYILVUAEOBOOBI-ZDUSSCGKSA-N 456.178 3.521 0 50 JHAA Cc1nn(Cc2ccc(C(=O)N3N=C(C(F)F)C[C@@]3(O)C(F)F)cc2)c(C)c1Br 655310 SYLPTOCNJWHFLP-GOSISDBHSA-N 477.256 3.731 0 50 JHAA CCCOC(=O)c1ccc(NC(=S)NC(=O)c2cccc(I)c2)cc1 2983031 BGFNEOFDLQILTI-UHFFFAOYSA-N 468.316 3.985 0 50 JHAA CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccccc3Cl)c(=O)n2[C@H]1c1ccccc1F 4509002 SBJUEEXPJDEMMO-YWFITGJYSA-N 456.926 3.591 0 50 JHAA O=C1NC(=O)[C@](CCCc2ccccc2)(C2CCN(C(=O)/C=C/c3c(F)cccc3F)CC2)N1 11880768 KMBLXAYWYLEZHV-GIPLCNRYSA-N 467.516 3.818 0 50 JHAA CO[C@H](C(=O)NCc1c(C)ncc2c1CCN(C(=O)Cc1cc(F)cc(F)c1)C2)c1ccccc1 11964410 HLJOYILTRMDSJF-SANMLTNESA-N 479.527 3.800 0 50 JHAA COc1ccc(-c2noc(CN(C)Cc3ccc(OC)c4ncccc34)n2)c(OC)c1OC 12112319 IIRYTCDPRLXNOL-UHFFFAOYSA-N 450.495 3.951 0 50 JHAA COC(=O)c1cc(CNC(=O)CCc2ccc(OC)c(OC)c2)cc(NC(=O)Cc2ccsc2)c1 12154489 DEDVDYSGOFDXMK-UHFFFAOYSA-N 496.585 3.982 0 50 JHAA CCOc1ccccc1N1CCN(C(=O)c2cn(C3CCCC3)cc(C(=O)N[C@H](C)CC)c2=O)CC1 12247909 AJAIVGASNXCWQQ-HXUWFJFHSA-N 494.636 3.853 0 50 JHAA CSc1ccc(S(=O)(=O)/N=c2\sccn2S(=O)(=O)c2ccc(SC)cc2)cc1 12371906 VBKNSRIEHFMYFV-ZCXUNETKSA-N 472.660 3.520 0 50 JHAA CCOC(=O)c1nn(CCc2scnc2C)c2c1CN(C(=O)CCc1cccs1)CC2 14537492 NEBXIDHVFBBNJC-UHFFFAOYSA-N 458.609 3.646 0 50 JHAA COc1cccc(CO[C@@H]2CN(Cc3ccccn3)C(=O)CN(C(=O)c3c(F)cccc3Cl)C2)c1 14742657 XEUCZARDWHCODX-OAQYLSRUSA-N 497.954 3.953 0 50 JHAA COc1ccc(C[C@@]2(CCC(=O)N(C)CCc3ccc(OC)c(OC)c3)CCC(=O)N2)c(F)c1 14882034 WRAUKSPXMSOWCF-SANMLTNESA-N 472.557 3.524 0 50 JHAA COc1ccc(S[C@@H]2C[C@@H](C(=O)N3CCCN(C)CC3)N(Cc3cc(OC)ccc3OC)C2)cc1 14979725 RMWOMQUSMMNNGY-RPBOFIJWSA-N 499.677 3.612 0 50 JHAA CCOc1ccc(S(=O)(=O)N(CC(=O)N2CCN(c3ccc(F)cc3)CC2)c2ccccc2)cc1 16156622 JRYIEOWSESUWGT-UHFFFAOYSA-N 497.592 3.769 0 50 JHAA O=C(NC1CCCCCC1)[C@@H]1C[C@@H](n2cnnn2)CN1Cc1ccc(OCc2ccccc2)cc1 20232221 KIAHSGGOXFHRIV-RSXGOPAZSA-N 474.609 3.907 0 50 JHAA COC(=O)c1cc(C)nc2c1c(=O)n(Cc1nc(-c3cccc(C)c3)oc1C)c(=O)n2-c1ccccc1 20417572 HJFWBIYJSJJDDA-UHFFFAOYSA-N 496.523 3.963 0 50 JHAA C[C@H]1CN(C(=O)CC[C@@H]2CN(Cc3cccc4ccccc34)CC[C@@H]2N2CCOCC2)C[C@@H](C)O1 207922780 OGKKNPLBWHVBKA-DLPAIYEFSA-N 479.665 3.779 0 50 JHAA Cc1ccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@H]5[C@H](C)C=CC[C@H]5C4=O)c(C)c3)CC2=O)cc1 226405195 JCELJHDYBMNUSS-NUEVYEGOSA-N 472.541 3.964 0 50 JHAA Cc1c(C)[n+]([O-])c([C@@H](c2ccc(O)c(Cl)c2)C2C(=O)OC(C)(C)OC2=O)n1Cc1ccccc1 263588503 UYFKTGLQBFFWNC-FQEVSTJZSA-N 484.936 3.730 0 50 JHAA COc1ccc(CCNC(=O)CC2(c3oc(C)cc(=O)c3O)CCN(Cc3ccccc3)CC2)cc1 1776111268 KGGORFRPWRDEOH-UHFFFAOYSA-N 490.600 3.945 0 50 JHAA O=C(O)c1ccc(F)c(S(=O)(=O)N2CCCOc3cccc(c3)CC[C@@H]3CCCCN3CC2)c1 1857702139 BDWNAECXLSNALC-NRFANRHFSA-N 490.597 3.784 0 50 JHAA COc1ccc(-c2nc(-c3ccc(N4CCCC4)cn3)nn2[C@@H]2CCCS(=O)(=O)C2)cc1C 1875347653 BCUDTYSLWQFTRR-HXUWFJFHSA-N 467.595 3.674 0 50 JHAA COc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3cccc(Cl)c3)cc2)cc1 1149696 JNSIEMXJUFTRNU-UHFFFAOYSA-N 452.941 3.950 0 50 JHAA CS(=O)(=O)c1ccc2nc(NC(=O)c3ccc(Cn4cc(Br)cn4)cc3)sc2c1 2761365 CIXYNPVXWUKBFC-UHFFFAOYSA-N 491.392 3.959 0 50 JHAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc4ccccc34)c(=O)n2[C@H]1c1ccc2c(c1)OCO2 2997392 XMAATOCWKARXBA-PNZYDNNZSA-N 498.560 3.680 0 50 JHAA COc1ccc([C@@H]2N[C@H](C(=O)O)Cc3c2[nH]c2ccccc32)cc1Cn1nnc2ccccc21 8837258 RLNKKIKRXDRZKK-URXFXBBRSA-N 453.502 3.658 0 50 JHAA biogenic CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc(Br)c3)c(=O)n2[C@@H]1c1cccs1 8915394 VPQYNHMDHYLTHT-QIPHDZALSA-N 489.416 3.622 0 50 JHAA O=C(O)c1cc(N2C(=O)[C@@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)ccc1N1CCOCC1 8925969 AUUMSPLIEMMDMQ-CVQXOBEKSA-N 480.520 3.618 0 50 JHAA C[C@H]1CCCN(Cc2cc(-c3ccc4c(c3)OCO4)ccc2OCC(=O)N2CCOCC2)C1 11841575 SGOXLJSSMFTDHY-IBGZPJMESA-N 452.551 3.552 0 50 JHAA Cc1cc(C)nc(S[C@@H]2C[C@@H](C(=O)N3CCCN(C)CC3)N(CC3=CC[C@H]4C[C@@H]3C4(C)C)C2)n1 11977625 AIXCUCBCTRLOHI-KIHHCIJBSA-N 483.726 3.785 0 50 JHAA COc1ccccc1-c1cc2c(c(OC)c1)OCCN(C(=O)c1cccc(N3CCNC3=O)c1)C2 11999754 VQUFTAMYMVGBON-UHFFFAOYSA-N 473.529 3.935 0 50 JHAA COc1ccccc1Cn1cc(C(=O)NCCC(C)C)c(=O)c(C(=O)N2CCCCCC2)c1 12218209 OHRKNFGFVFMJCR-UHFFFAOYSA-N 453.583 3.697 0 50 JHAA COCC[C@@H]1CCCCN1C(=O)C[C@]1(c2ccccc2)CC(=O)N(Cc2cccs2)C1=O 12279639 BZKHEWSPXYEFDV-NBGIEHNGSA-N 454.592 3.753 0 50 JHAA COCCN1C(=O)N(Cc2cccc(OC)c2)C(=O)C12CCN(Cc1cc(C)cc(C)c1)CC2 14536477 YHGGUOJPZJRGLX-UHFFFAOYSA-N 465.594 3.757 0 50 JHAA COCCCN1C(=O)N(Cc2ccc(OC)cc2)C(=O)C12CCN(Cc1cccc(F)c1F)CC2 14540968 JCRFCWPXXBVAIL-UHFFFAOYSA-N 487.547 3.809 0 50 JHAA COc1cccc(CN2C(=O)N(CCC(C)C)C3(CCN(Cc4ccncc4)CC3)C2=O)c1 14753414 ZLUUBXKLGCIYTC-UHFFFAOYSA-N 450.583 3.935 0 50 JHAA O=C1N(CCCc2cccnc2)C(=O)C2(CCN(Cc3nccs3)CC2)N1Cc1ccccc1 14753973 OHNMUAFRUVOLPL-UHFFFAOYSA-N 475.618 3.970 0 50 JHAA CCOC(=O)[C@@H]1CCCN(Cc2cc3ccc(OC)cc3n(Cc3ccccc3F)c2=O)C1 14885498 QNQCUJVZHNIBTF-HXUWFJFHSA-N 452.526 3.973 0 50 JHAA COc1cccc(-n2c(CNC(=O)c3ccccc3C(F)(F)F)nnc2SCCN(C)C)c1 14991625 CNDLUTTWBDPZDW-UHFFFAOYSA-N 479.528 3.878 0 50 JHAA COC(=O)c1c(S(=O)(=O)Nc2ccccc2C)sc2c1CCN(C(=O)c1ccccc1)C2 14999488 PXWOSUIOZYAKEP-UHFFFAOYSA-N 470.572 3.842 0 50 JHAA CC(C)CCC(=O)N1CCC([C@@]2(c3cccnc3)NC(=O)N(CCc3cccs3)C2=O)CC1 15004071 LGEQYSZQXTUOBS-VWLOTQADSA-N 468.623 3.808 0 50 JHAA CCOc1ccccc1N(CC(=O)NCCc1ccccc1)S(=O)(=O)c1ccc(C)cc1 16693476 BVERTVPTIAWQBP-UHFFFAOYSA-N 452.576 3.948 0 50 JHAA CN1CCN(C(=O)/C(=C/c2ccc(Br)cc2)NC(=O)c2ccccc2Cl)CC1 19782171 BBZSAIQKSMSFNW-RGEXLXHISA-N 462.775 3.647 0 50 JHAA O=C(COc1ccc(Cl)cc1Cl)NCCNC(=O)c1nc(-c2ccc(Cl)cc2)no1 20479143 QATXCIVTZWKYJN-UHFFFAOYSA-N 469.712 3.622 0 50 JHAA COC(=O)[C@@H]1CCCCN1C1CCN(c2ccc(CC(=O)NCCc3cccc(F)c3)cc2)CC1 55183367 TUZNSBKIQUWFCB-SANMLTNESA-N 481.612 3.723 0 50 JHAA CCCCCc1nc2ccccc2c(=O)n1NC(=O)c1c(O)c2ccccc2n(CCC)c1=O 100551422 OFAPWVHVBQOQCD-UHFFFAOYSA-N 460.534 3.944 0 50 JHAA O=C(Nc1ccc(F)cc1)C1CCN(C(=O)c2ncn3c2CO[C@@H](c2ccc(F)cc2)C3)CC1 169758835 CIPHRPWADBJCGI-JOCHJYFZSA-N 466.488 3.924 0 50 JHAA COC(=O)C[C@H](c1ccccc1OCCc1ccc2c(c1)CCO2)c1c(O)cc(C)oc1=O 253406068 IRXLGBSLHSBIRE-HXUWFJFHSA-N 450.487 3.905 0 50 JHAA biogenic COCCCN(C[C@@H]1CCCN2CCCC[C@H]12)C(=O)CCc1c(C)c2ccc(O)cc2oc1=O 409413795 DFSRYQZMUDBLBB-GBXCKJPGSA-N 470.610 3.869 0 50 JHAA biogenic COc1ccccc1-n1nccc1[C@@H]1OCC[C@H]1C(=O)N1CCC[C@H](OCC(F)(F)F)C1 1358030788 LYIXGYGQOCWJGP-RZQQEMMASA-N 453.461 3.528 0 50 JHAA CCOC(=O)c1c(NC(=O)COC(=O)c2ccc(NC(=O)c3ccccn3)cc2)sc(C)c1C 1875255018 HNYBJAZBJJGNPJ-UHFFFAOYSA-N 481.530 3.984 0 50 JHAA Cc1cccc([C@@H](O)CN(Cc2ccccc2)C(=O)N[C@H]2CCCN(c3cc(C)nn3C)C2)c1 2325830011 XRNMQUISUYQMIM-DQEYMECFSA-N 461.610 3.951 0 50 JHAA COc1ccc([C@H]2C[C@H](C(F)(F)F)n3ncc(C(=O)NCc4cnn(C)c4C)c3N2)cc1OC 647355 WIWBELMDGHDKRU-VQIMIIECSA-N 478.475 3.533 0 50 JHAA CCOc1ccc(NC(=O)Cc2nnc(SCC(=O)Nc3cccc(C)c3C)n2C)cc1 2871326 QEHHEBHZVCYIBV-UHFFFAOYSA-N 453.568 3.743 0 50 JHAA CCOC(=O)C1=C(c2ccccc2)NC(=O)N[C@@H]1c1cc(Br)cc(OC)c1OC 2878318 MBXFDFBWRWSYGB-GOSISDBHSA-N 461.312 3.795 0 50 JHAA CC[C@H](C)NC(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(OC)c(Br)c1 2965820 RUKLUCOBXRONJB-HNNXBMFYSA-N 469.401 3.876 0 50 JHAA COc1ccc(NC(=O)CN(C2CCCCC2)S(=O)(=O)c2ccc(F)cc2)c(OC)c1 9679236 CJXSFJVWWRZWCX-UHFFFAOYSA-N 450.532 3.805 0 50 JHAA Cc1ccccc1N1CCN(C(=O)C[C@@]2(c3ccccc3C)CC(=O)N(Cc3ccncc3)C2=O)CC1 11910257 WWGHBFMHAOQVCP-PMERELPUSA-N 496.611 3.634 0 50 JHAA Cc1ccc(CN2CCC([C@]3(c4ccccn4)NC(=O)N(C[C@H]4CCCO4)C3=O)CC2)c(C)c1 12025111 MUEMHGRYDQTYMZ-YIXXDRMTSA-N 462.594 3.537 0 50 JHAA Cc1cnc(-n2ncc(C(=O)N(C)C[C@H]3COCCO3)c2-c2cccs2)nc1-c1ccc(F)cc1 12212769 LOUHTQLUWGLQHF-IBGZPJMESA-N 493.564 3.993 0 50 JHAA CCOC(=O)N1CCC(NC(=O)c2cc(-c3csc4ccccc34)cc(-n3cnnn3)c2)CC1 12511911 ISZBBWNZCSWOHC-UHFFFAOYSA-N 476.562 3.895 0 50 JHAA Cn1c(=O)n(C)c2cc(NC(=O)CSc3nnc(-c4ccccc4O)n3-c3ccccc3)ccc21 13125461 KZQXWTUGYIWTNY-UHFFFAOYSA-N 486.557 3.561 0 50 JHAA COC(=O)c1sc2nc(CN(C)C3CCN(C)CC3)ccc2c1NC(=O)COc1ccccc1 14999035 OZOUBZZRLIGLSF-UHFFFAOYSA-N 482.606 3.626 0 50 JHAA CCOc1ccccc1[C@@H]1NC(=O)N(CC(=O)Nc2c(C)cccc2Cl)C2=C1C(=O)OC2 169758189 BZSKRJQDCKJIAF-NRFANRHFSA-N 455.898 3.563 0 50 JHAA O=C(NCCN1CCCC1)c1cc(-c2ccc(CN3CCOCC3)cc2)nc2ccc(F)cc12 205126836 BENUHBSJOJMZEE-UHFFFAOYSA-N 462.569 3.699 0 50 JHAA COc1ccc2occ([C@H]3CC(=O)Oc4cc(C)n(CCc5ccc(O)cc5)c(=O)c43)c(=O)c2c1 253399032 CNVJITJMNSEUFI-LJQANCHMSA-N 473.481 3.661 0 50 JHAA biogenic COC(=O)[C@H](OC(C)=O)[C@@H]1CC[C@@H]2[C@@H]3CC[C@@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@@H]3C(=O)C[C@@]21C 257348822 JCWFWRFSLXZQBP-WRQNEHCPSA-N 462.583 3.861 0 50 JHAA COc1ccc(NC(=O)[C@H]2CC23CCN(C(=O)Cc2ccc(N4CCNC4=O)cc2)CC3)cc1Cl 299783580 ZNCDCKZRJBWIQQ-HXUWFJFHSA-N 496.995 3.688 0 50 JHAA CC1(C)Cc2cc(C(=O)N[C@@H]3C[C@H]4CN(c5ccccn5)CCN4C3=O)sc2-c2ccccc21 1875267141 MGNCWIYWEMSVMW-GHTZIAJQSA-N 472.614 3.863 0 50 JHAA CCn1cc(S(=O)(=O)Nc2ccc3c(c2)N(C)C(=O)c2ccccc2S3)cc1C(=O)O 1875343490 KXMSBEXKIZEAKC-UHFFFAOYSA-N 457.533 3.748 0 50 JHAA CCC(=O)Nc1nc(C)c(S(=O)(=O)NCc2cc3cc(Br)ccc3[nH]2)s1 2325851414 ZBKNMNXPYOBZCF-UHFFFAOYSA-N 457.375 3.522 0 50 JHAA Cc1c(C(=O)N(CC(=O)O)Cc2cccc(Br)c2)nnn1-c1cccc2cnccc12 2325876929 FEGITCYTOUPWMS-UHFFFAOYSA-N 480.322 3.613 0 50 JHAA O=C(NC[C@H]1CCCO1)c1cc2cc(C3(O)CCN(Cc4ccc5c(c4)OCCO5)CC3)ccc2o1 12135427 WDUMTXVPXQRDNL-JOCHJYFZSA-N 492.572 3.596 0 50 JHAA CN1C(=O)C[C@](CC(=O)N2CCCC[C@@H]2c2nccn2C)(c2ccc(-c3ccccc3)cc2)C1=O 12150881 FFHKTSZCRLRIKF-LXFBAYGMSA-N 470.573 3.858 0 50 JHAA CCCc1cc(C(=O)NCc2cc(NS(=O)(=O)c3ccccc3Cl)cc(C(=O)OC)c2)no1 12161536 PYKYSMJEFRQPIH-UHFFFAOYSA-N 491.953 3.798 0 50 JHAA COC(=O)c1sc2nc(CN3CCC[C@@H](C(N)=O)C3)ccc2c1NC(=O)CC1CCCCC1 14987603 BLHSVTZRZRZMOX-MRXNPFEDSA-N 472.611 3.689 0 50 JHAA CCOC(=O)N1CCC(N[C@@H]2CCc3c(sc4ncn(CCc5ccccc5F)c(=O)c34)C2)CC1 15001924 HLLAPVDPYOQQGG-LJQANCHMSA-N 498.624 3.908 0 50 JHAA O=C(NCCCN1CCOCC1)c1nn2c(C(F)(F)F)cc(-c3cccs3)nc2c1Cl 19758303 PBHMWEGGYPQUPJ-UHFFFAOYSA-N 473.908 3.582 0 50 JHAA CC[C@@H](C)NC(=O)c1cn(C2CCCC2)cc(C(=O)N2CCN(Cc3cccc(C)c3)CC2)c1=O 20448773 PLHNAYKOWPZTGE-OAQYLSRUSA-N 478.637 3.758 0 50 JHAA CCOC(=O)C1=C(NC(=O)CSc2nnc3c4ccccc4n(CC)c3n2)S[C@@H]2CCC[C@@H]12 334161221 WRZITEMEDFQPET-GDBMZVCRSA-N 483.619 3.898 0 50 JHAA Cc1sc2ncn(NC(=O)CSCc3cc(=O)n4ccsc4n3)c(=O)c2c1-c1ccccc1 899883739 GOQHVBVUCGTEIN-UHFFFAOYSA-N 495.611 3.506 0 50 JHAA COc1ccc(-c2cc(C(=O)N(C)CCc3noc(-c4ccc(F)cc4)n3)no2)cc1OC 1857799761 ZUUPYRCOAWLOTC-UHFFFAOYSA-N 452.442 3.863 0 50 JHAA CCCc1nc(C(C)(C)NC(=O)c2cccc(C(=O)NC(C)(C)c3noc(CCC)n3)c2)no1 2325725121 PHZRNXRVSGLUFU-UHFFFAOYSA-N 468.558 3.688 0 50 JHAA Cc1cc(F)cc(Br)c1C(=O)N[C@H]1CN(C(=O)[C@@H]2Cc3ccc(F)cc3O2)C[C@H]1C 2325829342 HDLLMXGVBBQUFQ-LWLIDHTLSA-N 479.321 3.616 0 50 JHAA COc1csc(S(=O)(=O)NC(=O)c2csc(-c3cc(Br)cs3)n2)c1OC 2325875199 JTMRHPGKYCDRDI-UHFFFAOYSA-N 495.423 3.832 0 50 JHAA O=C(Nc1ccc(I)cc1C(=O)N1CCOCC1)c1ccc(Cl)cc1 644163 LPFPEPPZIUDIRF-UHFFFAOYSA-N 470.694 3.669 0 50 JHAA CCOc1ccc(C(=O)NC(=S)Nc2ccccc2N2CCOCC2)cc1Br 1114970 WJHPWTQDDYYWHO-UHFFFAOYSA-N 464.385 3.811 0 50 JHAA O=c1nc2s/c(=C\c3cn(-c4ccccc4)nc3-c3cccs3)c(=O)n2nc1-c1ccccc1 1129299 MNAHBWAFOJJFHZ-ZHZULCJRSA-N 481.562 3.640 0 50 JHAA CC1=C(C(=O)Nc2ccc(Cl)cc2)[C@@H](c2ccc3c(c2)OCO3)n2nc(CCCO)nc2N1 1890654 UKYUGVZMCUJQTD-OAQYLSRUSA-N 467.913 3.513 0 50 JHAA CCOC(=O)c1ccc(NC(=O)CN(c2ccc(OCc3ccccc3)cc2)S(C)(=O)=O)cc1 2869213 AZFVHWFBXOXBLM-UHFFFAOYSA-N 482.558 3.847 0 50 JHAA FC(F)(F)COc1nc(OCC(F)(F)F)nc(N2CCN(C34CC5CC(CC(C5)C3)C4)CC2)n1 8856089 JPFYEJLCXMKXPB-UHFFFAOYSA-N 495.468 3.845 0 50 JHAA CC[C@@H](Sc1nc(SC)ns1)C(=O)N[C@@H](CSCc1ccccc1)C(=O)OC 10035000 CABIYXNLKYUSDS-UONOGXRCSA-N 457.668 3.722 0 50 JHAA COc1ccccc1OC1CCN(C(=O)c2ccc(-n3cc(NC(=O)[C@@H]4CCOC4)cn3)cc2)CC1 11967828 QTCQWOBTBXIUDH-HXUWFJFHSA-N 490.560 3.540 0 50 JHAA COc1ccc(CNCCOc2ccccc2)cc1OC[C@@H](O)CN(C)Cc1ccccc1 12072370 BCUJOAWPXSAMMX-DEOSSOPVSA-N 450.579 3.736 0 50 JHAA Cn1ccnc1SCCNC1CCN(c2ccc(CC(=O)NCc3ccccc3)cc2)CC1 12151115 VYBQGXVRORSBKS-UHFFFAOYSA-N 463.651 3.630 0 50 JHAA COc1ccc(C(=O)COC(=O)[C@H](C)N2C(=O)[C@@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)cc1 12381080 VSOUUZWNSQCSGE-KJJIFOOQSA-N 495.531 3.702 0 50 JHAA CCC[C@@]1(C2CCN(C(=O)c3cccc4ccccc34)CC2)NC(=O)N(C[C@H]2CCCO2)C1=O 14878995 YIHVJTVBFBEZHO-ZBLYBZFDSA-N 463.578 3.962 0 50 JHAA COCC(=O)Nc1cc(C(=O)N[C@H](C)Cc2cccnc2)c2c(c1)ncn2CCc1ccccc1 14881820 HIYVEXDAKDXZCU-LJQANCHMSA-N 471.561 3.620 0 50 JHAA CN1C[C@H](S(=O)(=O)c2ccccc2)C(S(=O)(=O)c2ccccc2)=C[C@H]1c1ccccc1 252509408 YNAPHZNHYCSQSJ-UPVQGACJSA-N 453.585 3.873 0 50 JHAA O=C(CNC(=O)CC12CC3CC(CC(C3)C1)C2)NCc1ccc(N2CCc3ccccc3C2)nc1 1875341656 BEZYJXKKZUYHSJ-UHFFFAOYSA-N 472.633 3.983 0 50 JHAA Cc1cc(CNC(=O)N2CCC[C@@H](CNC(=O)Nc3cccc(F)c3)C2)cc(N2CCCC2)n1 1875342333 LMHSCGAZDYPTJS-IBGZPJMESA-N 468.577 3.873 0 50 JHAA Cc1ccc(N2CCC(c3nc(-c4cccn5ccnc45)nn3-c3cccc(C(N)=O)c3)CC2)nc1 1875349182 PPMYVSDMGAKNNW-UHFFFAOYSA-N 478.560 3.768 0 50 JHAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3c(OC)ccc4ccccc34)c(=O)n2[C@@H]1c1ccccc1 2075568 TXBSEWVXISJPHV-QKSFETHESA-N 484.577 3.960 0 50 JHAA CCOC(=O)N1CCN(C(=O)C2CCN(Cc3cccc(OCc4ccccc4)c3)CC2)CC1 8683681 BMNGYCBSDFTGCP-UHFFFAOYSA-N 465.594 3.778 0 50 JHAA COc1ccc(N([C@H](C)C(=O)Nc2ccccc2C(=O)NC2CCCCC2)S(C)(=O)=O)cc1 8983486 YGULRRXKKMAUPI-QGZVFWFLSA-N 473.595 3.551 0 50 JHAA CCOc1ccc(NC(=O)CSc2nnc(CC(=O)Nc3ccccc3OC)n2CC)cc1 9262008 OPNMDEWSDKLRCB-UHFFFAOYSA-N 469.567 3.617 0 50 JHAA CCN1CCC[C@@H]1CNC(=O)c1cnn(-c2ncc3c(n2)-c2cc(OC)ccc2CC3)c1C1CC1 12027914 LVXDBXMYGFIZKE-HXUWFJFHSA-N 472.593 3.528 0 50 JHAA CCNC(=O)c1cn([C@H](C)CC)cc(C(=O)NCCc2c(C)[nH]c3c(F)cc(F)cc23)c1=O 12184229 MYYABAHECXOOJB-CYBMUJFWSA-N 458.509 3.609 0 50 JHAA Cc1ccccc1-n1nnnc1[C@@H](c1ccccc1)N(C)C(=O)CC[C@]1(Cc2ccco2)CCC(=O)N1 12245478 QRWGYXKUUHBNET-IAPPQJPRSA-N 498.587 3.783 0 50 JHAA CN1CCC[C@H](CNC(=O)c2cc(NC/C=C/c3ccccc3)cc(S(=O)(=O)NC(C)(C)C)c2)C1 14741862 KHEKRJPZENYTEF-QWDXWUACSA-N 498.693 3.960 0 50 JHAA O=C(c1cc2ncc(Br)cn2n1)N1CCN(Cc2c(Cl)cccc2Cl)CC1 20028608 VRHKJJPDZZWTIZ-UHFFFAOYSA-N 469.170 3.757 0 50 JHAA COc1ccc(OC)c(C(=O)N(Cc2cccc(OCCN3CCOCC3)c2)Cc2ccccn2)c1 20452827 LDPQOBWPMHRGTN-UHFFFAOYSA-N 491.588 3.652 0 50 JHAA CN1CCN(Cc2cc(-c3ccc(F)cc3)ccc2OCC(=O)NCc2cccs2)CC1 20997959 XIPTVSBGMUOSLF-UHFFFAOYSA-N 453.583 3.997 0 50 JHAA COC(=O)c1ccc(OC[C@@H](O)CN2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1 22916709 PMRYANWRESAJAB-VWLOTQADSA-N 460.574 3.620 0 50 JHAA O=C(Nc1ccc(Cc2ccncc2)cc1)C1CCC(N2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)CC1 100619312 UMAYQQWBCOMGCL-SGHFTKFCSA-N 455.558 3.977 0 50 JHAA Cc1ccc(C(=O)[C@H](C)OC(=O)c2ccc(N3C(=O)[C@@H]4[C@H]5C=C[C@@H]([C@@H]6C[C@@H]56)[C@H]4C3=O)cc2)cc1 239128736 KRSNHIFJDNQGEF-GIYXBHJWSA-N 455.510 3.981 0 50 JHAA O=C(NCc1nccc(O)n1)N1CCC[C@@]2(CCN(Cc3ccc(Cl)c(Cl)c3)C2)C1 1857531661 QHHDFZDBYSWSIB-NRFANRHFSA-N 450.370 3.687 0 50 JHAA COc1ccc(-c2ccc(C(=O)N3CCCCNC(=O)C[C@@H]4CCCCN4CCC3)o2)cc1 2100533514 STURVVKXJMYPCD-NRFANRHFSA-N 453.583 3.942 0 50 JHAA COc1cc(-c2nc(COC(=O)[C@H](NC(=O)c3cc(Cl)ccc3F)[C@H](C)O)cs2)ccc1O 2325860850 XFPHNLQGJFVKIG-JEOXALJRSA-N 494.928 3.539 0 50 JHAA COCCCNC(=O)CN(Cc1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccc(Cl)cc1 3004042 YMXOBYHQCPDUTB-UHFFFAOYSA-N 479.813 3.990 0 50 JHAA COc1cc(Br)c([C@H]2CC(=O)Nc3cc(OC)c(OC)c(OC)c32)cc1OC 8594252 RYKZCUHCGNAYTE-LLVKDONJSA-N 452.301 3.966 0 50 JHAA Cn1cc(S(=O)(=O)N2CCCCCC2)cc1C(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1 8610040 KRASUKWFIQOZKV-UHFFFAOYSA-N 498.571 3.571 0 50 JHAA Cc1nc(C(=O)N2CCC([C@@]3(Cc4cccc(F)c4)NC(=O)N(CC(C)C)C3=O)CC2)cs1 12097110 DZEFLKMEKTVRCV-XMMPIXPASA-N 472.586 3.632 0 50 JHAA CCN(Cc1ccccc1)C(=O)C[C@@]1(c2ccccc2Cl)CC(=O)N(CCCOC)C1=O 12163774 FIEJGYHDALNAPC-VWLOTQADSA-N 456.970 3.812 0 50 JHAA C[C@@H](Cc1ccc2c(c1)OCO2)CN1CCC([C@]2(CCc3ccccc3)NC(=O)NC2=O)CC1 12164204 HRHTYKSOMJNTEB-PPHZAIPVSA-N 463.578 3.517 0 50 JHAA Cc1ncc2c(c1CNS(=O)(=O)Cc1ccccc1)CCN(C(=O)[C@H](C)c1ccccc1)C2 12243005 JBNSXXVIHRPWJB-LJQANCHMSA-N 463.603 3.698 0 50 JHAA Cc1ccc(NC(=O)CSc2nc3ccc(I)cc3c(=O)[nH]2)c(C)c1 16393534 JVOOVYARCKTXOM-UHFFFAOYSA-N 465.316 3.875 0 50 JHAA C[C@H](NC(=O)c1ccccc1NC(=O)COC(=O)C12C[C@H]3C[C@@H](CC(O)(C3)C1)C2)c1ccccc1 221959832 MPWFAFLSXKFJAO-KINFCXTISA-N 476.573 3.991 0 50 JHAA COc1ccc(NC(=O)[C@@H]2[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@H]3[C@@H]3c4ccccc4C=CN23)cc1 245310412 JCIZSPTVSDDPDB-XPGKHFPBSA-N 479.536 3.845 0 50 JHAA O=C(NC[C@@H]1CCC2(CCN(C(=O)c3cn4cc(Cl)ccc4n3)CC2)O1)c1ccccc1F 299761017 QPBQZYFUJXKHJC-KRWDZBQOSA-N 470.932 3.711 0 50 JHAA O=C(COc1ccc2ccc(=O)oc2c1)N[C@@H](Cc1ccc(O)cc1)c1nc2ccccc2[nH]1 1875253806 ZRIOGMWEVBUVNJ-QFIPXVFZSA-N 455.470 3.854 0 50 JHAA Cc1cc(Br)cc(C)c1N1CCC[C@@H](NC(=O)[C@@H](Cc2ccccc2)n2cnnn2)C1 2325829971 XCHNYSPCVDRMIZ-NHCUHLMSSA-N 483.414 3.621 0 50 JHAA CC(C)(C)c1ccc(C(=O)N2CSC[C@@H]2C(=O)O[C@@H]2C[C@@H](c3ccccc3)NC2=O)cc1 2325876928 FEBIDMOUNCDLAO-PWRODBHTSA-N 452.576 3.672 0 50 JHAA COc1ccc([C@H]2C[C@@H](C(F)(F)F)n3nc(C(=O)NCc4cn(C)nc4C)cc3N2)cc1OC 647012 OKFUNQZGOAYLBI-BEFAXECRSA-N 478.475 3.533 0 50 JHAA CC1=C(C(=O)OCCc2ccccc2)[C@H](c2cc3c(cc2Br)OCO3)NC(=O)N1C 727824 VHVULNVHVDUGBS-FQEVSTJZSA-N 473.323 3.934 0 50 JHAA Cc1ccc(S(=O)(=O)c2nc(S(=O)(=O)Cc3ccccc3)sc2NC[C@H]2CCCO2)cc1 1121637 QNQITWOVBBTGKB-GOSISDBHSA-N 492.644 3.849 0 50 JHAA Cc1onc(-c2ccccc2Cl)c1C(=O)Nc1ccc(OCC(=O)N2CCOCC2)cc1 1157439 HITDZAVSZADBHH-UHFFFAOYSA-N 455.898 3.793 0 50 JHAA CC(=O)c1cccc(NC(=O)C2CCN(S(=O)(=O)c3ccc(Br)cc3)CC2)c1 1158509 SPTWNHRRSCKRAY-UHFFFAOYSA-N 465.369 3.691 0 50 JHAA COC(=O)c1cccc(NC(=O)/C(=C\c2ccc(OC)cc2)NC(=O)c2ccccc2OC)c1 1205155 OBVLIESJWQCSMX-PXLXIMEGSA-N 460.486 3.900 0 50 JHAA Cc1ccc(S(=O)(=O)N(CCCO)C[C@H](O)Cn2c3ccccc3c3ccccc32)cc1 2999386 JCNWPEQPKNPEQM-FQEVSTJZSA-N 452.576 3.537 0 50 JHAA CC(C)N(CCCCOCC(=O)NS(C)(=O)=O)c1cnc(-c2ccccc2)c(-c2ccccc2)n1 3990451 QXWZQTURMXZVHJ-UHFFFAOYSA-N 496.633 3.898 0 50 JHAA fda CCc1ccc(NC(=O)COc2ccc(N3C[C@H](C(=O)NCc4ccccc4)CC3=O)cc2)cc1 9233632 WDPXVZGILGWNGI-JOCHJYFZSA-N 471.557 3.936 0 50 JHAA O=C(NC(=S)Nc1ccccc1C(=O)O)c1cc(I)ccc1Cl 9762983 REUOLUFEFMWVKF-UHFFFAOYSA-N 460.680 3.770 0 50 JHAA COC(=O)c1cc(CNC(=O)Cc2csc(C)n2)cc(NS(=O)(=O)c2ccccc2Cl)c1 11912297 FLELKMQKKZOXFD-UHFFFAOYSA-N 493.994 3.551 0 50 JHAA C[C@H](NC(=O)COc1ccccc1)c1nnc2n1CCN(Cc1cnc(-c3ccccc3)s1)CC2 12282317 HNNTYYURUDPSOQ-IBGZPJMESA-N 488.617 3.716 0 50 JHAA COc1ccc(CCN2C(=O)N[C@@](C)(C3CCN(C(=O)CC4=CCCCC4)CC3)C2=O)cc1 14961113 KNEPNDFBBLXQRS-SANMLTNESA-N 453.583 3.677 0 50 JHAA COc1ccc(OC)c(CN(C)Cc2nnc(SCc3ccccn3)n2C[C@H]2CCCO2)c1 14977714 JKSWHHAFHDUCLU-OAQYLSRUSA-N 469.611 3.794 0 50 JHAA O=C(NCCc1ccccc1)c1cn(C[C@@H]2CCCO2)cc(C(=O)NC2CCCCCCC2)c1=O 14982414 NIVQDRACHJFVBR-QHCPKHFHSA-N 479.621 3.843 0 50 JHAA CC(=O)N1CCN([C@@H]2c3cccc4cccc(c34)[C@@H]2NS(=O)(=O)c2ccc(Cl)cc2)CC1 19811033 XIDNPQUXDMYGQB-BJKOFHAPSA-N 469.994 3.732 0 50 JHAA COCO[C@@H]1CCC[C@]2(C)[C@H]1[C@@H](Oc1ccc(OC)cc1)[C@H]1O[C@@]2(O)C[C@H]2CC[C@@]1(O)C2(C)C 101142100 SNODOMZHHYXHQH-QCESDEBSSA-N 476.610 3.897 0 50 JHAA Cc1ccccc1CNC(=O)C1CCN(C(=O)c2ncn3c2CO[C@@H](c2ccccc2)C3)CC1 169758729 NPSALRCEGOGTTM-XMMPIXPASA-N 458.562 3.632 0 50 JHAA CCCCNc1ncc(C(=O)NCc2ccc(-n3ccnc3)cc2)c(NC2CCC(O)CC2)n1 205861137 NPVXOWLPOFYACO-UHFFFAOYSA-N 463.586 3.520 0 50 JHAA C[C@H](OC(=O)[C@@H]1CC(=O)N([C@@H]2CCC[C@@H](C)[C@@H]2C)C1)C(=O)Nc1ncc(Cl)cc1Cl 229417227 JJJICDVXLTVPOQ-XBRDJLCQSA-N 456.370 3.932 0 50 JHAA COc1ccc(Cl)cc1NC(=O)[C@H](Cc1ccccc1)N1C(=O)[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@H]34)[C@H]2C1=O 239046969 GAPYKQIMVZAMDX-LQJXHGKSSA-N 476.960 3.952 0 50 JHAA COc1cc(Cl)c(C)cc1N1C(=O)[C@@H]2[C@@H]3CCCN3[C@@]3(C(=O)Nc4ccc(Cl)cc43)[C@H]2C1=O 248165584 RGZIZTOBDNFVLF-FROCWPDGSA-N 486.355 3.742 0 50 JHAA O=C(Nc1ccc(-c2nnc3n2CCCCCC3)cc1)c1c[nH]n2c1nc(=O)c1ccccc12 919696261 CNKVOEMPVGSEQN-UHFFFAOYSA-N 453.506 3.803 0 50 JHAA O=C(CSc1ncccc1C(=O)NCc1nc2c(s1)CCCC2)Nc1ccc2c(c1)OCO2 1875349864 QDQSYEGXIQIQFW-UHFFFAOYSA-N 482.587 3.806 0 50 JHAA Cc1nc2ccc(-n3cc(CCCCC(=O)N4CC5(CCOCC5)C[C@H]4CC(=O)O)nn3)cc2s1 1875354462 WUJZWNPERRHZQJ-HXUWFJFHSA-N 497.621 3.771 0 50 JHAA CCc1nnc(NC(=O)[C@H](C)[C@H](C)N=c2[nH]c(C(F)(F)F)nc3ccc(OC)cc23)s1 2325862568 ZGDFJXLVIXCSCJ-ZJUUUORDSA-N 454.478 3.568 0 50 JHAA COc1ccccc1N1CCN(C(=O)c2ccccc2N(Cc2ccccc2)S(C)(=O)=O)CC1 839709 HPKCZYFZTFVWSF-UHFFFAOYSA-N 479.602 3.624 0 50 JHAA Cc1cc(NS(=O)(=O)c2ccc(NC(=O)[C@@H](C)Oc3cccc(Cl)c3)cc2)nc(C)n1 1218678 GHIQRWKSGFTMOL-CQSZACIVSA-N 460.943 3.954 0 50 JHAA COc1ccccc1C(=O)NCc1nnc(SCC(=O)Nc2ccc(C(C)C)cc2)n1C 9263814 OOOSBEXFTKOISX-UHFFFAOYSA-N 453.568 3.608 0 50 JHAA Cc1nc2ccc(C(=O)NC[C@@H]3CCC4(CCN(C(=O)Cc5ccccc5)CC4)O3)cc2nc1C 11881679 MVVYIPWPJCWRJR-QHCPKHFHSA-N 472.589 3.759 0 50 JHAA COc1cccc(CC(=O)N2CCC3(CC2)c2ccccc2[C@@H](NC(=O)c2ccccn2)[C@@H]3OC)c1 12100027 FPLZZXHMHXMYGX-SXOMAYOGSA-N 485.584 3.693 0 50 JHAA COCC(=O)Nc1cc(C(=O)N[C@H](C)c2cccc(OC)c2)c2c(c1)nc(-c1ccncc1)n2C 14995277 PSAAWMJFGDUDJH-MRXNPFEDSA-N 473.533 3.720 0 50 JHAA CCOC(=O)CN(C)Cc1ccc2c(NC(=O)c3cccc(C)c3C)c(C(=O)OC)sc2n1 14999437 FFGFEECSOBPXES-UHFFFAOYSA-N 469.563 3.947 0 50 JHAA COC(=O)c1ccccc1NC(=O)C1=C(C)NC(=S)N[C@H]1c1ccccc1OCC(C)C 16362174 RTSSZSHOEMYQMW-NRFANRHFSA-N 453.564 3.940 0 50 JHAA CC(C)CCn1cc(C(=O)NC2CCCC2)c(=O)c(C(=O)N2CCN(Cc3cccc(F)c3)CC2)c1 19228911 ZGMNAVRWVGHPES-UHFFFAOYSA-N 496.627 3.664 0 50 JHAA C[C@@H](NC(=O)CCc1ccccc1)c1nnc2n1CCN(Cc1cccc3cccnc13)CC2 20991897 FVVZVPGSHRQMHL-HXUWFJFHSA-N 454.578 3.695 0 50 JHAA COc1ccc2c(c1)[C@]1(C(=O)N2)[C@H](C(=O)c2ccc3c(c2)OCO3)[C@H](c2ccc(F)cc2)CN1C 230090989 CZSNLUMFYPBMKZ-KKCLFWLVSA-N 474.488 3.939 0 50 JHAA Cn1cc(C[C@H](NC(=O)OC(C)(C)C)C(=O)NC[C@H]2COc3ccccc3O2)c2ccccc21 263586013 OYEPFCOWMNVWLY-ICSRJNTNSA-N 465.550 3.570 0 50 JHAA biogenic CC[C@H]1CN(C(=O)NC2CCN(c3cc(C)[nH]n3)CC2)[C@H](CC)CN1C(=O)OCc1ccccc1 1875326033 YIWXYSKFQHLWIQ-PKTZIBPZSA-N 482.629 3.908 0 50 JHAA CCN(CC)S(=O)(=O)c1cc(C)c(C)c(NC(=O)N2CCOC[C@@H]2c2ccc(OC)cc2)c1 1875326988 NVPNGJOIDOVHBB-HSZRJFAPSA-N 475.611 3.948 0 50 JHAA Cc1cccc(N2C(=O)NC(=O)[C@@](CCc3ccccn3)(Cc3ccc4c(c3)OCO4)C2=O)c1 1127764 CBGCDGLCGFXJEC-AREMUKBSSA-N 457.486 3.563 0 50 JHAA COc1ccc(NC(=O)COc2ccc(S(=O)(=O)Nc3ccc(C)cc3)cc2)cc1OC 2890850 KOLWFSAFPBCDLG-UHFFFAOYSA-N 456.520 3.831 0 50 JHAA C[C@@H](NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 8660762 JPFVMXRPOCQYFR-KWJFTMPMSA-N 488.635 3.604 0 50 JHAA COc1cc(=O)n2c(c1C(=O)N1CCc3ccccc3C1)CCN(C[C@@H](C)c1ccccc1)CC2 11788120 WVZRMRQYPBXWEU-OAQYLSRUSA-N 471.601 3.717 0 50 JHAA COCC(=O)Nc1cc(C(=O)N2CCCC[C@@H]2c2nccn2C)cc2nc(-c3ccccc3)n(C)c12 12025768 PTTQKMRGQQEPGK-JOCHJYFZSA-N 486.576 3.926 0 50 JHAA O=C(Nc1ccc(F)c(F)c1)[C@@H]1CC12CCN(C(=O)CN1C[C@H](c3ccccc3)CC1=O)CC2 12212329 BWTSDKIMHBPRBO-QUCCMNQESA-N 467.516 3.548 0 50 JHAA COc1cccc(CCc2nc3cccnc3n2C2CCN(C(=O)[C@@H]3CCCCN3C)CC2)c1 14882528 MNLVRWBDLWJUIM-DEOSSOPVSA-N 461.610 3.873 0 50 JHAA O=C(Nc1nc2c(s1)C(=O)C[C@@H](C(=O)N1CCN(C3CCCCC3)CC1)C2)c1cccc(F)c1 20996259 LBAMHTONWXSHJQ-KRWDZBQOSA-N 484.597 3.757 0 50 JHAA O=C(CC[C@H]1NC(=O)c2ccccc2NC1=O)N[C@@H]1CCCc2c1[nH]c1ccc(Cl)cc21 888090167 GLDFYMZPKPJXFZ-WOJBJXKFSA-N 450.926 3.846 0 50 JHAA O=C(Nc1ccsc1C(=O)NCc1nc(-c2ccncc2)n[nH]1)c1ccc(Br)cc1 1875333763 KNZBYKVPPFSEDR-UHFFFAOYSA-N 483.351 3.873 0 50 JHAA O=C(NC[C@H]1CC2(CC2)CN1c1nc(-c2cccnc2)nc2ccccc12)c1ccnc(O)c1 1875359033 RQALCTAVVWXDTA-LJQANCHMSA-N 452.518 3.581 0 50 JHAA Cc1nc(O)cc(COC(=O)c2ccc(NC(=O)c3cccc(Br)c3)cc2O)n1 2325824361 ZPOBDAJLPRNGEK-UHFFFAOYSA-N 458.268 3.568 0 50 JHAA C[C@@H](N[C@H](c1cc(F)cc(Br)c1)C1CC1)C(=O)N1CCN(c2ccccn2)CC1 2325827317 BUKIIQDQYRTAIN-VFNWGFHPSA-N 461.379 3.761 0 50 JHAA CCOc1ccc(NC(=O)c2ccc(Br)c(S(=O)(=O)N3CCCC3)c2)cc1 1177460 NZEGTNVBFPTODE-UHFFFAOYSA-N 453.358 3.885 0 50 JHAA CCCOc1ccc(C(=O)Nc2sc3c(c2C(=O)N[C@H]2CCS(=O)(=O)C2)CCCC3)cc1 8769816 TVXDPIWORWPCHC-INIZCTEOSA-N 476.620 3.585 0 50 JHAA COc1ccc(C[C@@]2(CCC(=O)N3CCCN(c4nc5ccccc5o4)CC3)CCC(=O)N2)cc1 11782266 WVJPRYSBBTUADY-MHZLTWQESA-N 476.577 3.547 0 50 JHAA Cc1[nH]c(-c2ccccc2)nc1C(=O)N1CCC[C@H](CCC(=O)N(C)C2CCN(C)CC2)C1 11819159 CDVBMAXWDJYEHO-HXUWFJFHSA-N 451.615 3.570 0 50 JHAA CC1(C)C[C@H](NC(=O)c2cn(Cc3ccccn3)cc(C(=O)NC3CCCCCCC3)c2=O)CCO1 11913449 LBNWUGDYIXIUBR-OAQYLSRUSA-N 494.636 3.822 0 50 JHAA Cc1ccc(C(=O)N2CCC([C@]3(CCc4ccccc4)NC(=O)N(CCN(C)C)C3=O)CC2)cc1C 11971754 ZTYMWGBKJCIABN-LJAQVGFWSA-N 490.648 3.641 0 50 JHAA CCN(Cc1ccccc1)C(=O)c1ccc(OC2CCN(S(C)(=O)=O)CC2)c(Cl)c1 14975597 RXXRTLHFKYLBTG-UHFFFAOYSA-N 450.988 3.805 0 50 JHAA Cc1nn(C)cc1CN[C@@H]1CCc2c(sc3ncn(CCc4cccc(F)c4)c(=O)c23)C1 19938981 RBNYMBYWINGPCG-LJQANCHMSA-N 451.571 3.529 0 50 JHAA CCc1c(C)sc(NC(=S)N2CCN(Cc3ccc4c(c3)OCO4)CC2)c1C(=O)OC 20191455 HVDDCRBUPDDTSL-UHFFFAOYSA-N 461.609 3.649 0 50 JHAA Cc1cc(N2CCN(C(=O)Nc3ccc4c(c3)OCCO4)CC2)nc(NC2CCCCC2)n1 65363284 YJYUEGQGBCBQQI-UHFFFAOYSA-N 452.559 3.655 0 50 JHAA CCOC(=O)[C@@H]1CSCCN1Cn1nc(-c2c[nH]c3ccccc23)n(C[C@H]2CCCO2)c1=S 252444478 LDEXEMPIRDVZAI-UZLBHIALSA-N 487.651 3.679 0 50 JHAA COc1cccc(NC(=O)C[C@H](c2cc(OC)c(OC)c(OC)c2)c2c(O)cc(C)oc2=O)c1 253470837 GYZPQYUZVALBHF-GOSISDBHSA-N 469.490 3.849 0 50 JHAA Cn1nc(C(=O)N2CCC3(CC2)C[C@@H]3C(=O)NCC2(c3ccccc3)CCCC2)c2ccccc2c1=O 299778122 MEGZUDXNZGCCOK-XMMPIXPASA-N 498.627 3.804 0 50 JHAA COc1cccc(N(CC(=O)Nc2ccc(OC)cc2OC)S(=O)(=O)c2ccc(C)cc2)c1 827707 QFNIFFNCGSOMFX-UHFFFAOYSA-N 470.547 3.855 0 50 JHAA CCOC(=O)C1=C(c2ccccc2)NC(=O)N[C@@H]1c1cc(Br)c(OC)c(OC)c1 2874328 IYJBFAHQNWDEKA-GOSISDBHSA-N 461.312 3.795 0 50 JHAA COCC(=O)Nc1cc(C(=O)N2CCN(c3ccccc3)CC2)c2c(c1)ncn2CCc1ccccc1 11785130 MAYLVEXBWQBIKV-UHFFFAOYSA-N 497.599 3.826 0 50 JHAA CO[C@H]1[C@H](NC(=O)Cc2ccccc2)c2ccccc2C12CCN(CCCn1cccn1)CC2 11963111 VHLQNRPXPOXPFT-SXOMAYOGSA-N 458.606 3.736 0 50 JHAA O=C(Nc1cnn(-c2ccc(C(=O)N3CCC(Oc4cccnc4)CC3)cc2)c1)c1ccoc1 11974030 NIGHRMSTDRODAP-UHFFFAOYSA-N 457.490 3.796 0 50 JHAA CN(C(=O)c1cccs1)[C@H](Cc1ccccc1)C1CCN(C(=O)c2ccc3c(c2)no[n+]3[O-])CC1 11983319 PJYRIBSPTGRWHB-HSZRJFAPSA-N 490.585 3.758 0 50 JHAA CC(C)Cn1cc(C(=O)NC(C)C)c(=O)c(C(=O)N2CCC[C@H](c3nc4ccccc4[nH]3)C2)c1 12246208 XXJSVXNZRSPWOF-SFHVURJKSA-N 463.582 3.539 0 50 JHAA O=C(C[C@@]1(c2cccc(C(F)(F)F)c2)CC(=O)N(C2CC2)C1=O)N1CCN(c2ccccc2)CC1 12247383 MKHJJOCRFAHZIS-VWLOTQADSA-N 485.506 3.603 0 50 JHAA COc1cccc(C(=O)N[C@H](C)c2nnc3n2CCN(Cc2cnc(-c4ccccc4)s2)CC3)c1 12282217 MSPGTPRMAPZATQ-GOSISDBHSA-N 488.617 3.960 0 50 JHAA CC(=O)Nc1ccc(CN2CCC3(CC2)C(=O)N(CCCc2cccnc2)C(=O)N3CC(C)C)cc1 14533084 PZLARISJDSSLKK-UHFFFAOYSA-N 491.636 3.928 0 50 JHAA Cc1ccc(CNc2cc(C(=O)NC[C@@H]3CCCN(C)C3)cc(S(=O)(=O)NC(C)(C)C)c2)s1 14752955 FXJXHDDKYOYZMH-SFHVURJKSA-N 492.711 3.817 0 50 JHAA COCCn1cc(C(=O)NCC2(c3ccccc3)CCCC2)c(=O)c(C(=O)N2CCCC[C@@H]2C)c1 14886311 ALZGMBRDAKAMNR-NRFANRHFSA-N 479.621 3.751 0 50 JHAA CN(C)c1nc2cc3c(cc2cc1CN(C[C@@H]1CCCO1)C(=O)Cc1cccs1)OCO3 14956066 ZEFHUYZTYADYSM-SFHVURJKSA-N 453.564 3.841 0 50 JHAA Cc1c(C(=O)N2CCN(c3ccccc3O)CC2)cnn1-c1ncc2c(n1)-c1ccccc1CCC2 14990264 LDJNBHQGDMGXKH-UHFFFAOYSA-N 480.572 3.794 0 50 JHAA Cc1ccccc1-c1cnc(-c2ccncc2)nc1[C@@H]1CCCN(C(=O)[C@@H](C)N2CCOCC2)C1 20998918 BBVAQJSOXHTUNU-FYYLOGMGSA-N 471.605 3.941 0 50 JHAA COCCn1cc(C(=O)NC[C@H]2C[C@H]3C=C[C@H]2C32CC2)c(=O)c(C(=O)NC2CCCCCCC2)c1 104458644 FDIQJKKRDJZZLC-YOSAUDMPSA-N 481.637 3.670 0 50 JHAA O=C(c1ccc(F)cc1)N1CCC([C@@]2(Cc3ccc(F)cc3)NC(=O)N(C[C@H]3CCCO3)C2=O)CC1 299761547 VFSGSFGBVXGNPC-YIXXDRMTSA-N 497.542 3.529 0 50 JHAA CCN(Cc1ccccc1)C(=O)[C@H]1CCCN(c2cccc3c2C(=O)N(CC(C)(C)OC)C3=O)C1 299769530 XXUNSUYWWLXOIK-NRFANRHFSA-N 477.605 3.973 0 50 JHAA COCCN(C[C@H]1CCCN2CCCC[C@H]12)C(=O)Cc1c(-c2ccc(OC)cc2)n[nH]c1C 409414888 XTWNYNZIWYUDAC-ZJSXRUAMSA-N 454.615 3.676 0 50 JHAA C[C@H](OC(=O)c1c2c(nc3ccccc13)/C(=C\c1ccco1)CC2)C(=O)N(C)[C@H]1CCS(=O)(=O)C1 729049018 BERVVJXTJMAQCI-JJULMGOSSA-N 494.569 3.505 0 50 JHAA CC(C)c1ncc(Br)c(N2CC[C@@H](NC(=O)c3[nH]c4ccccc4c3Cl)[C@H](O)C2)n1 1875330078 LTYATVPOFGKYQR-HZPDHXFCSA-N 492.805 3.867 0 50 JHAA CC(C)(C)OC(=O)N1CCC2(CC1)CO[C@H](CNC(=O)NC[C@H]1CCCN1C1CCCCC1)C2 1875352038 QXTBASRWLVXIEL-YADHBBJMSA-N 478.678 3.889 0 50 JHAA Cc1ccc2c(c1)[C@@H](NC(=O)c1ccc(N3CCO[C@H](COc4ccc(F)c(F)c4)C3)nn1)CC2 2325825052 BGPZHRYQYKODGP-CVDCTZTESA-N 480.515 3.765 0 50 JHAA COc1cc(-c2nc(COC(=O)[C@@H](NC(=O)c3cc(Cl)ccc3F)[C@@H](C)O)cs2)ccc1O 2325860853 XFPHNLQGJFVKIG-WYRIXSBYSA-N 494.928 3.539 0 50 JHAA O=C(O)[C@@H](Cc1c[nH]c2cc(F)ccc12)NC(=O)[C@@H]1CCOc2ccc(Br)cc21 2325877307 OLSYIPDWLWSNTA-CRAIPNDOSA-N 461.287 3.748 0 50 JHAA COc1cc(NC(=O)C2=C(C)NC(=S)N[C@@H]2c2cccc(OC)c2OC)c(OC)cc1Cl 1061904 GHUZYQQXPCSACK-LJQANCHMSA-N 477.970 3.806 0 50 JHAA Nn1c(SCC(=O)Nc2ccc(Br)cc2F)nnc1-c1ccccc1Cl 1108425 DNBXPEJLGGRKHM-UHFFFAOYSA-N 456.728 3.945 0 50 JHAA COc1ccc(CCNC(=O)CN(c2cc(Cl)ccc2OC)S(=O)(=O)c2ccccc2)cc1 2982996 GHFLLBOLNJFHKW-UHFFFAOYSA-N 488.993 3.911 0 50 JHAA CCOC(=O)c1sc(NC(=O)CSc2nc3sc4c(c3c(=O)n2C)CCCC4)nc1C 8738116 SVPVHAGLFFMLPU-UHFFFAOYSA-N 478.621 3.546 0 50 JHAA COC(=O)c1c(S(=O)(=O)Nc2ccccc2)sc2c1CCN(C(=O)c1c(F)cccc1F)C2 11790035 AJASKFPFJPKRFG-UHFFFAOYSA-N 492.525 3.812 0 50 JHAA COCCCN1C(=O)C[C@](CC(=O)N2CCC[C@@H](c3ccccc3)C2)(c2ccccc2OC)C1=O 12159171 YDFOCZIDOOVZTH-SKCUWOTOSA-N 478.589 3.525 0 50 JHAA COC(=O)c1c(S(=O)(=O)Nc2cccc(C)c2)sc2c1CCN(C(=O)[C@H]1C[C@@H]3C=C[C@H]1C3)C2 12244782 ODGBCFIJHHXWQY-GJYPPUQNSA-N 486.615 3.741 0 50 JHAA CCN1CCC[C@@H]1CNC(=O)[C@@H]1C[C@H](CN2CCCC2)CN(Cc2ccc3ccccc3c2)C1 14743557 CPWGPNVWRDKVNT-RYRVMRHHSA-N 462.682 3.974 0 50 JHAA COCCN1C(=O)N(Cc2cccnc2)C(=O)C12CCN(C/C(Cl)=C/c1ccccc1)CC2 14754786 KNOZTLBDMQPTSC-JWGURIENSA-N 468.985 3.607 0 50 JHAA Cc1nonc1CN[C@@H]1CCc2c(sc3ncn(Cc4cccc(C(F)(F)F)c4)c(=O)c23)C1 19958490 DFNFPEQZKOSUIE-OAHLLOKOSA-N 475.496 3.864 0 50 JHAA COc1ccc(Cl)cc1NC(=S)N1CCN(Cc2ccc(OC)c(OC)c2OC)CC1 20258795 NFOSXTGRDCSZIE-UHFFFAOYSA-N 466.003 3.889 0 50 JHAA COc1ccc2ccccc2c1CN[C@@H]1C[C@@H](C(=O)NCCc2ccc3c(c2)OCO3)N(C(C)C)C1 20999308 AVJHAJXCDDLPNP-RDGATRHJSA-N 489.616 3.877 0 50 JHAA O=C(N[C@@H]1CCc2ccccc21)C1CCN(C(=O)c2ncn3c2CO[C@@H](c2ccc(F)cc2)C3)CC1 169758611 CGHGYVICNKWQKT-ILBGXUMGSA-N 488.563 3.950 0 50 JHAA COc1cccc([C@@]2(CC(=O)N(C)Cc3ccc(F)cc3)CC(=O)N(C3CCCC3)C2=O)c1 299759752 MXZAYKNNVOSAAX-AREMUKBSSA-N 452.526 3.822 0 50 JHAA Cc1cc(C)n(Cc2ccc(C(=O)N3CCC[C@@H]4CN(C(=O)c5ccccn5)CC[C@@H]43)cc2)n1 299773078 AGPBJCOMHXWGOE-NOZRDPDXSA-N 457.578 3.710 0 50 JHAA Cc1nc(NC[C@H](c2ccc(F)cc2)N2CCOCC2)c2cnn(-c3cccc(F)c3)c2n1 1875335153 UNNPUVCOXZOKQT-JOCHJYFZSA-N 450.493 3.888 0 50 JHAA COc1ccc([C@@H](NC(=O)c2cc(S(=O)(=O)NC(=O)[C@H]3CCSC3)cs2)C2CCC2)cc1 1875342391 PETHAGUBLVJFPH-JXFKEZNVSA-N 494.660 3.586 0 50 JHAA COc1ccc([C@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C/c4sccc4C)c(=O)n32)cc1 634158 NCPNKRYFXRHLOO-SRKIZSPNSA-N 468.600 3.565 0 50 JHAA COc1c(Br)cc(Br)cc1/C=c1\sc2nc3ccccc3n2c1=O 656884 JRAXMMSTPLFWDJ-AUWJEWJLSA-N 466.154 3.991 0 50 JHAA C[C@H](C(=O)Nc1sc2c(c1C(=O)NCc1ccco1)CCCC2)N1C(=O)c2ccccc2C1=O 728083 CEXOUSIZEMHHKJ-CQSZACIVSA-N 477.542 3.773 0 50 JHAA aggregator COc1ccc(C(=O)COC(=O)C2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)cc1 908943 GILBMVUANVBEFW-UHFFFAOYSA-N 467.543 3.675 0 50 JHAA Cc1ccc(NC(=O)c2cc(NC(=O)[C@@H]3CC=CC[C@@H]3C(=O)O)ccc2N2CCOCC2)cc1 1115827 NMQGWSIHJBGHRW-RTWAWAEBSA-N 463.534 3.689 0 50 JHAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(F)cc3)c(=O)n2[C@@H]1c1ccc(Cl)cc1 1836811 PAGWDSXUSIBTII-JKALPCAWSA-N 456.926 3.591 0 50 JHAA COc1cc(Nc2ncc(F)c(Nc3ccc4c(n3)NC(=O)C(C)(C)O4)n2)cc(OC)c1OC 6745792 NHHQJBCNYHBUSI-UHFFFAOYSA-N 470.461 3.633 0 50 JHAA in-man CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc4ccccc34)c(=O)n2[C@H]1c1ccccc1 8425827 XQYLJHPJADGVAV-KZVLXBEFSA-N 454.551 3.952 0 50 JHAA COC(=O)CSc1ncc(-c2ccc(F)cc2)c([C@H]2CCCN(C(=O)[C@@H](C)CC(C)=O)C2)n1 11788466 ZJXOWWFTJJTWDK-YJBOKZPZSA-N 473.570 3.869 0 50 JHAA CO[C@H]1[C@H](NC(=O)CSC)c2ccccc2C12CCN(Cc1c(C)nc3sccn13)CC2 11912054 SWDQPSIJRHYPTA-YADHBBJMSA-N 470.664 3.787 0 50 JHAA Cc1ncc2c(c1CNS(=O)(=O)c1ccsc1)CCN(C(=O)/C(F)=C/c1ccccc1)C2 12078481 FEVKIAJHAAZIRP-JJFYIABZSA-N 471.579 3.825 0 50 JHAA COc1ccc(C(=O)NCc2nnc(SCc3ccncc3)n2Cc2ccccc2)c(OC)c1 12248174 LSSCSQHQUXBNOT-UHFFFAOYSA-N 475.574 3.961 0 50 JHAA CCn1nc(C(=O)N2CCN(c3ccccc3)CC2)c2c1CCN(C(=O)c1cc(C)cc(C)c1)C2 14530994 ATUNSQIZEOELKS-UHFFFAOYSA-N 471.605 3.681 0 50 JHAA Cc1ncc2c(c1CNS(=O)(=O)c1cccs1)CCN(C(=O)Cc1ccc(F)cc1Cl)C2 14991922 FSQHKTYGGIXUAQ-UHFFFAOYSA-N 494.013 3.850 0 50 JHAA O=C(CN1N=N[C@H]2C(=O)N(c3ccc(Cl)cc3Cl)C(=O)[C@@H]21)Nc1ccc(Cl)cc1 18166076 SATMQKXJAPUZDC-HZPDHXFCSA-N 452.685 3.579 0 50 JHAA CCc1ccc2oc(=O)cc(CN3CCN(Cc4ccc(OC)c(OC)c4OC)CC3)c2c1 22752948 NXYZAGNDJPOZJX-UHFFFAOYSA-N 452.551 3.699 0 50 JHAA biogenic,in-vitro CNC(=O)[C@@H]1C[C@H](NCc2ccc(-c3ccccc3)cc2)CN1Cc1cccc(OC)c1OC 32541491 ZLWZBRQUSBCGSQ-DQEYMECFSA-N 459.590 3.850 0 50 JHAA COC(=O)C[C@H](c1cccc(O)c1)c1c(O)c(C(C)=O)cc([C@H]2OCc3cnc(C)c(O)c32)c1O 263586006 OWMVPTMESZCOFP-WXTAPIANSA-N 479.485 3.730 0 50 JHAA biogenic COc1ccc2c3c([nH]c2c1)[C@H](CC(C)C)N1C(=O)[C@@H](CCC(=O)OC(C)(C)C)NC(=O)[C@H]1C3 584566807 NXNRAECHCJZNRF-HLAWJBBLSA-N 469.582 3.637 0 50 JHAA CCc1c(-c2csc(N3CCN(C(=O)OC(C)(C)C)C[C@@H]3C(=O)O)n2)[nH]c(C)c1C(C)=O 1875379151 NRNSXOUCMREWIF-MRXNPFEDSA-N 462.572 3.722 0 50 JHAA Cc1cc(-c2cc[nH]c3nccc2-3)ccc1S(=O)(=O)N[C@@H](CO)Cc1c[nH]c2ccccc12 2325898744 YFJQJZOITYAFFB-LJQANCHMSA-N 460.559 3.853 0 50 JHAA COc1ccc([C@@H]2C[C@H](C(F)(F)F)n3ncc(C(=O)NCc4cnn(C)c4C)c3N2)cc1OC 647359 WIWBELMDGHDKRU-QFBILLFUSA-N 478.475 3.533 0 50 JHAA O=c1c2ccccc2nc(SCc2cc(=O)n3ccccc3n2)n1C[C@H]1COc2ccccc2O1 1126631 IULRAFRGPWTFQG-SFHVURJKSA-N 484.537 3.537 0 50 JHAA COc1cc(NS(=O)(=O)c2ccc(NC(=O)c3cccc4ccccc34)cc2)nc(OC)n1 1194518 NZGLUZVPKJQYKN-UHFFFAOYSA-N 464.503 3.700 0 50 JHAA CCOc1cc(C)ccc1OCc1nnc(SCC(=O)Nc2ccccc2C(=O)OC)n1C 2859499 GNWOLZYVDXKVCE-UHFFFAOYSA-N 470.551 3.619 0 50 JHAA Cc1c(NC(=S)N[C@H](NC(=O)CC(C)C)C(Cl)(Cl)Cl)c(=O)n(-c2ccccc2)n1C 8684558 NEDBYDCHUXLCFH-KRWDZBQOSA-N 492.860 3.629 0 50 JHAA CN1C(=O)/C(=C/c2ccc(OCc3ccc(I)cc3)cc2)N(C)C1=S 9296062 ANUWXBYTBJKFAG-BOPFTXTBSA-N 464.328 3.900 0 50 JHAA COc1ccc([C@]2(CC(=O)N(C)C[C@H]3Cc4ccccc4O3)CC(=O)N(CCC(C)C)C2=O)cc1 11786492 ZMHPPVGBNXLXFK-LXFBAYGMSA-N 478.589 3.590 0 50 JHAA COC(=O)c1cc(CNC(=O)c2cccc(F)c2)cc(NS(=O)(=O)c2ccccc2Cl)c1 12246632 HKJGPDIXWZVIHZ-UHFFFAOYSA-N 476.913 3.997 0 50 JHAA Cc1ccc(-n2c(SCC(=O)Nc3cccc(Br)c3)nc3c(=O)[nH]cnc32)cc1 12462128 QJDFVSQDJWSMQF-UHFFFAOYSA-N 470.352 3.911 0 50 JHAA biogenic,in-vitro O=C(c1ccn(COc2c(Cl)cccc2Cl)n1)N1N=C(C(F)F)C[C@]1(O)C(F)F 13960090 SQDKWYURIMDISN-INIZCTEOSA-N 455.195 3.647 0 50 JHAA COc1ccc(CCNC(=S)Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2)cc1OC 20259034 NZZUAYXJRSFKPS-UHFFFAOYSA-N 477.652 3.798 0 50 JHAA COc1cc2c(cc1OC)[C@@H](c1ccc(O)cc1)N([C@@H]1CC(=O)N(c3ccccc3)C1=O)CC2 42383428 GMERYILDTLUUJL-ATIYNZHBSA-N 458.514 3.689 0 50 JHAA CC1=C(C(=O)O[C@@H]2CCC[C@@H]2C)[C@H](c2ccccc2I)NC(=O)N1C 239038433 DEMDCHDYXITHLI-CXMBCZLWSA-N 454.308 3.993 0 50 JHAA O=C(Cn1cnc2c(oc3ccccc32)c1=O)N1CCCC[C@H]1c1nc(-c2ccccc2)no1 303144560 LMBRKPMPDNDMJL-SFHVURJKSA-N 455.474 3.947 0 50 JHAA COc1ccc(Cl)cc1N(CC(=O)NCc1ccncc1)S(=O)(=O)c1ccc(C)cc1 832110 RXEAAQBUMGIUNB-UHFFFAOYSA-N 459.955 3.564 0 50 JHAA O=C(CCCN1C(=O)c2ccccc2C1=O)Nc1sc2c(c1C(=O)NC[C@H]1CCCO1)CCCC2 1466155 VZWRXHPFYRSENU-MRXNPFEDSA-N 495.601 3.551 0 50 JHAA Cc1sc(NC(=S)NC(=O)COc2ccc(Br)cc2Cl)c(C(N)=O)c1C 2135910 GXDXXENNXKDPQO-UHFFFAOYSA-N 476.805 3.772 0 50 JHAA COc1ccccc1C(=O)N[C@@H]1c2ccccc2C2(CCN(Cc3cc(C(C)C)[nH]n3)CC2)[C@H]1O 11789425 IYTQIAFKLBRKHY-FTJBHMTQSA-N 474.605 3.921 0 50 JHAA COC(=O)c1cc(CNC(=O)c2cc(OC)cc(OC)c2)cc(NC(=O)Cc2ccccc2)c1 12098825 PWLGKARIVALHLO-UHFFFAOYSA-N 462.502 3.602 0 50 JHAA COc1ccc(CN(C)Cc2nnc(SCc3ccccn3)n2C[C@@H]2CCCO2)cc1OC 12150730 IOJUGCBRBZPKFZ-FQEVSTJZSA-N 469.611 3.794 0 50 JHAA Cc1c(CN2CCc3c(c(C(=O)NC4CCCC4)nn3CC(C)C)C2)c(=O)n(-c2ccccc2)n1C 14537021 GUQRVYIWQZXLPE-UHFFFAOYSA-N 490.652 3.568 0 50 JHAA O=C(NCCCc1ccccc1)c1nn(Cc2ccncc2)c2c1CN(Cc1nccs1)CC2 14753768 VDKSOYLNDCZKFE-UHFFFAOYSA-N 472.618 3.704 0 50 JHAA Cc1nc(C(=O)NC[C@@H]2CCC3(CCN(C[C@@H](C)Cc4ccc5c(c4)OCO5)CC3)O2)cs1 14881938 ZROVEYVMCXRIAY-PXNSSMCTSA-N 471.623 3.802 0 50 JHAA O=C(Cn1cnc2ccc(I)cc2c1=O)Nc1cccc(C(F)(F)F)c1 19800363 WGBJPXUAWOQYAE-UHFFFAOYSA-N 473.192 3.659 0 50 JHAA CCOC(=O)c1cnn(-c2nc(-c3ccccc3)cs2)c1CN1CCN(C(=O)c2ccco2)CC1 20271801 HUOOYXHKKUHZBO-UHFFFAOYSA-N 491.573 3.724 0 50 JHAA COC(=O)[C@@H]1C[C@H](NC(=O)c2[nH]c3ccc(Cl)cc3c2C)CN1Cc1cc(OC)cc(OC)c1 55053073 UATBUJWCDYXSNQ-JTSKRJEESA-N 485.968 3.693 0 50 JHAA COC(=O)[C@@H]1C[C@H](NC(=O)c2ccc3ccccc3n2)CN1Cc1cccc(C(F)(F)F)c1 59322866 JORLHVRTRHCHMW-RXVVDRJESA-N 457.452 3.800 0 50 JHAA COC(=O)C[C@@H](c1ccc(-c2ccc(C(C)=O)cc2)o1)c1c(O)n(CCc2cnc[nH]2)c(C)cc1=O 888088993 BFWZEWHFEWYBNW-NRFANRHFSA-N 489.528 3.986 0 50 JHAA CCn1nc(-c2nnc(-c3ccc4c(c3)S(=O)(=O)c3ccccc3C4=O)o2)c2ccccc2c1=O 1325739781 YVRLCIDTSGWVNP-UHFFFAOYSA-N 484.493 3.511 0 50 JHAA NS(=O)(=O)c1cc(C(=O)Nc2ccc(CN3CCCCCC3)cc2)sc1Br 1875255906 HTTUMFYNUZCDFT-UHFFFAOYSA-N 472.430 3.786 0 50 JHAA Cc1nn(C)c(C)c1CNC(=O)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@@H](c1ccc3c(c1)OCO3)N2 659139 AQLFWYXGJNONNJ-HNAYVOBHSA-N 476.459 3.552 0 50 JHAA O=C(COC(=O)c1ccc(Br)c(S(=O)(=O)N2CCCCC2)c1)c1ccccc1 866148 PWOPWDKCHWYQFV-UHFFFAOYSA-N 466.353 3.663 0 50 JHAA COc1ccc2c(c1)c1nc3n(c(=O)c1n2CC(=O)Nc1ccc(F)c(Cl)c1)CCS3 1427132 PEGQKHXVBRNLFU-UHFFFAOYSA-N 458.902 3.897 0 50 JHAA COc1c(C(=O)NC(=S)Nc2ccc3[nH]c(=O)[nH]c3c2)cc2ccccc2c1Br 2880060 CEPPCXJIGVSECC-UHFFFAOYSA-N 471.336 3.907 0 50 JHAA CCN1C(=O)C[C@@](CC(=O)N(CC2CCC2)C[C@H]2CCCO2)(c2cccc(C(F)(F)F)c2)C1=O 11841778 DBBHQDQHLCTPLP-YKSBVNFPSA-N 480.527 3.920 0 50 JHAA COCC(=O)Nc1cc(C(=O)NC[C@H]2OCCc3ccccc32)cc2ncn(CCc3ccccc3)c12 11912941 LZGXWDNEFAQPLY-AREMUKBSSA-N 498.583 3.908 0 50 JHAA O=C1CC[C@H](CCNCc2cc3c(cc2Cl)OCO3)N1Cc1ccc(-n2cccn2)cc1 12034732 AGDNTFZROVSDAO-LJQANCHMSA-N 452.942 3.925 0 50 JHAA COc1ccc(CN(C[C@H]2CCCO2)C(=O)CCn2ccc(C)n2)cc1OCc1ccco1 12037175 CMNADMDRYHYWKJ-OAQYLSRUSA-N 453.539 3.970 0 50 JHAA O=C1CC[C@H](CCNCc2cc3c(cc2Cl)OCO3)N1CC1(N2CCOCC2)CCCCCC1 12281477 QAGKRIMOOYBZJC-OAQYLSRUSA-N 492.060 3.965 0 50 JHAA COc1ccc(CN2CCc3c(c(C(=O)NCc4nccs4)nn3Cc3ccccc3)C2)cc1 14537864 AZRRGFJIRCQGGC-UHFFFAOYSA-N 473.602 3.885 0 50 JHAA COc1cc([C@H](CC(=O)NCc2ccco2)c2c(O)c3ccccc3oc2=O)cc(OC)c1OC 253470738 BTTQLFCYEZXJPL-SFHVURJKSA-N 479.485 3.956 0 50 JHAA CC(=O)Nc1cccc2c1ccn2CC(=O)N[C@H]1CC[C@H](CN2Cc3ccccc3C2=O)CC1 1775942376 GFEKLRZFJVOQOR-XUTJKUGGSA-N 458.562 3.931 0 50 JHAA O=C1CCc2cccc(c2)Oc2cccc3c2OC[C@]2(CN1)CN(C(=O)c1ccncc1)C[C@H]32 1857726001 DTNNGYBAJYCMFV-AMGIVPHBSA-N 455.514 3.555 0 50 JHAA O=C(Nc1nc2ccccc2n1CCCn1ccnc1)[C@H]1CS[C@@]2(c3ccccc3)CCC(=O)N12 1875254558 IUEFHEWYIIUFDQ-ATIYNZHBSA-N 486.601 3.852 0 50 JHAA Cc1ccc(NC(=O)NCC[C@@H]2CN(c3ncnc4n[nH]cc34)c3ccccc32)cc1N1CCNC1=O 1875287848 CICYMQJADMMLCS-QGZVFWFLSA-N 497.563 3.638 0 50 JHAA COc1cc(S(=O)(=O)Nc2ccc(I)cc2)c(OC)cc1Cl 1875358358 SUUQXZOSWAXMOB-UHFFFAOYSA-N 453.685 3.763 0 50 JHAA CO[C@H](C(=O)N1CCN(C(=O)c2cc(Cl)ccc2F)CC1)c1ccc(Br)cc1 2325828389 FZWSXICTJNOKKW-SFHVURJKSA-N 469.738 3.914 0 50 JHAA O=C(c1c[nH]nc1-c1cccc(OC(F)F)c1)N1CC(c2cn(-c3ccccc3F)nn2)C1 2325853876 FOJXXDFZMZQKAQ-UHFFFAOYSA-N 454.412 3.638 0 50 JHAA O=C(N[C@H](Cc1c[nH]c2cc(F)ccc12)C(=O)O)[C@H]1CCOc2ccc(Br)cc21 2325877308 OLSYIPDWLWSNTA-MAUKXSAKSA-N 461.287 3.748 0 50 JHAA COc1cc(C(=O)NC(=S)Nc2ccc3nn(-c4ccc(C)cc4)nc3c2)cc(OC)c1OC 881672 QBTUGMMJLBVCAL-UHFFFAOYSA-N 477.546 3.882 0 50 JHAA COC(=O)c1ccc(NC(=O)CN(c2ccccc2)S(=O)(=O)c2cc(C)ccc2OC)cc1 2890146 FBPRCAGETHJOQZ-UHFFFAOYSA-N 468.531 3.624 0 50 JHAA Nc1c(C(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)sc2nc3c(cc12)CCCCC3 6348537 NFYHGWBXSUEGRQ-UHFFFAOYSA-N 494.602 3.991 0 50 JHAA COCc1c(C(=O)NC2CCN(Cc3ccccc3)CC2)cnn1-c1nccc(-c2cccs2)n1 11910426 WDFFRVMXUQNIIG-UHFFFAOYSA-N 488.617 3.932 0 50 JHAA CCC[C@]1(C2CCN(C(=O)Cc3cccc4ccccc34)CC2)NC(=O)N(C[C@@H]2CCCO2)C1=O 12039453 KRQLMORSYYYZQR-NEKDWFFYSA-N 477.605 3.891 0 50 JHAA O=C(NCCOc1cccnc1)c1cnn(-c2ncc3c(n2)-c2ccccc2CCC3)c1C1CC1 12152713 FLGNXGRCDILSRO-UHFFFAOYSA-N 466.545 3.899 0 50 JHAA Cc1ccc(CCC(=O)N2CCC3(CC2)C[C@H]3C(=O)Nc2cccc(N3CCNC3=O)c2)cc1 12159622 JBCLERJFFMNQSU-QHCPKHFHSA-N 460.578 3.725 0 50 JHAA COC(=O)c1c(S(=O)(=O)Nc2cccc(C)c2)sc2c1CCN(C(=O)CCC(C)C)C2 12453941 XEDZJLUWXDTMGE-UHFFFAOYSA-N 464.609 3.965 0 50 JHAA COCCN1C(=O)N(Cc2cccnc2)C(=O)C12CCN(Cc1cccc3ccccc13)CC2 14533209 UOGZKUJNLULECP-UHFFFAOYSA-N 458.562 3.680 0 50 JHAA O=C(NCc1ccccn1)c1nn(CCc2ccccc2)c2c1CN(C(=O)c1ccccc1)CC2 14745384 QRRRGQAEINJIFT-UHFFFAOYSA-N 465.557 3.649 0 50 JHAA COc1cccc(C(=O)NCc2nnc(SCc3ccncc3)n2Cc2ccccc2)c1OC 14995201 GQSVNVDXTAWKKY-UHFFFAOYSA-N 475.574 3.961 0 50 JHAA COC(=O)c1c(OCCc2ccsc2)cc(=O)n2c1CCN(Cc1ccccc1C)CC2 20452282 XILJULWMUACQGV-UHFFFAOYSA-N 452.576 3.685 0 50 JHAA CCOCCCNC(=O)CC[C@@H]1CN(CC(C)C)CC[C@@H]1N1CCN(c2ccccc2F)CC1 206253457 ZACGLVXNQQHPFT-NOZRDPDXSA-N 476.681 3.617 0 50 JHAA Cc1sc2ncn(C[C@@H]3CCCO3)c(=O)c2c1C(=O)NCc1ccc(Br)cc1F 227155983 IMPAZKYNTMTPSW-AWEZNQCLSA-N 480.359 3.777 0 50 JHAA O=C(COC(=O)[C@@H]1C[C@@H]1c1ccc2ccccc2c1)NC(=O)Nc1ccc2c(c1)OCCCO2 731269695 LLUWMJKWIOGNPW-NHCUHLMSSA-N 460.486 3.996 0 50 JHAA C[C@@]1(c2ccc3ccccc3c2)NC(=O)N(CC(=O)N2CC=C(c3c[nH]c4ncccc34)CC2)C1=O 913674701 BEGOGWKTWRSVHE-NDEPHWFRSA-N 479.540 3.799 0 50 JHAA O=C(c1cccc(Cl)c1)N1CCC(Cc2cn(CCc3ccccc3)nn2)(C(=O)O)CC1 1875326540 KSIGTTRSCISZFF-UHFFFAOYSA-N 452.942 3.724 0 50 JHAA O=C(NCc1ccccc1CS(=O)(=O)N1CCOCC1)N1CC=C(c2ccccc2Cl)CC1 1875342402 PNEOQSILTFXXGT-UHFFFAOYSA-N 490.025 3.501 0 50 JHAA COC(=O)C1=CN(c2ccc(F)cc2)C=C(C(=O)OC)C1c1cc(OC)c(OC)c(OC)c1 1118695 TYRAKNMZPVGYBH-UHFFFAOYSA-N 457.454 3.569 0 50 JHAA COC(=O)c1cc(NC(=S)NC(=O)[C@@H](C)Oc2ccc(Cl)cc2Cl)cc(C(=O)OC)c1 1123132 KYKHETSBWLNXPO-SNVBAGLBSA-N 485.345 3.847 0 50 JHAA CCOC(=O)c1ccccc1NC(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccccc1 1168027 BLXCRUHGZZEPCH-UHFFFAOYSA-N 456.495 3.836 0 50 JHAA COc1cc(C[C@@]2(CCC(=O)N(C)Cc3nc(-c4ccccc4)no3)CCC(=O)N2)ccc1F 11786347 VCUAYSYZRSYOHB-VWLOTQADSA-N 466.513 3.514 0 50 JHAA O=C(NC1CCCCCCC1)c1cn(CCc2ccccn2)cc(C(=O)N2CCSCC2)c1=O 12245472 AZMJQMBPHXJOPM-UHFFFAOYSA-N 482.650 3.518 0 50 JHAA O=C(C[C@@H]1C(=O)N[C@H]2CCCC[C@@H]2N1C(=O)c1ccccc1)Nc1cccc(C(F)(F)F)c1 13839829 AAKCLBZENKANBZ-SLFFLAALSA-N 459.468 3.986 0 50 JHAA COC(=O)c1c(NC(=O)[C@H]2CCCO2)c2cc(N[C@H](C)C(C)(C)O)cnc2n1Cc1ccccc1 14532197 URRBLYXXMGMQTC-OXQOHEQNSA-N 480.565 3.560 0 50 JHAA CN(Cc1cscn1)C(=O)c1nn(CC2CC2)c2c1CN(C(=O)c1ccc3ccccc3n1)CC2 14534514 GHUMMSBVXGIIIE-UHFFFAOYSA-N 486.601 3.769 0 50 JHAA COc1ccc(Cn2nc(C(=O)NC3CCCC3)c3c2CCN(Cc2cccc(O)c2)C3)cc1 14539459 QUKZPZPPZKUJRG-UHFFFAOYSA-N 460.578 3.876 0 50 JHAA CCOC(=O)N1CCC(NC(=O)c2cnn(-c3nccc(-c4cc(C)sc4C)n3)c2COC)CC1 14980992 KWCXVDHBVLTRTR-UHFFFAOYSA-N 498.609 3.505 0 50 JHAA COc1cccc(C(=O)N(Cc2cc3ccc(OC)cc3nc2N2CCOCC2)C[C@@H]2CCCO2)c1 14998483 GHXJFKWDEPLURX-VWLOTQADSA-N 491.588 3.910 0 50 JHAA COc1ccc(-c2oc3c(=O)cc(C)oc3c2CC(=O)N[C@@H](c2ccccc2)c2ncn(C)n2)cc1 824692155 XXBDOBYQPHOBOD-QHCPKHFHSA-N 484.512 3.947 0 50 JHAA O=C(Cn1nc(-c2ccccc2F)ccc1=O)NC[C@H](CN1Cc2ccccc2C1=O)c1ccccc1 1775971830 OBQQWGHSRYSOBZ-JOCHJYFZSA-N 496.542 3.605 0 50 JHAA Cn1c(O)nc2ncc(-c3cccc(C(=O)N4Cc5ccccc5[C@@H](n5cccn5)C4)c3)cc21 1875261957 AUMOIQWHBGATCT-QHCPKHFHSA-N 450.502 3.783 0 50 JHAA COc1ccc(C2(CNC(=O)N[C@@H]3CCO[C@@H](c4cncn4C)C3)CCCCC2)cc1OC 1875337214 QPYGKFGKIJWMHR-DENIHFKCSA-N 456.587 3.859 0 50 JHAA O=C(Cc1ccnc(O)c1Br)NCCCc1cn(C[C@@H]2CCC=CCCC2)nn1 1875337757 FEKUAIMTVFAMCU-MRXNPFEDSA-N 462.392 3.569 0 50 JHAA COC(=O)C[C@]1(CCNc2ncnc3sc(I)cc23)CC1(F)F 1875341063 DUDWDPLDDDTXHE-CYBMUJFWSA-N 453.252 3.686 0 50 JHAA COc1ccc(NC(=O)C2=C(C)NC(=S)N[C@H]2c2ccc(Br)cc2)c(OC)c1 1139392 SLBXEUKKZYJKRT-SFHVURJKSA-N 462.369 3.898 0 50 JHAA COC(=O)c1cc(OC)c(OC)cc1NC(=O)COc1cc(C)c(Br)c(C)c1 2843042 XVJNXUDVAQODSF-UHFFFAOYSA-N 452.301 3.887 0 50 JHAA CCOC(=O)C[C@H](NC(=O)CCCCCN1C(=O)c2ccccc2C1=O)c1ccc(C)cc1 8867239 KSKFCDWMPQAYOA-QFIPXVFZSA-N 450.535 3.962 0 50 JHAA COc1ccc(OC)c(CC(=O)NCc2nc(-c3ccccc3NC(=O)[C@@H]3CCCO3)oc2C)c1 11782309 HHFVHTGWTJMUNN-QHCPKHFHSA-N 479.533 3.644 0 50 JHAA CCc1c(C(=O)NC2CCN(Cc3ccccc3)CC2)c(=O)cc(C)n1CCN1CCCCC1 12149257 YWLJMTGHUALRBO-UHFFFAOYSA-N 464.654 3.599 0 50 JHAA CN1CCC[C@H]1CCNC(=O)[C@H]1C[C@@H](C(=O)Nc2ccc(F)cc2)CN(Cc2ccccc2)C1 14541502 MECMQMZASZQLBO-FBLLAGFSSA-N 466.601 3.503 0 50 JHAA O=C(NCc1nccs1)c1nn(CC2CC2)c2c1CN(C(=O)Cc1c(F)cccc1Cl)CC2 14744057 ZOJHZQRQYRMCRK-UHFFFAOYSA-N 487.988 3.600 0 50 JHAA COC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3Cl)c(=O)n2[C@H]1/C=C/c1ccccc1 16667911 CJVTZCPOGOEGIS-QYNIZNDKSA-N 450.947 3.727 0 50 JHAA C[C@H](C(=O)N1CCN(Cc2ccccc2)CC1)N(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O 19798507 VIAKTKMXVRNDPJ-JOCHJYFZSA-N 493.629 3.978 0 50 JHAA Cc1cc(Cl)cc2c1NC(=O)[C@@]21[C@@H]2C(=O)N(c3cccc(Cl)c3)C(=O)[C@H]2[C@H]2CCCN21 245247203 ROCOQYPETNYMGR-YDSTWLSQSA-N 456.329 3.733 0 50 JHAA COc1ccc(NC(=O)[C@@H]2[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@H]3[C@H]3c4ccccc4C=CN23)cc1 245310411 JCIZSPTVSDDPDB-POTDNYQPSA-N 479.536 3.845 0 50 JHAA COc1ccc(NC(=O)C[C@@H](c2cc(OC)c3c(c2OC)OCO3)c2c(O)cc(C)oc2=O)cc1 253471213 NUFULBAISIGVPX-INIZCTEOSA-N 483.473 3.569 0 50 JHAA O=C(N[C@@H](CN1CCCC1=O)c1ccccc1)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1 410119568 OIIOZJLZZLDPFL-DEOSSOPVSA-N 489.597 3.532 0 50 JHAA Cn1c(O)nc2ncc(-c3cccc(C(=O)N4CCN(C(=O)C56CC7CC(CC(C7)C5)C6)CC4)c3)cc21 475229978 GRKBWEKRWJYADA-UHFFFAOYSA-N 499.615 3.842 0 50 JHAA Cc1nn(C)cc1C(=O)N1CCC2(CC1)Cc1cccc(c1)Oc1cccc(c1)CCNC2=O 952862643 CHBWTIHXXAOEKD-UHFFFAOYSA-N 458.562 3.658 0 50 JHAA CS(=O)(=O)c1cccc(CS(=O)(=O)NC2(Cc3ccc(Cl)cc3Cl)CCC2)c1 2325820436 WADUGDUBXYGVRL-UHFFFAOYSA-N 462.420 3.982 0 50 JHAA O=C(N[C@@H]1CCC[C@H]1NC(=O)[C@@]12C[C@H](c3ccccc3)[C@@H]1C2)[C@@H]1C[C@H]1c1ccc2c(c1)OCCO2 2325838837 ALHKFDBBUPNRPF-ZJOSWMSUSA-N 472.585 3.909 0 50 JHAA CN(C(=O)c1cc2cc(Cl)ccc2n1C)[C@H](CNC(=O)c1cc(O)cc(=O)o1)c1ccccc1 2325877761 ZIAURXNXQYBOJT-OAQYLSRUSA-N 479.920 3.734 0 50 JHAA Cc1ccc(S(=O)(=O)N2C(=O)CC[C@H]2C(=O)N2CCn3c4c(c5cc(C)ccc53)CCC[C@@H]42)cc1 978468 NFVSOHWMWJYZSK-ZEQRLZLVSA-N 491.613 3.858 0 50 JHAA COc1ccc(CCNC(=O)CN(c2cc(Cl)c(Cl)cc2Cl)S(C)(=O)=O)cc1 2876870 IECSYJOUBFSNJO-UHFFFAOYSA-N 465.786 3.780 0 50 JHAA Cc1ccccc1[C@]1(CC(=O)N(C)[C@@H](C)c2nccs2)CC(=O)N(Cc2cccnc2)C1=O 11785906 FMPUQAKSGHKJSZ-BVZFJXPGSA-N 462.575 3.653 0 50 JHAA Cc1c(C(=O)N2CCN(c3ccccc3)C(=O)C2)cnn1-c1ncc2c(n1)-c1ccccc1CCC2 11815721 BZXYKSFGXFOBCW-UHFFFAOYSA-N 478.556 3.615 0 50 JHAA CSc1nc(C(=O)N2CCc3c(cnc(C)c3CNC(=O)Cc3ccsc3)C2)cs1 11912935 OPFAPHBWMIDVOZ-UHFFFAOYSA-N 458.634 3.687 0 50 JHAA Cc1ccccc1[C@]1(CC(=O)N(CCO)Cc2ccccc2)CC(=O)N(Cc2ccccc2)C1=O 12035396 CJZIAYKHNYRZHS-LJAQVGFWSA-N 470.569 3.603 0 50 JHAA CCC[C@@]1(C2CCN(C(=O)c3sccc3Cl)CC2)NC(=O)N(C[C@H]2CCCO2)C1=O 12099962 OOTASTQLDXZUPT-VFNWGFHPSA-N 453.992 3.523 0 50 JHAA COc1cccc([C@@H]2CCCCN2C(=O)Cn2cc(NC(=O)c3ccc4c(c3)OCO4)cn2)c1 14961533 YSCQLYXONWKOOE-NRFANRHFSA-N 462.506 3.627 0 50 JHAA COCCNC(=O)[C@@H]1C[C@H](NCc2cccc(Oc3ccccc3)c2)CN1C1Cc2ccccc2C1 32576326 UWHDXBFQWGGZDH-SVEHJYQDSA-N 485.628 3.941 0 50 JHAA COC(=O)[C@@H]1C[C@H](NC(=O)c2ccccc2-n2cccn2)CN1Cc1ccc2ccccc2c1 64058425 HUPRBDCNTJBGQZ-DHLKQENFSA-N 454.530 3.571 0 50 JHAA COc1cc(NC(=O)c2ccc(Cn3ccn4nc5c(c4c3=O)CCCC5)cc2)cc(OC)c1OC 169760261 NBTOWEYKWLIEQN-UHFFFAOYSA-N 488.544 3.701 0 50 JHAA COc1cc2c(cc1OC)CC(=O)N(CCC(=O)Nc1cccc(OCCN3CCCCC3)c1)C=C2 409415218 XDLIYILRQVGQMW-UHFFFAOYSA-N 493.604 3.953 0 50 JHAA biogenic COc1ccc2cc1OCCCCN(C(=O)[C@@H]1CC(=O)N(C)C1)CCc1c([nH]c3ccccc13)C2 1857705623 OFVYPDIVGORGPP-HXUWFJFHSA-N 475.589 3.789 0 50 JHAA CCOC(=O)[C@H](CC1CCCCC1)NC(=O)C[C@H](NC(=O)OC(C)(C)C)C1CCOCC1 1875306263 YOAVWYVUWMFORP-PMACEKPBSA-N 454.608 3.715 0 50 JHAA O=S(=O)(Nc1nc(C[C@H]2CCOC2)cs1)c1ccc(I)cc1Cl 1875334361 LDCRAXANEGWPFQ-SECBINFHSA-N 484.768 3.781 0 50 JHAA CN(C)C[C@H]1C[C@H](N=c2cc(C(=O)Nc3ccc4c(c3)SCC(=O)N4)c3ccccc3[nH]2)C1 2325825586 WBTOEXVQCSXRSY-JCNLHEQBSA-N 461.591 3.705 0 50 JHAA Cc1ccc(S(=O)(=O)N2C(=O)CC[C@@H]2C(=O)Nc2ccc(OCc3ccccc3)cc2)cc1 2858279 KAIPOCLWZBVIDB-HSZRJFAPSA-N 464.543 3.892 0 50 JHAA COC(=O)c1c(S(=O)(=O)Nc2cccc(C)c2)sc2c1CCN(C(=O)c1cccc(F)c1)C2 11912323 GZZYPAXGBIFQKS-UHFFFAOYSA-N 488.562 3.982 0 50 JHAA COCc1c(C(=O)N2CCN(C3CCCC3)CC2)cnn1-c1ncc2c(n1)-c1ccccc1CCC2 12003115 OMMCYIDOPMBPTR-UHFFFAOYSA-N 486.620 3.665 0 50 JHAA C[C@@H](NC(=O)c1ccc(N2CCCC2=O)cc1)c1nnc(SCCOc2ccc(F)cc2)n1C 12040876 FWJJSLUQUPIPGV-MRXNPFEDSA-N 483.569 3.743 0 50 JHAA COc1ccc(OC)c(-c2cc(Cl)c3c(c2)C[C@@H](CNC(=O)c2cnc4ccccn4c2=O)O3)c1 12100398 IWONVXIUEJVNKH-SFHVURJKSA-N 491.931 3.766 0 50 JHAA O=C(NCc1ccco1)c1cn(Cc2ccccn2)cc(C(=O)NC2CCCCCCC2)c1=O 12166983 BTWBDAUWHYOGRW-UHFFFAOYSA-N 462.550 3.657 0 50 JHAA COC(=O)c1sc2nc(CN(C)Cc3nonc3C)ccc2c1NC(=O)Cc1ccccc1 15069099 ZSCLFEBGWGIZCH-UHFFFAOYSA-N 465.535 3.588 0 50 JHAA COc1ccc(N(CC(=O)N2CCCCC2)S(=O)(=O)c2cc(C)ccc2OC)cc1Cl 16474968 WFYKABXHONOBBA-UHFFFAOYSA-N 466.987 3.873 0 50 JHAA Cn1c(SCC(=O)Nc2ccccc2C(N)=O)nnc1-c1ccc(OC2CCCC2)cc1 20427735 QFJFIFPIZDDXBP-UHFFFAOYSA-N 451.552 3.633 0 50 JHAA Cc1cc(=O)c(C(=O)NCCN2CCOCC2)c2n1-c1ccccc1S[C@@H](c1ccsc1)C2 20600627 USJJOYPYVPGWSW-HSZRJFAPSA-N 481.643 3.659 0 50 JHAA CCCc1noc(-c2cn(C3CCN(C(=O)c4cccc(OC(F)(F)F)c4)CC3)nn2)n1 169777416 VSQRFNDXRQOFAR-UHFFFAOYSA-N 450.421 3.657 0 50 JHAA C[C@]1(c2ccc3ccccc3c2)NC(=O)N(CC(=O)NCc2nn(-c3ccccc3)c3c2CCC3)C1=O 917771191 QMOFIZSIUQKXAS-GDLZYMKVSA-N 493.567 3.598 0 50 JHAA Cn1c(O)nc2ncc(-c3cccc(C(=O)N4CCCC[C@@H]4c4nc(-c5ncccn5)no4)c3)cc21 1875261970 KYWOIDSLNNMJIV-GOSISDBHSA-N 482.504 3.548 0 50 JHAA Cc1cccc(NS(=O)(=O)c2ccc(C)c(NC(=O)NC[C@@H]3CCc4nccn4C3)c2)c1 1875324828 CINCVZGPJUYBQA-SFHVURJKSA-N 453.568 3.685 0 50 JHAA O=S(=O)(c1ccccc1)N1CCCN(S(=O)(=O)c2cc(Cl)ccc2OCC2CCC2)CC1 1875340779 RCZJVWIFICCWQK-UHFFFAOYSA-N 499.054 3.604 0 50 JHAA CCOc1ccc(N(CC(=O)NCc2ccccn2)S(=O)(=O)c2ccc(SC)cc2)cc1 839943 YRBALNFBXRAHIQ-UHFFFAOYSA-N 471.604 3.714 0 50 JHAA CSc1ncc(Cl)c(C(=O)Nc2sc3c(c2C(=O)NC[C@H]2CCCO2)CCC3)n1 1069381 HYMBMCIXJUOCDF-SNVBAGLBSA-N 452.989 3.563 0 50 JHAA CCOc1cccc(C2C(C(=O)OC)=CN(Cc3ccc(OC)c(OC)c3)C=C2C(=O)OC)c1 1112981 OMADKODFWLCICM-UHFFFAOYSA-N 467.518 3.816 0 50 JHAA CCOC(=O)c1sc(NC(=S)NC(=O)c2c(OC)cccc2OC)c(C(=O)OCC)c1C 9601327 RGGKGMSXJFTROH-UHFFFAOYSA-N 480.564 3.554 0 50 JHAA CCOc1cc(CN2CCC([C@]3(C)NC(=O)N(Cc4ccsc4)C3=O)CC2)ccc1OC 11970707 YGXVTPKBXUWTPA-DEOSSOPVSA-N 457.596 3.878 0 50 JHAA COc1ccc2nc(N3CCC[C@H]3C(=O)N3CCC([C@@H](O)c4cccs4)CC3)nc(C)c2c1 12328611 ADGKCPCPGDIIBI-JTHBVZDNSA-N 466.607 3.949 0 50 JHAA CCC(C)(C)C1CCC(NC(=S)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)CC1 18166458 WKIMCJJRHHQOEA-UHFFFAOYSA-N 453.674 3.989 0 50 JHAA CN1C(=O)C[C@@](CC(=O)N2CCN(Cc3cccs3)CC2)(c2ccc(-c3ccccc3)cc2)C1=O 20598857 GGZOAYXFXAYOEX-MUUNZHRXSA-N 487.625 3.776 0 50 JHAA COc1ccc([C@H]2Cn3cnc(C(=O)N4CCC(C(=O)NC5CCCCCC5)CC4)c3CO2)cc1 169758868 JPVBHYJDXOLVTD-XMMPIXPASA-N 480.609 3.854 0 50 JHAA Cn1c([C@H](Cc2ccccc2)NC(=O)CCCn2nnc3ccccc3c2=O)nc2ccccc21 252497499 QJOCJVHKLDGVAG-QHCPKHFHSA-N 466.545 3.559 0 50 JHAA CC[C@H]1C(=O)NCCN1Cc1ccc2c(c1)CN(Cc1nc(-c3ccccc3)cs1)CCO2 299755857 DTIKDHPPSNJPEZ-QHCPKHFHSA-N 462.619 3.915 0 50 JHAA Cc1nc(N2CCC[C@H](NCC[C@H]3COc4ccccc4O3)CC2)nc2cc(S(C)(=O)=O)ccc12 299800110 VXXARUCJPKAVGF-PMACEKPBSA-N 496.633 3.520 0 50 JHAA O=C(OCc1nc(COc2ccc(F)cc2)no1)C1CCN(C(=O)OCc2ccccc2)CC1 915578288 KDFVZGXOEZSGIN-UHFFFAOYSA-N 469.469 3.880 0 50 JHAA COc1ccc(-c2cc(C(=O)NC[C@H](c3ccc(Cl)cc3)N3CCOCC3)no2)cc1OC 1775975382 IBFNXCGLSXRFHJ-HXUWFJFHSA-N 471.941 3.816 0 50 JHAA Cc1nc(O)nc(O)c1CCC(=O)N(CCCn1cc(-c2cc(Cl)cc(Cl)c2)nn1)C1CC1 1875358361 SXGMVSOJPKUKTM-UHFFFAOYSA-N 491.379 3.775 0 50 JHAA Cc1[nH]nc2c(C(=O)N3CCC4(CCC[C@@H]4NC(=O)c4ccc5n[nH]cc5c4)CC3)cccc12 1875359136 VTJCNRBYQGPDIV-QFIPXVFZSA-N 456.550 3.953 0 50 JHAA C[C@]1(C(=O)NC[C@@H](NC(=O)c2cn[nH]c2)c2ccc3ccccc3c2)OCCc2ccccc21 1875360021 WPRFKOQHJXJTOQ-SQHAQQRYSA-N 454.530 3.638 0 50 JHAA COc1ccc(N(CC(=O)NCc2ccncc2)S(=O)(=O)c2ccc(C)cc2)cc1Cl 882377 ZEHHNWZOQIMGRR-UHFFFAOYSA-N 459.955 3.564 0 50 JHAA COc1ccc(N(C[C@H](O)Cn2c(C)nc3ccccc32)S(=O)(=O)c2ccc(C)cc2)cc1 895680 DINSBPGJMCGVAB-OAQYLSRUSA-N 465.575 3.918 0 50 JHAA O=C(CSc1nc2cc(Cl)ccc2s1)N1CCN(S(=O)(=O)c2ccccc2)C1 1424746 JZQLBKKSTPTXEI-UHFFFAOYSA-N 453.998 3.532 0 50 JHAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(SC)cc3)c(=O)n2[C@H]1c1ccccc1 2987466 IFPOORAWUNWSTF-PHJXOXRPSA-N 450.585 3.520 0 50 JHAA O=C(N[C@@H]1CCS(=O)(=O)C1)/C(=C/c1cccc(Oc2ccccc2)c1)NC(=O)c1ccccc1 4497976 YGURKIKIAMTZAJ-ZALQFNEYSA-N 476.554 3.553 0 50 JHAA CCOc1ccccc1N(CC(=O)NCCSc1ccccn1)S(=O)(=O)c1ccccc1 6348554 WZVLTZPZZOULCE-UHFFFAOYSA-N 471.604 3.584 0 50 JHAA COc1ccc(OC)c(C(=O)N(Cc2ccc(OC)c(OCC3(C)COC3)c2)C[C@H]2CCCO2)c1 12034466 RHYRJPAGUCNARX-OAQYLSRUSA-N 485.577 3.949 0 50 JHAA O=C(CN(c1ccccc1F)S(=O)(=O)c1ccccc1)Nc1ccccc1C(=O)N1CCCC1 12376832 AOZOQZJMPQQOHS-UHFFFAOYSA-N 481.549 3.896 0 50 JHAA CCCCn1nc(C)c2c(C(=O)N3CCN(S(=O)(=O)c4ccccc4)CC3)cc(C3CC3)nc21 13961346 SEIWFZKDTOBACO-UHFFFAOYSA-N 481.622 3.564 0 50 JHAA COCCCN1C(=O)N(Cc2ccc(OC)cc2)C(=O)C12CCN(Cc1ccc(OC)cc1)CC2 14748863 WUXJSROLTBGACD-UHFFFAOYSA-N 481.593 3.539 0 50 JHAA CCc1c(C(=O)N2CCN(C/C=C/c3ccccc3)CC2)c(=O)cc(C)n1CCN1CCCCC1 14879745 BZYSIIUHCQTKEZ-JLHYYAGUSA-N 476.665 3.676 0 50 JHAA Cc1cc(C(=O)CSc2nc3ccc(I)cc3c(=O)[nH]2)ccc1F 16399872 KNXHYYQVCNHVPO-UHFFFAOYSA-N 454.264 3.950 0 50 JHAA COC(=O)[C@@H]1C[C@@H](NC(=O)c2ccccc2-c2ccccc2)CN1Cc1cc(OC)cc(OC)c1 55036391 OCXWWIMEHWZQPU-RLWLMLJZSA-N 474.557 3.917 0 50 JHAA O=C(Nc1ccc2c(c1)OCCCO2)[C@@H]1C[C@H]2CCCC[C@@H]2N1S(=O)(=O)c1ccccc1 222039956 ZBFCFONVTXFTDK-QMMLZNLJSA-N 456.564 3.808 0 50 JHAA O=C(c1ccc(F)cc1)[C@@H]1[C@@H]2C(=O)N(c3ccccc3F)C(=O)[C@@H]2[C@@H]2c3ccccc3C=NN12 229896872 FZNPRUUHSCZNHW-BJESRGMDSA-N 457.436 3.726 0 50 JHAA Cc1ccc(C)c(C(=O)COC(=O)c2ccc(N3C(=O)[C@@H]4[C@H]5C=C[C@@H]([C@@H]6C[C@@H]56)[C@H]4C3=O)cc2)c1 239203248 SAFRFCRTMLGLLB-SQRYLOHGSA-N 455.510 3.901 0 50 JHAA O=S(=O)(NCCc1ccccc1C(F)(F)F)c1ccc(S(=O)(=O)C(F)(F)F)cc1 1875309078 PSMHGVHPXLCGPQ-UHFFFAOYSA-N 461.405 3.520 0 50 JHAA O=C(CCC(=O)c1ccc(I)cc1)NC[C@@](O)(c1ccccc1)C(F)(F)F 1875309360 LEQNDDKXTSXZTA-GOSISDBHSA-N 491.247 3.820 0 50 JHAA CCOc1ccc(N2C[C@H](C(=O)Nc3ccc(I)cc3)CC2=O)cc1 1072471 OIHQEKYOVIRCII-CYBMUJFWSA-N 450.276 3.682 0 50 JHAA COc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c(Cl)c3)cc2)ncn1 1154555 GADHYTYOWIXXKC-UHFFFAOYSA-N 453.307 3.845 0 50 JHAA CCCNC(=O)c1ccccc1NC(=O)CN(c1cc(Cl)cc(Cl)c1)S(C)(=O)=O 2851261 WZHMZQKNEAPOPZ-UHFFFAOYSA-N 458.367 3.538 0 50 JHAA CCn1c(CC(=O)Nc2ccccc2)nnc1SCC(=O)Nc1cccc(Br)c1 2886168 MHWTYJPUNZBYKD-UHFFFAOYSA-N 474.384 3.973 0 50 JHAA COc1ccc(Cl)cc1N(CC(=O)NCc1ccccn1)S(=O)(=O)c1ccc(C)cc1 6348658 RPBUZOPCGGZACQ-UHFFFAOYSA-N 459.955 3.564 0 50 JHAA COc1ccc(C(=O)N(Cc2cc3ccc(OC)cc3nc2N2CCOCC2)C[C@@H]2CCCO2)cc1 11813719 VEOLCCBPIIEQNF-VWLOTQADSA-N 491.588 3.910 0 50 JHAA COCC(=O)Nc1cc(C(=O)N2CCCC[C@H]2c2nccn2C)cc2nc(-c3ccccc3)n(C)c12 12025775 PTTQKMRGQQEPGK-QFIPXVFZSA-N 486.576 3.926 0 50 JHAA COc1ccc(CCNC(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccc(C)cc2)cc1OC 13424495 CFQZAVVBVBRMHZ-UHFFFAOYSA-N 486.565 3.706 0 50 JHAA COCCn1cc(C(=O)NC2CCCCCCC2)c(=O)c(C(=O)N2CCc3ccccc3C2)c1 14888145 JROIGQFRSZOAOM-UHFFFAOYSA-N 465.594 3.536 0 50 JHAA O=C(NC1CC1)c1cn(Cc2ccccc2)cc(C(=O)N2CCC(Cc3ccccc3)CC2)c1=O 15003900 GDNFYWACGPGYCJ-UHFFFAOYSA-N 469.585 3.884 0 50 JHAA Cc1ccc(CNC(=O)C2CCN(C(=O)c3ncn4c3CO[C@@H](c3ccc(F)cc3)C4)CC2)cc1 169758569 VWMOKEIBAWYNPX-XMMPIXPASA-N 476.552 3.771 0 50 JHAA C[C@@]1(c2ccc3ccccc3c2)NC(=O)N(CC(=O)N2CCC(c3nc4ccccc4[nH]3)CC2)C1=O 877017129 LBJLUFBAQIHHLQ-NDEPHWFRSA-N 481.556 3.889 0 50 JHAA O=C(c1cc(-c2ccccn2)[nH]n1)N1CCCOc2cccc(c2)CC[C@H]2CCCCN2C(=O)C1 1857702751 BMRNKPYOZUQNNM-OAQYLSRUSA-N 473.577 3.710 0 50 JHAA O=C1CCc2cc(NC(=O)[C@@]34CCC(=O)N3c3ccccc3C(=O)N4Cc3ccccc3)ccc2N1 1875309066 PIUVXVINBVYKFA-MUUNZHRXSA-N 480.524 3.689 0 50 JHAA CCOC(=O)C1=C(c2ccccc2)NC(=O)N[C@@H]1c1cc(I)ccc1OC 1074812 NPXIHALWOXAMLZ-GOSISDBHSA-N 478.286 3.628 0 50 JHAA Cc1cc(C)c(S(=O)(=O)N(CC(=O)Nc2ccc(C(N)=O)cc2)Cc2ccccc2)c(C)c1 1131749 CNQULFZPCHWGIX-UHFFFAOYSA-N 465.575 3.540 0 50 JHAA CCOC(=O)c1c(NC(=O)CSc2nnc(Cn3ccc(C)n3)o2)sc2c1CC[C@H](C)C2 2806592 WWGIOCRUJNRRDA-LBPRGKRZSA-N 475.596 3.717 0 50 JHAA COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3cccc(C(F)(F)F)c3)C2)cc1OC 10059486 VGPYYYSZZRLREY-CQSZACIVSA-N 472.485 3.762 0 50 JHAA O=C(C1CCCCC1)N1CCC([C@]2(c3cccnc3)NC(=O)N(Cc3ccc(F)cc3)C2=O)CC1 11787049 IEUDSXCUPFRDRM-HHHXNRCGSA-N 478.568 3.987 0 50 JHAA Cc1cc(C)n([C@H](C)C(=O)N2CCOc3ccc(CN4CCN(c5ccccc5)CC4)cc3C2)n1 12079410 ZEPBJBXTGPYOPN-HSZRJFAPSA-N 473.621 3.804 0 50 JHAA Cc1cc(=O)c(C(=O)N2CCN(C=O)CC2)c2n1-c1ccccc1S[C@H](c1ccc(F)c(F)c1)C2 12213101 SIIQWGHUXLYFIR-DEOSSOPVSA-N 495.551 3.728 0 50 JHAA COC(=O)c1c(S(=O)(=O)Nc2ccccc2C)sc2c1CCN(C(=O)C(C)(C)C)C2 12246658 VYBAWFGJMSIVAL-UHFFFAOYSA-N 450.582 3.575 0 50 JHAA CCCn1nc(C(=O)N2CCCC2)c2c1CC[C@@H](NCC1(c3ccccc3)CCOCC1)C2 14541422 DQIRGZNOBIEWNY-JOCHJYFZSA-N 450.627 3.724 0 50 JHAA COc1cccc(C(=O)N[C@@H](C)c2nnc3n2CCN(Cc2c(OC)ccc4ccccc24)CC3)c1 14992702 OTJZSLSGMHGMLF-IBGZPJMESA-N 485.588 3.998 0 50 JHAA COc1cc2c(cc1OC)[C@H](c1ccc(O)cc1)N([C@@H]1CC(=O)N(c3ccccc3)C1=O)CC2 18163821 GMERYILDTLUUJL-GJZUVCINSA-N 458.514 3.689 0 50 JHAA O=C(CN1C(=O)N[C@H](c2ccc(Cl)cc2)C2=C1COC2=O)Nc1ccccc1C(F)(F)F 169757823 MHCLPXTURKFSKA-GOSISDBHSA-N 465.815 3.875 0 50 JHAA O=C(NC[C@H]1CN2CCC[C@H]2CO1)c1cc(-c2ccncc2)nc2ccc(Br)cc12 725893181 FODHCUMKFBUFMF-ROUUACIJSA-N 467.367 3.652 0 50 JHAA C[C@H](c1nc(-c2cccc(C(F)(F)F)c2)no1)N1CCN(C(=O)c2ccc(-n3ccnc3)nc2)CC1 917173316 CFEKNTXZCOFYBN-MRXNPFEDSA-N 497.481 3.855 0 50 JHAA O=C(c1cnc(Cc2ccc(F)cc2)s1)N1C[C@@H]2C[C@H]1CN2C(=O)[C@H](O)c1ccc(Cl)cc1 2325829404 JDOMNDJPOQXDFQ-CNNODRBYSA-N 485.968 3.685 0 50 JHAA C[C@@H]1C[C@H](C(=O)N[C@H]2CN(C(=O)C3(c4ccccc4Br)CCC3)C[C@H]2C)CCO1 2325829893 VPDLCZCHBOWDLM-VIPLHTEESA-N 463.416 3.649 0 50 JHAA COc1ccc(S(=O)(=O)N(CC(=O)NCc2ccccc2OC)c2ccc(C)cc2)cc1 1154745 ZAGHYGMOKMJCDA-UHFFFAOYSA-N 454.548 3.524 0 50 JHAA CCOC(=O)c1sc(NC(=O)[C@@H](CC)Sc2nnc3c4ccccc4n(C)c3n2)nc1C 2751165 QHNLANYPGIBJTA-CQSZACIVSA-N 470.580 3.968 0 50 JHAA CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(O)cc3)c(=O)n2[C@H]1c1cccs1 2949103 GHLKYWPBYZWXMD-WNPPMXKSSA-N 488.590 3.703 0 50 JHAA COc1ccc(CCNC(=O)CSc2nnc(NC(=O)CCc3ccccc3)s2)cc1OC 9331964 ZDTIQKLIMSPHON-UHFFFAOYSA-N 486.619 3.578 0 50 JHAA O=C(O)c1ccc(Cl)c(NC(=S)NC(=O)c2ccccc2I)c1 9762838 YBLHSFNYIUDJNF-UHFFFAOYSA-N 460.680 3.770 0 50 JHAA O=C(COc1ccccc1Cl)N1CCOc2ccc(CN3CCN(c4ccccn4)CC3)cc2C1 11971460 FKRZVJORBGXEIA-UHFFFAOYSA-N 493.007 3.857 0 50 JHAA COCC(=O)Nc1cc(C(=O)NC2Cc3ccccc3C2)c2c(c1)ncn2Cc1ccc(F)cc1 12151508 ISRGYVHJOREDAT-UHFFFAOYSA-N 472.520 3.706 0 50 JHAA COC(=O)c1cc(CNC(=O)[C@H]2CCOC(C)(C)C2)cc(NC(=O)c2ccccc2OC)c1 12157760 PNJGHECIQMTRRR-KRWDZBQOSA-N 454.523 3.556 0 50 JHAA O=C(CN1C(=O)S/C(=C/c2c(F)cccc2Cl)C1=O)N1CCN(c2ccccc2)CC1 15008926 WBWGPPGTBBWFAT-CPNJWEJPSA-N 459.930 3.864 0 50 JHAA Cc1ccc([C@@H]2Cn3cnc(C(=O)N4CCC(C(=O)NCc5ccccc5C)CC4)c3CO2)cc1 169774494 KOJLUFFFBGRYCF-VWLOTQADSA-N 472.589 3.940 0 50 JHAA COc1cccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@H]5C[C@@H](C)CC[C@H]5C4=O)cc3)CC2=O)c1 239038876 FCLHLNVCCVWCCO-QOKUDNMUSA-N 476.529 3.579 0 50 JHAA O=C(Nc1cc(Cl)ccc1O)[C@H](Cc1ccccc1)N1C(=O)[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@H]34)[C@H]2C1=O 239164886 NBYNQKNCVSUZGN-VWOALBDASA-N 462.933 3.649 0 50 JHAA Cc1ccc(N2C(=O)[C@H]3[C@@H](C2=O)[C@@H]2CCCN2[C@@]32c3ccccc3-n3c2nc2ccccc2c3=O)cc1 253388510 PJGIDCLEWIMOQE-INVAMZEASA-N 488.547 3.535 0 50 JHAA COCCNC(=O)c1cccc(NS(=O)(=O)c2cccc(C(F)(F)C(F)(F)F)c2)c1 1875323821 ASSYYQSGMANENS-UHFFFAOYSA-N 452.401 3.518 0 50 JHAA CC[C@H](NC(=O)[C@H](C)NC(=O)c1ccc(Br)s1)[C@@H](O)c1c(F)cccc1F 2325861485 RKBPHDZSGPRAAD-RVIYUIFMSA-N 461.328 3.536 0 50 JHAA Cc1ccccc1-c1nc(S(=O)(=O)c2ccc(Cl)cc2)c(N2CCC(C(N)=O)CC2)o1 1052825 SENKFVXPGALBSJ-UHFFFAOYSA-N 459.955 3.838 0 50 JHAA Cc1ccc2oc3c(c(=O)c2c1)[C@@H](c1ccc(OCC(N)=O)cc1)N(c1nc(C)c(C)s1)C3=O 1117957 HYWZIYHINCZHCP-OAQYLSRUSA-N 475.526 3.789 0 50 JHAA CCCC12CN(C(=O)c3ccc(OC)cc3)CC(C)(CN(C(=O)c3ccc(OC)cc3)C1)C2=O 1130323 AJORMCDAWCBWEW-UHFFFAOYSA-N 464.562 3.678 0 50 JHAA biogenic COc1ccc(CNC(=O)CN(c2cccc(Br)c2)S(=O)(=O)c2ccccc2)cc1 2981832 AFSFRFAFUJQKEB-UHFFFAOYSA-N 489.391 3.969 0 50 JHAA CC(=O)Nc1ccc(S(=O)(=O)N2CCN(C(=O)N(c3ccccc3)c3ccccc3)CC2)cc1 9489477 BLZWADPMFSZSHI-UHFFFAOYSA-N 478.574 3.910 0 50 JHAA CC1=CC(C)(C)N2C(=O)C(=O)c3cc(OC(=O)CN4C(=O)c5cccc6cccc(c56)C4=O)cc1c32 9762378 ZUIXTIUWBWZISD-UHFFFAOYSA-N 480.476 3.766 0 50 JHAA COCC(=O)Nc1cc(C(=O)NCCCc2cccnc2)cc2nc(-c3ccccc3)n(C)c12 12191182 UKFRWUDEJZAKSC-UHFFFAOYSA-N 457.534 3.583 0 50 JHAA Cc1cc(=O)c(C(=O)N2CCN(C=O)CC2)c2n1-c1ccccc1S[C@@H](c1ccc(F)c(F)c1)C2 12213104 SIIQWGHUXLYFIR-XMMPIXPASA-N 495.551 3.728 0 50 JHAA CCOC(=O)C1CCN(C(=O)c2ccc(Cl)c(S(=O)(=O)Nc3cccc(C)c3)c2)CC1 14154167 MIEPVHUTTDHANK-UHFFFAOYSA-N 464.971 3.865 0 50 JHAA COCc1ccc(C(=O)NCc2c(C)ncc3c2CCN(C(=O)Cc2c[nH]c4ccccc24)C3)o1 14976259 SMHPPTPOQMGFOR-UHFFFAOYSA-N 472.545 3.668 0 50 JHAA CC(=O)c1ccc(NC(=S)N2CCN(CCN3C(=O)c4cccc5cccc(c45)C3=O)CC2)cc1 20168772 XJUSKKMQUIJOAN-UHFFFAOYSA-N 486.597 3.653 0 50 JHAA COCc1c(C(=O)NC[C@@H]2C(=O)Nc3ccccc32)c(=O)cc(C)n1CCc1cccc(Cl)c1 102495079 DSUBETDHMOOAJF-FQEVSTJZSA-N 479.964 3.665 0 50 JHAA CCN1CCN(C(=O)c2ccc(N3CCC(NCCN4CC[C@@H](c5ccccc5)C4)CC3)cc2)CC1 299779352 TYPCIBZBPABGIZ-HHHXNRCGSA-N 489.708 3.512 0 50 JHAA Cc1ncc2c(c1CNC(=O)c1ccsc1)CCN(C(=O)c1cc3c(nc1O)CCCC3)C2 299788911 VKMUZAIRCXKOSZ-UHFFFAOYSA-N 462.575 3.559 0 50 JHAA O=C(c1ccsc1)N1CCN(CC(=O)N2CCc3sccc3[C@H]2c2ccccc2)CC1 1348900737 UWJHVANZQQEGCS-HSZRJFAPSA-N 451.617 3.742 0 50 JHAA O=S(=O)(c1ccc2c(c1)OCCO2)N1CCC[C@]2(CCc3cnc(-c4ccccc4)nc32)C1 1704308395 QBKVCPDEUHHQLY-VWLOTQADSA-N 463.559 3.584 0 50 JHAA N[C@H]1CC[C@@H](n2cc(C(=O)N3CCCCN4CCCC[C@@H]4CCc4cccc(c4)OCC3)nn2)CC1 1857704689 BQOBMRRQINKZPF-SDHSZQHLSA-N 494.684 3.823 0 50 JHAA Cc1ccc(CO[C@@H](C)C(=O)N2CC(F)(CNC(=O)C3(c4cccc(F)c4C)CC3)C2)cc1 2325826829 NLXKIMNQKXMRFX-IBGZPJMESA-N 456.533 3.746 0 50 JHAA O=C1CC[C@](CNS(=O)(=O)c2c(Br)cc3ccccc3c2F)(c2ccccc2)N1 2325877764 ZJDNOKKQLNSYKO-NRFANRHFSA-N 477.355 3.825 0 50 JHAA CC[C@H](Cc1ccccc1)NC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)C[C@@H](C)N3C(C)=O)CC1 9397109 VODBAPALHMGONS-NTKDMRAZSA-N 497.661 3.522 0 50 JHAA COc1ccc(-c2cc(C(=O)NC[C@H]3Cc4cccc(-c5nc(C)cnc5C)c4O3)[nH]n2)cc1 11789427 IPQJDSFSQBYOBY-HXUWFJFHSA-N 455.518 3.893 0 50 JHAA CC(C)NC(=O)c1cn(Cc2ccccc2)cc(C(=O)NCC2(c3ccccc3)CCOCC2)c1=O 11880978 IPOLWCOFOSQRLT-UHFFFAOYSA-N 487.600 3.513 0 50 JHAA CC(C)Oc1ccc(CN2CCc3nnc([C@@H](C)NC(=O)c4cc(F)ccc4F)n3CC2)cc1 11881498 IMKWFTSICWHIGR-QGZVFWFLSA-N 469.536 3.893 0 50 JHAA COc1ccc(C[C@]2(CCC(=O)N3CCN(c4cccc(C)c4C)CC3)CCC(=O)N2)cc1OC 11882260 SPCHWVMYKYSAMO-MUUNZHRXSA-N 479.621 3.641 0 50 JHAA COC(=O)[C@H](Cc1ccccc1)NC(=O)CC[C@]1(Cc2ccc(OC)c3ccccc23)CCC(=O)N1 12053381 QQYSZTXLUPDPDF-PWUYWRBVSA-N 488.584 3.720 0 50 JHAA COc1cccc(Cn2nc(C(=O)NC3CC3)c3c2CCN(C(=O)CCc2c[nH]c4ccccc24)C3)c1 14530301 BIURJGKCAZGFIM-UHFFFAOYSA-N 497.599 3.831 0 50 JHAA Cc1cc(Cl)ccc1O[C@H](C)C(=O)N1CCC2(CC1)C[C@@H]2C(=O)NCCc1ccccn1 14882474 ACYQWJBDHQUDJP-WIYYLYMNSA-N 455.986 3.798 0 50 JHAA CCC[C@@]1(C2CCN(C(=O)CSc3ccccc3)CC2)NC(=O)N(CCc2ccccn2)C1=O 15008514 DOEFRFOUEPVCRJ-SANMLTNESA-N 480.634 3.746 0 50 JHAA CC(=O)N1CCN([C@H]2c3cccc4cccc(c34)[C@@H]2NS(=O)(=O)c2ccc(Cl)cc2)CC1 19811029 XIDNPQUXDMYGQB-ZEQRLZLVSA-N 469.994 3.732 0 50 JHAA CCN(CC)c1nc2c(S(=O)(=O)c3ccc(Cl)cc3)nnn2c2cc(OC)c(OC)cc12 49054888 TYNZGYMGTTUYKZ-UHFFFAOYSA-N 475.958 3.627 0 50 JHAA in-vitro CCc1cccc2c1NC(=O)[C@@]21[C@@H]2C(=O)N(c3cc(C)c(Cl)cc3OC)C(=O)[C@H]2[C@@H]2CCCN21 245246440 LVJWWMCVUALAEJ-JVDWHEDZSA-N 479.964 3.651 0 50 JHAA O=C(c1ccc(F)cc1)[C@@H]1[C@@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@H]2[C@@H]2c3ccccc3C=NN12 247793492 BKRNNNGRVLWANT-LUKWVAJMSA-N 457.436 3.726 0 50 JHAA CCOC(=O)c1ccc(N2C(=O)[C@H]3[C@H]4C[C@@H]([C@@H]5ON=C(c6ccccc6Cl)[C@@H]45)[C@H]3C2=O)cc1 248341439 YYTNGXMDWTUKSB-VIHNZTOISA-N 464.905 3.691 0 50 JHAA CSCC[C@H](NC(=O)CC[C@H]1N=C(O)N(c2ccccc2)C1=O)c1nc2ccccc2[nH]1 252479737 BLYGUSPBRCQDGS-RBUKOAKNSA-N 451.552 3.583 0 50 JHAA C[C@@]1(c2ccc3ccccc3c2)NC(=O)N(CC(=O)Nc2n[nH]c(-c3ccccc3Cl)n2)C1=O 915646120 ZINCCMKYCAOHAT-DEOSSOPVSA-N 474.908 3.684 0 50 JHAA CC(C)(C)OC(=O)N1CCC[C@H]1CNC(=O)N=c1[nH]nc(COc2ccc(Cl)cc2)s1 1875309086 QJZJSMGATADOLZ-AWEZNQCLSA-N 467.979 3.713 0 50 JHAA COC(=O)c1cc(C(=O)OC)cc(N2C(=O)c3ccc(Oc4cccc(NC(C)=O)c4)cc3C2=O)c1 1517432 YJTAIBDQGQVFIY-UHFFFAOYSA-N 488.452 3.811 0 50 JHAA C[C@@H]1CCc2c(sc(NC(=O)CCCCCN3C(=O)c4ccccc4C3=O)c2C(N)=O)C1 1771573 HTABEQZMAWUXRD-CQSZACIVSA-N 453.564 3.767 0 50 JHAA Cc1cc(C(=O)N(C)[C@H](Cc2ccccc2)C2CCN(Cc3cccc(OCCO)c3)CC2)n(C)n1 12329871 QKLKXUDNRNXKFE-HHHXNRCGSA-N 490.648 3.695 0 50 JHAA O=C(COc1ccc(Cl)cc1)Nc1nc(-c2ccc(S(=O)(=O)N3CCOCC3)cc2)cs1 13571421 LYYRGOXPVYERAH-UHFFFAOYSA-N 493.994 3.502 0 50 JHAA aggregator COc1cccc(CO[C@H]2CN(CCc3ccccc3)C(=O)CN(C(=O)CCc3ccncc3)C2)c1 14748748 JPIKSPIIZBHWIL-MHZLTWQESA-N 487.600 3.522 0 50 JHAA COc1ccccc1C(=O)NC[C@@H](C)Oc1ccc(CN2CCN(Cc3cccnc3)CC2)cc1 22910017 GTEMYUZCQZXZJX-JOCHJYFZSA-N 474.605 3.605 0 50 JHAA COc1ccc(NC(=O)[C@H]2CC23CCN(C(=O)[C@@H]2Cc4ccccc4CN2C)CC3)cc1Cl 39490044 SHYMECZAQWUANG-IRLDBZIGSA-N 467.997 3.973 0 50 JHAA Cc1ccc(Oc2ccc(C(=O)N3CCN(c4ccc(N5CCC(C)CC5)nn4)CC3)cc2)nn1 72437809 JXQYXJSSFRVTAQ-UHFFFAOYSA-N 473.581 3.566 0 50 JHAA Cc1cc(C)cc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@@H]5[C@H]6C=C[C@@H]([C@@H]7C[C@@H]67)[C@H]5C4=O)cc3)CC2=O)c1 239284771 CACUQEVLHKMITF-OBOXTYGSSA-N 496.563 3.819 0 50 JHAA C[C@H](NC(=O)c1ccc2c(c1)NC(=O)[C@H](C)N2C)c1ccccc1NS(=O)(=O)c1cccs1 1875345665 FMZCYCYNIIADJJ-GJZGRUSLSA-N 484.603 3.817 0 50 JHAA O=C(CN[C@@H](CC1CC1)c1cc(F)cc(Br)c1)N1CCN(Cc2ccco2)CC1 2325827874 SRMGLVXBSBPZBZ-NRFANRHFSA-N 464.379 3.956 0 50 JHAA Cc1nc(C(=O)Nc2ccc(Oc3ccc(Cl)cc3)nc2)nn1-c1n[nH]c(C(F)(F)F)n1 2325875871 DLDULDQVKXEQFO-UHFFFAOYSA-N 464.795 3.806 0 50 JHAA COc1cc2c(cc1OC)CN(C(=O)c1ccc(CNS(=O)(=O)c3cc(C)ccc3C)cc1)CC2 630767 RRWOJNASDSQGGI-UHFFFAOYSA-N 494.613 3.998 0 50 JHAA Cc1ccc(C(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1I 675347 CLRVNDKKGDKJRC-UHFFFAOYSA-N 470.332 3.636 0 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CC(C)NC(=O)c1cn(CC2CCCCC2)cc(C(=O)N2CCC(N3CCCCC3)CC2)c1=O 12328433 XQFAUDMAEUBOPQ-UHFFFAOYSA-N 470.658 3.657 0 50 JHAA CNC(=O)c1cn(C2CCCCC2)cc(C(=O)NC[C@@H](c2ccccc2)N2CCCCC2)c1=O 12455022 PULVBWDPEFAGLM-DEOSSOPVSA-N 464.610 3.670 0 50 JHAA CCN1CCN(C(=O)c2ccc(N3CCC(N(C)CCOc4ccc(C)cc4)CC3)cc2)CC1 12726947 VTAFPYBIBUONAK-UHFFFAOYSA-N 464.654 3.752 0 50 JHAA O=C(NCc1ccccn1)c1nn(CCc2ccccc2)c2c1CN(C(=O)[C@H]1CC=CCC1)CC2 14749203 LPFOIBJWLVTYNJ-QFIPXVFZSA-N 469.589 3.692 0 50 JHAA Cc1nn(-c2ccc(F)cc2)c(C)c1CNC(=O)Cn1cc(NC(=O)CSc2ccccc2)cn1 14993913 RGLCNPVRXRVNFO-UHFFFAOYSA-N 492.580 3.872 0 50 JHAA CC(C)(C)[C@H]1CCc2nc3ccc(S(=O)(=O)N4CCC(C(=O)O)CC4)cc3c(C(=O)O)c2C1 20413878 AWYDJKLWZMOLCD-HNNXBMFYSA-N 474.579 3.569 0 50 JHAA Nc1nnc(CCCCc2ccc(NC(=O)Cc3cccc(OC(F)(F)F)c3)nn2)s1 149502011 SXFQBUKKIKMRPM-UHFFFAOYSA-N 452.462 3.556 0 50 JHAA CCOc1ccc(N2C(=O)[C@H]3[C@@H](Sc4[nH]c(=O)sc4[C@H]3c3ccc(OC)c(OC)c3)C2=O)cc1 239309876 HWKMXZMWBMXBMP-NLWGTHIKSA-N 498.582 3.648 0 50 JHAA C[C@@H]1c2cc3c(cc2CCN1[C@H]1CC(=O)N(c2ccc(Br)cc2)C1=O)OCCCO3 245324898 BYNQEWLOSRIVKZ-KUHUBIRLSA-N 471.351 3.862 0 50 JHAA CCOC(=O)c1cnn(-c2cccc(NC(=O)[C@H](CC(C)C)N3C(=O)[C@@H]4CC=CC[C@H]4C3=O)c2)c1C 252444466 HCNRGNVMAJGMBY-XPNTWCBSSA-N 492.576 3.662 0 50 JHAA Cc1ccc(C(=O)Nn2c3nc4ccccc4[nH]c-3c(S(=O)(=O)c3ccc(C)cc3)c2=N)cc1 334158557 UZBVBWTYNDBUQH-UHFFFAOYSA-N 471.542 3.782 0 50 JHAA Cc1ccc(C(C)C)c(O[C@@H](C)C(=O)N2C[C@@H]3C[C@H]2CN3C(=O)c2cnn(-c3nccs3)c2)c1 2325826518 DKGNWOWSFGGIBL-IHPCNDPISA-N 479.606 3.653 0 50 JHAA COC(=O)c1ccc(NC(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccc(OC)c(C)c2)cc1 1077504 QCAWIEOAAVFRNG-UHFFFAOYSA-N 482.558 3.620 0 50 JHAA COc1ccc(C(=O)N[C@@H](C(Cl)(Cl)Cl)S(=O)(=O)c2ccc(C)cc2)cc1OC 1181923 RPBJGLHVTNQJKH-QGZVFWFLSA-N 466.770 3.912 0 50 JHAA Cc1ccc(Cl)cc1N1CCN(C(=O)CN(c2ccc(F)c(Cl)c2)S(C)(=O)=O)CC1 2876306 ULRVZFRQLXJJFY-UHFFFAOYSA-N 474.385 3.556 0 50 JHAA CC(C)NC(=O)c1cn(Cc2ccccc2)cc(C(=O)NCc2ccc(OC(F)(F)F)cc2)c1=O 11814444 MJJQNEHTBVAINU-UHFFFAOYSA-N 487.478 3.863 0 50 JHAA Cc1cc(C)c2c(C(=O)N3CCc4nnc(CNC(=O)c5cccc(F)c5)n4CC3)cc(C)nc2c1 11995754 SKDAKJBDWPGYKM-UHFFFAOYSA-N 486.551 3.519 0 50 JHAA COc1cc(OC)cc(C(=O)NCCc2nnc(SC[C@@H]3CCCO3)n2-c2ccccc2F)c1 12098650 MQQJKEOILCCBSV-KRWDZBQOSA-N 486.569 3.667 0 50 JHAA CSc1nc(C(=O)N2CCC3(CC2)C[C@H]3C(=O)NCC2(c3ccccc3)CCOCC2)cs1 14963899 ACCWANSCHWOSCC-IBGZPJMESA-N 485.675 3.972 0 50 JHAA CCNC(=O)[C@@H]1C[C@H](NC2CCN(CCc3ccccc3)CC2)CN1Cc1ccccc1Cl 19939079 HFFPTXHVTAKNGQ-AHWVRZQESA-N 469.073 3.716 0 50 JHAA Cc1ccsc1[C@@H]1Cc2c(C(=O)NCCN3CCOCC3)c(=O)cc(C)n2-c2ccccc2S1 20785751 YEVCIGHFNXFHTE-QHCPKHFHSA-N 495.670 3.967 0 50 JHAA COCC(=O)Nc1cc(C(=O)NC[C@@H]2C[C@H]3C=C[C@H]2C32CC2)cc2nc(-c3cccnc3)n(C)c12 104396945 HOVKVTAFCAJVBE-XUVXKRRUSA-N 471.561 3.552 0 50 JHAA O=C(NCc1cc(F)ccc1F)C1CCN(C(=O)c2ncn3c2CO[C@@H](c2ccccc2)C3)CC1 169758551 IHFWUQAVNUKSDL-HSZRJFAPSA-N 480.515 3.601 0 50 JHAA O=C(NC[C@@H]1CCCN(C(=O)c2cnn(-c3ccc(Cl)cc3)n2)C1)Nc1cccc(F)c1 1292523420 DMDBBQIKDAHKJC-HNNXBMFYSA-N 456.909 3.734 0 50 JHAA CCNc1ccc(S(=O)(=O)C(F)F)cc1NC(=O)c1ccc(Cl)c(N2CCNC2=O)c1 1875328125 ZQQFQWBVZNEGFO-UHFFFAOYSA-N 472.901 3.550 0 50 JHAA O=C(Cn1nc(C(F)(F)F)c2c1CCCCC2)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 1070610 YGTQRRIAYFBFNQ-UHFFFAOYSA-N 470.517 3.594 0 50 JHAA COC(=O)c1c(NC(=S)Nc2ccc(C(=O)N3CCOCC3)cc2)sc2c1CC[C@@H](C)C2 1119265 RLWZDMYLNGBUDK-CQSZACIVSA-N 473.620 3.941 0 50 JHAA O=C(CSCc1c(Cl)cccc1Cl)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 1128315 IESRTISJJXYHDX-UHFFFAOYSA-N 475.419 3.886 0 50 JHAA COc1ccc(OC)c(NS(=O)(=O)c2ccc(NS(=O)(=O)c3ccc(Cl)cc3)cc2)c1 1148356 OMVDPCWRSRWXND-UHFFFAOYSA-N 482.967 3.959 0 50 JHAA CCOC(=O)c1c(NC(=O)CSc2nnc(Cn3ccc(C)n3)o2)sc2c1CCCCC2 2805602 UZEKGMJCVXQQOI-UHFFFAOYSA-N 475.596 3.861 0 50 JHAA COC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](CSCc1ccccc1)NC(=O)OCc1ccccc1 5023347 BRTAZUGRMSQOST-FGZHOGPDSA-N 472.607 3.919 0 50 JHAA CC(=O)N1CCCc2cc(S(=O)(=O)N3CCC[C@@H](C(=O)Nc4ccc(C)cc4C)C3)ccc21 8600954 HJHGRHNZKXTDPW-OAQYLSRUSA-N 469.607 3.642 0 50 JHAA CCCCN(C)CCCNC(=O)Cn1ncc2c3ccccc3n(Cc3ccccc3)c2c1=O 8611022 YHDCRAOEVHDAIN-UHFFFAOYSA-N 459.594 3.638 0 50 JHAA CC(=O)NC1=NN(C(C)=O)[C@@]2(S1)C(=O)N(Cc1ccc(Cl)cc1Cl)c1ccccc12 8828122 OXDMPELNJGKIBR-FQEVSTJZSA-N 463.346 3.695 0 50 JHAA CCn1c(CNC(=O)c2ccccc2OC)nnc1SCC(=O)Nc1ccc(Cl)cc1 9263790 JIAXYDLJFBRIFE-UHFFFAOYSA-N 459.959 3.621 0 50 JHAA Cc1nnsc1C(=O)NCc1nc(-c2ccccc2NS(=O)(=O)Cc2ccccc2)oc1C 11785334 VSSSUJVPRVFQLY-UHFFFAOYSA-N 483.575 3.682 0 50 JHAA Cc1ccccc1[C@@]1(CC(=O)N2CCC[C@@H](C(=O)c3cccnc3)C2)CC(=O)N(C2CCCC2)C1=O 11788312 KTKSZDGIHMLNOE-KPURRNSFSA-N 487.600 3.841 0 50 JHAA O=C([C@H]1CC12CCN(C(=O)C13CC4CC(CC(C4)C1)C3)CC2)N1CCN(c2ccccn2)CC1 12003674 XBJGKHSUHVHYBG-DVYYSZHSSA-N 462.638 3.575 0 50 JHAA Cc1nccn1CCNC(=O)c1cnn(-c2ncc3c(n2)-c2ccccc2CCC3)c1C1CC1 12164420 YUHBMVRHYFGODP-UHFFFAOYSA-N 453.550 3.630 0 50 JHAA Cc1cccn2cc(CN3CCN(C(=O)C4(c5ccc(Cl)cc5)CCC4)CCC3=O)nc12 12217304 FSFQGVOWGFZFGH-UHFFFAOYSA-N 450.970 3.979 0 50 JHAA CC(C)n1cc(C(=O)NC(C)(C)C)c(=O)c(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)c1 12245027 HLNASENMGHPIBW-UHFFFAOYSA-N 458.990 3.573 0 50 JHAA COc1ccc(S(=O)(=O)N2CCC(Cc3ccccc3)CC2)cc1I 13896648 GORYMUIFPIJMFE-UHFFFAOYSA-N 471.360 3.943 0 50 JHAA COc1ccc(Cn2nc(C(=O)NC3CCCC3)c3c2CCN(C(=O)c2ccccc2)C3)cc1 14537577 PWRNEKSSTNOMIZ-UHFFFAOYSA-N 458.562 3.811 0 50 JHAA COC(=O)c1c(NC(=O)c2ccc(OC)cc2)c2cc(NCc3ccc4c(c3)OCO4)cnc2n1C 14543172 DJYPAGVLUCQPPC-UHFFFAOYSA-N 488.500 3.962 0 50 JHAA COc1cc2c(-c3ccccc3)c(C)oc2cc1CN1CCC[C@@H](n2cc(C(=O)NCCO)nn2)C1 14999007 SYFPYZDHVSCIAB-OAQYLSRUSA-N 489.576 3.568 0 50 JHAA CN1CCN(C(=O)c2cnn3c2N[C@H](c2ccc(Br)cc2)C[C@H]3C(F)(F)F)CC1 15745891 XFPWTBCXQMBDKL-HOTGVXAUSA-N 472.309 3.694 0 50 JHAA CN1CCC2(CC1)C[C@H](NC(=O)CNC(=O)Cc1cccc3ccccc13)c1ccccc1O2 216319259 ZREJYFZLXFWSKZ-DEOSSOPVSA-N 457.574 3.603 0 50 JHAA O=C(OC[C@@H]1O[C@H](n2ncc(=S)nc2O)[C@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1)c1ccccc1 238937049 SZFMEFKXFONLHR-QVQNZMNRSA-N 573.583 3.919 0 50 JHAA CCOc1cc([C@@H]2[C@H](C(=O)OC(C)(C)C)C(=O)C[C@@](C)(O)[C@H]2C(=O)OC(C)(C)C)ccc1O 239402559 QUIVIEMPYZHWBY-KYCQWFEFSA-N 464.555 3.514 0 50 JHAA Cc1ccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@@H]5CC=C[C@@H](C)[C@H]5C4=O)cc3)CC2=O)cc1 245242275 UOVSSRSFXGIFHG-HGEDTPFNSA-N 458.514 3.655 0 50 JHAA C=CCOc1ccc(C=c2sc3nc(-c4ccc(Br)cc4)nn3c2=O)cc1OC 254836933 RFPOEDMXGYBKNL-UHFFFAOYSA-N 470.348 3.702 0 50 JHAA O=C1C[C@@H]2CC[C@H](CNC(=O)c3cc(F)ccc3OCCN1)N2Cc1csc2ccccc12 1857740611 MCNQNJJJFAKIAH-RBUKOAKNSA-N 467.566 3.702 0 50 JHAA O=C1COC[C@H](C[C@H]2CN(CC(=O)N3c4ccccc4CCc4ccccc43)c3ccccc32)N1 1875347835 XTWOHOJPSOUYQW-GOTSBHOMSA-N 467.569 3.959 0 50 JHAA COc1c(Cl)cc(Br)cc1S(=O)(=O)NC(=O)Cc1ccc(Cl)cc1 1875350388 KQXZAVAWZAJJPC-UHFFFAOYSA-N 453.141 3.812 0 50 JHAA Cc1ccc2n[nH]cc2c1C(=O)NC[C@H]1Cc2ccccc2CN1C(=O)[C@H](C)c1cccnc1 1875361491 TVPMEOHVWOYKMT-XMSQKQJNSA-N 453.546 3.753 0 50 JHAA CCc1c(NC(=O)C[C@@H](C(N)=O)c2ccc(Cl)cc2Cl)c(=O)n(-c2ccccc2)n1C 2325860715 QMFDSQDCMAPGMM-MRXNPFEDSA-N 461.349 3.643 0 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COc1ccc([C@@H]2Nc3ccc(Br)cc3C(=O)N2NC(=O)c2ccncc2)cc1 2746757 KNGPMMLNZNNVPL-LJQANCHMSA-N 453.296 3.764 0 50 JHAA O=C(c1ccc(Br)cc1)N1CCC(C(=O)N2CCN(c3ccccc3)CC2)CC1 2835584 PIRHFKSQLXOCSD-UHFFFAOYSA-N 456.384 3.650 0 50 JHAA CCOc1cc(/C=C2\NC(=O)N(Cc3ccc(Cl)cc3)C2=O)cc(Cl)c1OCC(=O)O 2946243 FBQPHIHOHKHTIX-PXNMLYILSA-N 465.289 3.948 0 50 JHAA O=C(NC(=S)Nc1ccccc1N1CCN(C(=O)c2ccccc2)CC1)c1ccccc1F 4123103 GOKLUMFHHBABDS-UHFFFAOYSA-N 462.550 3.915 0 50 JHAA Cc1ccc(N2C[C@@H](C(=O)Nc3nnc(SCC(=O)c4ccccc4)s3)CC2=O)cc1 8906585 PBUFAKYNUBKECV-INIZCTEOSA-N 452.561 3.813 0 50 JHAA CCn1c(SCC(=O)NCCc2ccccc2)nnc1[C@@H](NC(=O)c1ccccc1)C(C)C 9304949 ICYGQHNCPABYRY-QFIPXVFZSA-N 465.623 3.876 0 50 JHAA CS(=O)(=O)Nc1cccc(C2=NN(S(=O)(=O)c3ccc(F)cc3)[C@H](c3ccccc3)C2)c1 9380969 BVNFGQLWTPZSSP-QFIPXVFZSA-N 473.551 3.737 0 50 JHAA O=C(NCc1cccc(F)c1)c1cn(C[C@@H]2CCCO2)cc(C(=O)NC2CCCCCCC2)c1=O 12283087 BJDIRPMSFIUZIA-QFIPXVFZSA-N 483.584 3.939 0 50 JHAA 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CC(C)(C)OC(=O)N1CCN(c2cc(Br)ccc2C(F)(F)F)C[C@H]1C(=O)O 169725680 YLMJFZPODINUBI-ZDUSSCGKSA-N 453.255 3.978 0 50 JHAA O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1c1ccc2nc(-c3ccc(N4C(=O)[C@@H]5[C@H]6C=C[C@@H](C6)[C@H]5C4=O)cc3)[nH]c2c1 240824838 QLGFXYQFIJFZCC-NNDOCOHUSA-N 516.557 3.853 0 50 JHAA CN([C@@H](c1ccccc1)c1ccccc1Br)S(=O)(=O)c1ccc(C(N)=O)cc1 1464433308 MSJIEZMQHIDZLI-FQEVSTJZSA-N 459.365 3.958 0 50 JHAA CCN(CC)S(=O)(=O)c1cccc(S(=O)(=O)N[C@H](c2ccc(F)cc2F)C(C)C)c1 1875355835 BUGXLKFDWDVHKC-FQEVSTJZSA-N 460.568 3.671 0 50 JHAA O=C(COc1ccc(Br)cc1)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1 1175531 WSTVWWOEXVYWSH-UHFFFAOYSA-N 489.391 3.514 0 50 JHAA CCOC(=O)C1=C(CNc2ccc(C(F)(F)F)cc2)NC(=O)N[C@@H]1c1ccc2c(c1)OCO2 1422883 KZPDINQUHLXOPD-LJQANCHMSA-N 463.412 3.717 0 50 JHAA Cc1cc(C)n(CCCn2c(SCC(=O)NC3CCCCC3)nc3ccccc3c2=O)n1 2733934 DMOADZMMOFVTBQ-UHFFFAOYSA-N 453.612 3.841 0 50 JHAA CC[C@H](C)NC(=O)c1ccccc1NC(=O)CN(c1ccc(Br)c(C)c1)S(C)(=O)=O 2879336 DPFVMFVCVWDCGA-HNNXBMFYSA-N 496.427 3.691 0 50 JHAA COc1cc(CN(Cc2cccnc2)C(=O)c2[nH]nc3c2CCCC3)ccc1O[C@H]1CCOC1 11912207 GAQCMQTZYHMXFR-FQEVSTJZSA-N 462.550 3.702 0 50 JHAA CC(C)CCNC(=O)c1cn(CC(C)C)cc(C(=O)N[C@H](c2cccnc2)C(F)(F)F)c1=O 12039879 OZCOCUQVIMUHLM-HXUWFJFHSA-N 466.504 3.709 0 50 JHAA CN1CCC[C@H](CNC(=O)c2cc(NC3CCCCC3)cc(S(=O)(=O)NC(C)(C)C)c2)C1 14535966 MKZFLBGCZTYDIB-GOSISDBHSA-N 464.676 3.580 0 50 JHAA CC(C)Cn1cc(C(=O)N[C@H](c2ccccn2)C(F)(F)F)c(=O)c(C(=O)N2CCCCCC2)c1 14987865 NDCJSLSCRXXIGU-OAQYLSRUSA-N 478.515 3.949 0 50 JHAA O=C(CN1C(=O)[C@@H]2CC[C@@H](c3ccccc3)C[C@H]2C1=O)Nc1ccc(I)cc1 18244881 BLEJTJDLEJNQDY-ATZDWAIDSA-N 488.325 3.799 0 50 JHAA Cn1c([C@@H]2CCCO2)nc2cc(NC(=O)CC3CCCC3)cc(C(=O)N3CCc4[nH]ncc4C3)c21 20539121 JRWWFLJMCKTBFI-QFIPXVFZSA-N 476.581 3.865 0 50 JHAA CCN(CC)C(=O)c1sc(NC(=S)N2CCN(c3ccccc3O)CC2)c(C(=O)OC)c1C 20568595 XRVDGJWIJWDFRM-UHFFFAOYSA-N 490.651 3.550 0 50 JHAA O=C(Nc1ccc(I)cc1)C1CCC(N2C(=O)[C@H]3[C@H]4C=C[C@@H]([C@H]5C[C@H]54)[C@H]3C2=O)CC1 239174225 POESXLJSWBJFHE-XGECVWACSA-N 516.379 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COc1ccc2c(c1)CCc1cnc(-n3ncc(C(=O)N4CCN(c5ccc(F)cc5)CC4)c3C)nc1-2 14998780 WXVMXCJTGPLOSJ-UHFFFAOYSA-N 498.562 3.846 0 50 JHAA CCc1ccccc1N(CC(=O)N1CCN(c2ccccc2F)CC1)S(=O)(=O)c1ccccc1 16156663 BACAZAOOJJVWBE-UHFFFAOYSA-N 481.593 3.932 0 50 JHAA Cn1cnnc1[C@@H]1CCCN(C(=O)CCN2Cc3ccccc3O[C@H](c3ccccc3F)C2)C1 20449313 RRILMZGFVMSUAD-YKSBVNFPSA-N 463.557 3.686 0 50 JHAA COc1ccc(NC(=O)c2ccc(Cn3ccn4nc5c(c4c3=O)CCCC5)cc2)cc1OC 169775352 VFXIMBGCDDLQSW-UHFFFAOYSA-N 458.518 3.693 0 50 JHAA COc1ccc(CN2C[C@H](OCc3cccnc3)CN(C(=O)[C@H]3C[C@@H]3c3ccccc3)CC2=O)cc1 208370634 LZRDWIVDAZFTLT-VJGNERBWSA-N 485.584 3.650 0 50 JHAA CNC(=O)c1ccc(NC(=O)[C@H](Cc2cn(C)c3ccccc23)NC(=O)OC(C)(C)C)cc1 263584951 CJLHMSQAELINEI-FQEVSTJZSA-N 450.539 3.612 0 50 JHAA biogenic CSCC[C@H](C(=O)Nc1nc(-c2cccnc2)cs1)n1c(O)nc2ccccc2c1=O 888090044 XOYOWAWUCGQEIR-QGZVFWFLSA-N 453.549 3.554 0 50 JHAA CCOc1ccc(-c2nn(-c3ccccc3)cc2[C@H]2C[C@@H]2C(=O)NCCN2CCOCC2)cc1F 1775965215 MZRFLHGHJDLHFV-VXKWHMMOSA-N 478.568 3.629 0 50 JHAA Cc1cc(=O)c(O)c(C2(CC(=O)NCc3nc(-c4c(F)cccc4Cl)no3)CCSCC2)o1 1776111144 AVASYMLWVGJGHR-UHFFFAOYSA-N 493.944 3.968 0 50 JHAA CCN1CCN(Cc2ccc(CNC(=O)[C@@H](C)Oc3ccccc3Br)cc2)CC1 1875317360 VXNIFJGDJZHCMF-GOSISDBHSA-N 460.416 3.670 0 50 JHAA CCN1CCN(Cc2ccc(CNC(=O)[C@H](C)Oc3ccccc3Br)cc2)CC1 1875317383 VXNIFJGDJZHCMF-SFHVURJKSA-N 460.416 3.670 0 50 JHAA COc1ccc(CCNC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccc(F)cc2)cc1OC 2883966 AGJALXGZVUNVGD-UHFFFAOYSA-N 486.565 3.706 0 50 JHAA CCOC(=O)c1ccc(NC(=O)CSc2nnc([C@H](C)NC(=O)c3ccccc3)n2CC)cc1 9305044 OFSMRNNLCXTHBJ-INIZCTEOSA-N 481.578 3.697 0 50 JHAA COc1cccc(N2CCN(c3nc4cc(C)ccc4cc3CNCCCN3CCCC3=O)CC2)c1 12037193 ZUPSCPUSZBQMTE-UHFFFAOYSA-N 487.648 3.981 0 50 JHAA COC(=O)c1c(S(=O)(=O)NCc2ccc(Cl)cc2)sc2c1CCN(C(=O)C(C)(C)C)C2 12125799 JBSMQVLLDILMPZ-UHFFFAOYSA-N 485.027 3.597 0 50 JHAA COc1cccc(OC)c1C(=O)NCCc1nnc(SC[C@@H]2CCCO2)n1-c1ccccc1F 12152944 ADZMYLKMSNQVMK-INIZCTEOSA-N 486.569 3.667 0 50 JHAA COCCCN1C(=O)C[C@](CC(=O)N2CCC[C@@H]2c2ccc(F)cc2)(c2ccccc2OC)C1=O 12157282 HPNGWSABNMUHBA-AJTFRIOCSA-N 482.552 3.621 0 50 JHAA COc1ccc(CN2C[C@H](OCc3ccccc3F)CN(C(=O)CCc3ccncc3)CC2=O)cc1 14538787 RMKDNGMHEIXDSF-VWLOTQADSA-N 491.563 3.618 0 50 JHAA O=C(c1cc2ccccc2cn1)N1CC(=O)N(C2CCCCC2)C[C@H](OCc2ccccn2)C1 14541575 HCHJPYBMRBFLEQ-XMMPIXPASA-N 458.562 3.832 0 50 JHAA CNC(=O)c1cn(CCCc2ccccc2)cc(C(=O)NCC2C3CC4CC(C3)CC2C4)c1=O 14998776 NWLPAQPWCMJCMV-UHFFFAOYSA-N 461.606 3.643 0 50 JHAA C[C@H](O)CN(CC(=O)N(C)C(C)(C)Cc1ccccc1)CC(=O)N(C)C(C)(C)Cc1ccccc1 71770955 ZQLUWDAENKBANH-QHCPKHFHSA-N 481.681 3.629 0 50 JHAA Cc1c(NC(=O)[C@H](C)N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@H]45)[C@H]3C2=O)ccc(Br)c1Cl 239235468 WAPIPHODRJVCDQ-YJWKFFFISA-N 463.759 3.791 0 50 JHAA CCOc1cccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@H](c4ccccc4C(=O)O)[C@H]3C2=O)c1 245311306 MXEXZYNIEJUBQB-DNVJHFABSA-N 458.470 3.835 0 50 JHAA Cc1ccc(S(=O)(=O)c2c3[nH]c4ccccc4nc-3n(CCNC(=O)c3cccs3)c2=N)cc1 334158605 XGNBZFDXLQGHIX-UHFFFAOYSA-N 491.598 3.581 0 50 JHAA Cc1cc(N2C(=O)c3ccc(Oc4ccc5c(c4)C(=O)N(c4cc(C)on4)C5=O)cc3C2=O)no1 1109174 VUGMXZAUNPUPFU-UHFFFAOYSA-N 470.397 3.673 0 50 JHAA CN(CC(=O)Nc1ccc(C(F)(F)F)cc1)S(=O)(=O)c1ccc(Br)cc1 1144412 BQTXAVAUEPSRHT-UHFFFAOYSA-N 451.264 3.727 0 50 JHAA COc1ccc(CCNC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccc(C)cc2)cc1OC 2987085 GDTSNDANRACFER-UHFFFAOYSA-N 482.602 3.875 0 50 JHAA Cc1ccccc1C(=O)N1CCC([C@]2(c3ccccn3)NC(=O)N(CCc3cccs3)C2=O)CC1 11912357 QFZJSINOYQRJDF-HHHXNRCGSA-N 488.613 3.994 0 50 JHAA Cc1oc(-c2ccccc2NC(=O)CCOc2ccccc2)nc1CNC(=O)c1cnsn1 12041523 UJPMDTCKRJIFGQ-UHFFFAOYSA-N 463.519 3.839 0 50 JHAA COCCN1C(=O)N[C@@](Cc2ccccc2Cl)(C2CCN(C(=O)c3ccc(C)c(C)c3)CC2)C1=O 12131654 PSNDUUWSWPJRSY-MHZLTWQESA-N 498.023 3.989 0 50 JHAA CC[C@@H](O)CNC(=O)c1sc2ncnc(NCC3(c4ccccc4)CCOCC3)c2c1C 12165395 SUPKOOWMXAYNMN-GOSISDBHSA-N 454.596 3.661 0 50 JHAA CC(C)C1=NO[C@@H](C(=O)N2CCc3c(cc(Cc4ccccc4F)c(=O)n3Cc3cccnc3)C2)C1 14733679 CIWFSRAGPZNUAY-AREMUKBSSA-N 488.563 3.707 0 50 JHAA O=C(NCc1cccs1)c1cn(C[C@@H]2CCCO2)cc(C(=O)NC2CCCCCCC2)c1=O 14880056 PJRWAIDTEALNRN-IBGZPJMESA-N 471.623 3.862 0 50 JHAA O=C(C[C@]1(c2cccc(F)c2)CC(=O)N(C2CCCC2)C1=O)N1CCN(c2ccc(Cl)cn2)CC1 19113964 FUWXXBXSFJQWHQ-AREMUKBSSA-N 498.986 3.552 0 50 JHAA Cn1cc(C[C@H](NC(=O)OC(C)(C)C)C(=O)Nc2ccc(Cn3cncn3)cc2)c2ccccc21 263587189 DFKRZUMFXOOBLD-QFIPXVFZSA-N 474.565 3.893 0 50 JHAA O=C1c2ccccc2CN1C[C@H]1CC[C@H](C(=O)NCCc2nc(-c3cccs3)no2)CC1 1775942526 XZYAUSZKPTYFAD-QAQDUYKDSA-N 450.564 3.919 0 50 JHAA COc1ccc([C@@H](CC(=O)NCC(=O)Nc2ccccn2)c2ccc3cccnc3c2O)cc1 1776111696 LUZJUGYAEOFKNV-OAQYLSRUSA-N 456.502 3.621 0 50 JHAA O=C(OCC(=O)N1CCN(c2ccc(F)cc2)CC1)c1cc2c(Br)cc(F)cc2[nH]1 1875360688 FZQVWIWMJHHFKW-UHFFFAOYSA-N 478.293 3.714 0 50 JHAA COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)NCc1nc2cc(Cl)ccc2n1C 2325815443 RNGBSLIBUDXGEB-UHFFFAOYSA-N 492.001 3.732 0 50 JHAA CN(CC(=O)Nc1ccc(I)cc1)S(=O)(=O)c1ccc2ccccc2c1 667569 JZZGNAVLXAJMDW-UHFFFAOYSA-N 480.327 3.704 0 50 JHAA O=C1C[C@@H](N2CCN(c3cccc(C(F)(F)F)c3)CC2)C(=O)N1c1ccc(Br)cc1 850777 HURDNDSRKJGWTE-GOSISDBHSA-N 482.300 3.922 0 50 JHAA O=C(CN(Cc1ccccc1Cl)S(=O)(=O)c1ccc(Br)cc1)NC1CC1 1108577 LJISOHPJVRUGSI-UHFFFAOYSA-N 457.777 3.572 0 50 JHAA Cc1cc(Br)ccc1OCC(=O)Nc1ccc(S(=O)(=O)NC(C)(C)C)cc1 1119650 VQKCRSKJFUIUDY-UHFFFAOYSA-N 455.374 3.852 0 50 JHAA COc1ccc(C(=O)N[C@H](NC(=S)Nc2cccc(C(=O)O)c2)C(Cl)(Cl)Cl)cc1 1232182 ZPODBWPRKGIUEJ-MRXNPFEDSA-N 476.769 3.806 0 50 JHAA O=C(CN(Cc1ccc(Cl)cc1)S(=O)(=O)c1ccccc1)Nc1ccc2c(c1)OCCO2 2918236 LABPFZYWMWGTHL-UHFFFAOYSA-N 472.950 3.941 0 50 JHAA COc1ccc(CCNC(=O)CN(CCc2ccccc2)S(=O)(=O)c2ccc(Cl)cc2)cc1 3004388 VSOBNXQTEZJELA-UHFFFAOYSA-N 487.021 3.941 0 50 JHAA CC1(C)Cc2c(c(N3CCOCC3)nc3sc4c(=O)n(CCc5ccccc5)cnc4c23)CO1 9463867 DQTQEINXJULNGU-UHFFFAOYSA-N 476.602 3.937 0 50 JHAA Cc1oc(-c2cccs2)nc1CNC(=O)Cn1cc(NC(=O)CCC(=O)c2ccccc2)cn1 12050464 YJZISFUVQHBPFG-UHFFFAOYSA-N 477.546 3.826 0 50 JHAA COc1ccccc1-n1c(=O)n(CC(=O)Nc2cccc(C(F)(F)F)c2)c(=O)c2c(C)cc(C)nc21 12446446 VZOSGVNYYJDNHV-UHFFFAOYSA-N 498.461 3.830 0 50 JHAA Cc1ncsc1CCn1nc(C(=O)NC2CC2)c2c1CCN(C(=O)c1cc3ccccc3o1)C2 14755817 CVUIQSUAIXKBKZ-UHFFFAOYSA-N 475.574 3.728 0 50 JHAA CCCC1=C(C(=O)OCC)[C@H](c2cc(I)c(OCC)c(OC)c2)NC(=O)N1 16448655 QYPFQIFBZZRJOO-INIZCTEOSA-N 488.322 3.670 0 50 JHAA Cc1nn(C)cc1CN(C)[C@@H](Cc1ccccc1)C1CCN(C(=O)Cc2cscn2)CC1 20601633 CJVHQLTXWZYDIE-DEOSSOPVSA-N 451.640 3.709 0 50 JHAA COc1ccc(-c2cc(N3CCC[C@@H](NC(=O)c4cc(OC)c(OC)c(OC)c4)C3)[nH]n2)cc1 169776436 LAXRDXSIRICLKC-GOSISDBHSA-N 466.538 3.510 0 50 JHAA Cc1ccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@@H]5[C@H]6C=C[C@@H]([C@@H]7C[C@H]67)[C@H]5C4=O)cc3)CC2=O)cc1 239038482 DGSYRDIHAYXHAQ-VEXUQQMDSA-N 482.536 3.511 0 50 JHAA CN1CCN(c2ccc(Br)cc2NC(=O)/C=C/c2cnn(-c3ccccc3)c2)CC1=O 1875338604 DLOAFRWLVRKKRC-JXMROGBWSA-N 480.366 3.565 0 50 JHAA O=C(O)[C@@H]1CN(Cc2ccccc2)C[C@H]1C(=O)Nc1nnc(Cc2cccc(Cl)c2)s1 2325851836 LGNBFKUZYUQKHL-QZTJIDSGSA-N 456.955 3.554 0 50 JHAA COc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(Br)cc3F)CC2)cc1 981479 NWDJQHSCVDSBCX-UHFFFAOYSA-N 471.348 3.636 0 50 JHAA COc1ccc(OC)c(S(=O)(=O)NCCc2c(C)[nH]c3ccc(Br)cc23)c1 1072136 HNEPQOODVUXMLO-UHFFFAOYSA-N 453.358 3.777 0 50 JHAA CN(C)S(=O)(=O)c1cc(C(=O)Nc2ccc(N3CCOCC3)c(Cl)c2)c(Cl)cc1Cl 1425309 AYMDGUZALRIIFK-UHFFFAOYSA-N 492.812 3.986 0 50 JHAA CCSCCOC(=O)C1=C(C)N(C)C(=O)N[C@@H]1c1ccccc1I 2058350 LLQCAPKVDBCHCO-OAHLLOKOSA-N 460.337 3.558 0 50 JHAA CN(C)C(=O)N[C@@H](NC(=S)Nc1ccc(I)cc1)C(Cl)(Cl)Cl 3130751 CLPDTIRIJVVVKH-SECBINFHSA-N 495.601 3.545 0 50 JHAA COc1ccc([C@@H](C)NC(=O)CN(c2ccc(OC)cc2OC)S(=O)(=O)c2ccccc2)cc1 3665315 RXXNAYXMOMGHML-GOSISDBHSA-N 484.574 3.785 0 50 JHAA COc1ccc(-c2cc(C(F)F)n3ncc(C(=O)N4CCN(c5ccccn5)CC4)c3n2)cc1 9556717 IMDGANVDXLTCIJ-UHFFFAOYSA-N 464.476 3.700 0 50 JHAA Cc1cc(C)n(CCN2C(=O)c3cccc(N4CCC[C@@H](C(=O)N(C)C5CCCCC5)C4)c3C2=O)n1 11913017 VOGIIVUAYSBOHG-OAQYLSRUSA-N 491.636 3.804 0 50 JHAA Cc1n[nH]c(CC(=O)N2CCOc3ccc([C@@H](O)C(c4ccccc4)c4ccccc4)cc3C2)n1 12038232 MQYXJUCNCIMZRB-MUUNZHRXSA-N 468.557 3.942 0 50 JHAA COc1ccc(-c2cc3c(n(C)c2=O)CCN(C(=O)[C@@H](C)n2nc(C)cc2C)C3)c2ccc(C)nc12 14740355 ZYTIKVSWHYOIKL-LJQANCHMSA-N 485.588 3.877 0 50 JHAA CCc1nc(CN2CCc3c(c(C(=O)NCCCc4ccccc4)nn3Cc3ccncc3)C2)c(C)[nH]1 14744096 OVYLCQLTJRKARQ-UHFFFAOYSA-N 497.647 3.841 0 50 JHAA COc1ccc(CN2C[C@H](OCc3ccccc3F)CN(C(=O)c3ccsc3)CC2=O)cc1 14748304 ZYXAHHBFIRYMLT-QFIPXVFZSA-N 468.550 3.966 0 50 JHAA CN(Cc1ccc2nccnc2c1)C(=O)C[C@@]1(c2cccc(F)c2)CC(=O)N(C2CCCC2)C1=O 14953363 GLSKWNYQBHOYEE-MHZLTWQESA-N 474.536 3.757 0 50 JHAA CCn1c2ccccc2c2cc(CN3CCc4nnc([C@H](C)NC(=O)CCOC)n4CC3)ccc21 20776982 WSNFWFLPPMJHOB-IBGZPJMESA-N 474.609 3.678 0 50 JHAA C[C@H]1[C@H](C)CCC[C@H]1N(Cc1c(F)cccc1Cl)C(=O)Cn1cnc2c(cnn2C)c1=O 248068727 WVZOQVWVTAXIQR-QEEYODRMSA-N 459.953 3.776 0 50 JHAA O=C(Nn1c(S)nc2c(sc3ccccc32)c1=O)C(O)(c1ccccc1)c1ccccc1 1776004008 KCUJBQYTQCAJQR-UHFFFAOYSA-N 459.552 3.906 0 50 JHAA CCc1ncc(S(=O)(=O)N2CCCCN3CCCC[C@H]3CCc3cccc(c3)OCC2)[nH]1 1857702176 CKRTZFAGOZNLIV-NRFANRHFSA-N 460.644 3.623 0 50 JHAA Cn1cc(CNS(=O)(=O)c2ccc3[nH]c(=NCC4(C)C[C@H]5C[C@@H]5C4)ccc3c2)c(C(F)F)n1 1875350191 DUMPTOCZVGUVHQ-HZPDHXFCSA-N 475.565 3.654 0 50 JHAA O=C(N[C@@H]1CN(C(=O)[C@@H]2CC[C@@H]3CCC(=O)N23)[C@H]2CCCC[C@H]12)c1cc(Cl)c(Cl)s1 2325842682 FJRLZPSTDQULDO-HPCJDURASA-N 470.422 3.708 0 50 JHAA Cn1c(-n2c(CCCN3C(=O)c4ccccc4C3=O)nc3ccccc3c2=O)nc2ccccc21 1211005 ZPNBULSXQHIXGW-UHFFFAOYSA-N 463.497 3.501 0 50 JHAA COc1ccc(CNC(=O)CSc2nnc(NC(=O)c3ccccc3Br)s2)cc1 2821728 KKKZZRQNQITZDX-UHFFFAOYSA-N 493.408 3.970 0 50 JHAA Cc1nc(CN2C[C@H](OCc3ccncc3)CN(C(=O)c3scc4c3CCCC4)CC2=O)cs1 14531841 MIBVVXWCTFBMNT-NRFANRHFSA-N 496.658 3.857 0 50 JHAA COC(=O)c1c(NC(=O)c2ccccc2)c2cc(N[C@@H](C)C(C)(C)O)cnc2n1C[C@H]1CCCO1 14541563 XQTVAFWYAFGDCJ-QFBILLFUSA-N 480.565 3.826 0 50 JHAA CNS(=O)(=O)c1cc(NCc2ccc(O)c(OC)c2)cc(C(=O)Nc2ccc3c(c2)CCC3)c1 14748140 VKBVJRKPKYCHJG-UHFFFAOYSA-N 481.574 3.662 0 50 JHAA CCOC(=O)N1CCN(C(=O)[C@@H]2CC23CCN(Cc2ccccc2-c2ccco2)CC3)CC1 14953215 MTGHEGNGVRGOAM-QFIPXVFZSA-N 451.567 3.849 0 50 JHAA 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C[C@@H]1C[C@@H](C(=O)N[C@H]2CN(C(=O)C3(c4ccccc4Br)CCC3)C[C@H]2C)CCO1 2325829894 VPDLCZCHBOWDLM-WWNBULGVSA-N 463.416 3.649 0 50 JHAA COc1cccc(NC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccc(OC)c(OC)c2)c1 854505 UTFCLHDBBAZCHG-UHFFFAOYSA-N 470.547 3.855 0 50 JHAA CCc1nnc(NS(=O)(=O)c2ccc(NC(=O)COc3ccc(Cl)c(C)c3)cc2)s1 1154583 NZCBXTUYXNUMKN-UHFFFAOYSA-N 466.972 3.881 0 50 JHAA COc1ccc(CNC(=O)CN(Cc2ccccc2F)S(=O)(=O)c2ccc(C)cc2)cc1 1161600 FVPVPBPMRUYYHD-UHFFFAOYSA-N 456.539 3.650 0 50 JHAA O=C(CCn1cc(Br)cn1)Nc1ccn(Cc2c(F)c(F)c(F)c(F)c2F)n1 2780706 MBLHMFZQOZFWIG-UHFFFAOYSA-N 464.192 3.615 0 50 JHAA C/C=C(\C)CN1C[C@@H](Sc2ncccn2)C[C@H]1C(=O)N1CCN(C2C3CC4CC(C3)CC2C4)CC1 11868172 ALLUHSQMRMNDPT-IAYOMFTFSA-N 495.737 3.947 0 50 JHAA Cc1cccc2cc(CN(CCN(C)C)C(=O)[C@H]3Cc4ccccc4CN3C)c(N(C)C)nc12 11868204 YCVFYGKFFUDKJR-RUZDIDTESA-N 459.638 3.556 0 50 JHAA Cn1nc(C(=O)NCCc2ccccc2)c2c1CC[C@H](N1CCOc3ccc(Cl)cc3C1)C2 14743301 NGKWHGVWEYNJKG-NRFANRHFSA-N 464.997 3.798 0 50 JHAA CC(C)CC[C@]1(C2CCN(C(=O)CCc3ccco3)CC2)NC(=O)N(Cc2ccccn2)C1=O 14888216 NFMDNNXCJJXWDT-AREMUKBSSA-N 466.582 3.773 0 50 JHAA CCOC(=O)[C@H]1CCCN(C(=O)c2cnn(-c3nccc(-c4ccccc4OC)n3)c2C2CC2)C1 14981692 IIZRZWNLSOLTOH-SFHVURJKSA-N 475.549 3.631 0 50 JHAA COc1ccc2nc(CNC(=O)c3cn(C4CCCC4)cc(C(=O)N(C)CC(C)C)c3=O)[nH]c2c1 14987338 QINGHYFUUAHXOA-UHFFFAOYSA-N 479.581 3.506 0 50 JHAA COc1ccc(OC)c(/C=c2/sc3n(c2=O)[C@H](c2cccs2)C(C(=O)OCC(C)C)=C(C)N=3)c1 16700387 GUJXOZSCNBZAIK-FNUHDPNESA-N 498.626 3.513 0 50 JHAA O=C(CC[C@H]1CN(Cc2ccccc2)CC[C@H]1N1CCOCC1)NCc1ccccc1Cl 20598933 UPZUMPYQGKCBKX-UKILVPOCSA-N 456.030 3.959 0 50 JHAA COc1ccccc1[C@@H]1C=C(c2ccc(Br)cc2)Nc2nc(N3C(=O)CCC3=O)nn21 100758268 JWLQLRULXYBVJP-KRWDZBQOSA-N 480.322 3.759 0 50 JHAA C[C@H](Oc1cc(C#CCNC(=O)CN2CCCC2)cnc1N)c1c(Cl)ccc(F)c1Cl 113938589 OPDUCFJPVNFXMT-AWEZNQCLSA-N 465.356 3.813 0 50 JHAA Cc1ccc([Sn](c2ccccc2)(c2ccccc2)c2ccccc2)c(C)c1 169816282 OMVFUAWBIAZRHE-UHFFFAOYSA-N 455.189 3.681 0 50 JHAA CCOc1cc(S(=O)(=O)N2CCN(c3c(C)cccc3C)CC2)ccc1Br 231429507 YEZPBEYERBULEV-UHFFFAOYSA-N 453.402 3.976 0 50 JHAA C[C@H](Sc1nnc(N2CCOCC2)n1-c1cccc(F)c1)C(=O)N[C@@H](C)[C@H]1C[C@H]2CC[C@H]1C2 240668042 HMAYJRQQXBYJCL-ZZAJSIFASA-N 473.618 3.665 0 50 JHAA CC(C)[C@H](NC(=O)[C@H]1CC[C@H](CNS(=O)(=O)c2ccccc2)CC1)C(=O)N(C)Cc1ccccc1 245256379 PYGVYHZWGLXZRT-RSEQLOHWSA-N 499.677 3.571 0 50 JHAA O=c1c2ccccc2ncn1C[C@H]1CC[C@H](C(=O)NC2CCN(Cc3ccccc3)CC2)CC1 252459930 AHCYPWYDRXIJKT-YHBQERECSA-N 458.606 3.984 0 50 JHAA COCCC(=O)Nc1cc(C(=O)NCCCc2cccnc2)cc2nc(-c3ccccc3)n(C)c12 299788067 UVKWDTJGWJJDKC-UHFFFAOYSA-N 471.561 3.973 0 50 JHAA NC(=O)c1cc2c(nc1O)CCC[C@H]2NC(=O)c1cccnc1Nc1cccc(C(F)(F)F)c1 302930867 FHKPNMNEOIQDIT-QGZVFWFLSA-N 471.439 3.851 0 50 JHAA C[C@@H]1CN([C@H](CNC(=O)N2CC[C@@H](C)[C@@H](n3ccnc3)C2)c2c(F)cccc2Cl)CCO1 1875333696 HZYTZGBORVPDON-DGQTTZFYSA-N 463.985 3.730 0 50 JHAA C[C@@H]1C(=O)Nc2cc(C(=O)N[C@@H](Cc3ccc(F)cc3)[C@@H]3COc4ccccc4O3)ccc2N1C 1875334307 JBSIRMQVDRPDOE-RQYMNKHTSA-N 475.520 3.784 0 50 JHAA O=C1COC[C@@H](C[C@@H]2CN(CC(=O)N3c4ccccc4CCc4ccccc43)c3ccccc32)N1 1875347833 XTWOHOJPSOUYQW-DHIUTWEWSA-N 467.569 3.959 0 50 JHAA COc1ccccc1NC(=O)c1sc2ncn(CC(=O)Nc3ccccc3C)c(=O)c2c1C 941434 BIAYDXPFDGESSA-UHFFFAOYSA-N 462.531 3.974 0 50 JHAA O=C1CCN(S(=O)(=O)c2cccc(S(=O)(=O)c3ccc(Cl)cc3)c2)[C@@H]2CCCC[C@H]12 1097299 MEHACQVQVAQTIV-VQTJNVASSA-N 467.996 3.695 0 50 JHAA CC(=O)c1cccc(NS(=O)(=O)c2cc(C(=O)Nc3ccc(C(=O)O)cc3)ccc2C)c1 1196730 WADDOAOULPRLPE-UHFFFAOYSA-N 452.488 3.949 0 50 JHAA COc1ccc(C[C@@]2(CCC(=O)N3CCN(c4ccc(Cl)cc4)CC3)CCC(=O)N2)c(F)c1 11790532 UDWRGVHHGYLVIM-VWLOTQADSA-N 473.976 3.808 0 50 JHAA CN(C[C@@H](O)c1ccccc1)C(=O)C[C@]1(c2ccccc2Cl)CC(=O)N(C2CCCC2)C1=O 12099222 SBZGDHURXUFTKY-ATIYNZHBSA-N 468.981 3.861 0 50 JHAA CN(Cc1ccsc1)C(=O)C[C@]1(c2cccc(C(F)(F)F)c2)CC(=O)N(C2CC2)C1=O 12190706 NZRNZGYURWHPKO-OAQYLSRUSA-N 450.482 3.975 0 50 JHAA CC[C@@H](C)CC(=O)N1CCc2c(sc(S(=O)(=O)Nc3ccc(F)c(F)c3)c2C(=O)OC)C1 12327207 ODEMQIIYOBUIPK-GFCCVEGCSA-N 486.562 3.935 0 50 JHAA COC(=O)c1c(NC(=O)[C@H]2CCCO2)c2cc(N[C@@H](C)C(C)(C)O)cnc2n1CCc1ccccc1 14541294 WWHUWBXEYBOGBA-LAUBAEHRSA-N 494.592 3.754 0 50 JHAA COc1ccc(CCN2C(=O)N(CC(C)C)C(=O)C23CCN(Cc2cccc(O)c2)CC3)cc1 14733711 YXFDLVKGCOGKPU-UHFFFAOYSA-N 465.594 3.898 0 50 JHAA COCc1nc2cc(NC(=O)Cc3ccccc3)cc(C(=O)N(C)Cc3csc(C)n3)c2n1C 14884306 CQCSJNIHDFXDOK-UHFFFAOYSA-N 477.590 3.938 0 50 JHAA Cc1ccc(OCC(=O)Nc2cccc(-c3nc(CNC(=O)Cn4nc(C)nc4C)c(C)o3)c2)cc1 14953901 WFRAPCVXNZUHDF-UHFFFAOYSA-N 488.548 3.501 0 50 JHAA CCCc1cc(C(=O)N2CCc3c(cnc(C)c3CNC(=O)CCOc3ccccc3)C2)no1 14986893 CGEQGDMAYYPFJG-UHFFFAOYSA-N 462.550 3.614 0 50 JHAA CC(=O)Nc1ccc(CN(C)Cc2nnc(SCc3ccccn3)n2C[C@@H]2CCCO2)cc1 15006879 SGZLWWODEUVPGY-QFIPXVFZSA-N 466.611 3.735 0 50 JHAA CCOC(=O)N1CCN(C(=O)c2cnn(-c3nccc(-c4cc(C)sc4C)n3)c2C2CC2)CC1 15069197 LQBRWCXVAXLENF-UHFFFAOYSA-N 480.594 3.799 0 50 JHAA O=C(C[C@@]1(c2cccc(F)c2)CC(=O)N(C2CCCC2)C1=O)N1CCN(c2ccc(Cl)cn2)CC1 19113969 FUWXXBXSFJQWHQ-SANMLTNESA-N 498.986 3.552 0 50 JHAA Cc1cc(Cn2cnc3c2C[C@@H](C(=O)O)N(C(=O)C(c2ccccc2)c2ccccc2)C3)ccc1N 26154046 KLVDUSUYBDMJKR-SANMLTNESA-N 480.568 3.992 0 50 JHAA biogenic,in-vitro Cc1noc([C@@H](CO)NC(=O)c2cccc(NC(=O)Nc3ccc(Cl)c(Cl)c3)c2)n1 1875327499 ZPAKYCVJLYZUAP-MRXNPFEDSA-N 450.282 3.792 0 50 JHAA CC(=O)Nc1ccc(Cn2c(C(=O)Nc3ccc(S(N)(=O)=O)cc3)cc3sccc32)cc1 2325899722 SXWHZLGFLQKVIE-UHFFFAOYSA-N 468.560 3.609 0 50 JHAA C[C@H](Oc1ccc(Cl)cc1Cl)C(=O)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1 651650 XHECEPWEIJKYSS-LBPRGKRZSA-N 467.334 3.990 0 50 JHAA COc1ccc(-c2cc(C(F)(F)F)nc(SCCC(=O)N3CCN4CCC[C@H]4C3)n2)cc1 920542 HHTPQGFGDMSKOS-INIZCTEOSA-N 466.529 3.960 0 50 JHAA COc1ccc(CC(=O)N2N=C(c3ccc(Br)cc3)C[C@]2(O)C(F)(F)F)cc1 1151686 MDOUCBHVNASIQE-SFHVURJKSA-N 457.246 3.888 0 50 JHAA O=C(C[C@@H]1C(=O)N(c2ccc(F)cc2)C(=S)N1Cc1ccccn1)Nc1ccc(F)cc1 1442543 ZBNALBGGMLLFKL-HXUWFJFHSA-N 452.486 3.891 0 50 JHAA CCN(CC)CCOC(=O)c1ccc2nc(NC(=O)c3ccc(C(=O)OC)cc3)sc2c1 2026398 KTSSNNATUXPXHX-UHFFFAOYSA-N 455.536 3.834 0 50 JHAA CCOc1ccc(N([C@@H](C)C(=O)NCCSc2ccc(Cl)cc2)S(C)(=O)=O)cc1 2980503 SMNHDMUMYYOVOG-HNNXBMFYSA-N 457.017 3.802 0 50 JHAA COC(=O)c1ccc(Cl)c(NC(=O)CSc2nc(-c3cc(OC)cc(OC)c3)n[nH]2)c1 6603383 IFESAWPVLAPVFF-UHFFFAOYSA-N 462.915 3.660 0 50 JHAA CCOC(=O)C1=C(C)N=c2s/c(=C/c3c(F)cccc3Cl)c(=O)n2[C@@H]1c1cccs1 8915388 FEHDOKQFTYYKFI-GANRHZMWSA-N 462.955 3.652 0 50 JHAA COC(=O)c1c(S(=O)(=O)Nc2cccc(C)c2)sc2c1CCN(C(=O)c1ccccc1)C2 11912301 DBKKOEVVOHACRN-UHFFFAOYSA-N 470.572 3.842 0 50 JHAA CC(C)Cc1nc2cc(NS(=O)(=O)N(C)C)cc(C(=O)N3CCCC[C@@H]3c3cccnc3)c2n1C 12246210 RJHWWVBCWOACOZ-JOCHJYFZSA-N 498.653 3.753 0 50 JHAA CCc1ccccc1N(CC(=O)NCCc1ccc(OC)cc1)S(=O)(=O)c1ccccc1 14185872 FAJJIHLPFPNAIO-UHFFFAOYSA-N 452.576 3.812 0 50 JHAA COC(=O)c1c(NC(=O)[C@@H]2CCOC2)c2cc(NC(C)C)cnc2n1CCc1ccccc1 14746685 AFTCGBABISECIH-GOSISDBHSA-N 450.539 3.861 0 50 JHAA COc1ccc(C(=O)N(Cc2cc3cc4c(cc3nc2N(C)C)OCO4)C[C@@H]2CCCO2)c(OC)c1 14993127 ZIVFHRSRXNPJSB-FQEVSTJZSA-N 493.560 3.868 0 50 JHAA O=C(C[C@]1(c2ccc(-c3ccccc3)cc2)CC(=O)N(C2CC2)C1=O)N1CCN(C2CCCC2)CC1 20599566 NVAVGJUKKVYOFA-SSEXGKCCSA-N 485.628 3.990 0 50 JHAA CCOC(=O)c1sc(NC(=O)CN2CCC(NC(=O)c3ccccc3)CC2)nc1-c1ccccc1 71770909 QVXRRSZDLPCTCV-UHFFFAOYSA-N 492.601 3.820 0 50 JHAA COc1ccc2c(c1)C(C)=CC(C)(C)N2C(=O)CN1CCN(Cc2ccc3c(c2)OCO3)CC1 226075146 KXCDMETUQIWSJK-UHFFFAOYSA-N 463.578 3.770 0 50 JHAA O=C1[C@H]2[C@@H](C(=O)N1OCc1ccccc1)[C@@H]1O[C@H]2[C@H]2[C@@H]1[C@@]1(Cl)C[C@@]2(Cl)C(Cl)=C1Cl 244828488 TWXVBDCWJPOARZ-ATHMVMMMSA-N 475.155 3.795 0 50 JHAA Cc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H]2C[C@@H]3[C@@H]3[C@@H](c4cccnc4)c4sc(=O)[nH]c4S[C@H]23)cc1 245236512 TVTGEORQWNVVGJ-BYXVQRNISA-N 475.595 3.818 0 50 JHAA O=C(c1cccs1)[C@@H]1[C@@H]2C(=O)N(c3ccc4c(c3)OCO4)C(=O)[C@H]2[C@@H]2c3ccccc3C=CN12 245245162 ATVOBVSXTIKLQL-LUKWVAJMSA-N 470.506 3.875 0 50 JHAA CCN1CCN2c3cccc(Cl)c3C[C@@]3(C(=O)N(CCc4ccccc4)C(=O)N=C3O)[C@H]2C1 245326847 MEKLBGGNMFECRK-PXDATVDWSA-N 466.969 3.554 0 50 JHAA CC(=O)Nc1ccc(C(=O)COC(=O)c2ccc(Cl)c(I)c2)cc1 915488797 NNUYYZCXTXHRLN-UHFFFAOYSA-N 457.651 3.943 0 50 JHAA C[C@H]1[C@@H](NC(=O)c2cc(S(=O)(=O)Nc3cccc(F)c3)ccc2F)CC(=O)N1Cc1ccccc1 1875279412 BRNPMBQVWUNSOT-HJPURHCSSA-N 499.539 3.685 0 50 JHAA Cc1cc(S(=O)(=O)NC(=O)[C@@H]2C[C@@H]3CCCC[C@@H]3N2C(=O)c2ccc(F)cc2F)ccc1F 2325827664 MNZSMNWOMVCIJP-WVFSVQOHSA-N 480.508 3.691 0 50 JHAA CCOC(=O)c1ccc(NC2=C[C@@](C)(C(=O)OCC)N(c3ccc(C(=O)OCC)cc3)C2=O)cc1 1834041 SVONMCKJTNVTOC-SANMLTNESA-N 480.517 3.704 0 50 JHAA CCOc1cc(C=O)cc(I)c1OCC(=O)Nc1ccccc1OC 2761768 WCXPXQKODDYQJN-UHFFFAOYSA-N 455.248 3.529 0 50 JHAA CCn1c(CNC(=O)c2ccccc2Cl)nnc1SCC(=O)Nc1ccccc1OC 2841029 QWEXDCNNBFIUTD-UHFFFAOYSA-N 459.959 3.621 0 50 JHAA COc1ccc(-n2cnc3c(sc4nc(N5CCOCC5)c5c(c43)CC(C)(C)OC5)c2=O)cc1 8836001 SGKISWIZMICNDP-UHFFFAOYSA-N 478.574 3.692 0 50 JHAA O=S(=O)(Nc1ccc(N2CCC(NCc3cnc4ccccn34)CC2)cc1)c1ccccc1 11911749 AQKIXGJZPQWIHG-UHFFFAOYSA-N 461.591 3.894 0 50 JHAA CO[C@H]1[C@H](NC(=O)c2ccncc2)c2ccccc2C12CCN(C(=O)c1ccc(NC(C)=O)cc1)CC2 12158292 WEAYYPJASZBSGJ-FTJBHMTQSA-N 498.583 3.714 0 50 JHAA CC(C)[C@@H]1O[C@@H](c2cccc(NS(=O)(=O)c3ccc4c(c3)NC(=O)CO4)c2)OCC1(C)C 12401269 OOTVYPLDXJDINT-VXKWHMMOSA-N 460.552 3.915 0 50 JHAA CCn1nc(C(=O)NCc2ccc(OC)cc2)c2c1CCN(C(=O)[C@H](C)Oc1cccc(Cl)c1)C2 14731994 ZZDLMNDROOCBOL-KRWDZBQOSA-N 496.995 3.847 0 50 JHAA COC(=O)c1ccc(CN2CCC3(CC2)C(=O)N(Cc2ccccn2)C(=O)N3Cc2ccccc2)cc1 14732958 RUJLGFZYQWWDAI-UHFFFAOYSA-N 498.583 3.867 0 50 JHAA O=C(/C=C/c1ccc(Cl)cc1)N1CCC2(CC1)C[C@@H]2C(=O)N1CCN(c2ccccn2)CC1 14956692 VYBLHQNIWHXLSO-MECCDNJOSA-N 464.997 3.726 0 50 JHAA CN(CCn1cc(C(=O)NCc2ccncc2)nn1)Cc1ccc(-c2ccccc2Cl)o1 14976322 IJLAUWXCYLWIIK-UHFFFAOYSA-N 450.930 3.649 0 50 JHAA CC(C)CCC(=O)N1CCC([C@]2(c3cccnc3)NC(=O)N(CCc3cccs3)C2=O)CC1 15004074 LGEQYSZQXTUOBS-RUZDIDTESA-N 468.623 3.808 0 50 JHAA Cc1c(C(=O)N2CCN(C3CCCC3)CC2)cnn1-c1ncc2c(n1)-c1ccccc1CCC2 15069017 XDHVOOUCAFOHLX-UHFFFAOYSA-N 456.594 3.827 0 50 JHAA COc1ccc(CN2C(=O)c3cccc4cccc(c34)C2=O)cc1S(=O)(=O)N1CCCCC1 15441293 LYDXVMLTXNCUAR-UHFFFAOYSA-N 464.543 3.819 0 50 JHAA O=C(Nc1ccc2c(c1)OCCO2)[C@H]1CCCN(S(=O)(=O)c2cc(Cl)ccc2Cl)C1 16474980 FOGPQNIXOFBRMM-ZDUSSCGKSA-N 471.362 3.804 0 50 JHAA O=C1NC(=O)[C@](CCCc2ccccc2)(C2CCN(C(=O)c3ccc4ccccc4n3)CC2)N1 20204027 PCUPSHOJALLVQO-MHZLTWQESA-N 456.546 3.688 0 50 JHAA COc1ccc(Cl)cc1NC(=O)[C@H](Cc1ccccc1)N1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2C1 100870457 HMOBMRSERGNOHC-ZHDBJLHOSA-N 450.922 3.706 0 50 JHAA CC(C)c1ccc(NC(=O)[C@@H]2[C@H]3C=C[C@@]4(O3)[C@@H]3[C@H](C)C(=O)C[C@H](c5ccco5)N3C(=O)[C@H]24)cc1 252347015 RWISOSJGNMQOPH-DGNDANFASA-N 460.530 3.842 0 50 JHAA O=c1c(CN2CCN(c3ccc(F)cc3)CC2)cc2cc3c(cc2n1CCN1CCCCC1)OCO3 299777791 PDSGWPFNKFFETK-UHFFFAOYSA-N 492.595 3.677 0 50 JHAA CCOC(=O)[C@]1(C)c2[nH]c3ccccc3c2CCN1C(=O)Nc1cc(OC)c(OC)cc1C(=O)OC 951726564 BQOUJKVSQDJDIG-SANMLTNESA-N 495.532 3.840 0 50 JHAA Cc1ccc(C2=NN=C(NC(=O)CSc3nnc4c5ccccc5n(C)c4n3)SC2)cc1 1079230 VGVCRIXBBPXDMO-UHFFFAOYSA-N 461.576 3.540 0 50 JHAA CC[C@H](C)NC(=O)c1ccccc1NC(=O)CN(c1cccc(Cl)c1C)S(C)(=O)=O 1143705 KEOZFGTVJBQDLO-AWEZNQCLSA-N 451.976 3.581 0 50 JHAA O=S(=O)(Nc1ncn(Cc2ccc(F)cc2Cl)n1)c1ccc(Br)s1 2776732 QQSHZXRFNPTIRX-UHFFFAOYSA-N 451.730 3.744 0 50 JHAA CC(C)CN1C(=O)N(CCCc2cccnc2)C(=O)C12CCN(Cc1ccc3c(c1)OCCO3)CC2 14539294 QHJDDPVOJLFXEF-UHFFFAOYSA-N 492.620 3.740 0 50 JHAA O=C1CN(Cc2ccc3nsnc3c2)C[C@@H](OCc2cccnc2)CN1Cc1ccccc1 14732167 QJYMNQCWNVZLSG-JOCHJYFZSA-N 459.575 3.516 0 50 JHAA COC(=O)c1sc2nc(CN3CCOCC3)ccc2c1NC(=O)/C=C/c1cccc(F)c1 14995640 BTUWMQCXWWSAJW-VMPITWQZSA-N 455.511 3.706 0 50 JHAA COc1cccc(C[C@H](C2CCN(C(=O)c3cc4ncccn4n3)CC2)N(C)C(=O)c2ccco2)c1 15069036 CDUHZUQOVYKIJG-HSZRJFAPSA-N 487.560 3.567 0 50 JHAA COc1cc(/C=C2\SC(=N)NC2=O)cc(Br)c1OS(=O)(=O)c1ccc(C)cc1 15746209 BCMOSZDNPANEDY-DHDCSXOGSA-N 483.365 3.672 0 50 JHAA COc1ccccc1-c1nc(Cn2c(=O)c3cccnc3n(-c3ccccc3OC)c2=O)c(C)o1 20343037 MQTKGMWUJOZZHM-UHFFFAOYSA-N 470.485 3.576 0 50 JHAA O=C(CN1C(=O)c2ccccc2C1=O)N1CCN([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1 22242102 MMSNWOPPWLWURH-RUZDIDTESA-N 473.960 3.870 0 50 JHAA CCc1ccc2oc(=O)cc(CN3CCN(CC(=O)Nc4cccc(SC)c4)CC3)c2c1 22752952 NGTSRFJHFKEKPL-UHFFFAOYSA-N 451.592 3.834 0 50 JHAA biogenic,in-vitro CCOC(=O)C1=C(CN2CCN(Cc3ccc(C)cc3)CC2)N(CC)C(=O)N[C@H]1c1ccccc1 22909915 QZWFXRVZTROYNZ-SANMLTNESA-N 476.621 3.716 0 50 JHAA Cc1cccc(N2C(=O)[C@@H]3[C@@H](C2=O)N2[C@H](c4ccco4)[C@@H]4C(=O)N(c5cccc(C)c5)C(=O)[C@@H]4N2[C@@H]3c2ccco2)c1 239309394 HNRSNQCXOYMDJR-WBKISLEQSA-N 562.582 3.934 0 50 JHAA CCOc1ccc2nc(N3CCC(N4CCN(Cc5csc(C)n5)CC4)CC3)nc(C)c2c1 299778549 NNIRNXIUQAKOBF-UHFFFAOYSA-N 466.655 3.888 0 50 JHAA CN1C(=O)CC[C@H]1CNC(=O)N1CCC[C@@]2(CCN(Cc3ccc(Cl)c(Cl)c3)C2)C1 1875302476 RWRZDOJBMMJFDK-JTSKRJEESA-N 453.414 3.612 0 50 JHAA CCN1CCN([C@H](C)CNC(=O)c2cc(-c3ccccc3)nc3c2cnn3Cc2ccccc2)CC1 1875325516 OARJEVKQGINYAI-JOCHJYFZSA-N 482.632 3.902 0 50 JHAA CC(C)(C)OC(=O)N[C@H]1CCc2ncc(NC(=O)N[C@H](CO)c3ccc(Cl)cc3)cc2C1 1875327175 SWLWGHGPVXIOCV-FXAWDEMLSA-N 460.962 3.972 0 50 JHAA Cn1ccnc1[C@@H](NC(=O)C(=O)N[C@H](c1ccc(Cl)cc1)c1nccn1C)c1ccc(Cl)cc1 2325788888 POLKNRYHFVAYLD-BGYRXZFFSA-N 497.386 3.572 0 50 JHAA O=C(CN1C(=O)C2(OCCO2)c2cc(Br)ccc21)c1ccc(Br)cc1 822591 AMKKJDBMJWQJGA-UHFFFAOYSA-N 467.113 3.641 0 50 JHAA O=S(=O)(c1ccc(NC(=S)NC(c2ccccc2)c2ccccc2)cc1)N1CCOCC1 1061510 UXSMAZTUKOEROV-UHFFFAOYSA-N 467.616 3.784 0 50 JHAA Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccccn2)Cc2ccc(Br)cc2)cc1 1132059 OVNRGLRFHFPMGY-UHFFFAOYSA-N 488.407 3.660 0 50 JHAA CCN1CCC[C@H](CN(C)C(=O)c2cc(NC(=O)COC)cc3ncn(CCc4ccccc4)c23)C1 11790515 QDWBIWAGSGGHMP-JOCHJYFZSA-N 491.636 3.668 0 50 JHAA O=C([C@H]1CCCc2c1[nH]c1ccccc21)N1CCC2(CC1)C[C@@H]2C(=O)N1CCN(c2ccccn2)CC1 11998517 NOFOEEFHWVBSEV-BJKOFHAPSA-N 497.643 3.960 0 50 JHAA COC(=O)c1c(S(=O)(=O)NCc2ccccc2)sc2c1CCN(C(=O)CC1=CCCCC1)C2 12217783 QRCYSNLWBOEKHS-UHFFFAOYSA-N 488.631 3.788 0 50 JHAA COc1cc(CO[C@@H]2CN(C(=O)c3cc4ccccc4o3)CC(=O)N(C(C)C)C2)cc(OC)c1 14743496 DYWOOORXJRDYAG-JOCHJYFZSA-N 466.534 3.728 0 50 JHAA CCCOc1ccc(N2C(=O)C[C@@H](N3CCN(c4cccc(C(F)(F)F)c4)CC3)C2=O)cc1 18136717 FDJXTEWMNAJXLQ-OAQYLSRUSA-N 461.484 3.948 0 50 JHAA CCCN1CCC(N2C[C@H](NCc3cccc(Oc4ccccc4)c3)C[C@H]2C(=O)NC)CC1 20454695 MAAATPAVAOGZCN-GJZUVCINSA-N 450.627 3.632 0 50 JHAA CCOC(=O)[C@@H]1CCCN(C2CCN([C@@H]3CCC(=O)N(Cc4ccc(C)cc4)CC3)CC2)C1 39400180 HMULRVUDBWOQGL-DNQXCXABSA-N 455.643 3.616 0 50 JHAA O=S(=O)(c1ccccc1)[C@H]1[C@@H]2C[C@H]([C@H]1S(=O)(=O)c1ccccc1)[C@@]13CN=N[C@@]21[C@H]1C=C[C@H]3C1 104303763 LCENMUMVXGETTI-DFWUJPGUSA-N 480.611 3.718 0 50 JHAA O=C1C[C@@](CC(=O)N2CCC[C@@H]2c2nccs2)(c2ccccc2F)C(=O)N1C1CCCC1 299780915 DAVOTHCWOVENPE-DVECYGJZSA-N 455.555 3.975 0 50 JHAA COc1ccc(CN2CCC(N[C@H](C(=O)c3ccc(OC)cc3)c3oc(C)cc(=O)c3O)CC2)cc1 1772492978 JCKATMJMCLWAJS-RUZDIDTESA-N 492.572 3.849 0 50 JHAA CCc1ccc(-c2nn(-c3ccccc3C)cc2C(=O)N2CCN(C(=O)[C@H]3CCCN3C)CC2)cc1 1875325433 NNWYMJKIONHRNB-AREMUKBSSA-N 485.632 3.789 0 50 JHAA CCOc1ccc(NS(=O)(=O)c2ccc(Cl)c(C(=O)N3CC(=O)Nc4cnccc43)c2)cc1 1875342193 CEENOWXUQKQHCG-UHFFFAOYSA-N 486.937 3.533 0 50 JHAA O=C(N[C@H](Cc1c[nH]c2cc(F)ccc12)C(=O)O)[C@@H]1CCCN(c2nc3ccccc3s2)C1 1875351318 RWRSRKLSNIFQKZ-JLTOFOAXSA-N 466.538 3.945 0 50 JHAA Cc1noc(C(F)(F)F)c1-c1nc(C[C@@H](C)N(C)C(=O)c2conc2C(F)(F)F)no1 1875358958 OJIHJNDTEREDMG-ZCFIWIBFSA-N 453.299 3.762 0 50 JHAA Cc1c([C@@H](C)NS(=O)(=O)c2cc(C(F)(F)F)ccc2C(=O)O)cnn1-c1ccccc1 2325875868 DIWDOFWFIAMVOO-GFCCVEGCSA-N 453.442 3.937 0 50 JHAA O=C(c1cnn2c(C(F)(F)F)cc(-c3ccc(Br)cc3)nc12)N1CCOCC1 845235 WANDXXHDRIBGLY-UHFFFAOYSA-N 455.234 3.650 0 50 JHAA CS(=O)(=O)N(CC(=O)Nc1cc(C(F)(F)F)ccc1Cl)c1ccc2c(c1)OCCO2 1140984 XECRLNDFRZNORV-UHFFFAOYSA-N 464.849 3.535 0 50 JHAA COc1ccccc1NC(=O)COc1cc(Br)c(/C=C2/SC(=N)NC2=O)cc1OC 3858625 YTUFTGBYTOXCMQ-CAOOACKPSA-N 492.351 3.622 0 50 JHAA COc1ccc(CNC(=O)[C@@H]2CC(=O)N(c3ccc(OCC(=O)N4[C@H](C)CCC[C@H]4C)cc3)C2)cc1 4197077 NJDZDYYVACHNJC-KCZVDYSFSA-N 493.604 3.533 0 50 JHAA COCCN1C(=O)N[C@@](Cc2ccccc2Cl)(C2CCN(C(=O)c3ccc(C)cc3C)CC2)C1=O 11815640 YUWMPTRPAGXCKJ-MHZLTWQESA-N 498.023 3.989 0 50 JHAA Cc1nc(C(=O)N2CCC[C@@H](COc3cccc(CN(C)Cc4cnn(C)c4)c3)C2)cs1 11909450 UXZIMMDQXGYZOR-HXUWFJFHSA-N 453.612 3.748 0 50 JHAA COc1ccc(CN(C[C@H]2CCCO2)C(=O)c2n[nH]c3c2CCC3)cc1OCc1ccco1 11911636 HKQHEHJQFKUCHN-GOSISDBHSA-N 451.523 3.900 0 50 JHAA COc1cc(-c2cc(C)c3c(OC)ccc(OC)c3n2)cc2c1OCCN(C(=O)Cn1cccn1)C2 11975766 ZGHOGNOQYGKFDD-UHFFFAOYSA-N 488.544 3.854 0 50 JHAA COc1cccc(C[C@H](C2CCN(C(=O)COc3ccc(C(C)=O)cc3)CC2)N(C)C(=O)C2CC2)c1 14990430 BMWQTRDCPSFGJX-HHHXNRCGSA-N 492.616 3.995 0 50 JHAA CC[C@]1(C(=O)c2ccccc2)[C@H]2c3cc(Br)ccc3OC(=O)[C@@]21C(=O)N1CCOCC1 100150395 TWWVNHQBPPSVEJ-FOVJLYNBSA-N 484.346 3.590 0 50 JHAA Cc1cc(C)c([Sn](c2ccccc2)(c2ccccc2)c2ccccc2)c(C)c1 169816291 YZCCJNQUCFAMHK-UHFFFAOYSA-N 469.216 3.989 0 50 JHAA O=C(CC[C@H]1NC(=O)c2ccccc2N=C1O)Nc1ccc2oc(C(F)(F)F)cc(=O)c2c1 252518196 AHJIZYGSZIUIIB-OAHLLOKOSA-N 459.380 3.931 0 50 JHAA CCN(C[C@@H]1CCCO1)C(=O)C[C@@]1(c2ccc(-c3ccccc3)cc2)CC(=O)N(C2CC2)C1=O 299764707 CRAYHPBYGNSPEQ-CUBQBAPOSA-N 460.574 3.930 0 50 JHAA CN1CCC(N(C)c2ccccc2CNc2ccc3nc(CCN4CCOCC4)[nH]c3c2)CC1 1875268846 KIXNGPIZNOGKOT-UHFFFAOYSA-N 462.642 3.580 0 50 JHAA O=C(CNC(=O)CC12CC3CC(CC(C3)C1)C2)NCc1cccc(NC(=O)N2CCCC2)c1 1875332772 JSHWFTKTDOUTLQ-UHFFFAOYSA-N 452.599 3.653 0 50 JHAA COc1ccccc1N(C[C@H](O)Cn1c(C)nc2ccccc21)S(=O)(=O)c1ccc(C)cc1 895709 NAKUMRGJWUUECT-HXUWFJFHSA-N 465.575 3.918 0 50 JHAA COC(=O)CN1C(=S)N(c2cccc(C(F)(F)F)c2)C(=O)[C@H]1CC(=O)Nc1ccc(Cl)cc1 1185447 JDJQIGOHVVJNIV-MRXNPFEDSA-N 499.898 3.863 0 50 JHAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Cl)cc(Cl)c3O)c(=O)n2[C@@H]1c1ccccc1 2489990 ZBYTYJRFDFKPIY-WSDUQJHMSA-N 489.380 3.811 0 50 JHAA COc1cccc(CN2C(=O)CN(C3CCCCC3)C(=O)[C@H]2c2ccc(OC)c(OC)c2)c1 8583331 UNWXFKPUGGOREK-RUZDIDTESA-N 452.551 3.957 0 50 JHAA COc1cccc(C[C@]2(C3CCN(Cc4ccc5cccnc5c4)CC3)NC(=O)N(C)C2=O)c1 11790636 YMIUYHGJCORUNQ-HHHXNRCGSA-N 458.562 3.619 0 50 JHAA Cc1nn(C)cc1CN1C(=O)c2cccc(N3CCC(C(=O)N(C)[C@H](C)c4ccco4)CC3)c2C1=O 11791251 SLXQQLLLAKOWPU-GOSISDBHSA-N 489.576 3.554 0 50 JHAA COc1cccc(CCNC(=O)c2cc(-c3cccc4cccnc34)cc(-n3cnnn3)c2)c1 12160003 MGTUWTRYWWGSNT-UHFFFAOYSA-N 450.502 3.859 0 50 JHAA CCOC(=O)C1=C(CN2CCN(c3cccc(C)c3C)CC2)NC(=O)N[C@H]1c1cc(C)ccc1C 12412493 NNNPRWPIIMBLQX-SANMLTNESA-N 476.621 3.914 0 50 JHAA COC(=O)c1c(S(=O)(=O)Nc2ccc(F)c(F)c2)sc2c1CCN(C(=O)CC(C)(C)C)C2 12457019 SZGZQLITYSSIAK-UHFFFAOYSA-N 486.562 3.935 0 50 JHAA COc1ccc(OC)c2nc(N(C)C)c(CN(C[C@@H]3CCCO3)C(=O)c3ccc4c(c3)OCO4)cc12 14987431 TVSVQSWPXPFSLF-IBGZPJMESA-N 493.560 3.868 0 50 JHAA O=C(NC[C@H]1OCCc2ccccc21)c1cn(C2CCCC2)cc(C(=O)N2CCCCC2)c1=O 15068118 ZSMUPUNXQKPDLM-XMMPIXPASA-N 463.578 3.633 0 50 JHAA CCCCc1ccc(NC(=O)CN2C(=O)N[C@H](c3ccccc3OCC)C3=C2COC3=O)cc1 169758191 FPGCRRSDFBQVNB-XMMPIXPASA-N 463.534 3.944 0 50 JHAA O=C1[C@@H]2[C@@H]3CCCN3[C@@]3(C(=O)N(Cc4ccccc4)c4ccccc43)[C@H]2C(=O)N1Cc1ccccc1 247711421 JXYUNDORNGMXEL-JPPUBGEISA-N 477.564 3.708 0 50 JHAA CC(C)c1ccc(N2C(=O)[C@@H](CCC(=O)N[C@H](c3ccccc3)c3nccn3C)N=C2O)cc1 252508039 XAYANRUIKXOJOL-FYYLOGMGSA-N 459.550 3.859 0 50 JHAA COc1ccc([C@@H](CC(=O)NCCCc2ccccc2)c2c(O)cc(C)oc2=O)c(OC)c1OC 263585870 NKBCSZXMYLAVHU-HXUWFJFHSA-N 481.545 3.951 0 50 JHAA biogenic C[C@H]1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)Nc4ccc(Cl)cc4)cn1c23 888103853 DVYVOCYGKAOTGW-AWEZNQCLSA-N 470.932 3.752 0 50 JHAA COc1ccc(S(=O)(=O)N(C)[C@H](c2ccccc2)c2ccccc2Br)cc1C(N)=O 1875306725 MMYANKMIJUWQEC-OAQYLSRUSA-N 489.391 3.967 0 50 JHAA COCC(=O)N1CCc2cc(NC(=O)c3cccc(S(=O)(=O)Nc4cccc(Cl)c4)c3)ccc21 2325862843 KSTNSPBZYCEHEJ-UHFFFAOYSA-N 499.976 3.929 0 50 JHAA O=C(NC1CC(O)(Cn2cc(-c3cc(F)c(F)cc3F)nn2)C1)C(F)(F)/C=C/c1ccccc1 2325870530 BVERGAWIVTZNDT-VOTSOKGWSA-N 478.421 3.721 0 50 JHAA COc1ccc(C)cc1S(=O)(=O)N(CC(=O)Nc1ccc2c(c1)OCCO2)c1ccc(C)cc1 2874468 AKLKYZBZAWRNFR-UHFFFAOYSA-N 482.558 3.917 0 50 JHAA CS(=O)(=O)N(CC(=O)NCCSCc1ccc(Cl)c(Cl)c1)c1ccc(F)cc1 2990942 BJDHFERCLBYUJP-UHFFFAOYSA-N 465.399 3.948 0 50 JHAA O=C(Nc1cnn(-c2ccc(C(=O)N3CCC([C@H](O)c4ccccc4)CC3)cc2)c1)C1CCOCC1 11997337 BDINBXZVSUWKHZ-AREMUKBSSA-N 488.588 3.823 0 50 JHAA CN1C(=O)C[C@@](CC(=O)N2CCC(Oc3cccc(Cl)c3)CC2)(c2cccc(F)c2)C1=O 11999419 NTWVBRMFBVVJDF-XMMPIXPASA-N 458.917 3.566 0 50 JHAA COCCCN1C(=O)C[C@](CC(=O)N2CCC(Cc3ccccc3)CC2)(c2ccccc2OC)C1=O 12190759 HVCNOYMOJWOSJX-GDLZYMKVSA-N 492.616 3.600 0 50 JHAA COc1ccc([C@@]2(CC(=O)N3CCC(c4nc5ccccc5o4)CC3)CC(=O)N(C3CC3)C2=O)cc1 12325710 YIODPGSSUDOXNW-MUUNZHRXSA-N 487.556 3.792 0 50 JHAA CC(C)Cn1nc(C(=O)N2CCOCC2)c2c1CC[C@H](NCc1nc(-c3ccccc3)cs1)C2 14746623 RLBCISXMIVVNJD-FQEVSTJZSA-N 479.650 3.782 0 50 JHAA CN(Cc1cscn1)C(=O)c1nn(CC2CC2)c2c1CN(C(=O)Cc1cccc(Cl)c1)CC2 14747480 GSWFXULKWPOQGP-UHFFFAOYSA-N 484.025 3.803 0 50 JHAA COc1ccccc1CCC(=O)NC[C@@H]1Cc2cc(-c3ccc(S(C)(=O)=O)cc3)ccc2O1 14882705 GYRPRJZBMKBSLV-QFIPXVFZSA-N 465.571 3.818 0 50 JHAA COc1ccc(-n2nc3c(N4CCC(C(=O)NCc5ccco5)CC4)nnc(C)c3c2C)cc1 15942906 BGOJLGVCSWKOIY-UHFFFAOYSA-N 460.538 3.567 0 50 JHAA O=C(CN1CCOCC1)Nc1sc2c(c1C(=O)Nc1ccc(Br)cc1)CCCC2 15946526 QAUBGSNOOAIHMN-UHFFFAOYSA-N 478.412 3.912 0 50 JHAA COc1ccc(/C=C(/NC(=O)/C=C/c2ccccc2)C(=O)OCN2C(=O)c3ccccc3C2=O)cc1 16192639 PEZDAMMBYKDIKW-PLJQUDPYSA-N 482.492 3.663 0 50 JHAA CCN1CCN(Cc2ccc(CN=c3cc(C(F)(F)F)[nH]c(-c4ccncc4)n3)cc2)CC1 1184848209 VXWOPEXFTVHWSJ-UHFFFAOYSA-N 456.516 3.729 0 50 JHAA O=C(CCCn1cnc2ccccc2c1=O)N[C@H]1CC[C@H](CN2Cc3ccccc3C2=O)CC1 1775942360 DPRXYUSZUDMDLW-XUTJKUGGSA-N 458.562 3.508 0 50 JHAA Cc1c[nH]c2ncc(C(=O)N3CCCC[C@H](C4CN(C(=O)c5cncc(Cl)c5)C4)C3)cc12 1875358985 POMPRQNREVYPAO-INIZCTEOSA-N 451.958 3.934 0 50 JHAA CC[C@H](C)n1cnc(S(=O)(=O)N2CCC(C(=O)Nc3ccccc3Br)CC2)c1 2325850575 BQIWCYYQXHMLMP-AWEZNQCLSA-N 469.405 3.656 0 50 JHAA CCOC(=O)c1ccc(NC(=O)c2ccc(N(C)S(=O)(=O)c3ccc(OC)c(OC)c3)cc2)cc1 687805 BNJIZOOJJYPUDS-UHFFFAOYSA-N 498.557 3.958 0 50 JHAA COc1ccccc1N(C[C@@H](O)Cn1c(C)nc2ccccc21)S(=O)(=O)c1ccc(C)cc1 895713 NAKUMRGJWUUECT-FQEVSTJZSA-N 465.575 3.918 0 50 JHAA COc1ccc(C)cc1NS(=O)(=O)c1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1 1146850 GJLYRHUCUQUFEQ-UHFFFAOYSA-N 450.513 3.744 0 50 JHAA COCCCNC(=O)c1ccccc1N(Cc1ccccc1)S(=O)(=O)c1ccc(OC)cc1 2932143 KMIMSRCLTUFBRM-UHFFFAOYSA-N 468.575 3.857 0 50 JHAA CC(C)CC[C@]1(C2CCN(C(=O)c3csc4c3CCCC4)CC2)NC(=O)N(CCN(C)C)C1=O 11868409 QWCDVVUKARVXTD-AREMUKBSSA-N 488.698 3.768 0 50 JHAA COCCN1C(=O)N[C@](Cc2ccccc2Cl)(C2CCN(C(=O)Cc3ccccc3C)CC2)C1=O 11910564 AHQDOIWQYFNJFQ-HHHXNRCGSA-N 498.023 3.609 0 50 JHAA O=C(CC1CCCC1)N1CCC([C@]2(c3cccnc3)NC(=O)N(CCc3cccs3)C2=O)CC1 12041890 JYGHZPPKMOQLRY-AREMUKBSSA-N 480.634 3.952 0 50 JHAA CN1CCC[C@@H]1CCNC(=O)[C@H]1C[C@@H](C(=O)Nc2ccc(F)cc2)CN(Cc2ccccc2)C1 14541501 MECMQMZASZQLBO-SGIRGMQISA-N 466.601 3.503 0 50 JHAA COc1cccc2c1OCCCN([C@H]1CCc3c(c(C(=O)N(C)Cc4ccccc4)nn3C)C1)C2 14743855 XSZJQAYGYVYUKY-QFIPXVFZSA-N 474.605 3.843 0 50 JHAA COCCN1C(=O)N(Cc2cccnc2)C(=O)C12CCN(Cc1cccc(-c3ccco3)c1)CC2 14750675 QXBCSPCKCHQMAL-UHFFFAOYSA-N 474.561 3.787 0 50 JHAA CC[C@@H](O)C1CCN(C(=O)C[C@]2(c3ccccc3Cl)CC(=O)N(C3CCCC3)C2=O)CC1 14989128 BYXHBECXMPWRMN-PXDATVDWSA-N 461.002 3.679 0 50 JHAA COC(=O)c1ccc(-c2cccc3c2O[C@H](CNC(=O)Cc2c(C)[nH]c4ccccc24)C3)nc1 15000710 JATZCJUGKSIMCU-IBGZPJMESA-N 455.514 3.987 0 50 JHAA CC1(C)S[C@@H]2[C@H](NC(c3ccccc3)(c3ccccc3)c3ccccc3)C(=O)N2[C@H]1c1nnn[nH]1 39234427 LVLHYTUYIUSVFI-OTNCWRBYSA-N 482.613 3.885 0 50 JHAA Cc1nc(N2CCC(C)CC2)ncc1-c1cc(=O)[nH]c(N2CCN(c3ccc(Cl)cc3)CC2)n1 39383720 NDFSKHDDTTUVQL-UHFFFAOYSA-N 480.016 3.752 0 50 JHAA C[C@H]1CN(c2ccccc2)CCN1C(=O)C[C@]1(c2cccc(F)c2)CC(=O)N(C2CCCC2)C1=O 39399742 QCJDBEQFHIYPEB-WTYVLRPYSA-N 477.580 3.892 0 50 JHAA COc1ccc(NC(=O)N2CCN(c3ccc(Nc4cccc(C)n4)nn3)CC2)cc1Cl 65365297 WYBGOYQUQQSDCW-UHFFFAOYSA-N 453.934 3.940 0 50 JHAA O=C(COC(=O)c1ccc(N2C(=O)[C@@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1)c1ccc(OC(=O)c2ccco2)cc1 239412491 STRIXUWASUCVGK-QKFIJCJASA-N 511.486 3.850 0 50 JHAA COC1(OC)[C@@]2(Cl)C(Cl)=C(Cl)[C@@]1(Cl)[C@@H]1C(=O)N(c3ccccc3F)C(=O)[C@H]12 252428026 OFBVJAOFOKDQRH-NXPNQGMMSA-N 455.096 3.592 0 50 JHAA COCCN(C[C@@H]1CCCN2CCCC[C@H]12)C(=O)CN1C(=O)c2ccccc2N[C@@H]1c1ccccc1 263585815 MXFAQWDCQANSAX-AQHOXQCLSA-N 490.648 3.993 0 50 JHAA biogenic COc1cccc(-c2nc(-c3ccc4c(c3)n(C)c(=O)n4C)[nH]c2-c2oc(C)cc(=O)c2O)c1 1857526264 KXACUSQLEJMXBR-UHFFFAOYSA-N 458.474 3.577 0 50 JHAA CCOC(=O)c1ccc(NC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2Cl)cc1 826759 DITPGKJHZDXYBJ-UHFFFAOYSA-N 450.944 3.944 0 50 JHAA COC(=O)c1ccccc1N1C(=O)[C@H]2C3c4ccccc4C(C(C)=O)(c4ccccc43)[C@@H]2C1=O 854650 HUOLNASTBIWFED-BAWWGMJKSA-N 451.478 3.613 0 50 JHAA CN(c1cccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccccc3)c2)c1)S(C)(=O)=O 1076873 YSBLGAZXMRHMRC-UHFFFAOYSA-N 493.994 3.789 0 50 JHAA O=C(CN(c1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccccc1)NCc1ccncc1 1172374 DLFUDMUQCMSUPR-UHFFFAOYSA-N 450.347 3.900 0 50 JHAA COc1ccccc1N(CC(=O)NCCSCc1ccccc1)S(=O)(=O)c1ccccc1 2947446 CGAAUWVRQYDDNW-UHFFFAOYSA-N 470.616 3.940 0 50 JHAA Cc1ccc(N(CC(=O)NCCOc2ccc(F)cc2)S(=O)(=O)c2ccccc2)c(C)c1 3145008 VVNQMRZJAYXSAY-UHFFFAOYSA-N 456.539 3.833 0 50 JHAA COc1cccc(C(=O)N2CCC([C@]3(c4cccnc4)NC(=O)N(Cc4ccsc4)C3=O)CC2)c1 11786191 DPEPZPMLEQNARG-AREMUKBSSA-N 490.585 3.651 0 50 JHAA O=C1NC(=O)[C@](CCc2ccccc2)(C2CCN(C(=O)Cc3cccc(C(F)(F)F)c3)CC2)N1 11816129 XLQZJFCGVOKDHZ-DEOSSOPVSA-N 473.495 3.698 0 50 JHAA COC(=O)c1ccc(CNCC[C@H]2CCC(=O)N2CC2(c3ccccc3)CCOCC2)cc1 12041605 GGTXYIBJMRNREG-XMMPIXPASA-N 450.579 3.692 0 50 JHAA COC(=O)c1c(OCCc2ccsc2)cc(=O)n2c1CCN(C(=O)c1ccc(Cl)cc1)CC2 12198731 XYMHQCZGFFVXMZ-UHFFFAOYSA-N 486.977 3.670 0 50 JHAA COc1ccc(-c2cc3c(n(C)c2=O)CCN(C(=O)Cc2c(C)noc2C)C3)c2ccc(C)nc12 14531276 UWPOIQDHWOOGFK-UHFFFAOYSA-N 472.545 3.650 0 50 JHAA COCCCN1C(=O)N(Cc2ccccn2)C(=O)C12CCN(Cc1c(F)cccc1Cl)CC2 14744584 ZZZIACUPIZCEDA-UHFFFAOYSA-N 474.964 3.710 0 50 JHAA Cn1nc(C(=O)N2CCc3ccccc3C2)c2c1CC[C@H](NCc1nc3ccccc3s1)C2 14747151 YGRGQDJXXFMZLA-IBGZPJMESA-N 457.603 3.875 0 50 JHAA CC[C@@H](C)C(=O)Nc1c(C(=O)OC)n(C[C@@H]2CCCO2)c2ncc(NC3CCOCC3)cc12 14747528 QYYOBTSNJXDGGB-QAPCUYQASA-N 458.559 3.577 0 50 JHAA COC(=O)C1=C(C)N(Cc2ccccc2)C(=O)[C@]1(NC(=O)CCc1ccccc1)C(F)(F)F 16393976 LTWRCCMFRBKIEA-QHCPKHFHSA-N 460.452 3.526 0 50 JHAA O=C(c1nc2sccn2c1CN1CCN(c2ccccc2)C(=O)C1)N1CCCCCCC1 19741826 HCEYTZNYDIGTAF-UHFFFAOYSA-N 451.596 3.651 0 50 JHAA COc1ccc(/C=C(/NC(=O)c2ccc(Cl)cc2)C(=O)NCc2cccnc2)cc1OC 33429597 GZJJSXIDWOUPEO-UDWIEESQSA-N 451.910 3.840 0 50 JHAA Cc1nc(-c2ccccc2)sc1C(=O)N1CCN(c2cc(-n3cnc(C)c3C)ncn2)CC1 72446799 LCGRKEVEBPZZSC-UHFFFAOYSA-N 459.579 3.673 0 50 JHAA O=C(Cc1cn2ccsc2n1)NCC1(NC(=O)c2ccc3scnc3c2)CCCCC1 2325824016 MEYYDGKCQYTVII-UHFFFAOYSA-N 453.593 3.797 0 50 JHAA CSc1nnc2c(n1)O[C@H](c1ccc(I)o1)N(C(C)=O)c1ccccc1-2 1169088 HPZOPGYOONAXLP-MRXNPFEDSA-N 480.287 3.902 0 50 JHAA CCOc1ccc(-n2nc3ccc(NC(=S)NC(=O)c4cc(OC)cc(OC)c4)cc3n2)cc1 1183269 ARGQSSRQNDJNHV-UHFFFAOYSA-N 477.546 3.963 0 50 JHAA CCOC(=O)c1c(NC(=O)CSc2nnnn2-c2ccccc2)sc2c1CC[C@@H](C)C2 1895607 QAUHCLJWVLKCSJ-CYBMUJFWSA-N 457.581 3.756 0 50 JHAA Cc1oc(-c2ccccc2NS(=O)(=O)Cc2ccccc2)nc1CNC(=O)CCn1nccc1C 11788327 BKSODIOFWJXWPF-UHFFFAOYSA-N 493.589 3.803 0 50 JHAA O=C1NCCN1c1ccc(CC(=O)N2CCC[C@@H]3CN(C/C=C/c4ccccc4)CC[C@H]32)cc1 11973237 SWEKKUGCTVNRLK-DBAUHEMCSA-N 458.606 3.785 0 50 JHAA O=C(NCc1ccccc1)c1cn(C2CC2)cc(C(=O)N[C@@H](c2ccco2)C(F)(F)F)c1=O 12278684 CVWOHNSOIJSOIX-FQEVSTJZSA-N 459.424 3.740 0 50 JHAA Cc1nccn1CCC(=O)N1CCc2c(cc(-c3ccccc3F)c(=O)n2Cc2ccncc2)C1 14539550 ZQPYVYYIFJQTFH-UHFFFAOYSA-N 471.536 3.578 0 50 JHAA CCN1CCC[C@H]1CNC(=O)[C@H]1C[C@@H](C(=O)Nc2ccc3c(c2)CCC3)CN(Cc2ccccc2)C1 14542004 GLIRHGOFYYTMIN-REUBFRLUSA-N 488.676 3.853 0 50 JHAA CCOC(=O)C1CCN(C(=O)c2cc(NC(=O)C3CCC3)c3c(c2)nc(-c2ccncc2)n3C)CC1 14879937 FMKFVPIMBQFELI-UHFFFAOYSA-N 489.576 3.789 0 50 JHAA O=C(/C=C/c1ccc(Cl)cc1)N1CCC2(CC1)C[C@H]2C(=O)N1CCN(c2ccccn2)CC1 14956696 VYBLHQNIWHXLSO-OUZREKFBSA-N 464.997 3.726 0 50 JHAA O=C(CN1Cc2ccccc2O[C@@H](c2ccccc2)C1)N1CCN(c2ncnc3ccccc23)CC1 14965093 HIWOPBZNQDJPLN-HHHXNRCGSA-N 479.584 3.914 0 50 JHAA CCOC(=O)CN(C)[C@@H]1CCc2c(sc3ncn(CCc4cccc(Cl)c4)c(=O)c23)C1 15070903 FLNAYBUWHZJPAG-QGZVFWFLSA-N 459.999 3.706 0 50 JHAA COc1cccc(N(CC(=O)N2CCN(Cc3ccccc3)CC2)S(=O)(=O)c2ccc(C)cc2)c1 16319433 MMLMDHJUTJMUFC-UHFFFAOYSA-N 493.629 3.543 0 50 JHAA Cc1ccccc1NC(=O)CSc1nc2ccc(I)cc2c(=O)n1C 16474658 BERWUHXCHQOLKO-UHFFFAOYSA-N 465.316 3.577 0 50 JHAA COC(=O)c1ccc(N2C(=O)[C@@H]3[C@@H](ON(c4ccccc4C)[C@H]3c3ccc(F)cc3)C2=O)cc1 101268035 MGUWGZOJWYUPJC-RJGXRXQPSA-N 460.461 3.972 0 50 JHAA CC1CCC(NC(=O)C2CCN(C(=O)c3ncn4c3CO[C@@H](c3ccc(F)cc3)C4)CC2)CC1 169758559 FEQDRMLOVMLBCC-MUEFNIMKSA-N 468.573 3.841 0 50 JHAA C[C@@H]1CN(S(=O)(=O)c2cccc(C(=O)NCc3ccccc3CN3CCCC[C@H]3C)c2)C[C@@H](C)O1 248102721 ODSQAJJGJCYUEA-YPAWHYETSA-N 499.677 3.789 0 50 JHAA Cc1c(C)[n+]([O-])c([C@H](c2ccc3ncccc3c2)C2C(=O)OC(C)(C)OC2=O)n1Cc1ccccc1 263588059 OPACBXCFXFFJTM-HSZRJFAPSA-N 485.540 3.919 0 50 JHAA CCOc1ccc(-c2nc(Cn3nnc(C(=O)Nc4cccc(F)c4)c3N)c(C)o2)cc1OC 263615933 GCBQFPDJASLLEW-UHFFFAOYSA-N 466.473 3.671 0 50 JHAA COCc1c(C(=O)NCCCc2ccncc2)cnn1-c1nccc(-c2cc(C)sc2C)n1 299798137 VTQHFPHBNRHBII-UHFFFAOYSA-N 462.579 3.912 0 50 JHAA C[C@@]1(c2ccc3ccccc3c2)NC(=O)N(CC(=O)Nc2cccc(-c3cn4cccnc4n3)c2)C1=O 917747476 KJRCQYAVGVUDFS-NDEPHWFRSA-N 490.523 3.955 0 50 JHAA O=C1CCc2ccc(O)c(c2)Oc2cccc(c2)[C@@H]2CN(C(=O)CN3CCc4ccccc4C3)C[C@H]2N1 1875241303 AENWVNOEUAIQCE-IZZNHLLZSA-N 497.595 3.600 0 50 JHAA O=C(NCc1cc2c(nc1O)CCCC2)N(CCc1ccc(Cl)cc1)C[C@H](O)C(F)(F)F 1875329015 YQJINIORMDOTFO-IBGZPJMESA-N 471.907 3.997 0 50 JHAA C[C@@H](OC(=O)c1csc(-c2cnn(-c3ccccc3)n2)n1)C(=O)Nc1ccc(Cl)cn1 1875352106 UFRXJBFELYZMNX-GFCCVEGCSA-N 454.899 3.623 0 50 JHAA CCOC(=O)c1cc(N[C@H]2CCc3cc(Br)ccc3NC2=O)c2ccncc2n1 2325840098 OYAFTEUDWHPTFU-INIZCTEOSA-N 455.312 3.934 0 50 JHAA O=C(CSc1nnc(Cn2nnc(-c3ccccc3)n2)n1-c1ccccc1)Nc1ccc(F)cc1 1130729 IXRCZXGTPRWZAC-UHFFFAOYSA-N 486.536 3.839 0 50 JHAA COc1cc(C(=O)Nc2ccc(S(=O)(=O)Nc3cnc4ccccc4n3)cc2)cc(OC)c1OC 1200876 RSQFXSYQTSPIET-UHFFFAOYSA-N 494.529 3.709 0 50 JHAA NCCCC(=O)O[C@H]1N=C(c2ccccc2Cl)c2cc(Br)ccc2NC1=O 1819585 PZPOUOAITIGHNG-LJQANCHMSA-N 450.720 3.500 0 50 JHAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Cl)cc(Cl)c3O)c(=O)n2[C@H]1c1ccccc1 2489985 ZBYTYJRFDFKPIY-DDYRAIOVSA-N 489.380 3.811 0 50 JHAA CCCOc1ccc(-c2c(=O)n(OCc3ccccc3C(=O)OC)c3ccccc3[n+]2[O-])cc1 2844537 LHDXIGRLWRGAJA-UHFFFAOYSA-N 460.486 3.506 0 50 JHAA COC(=O)c1ccc(NC(=S)N[C@@H](NC(=O)c2cccc(OC)c2)C(Cl)(Cl)Cl)cc1 3051665 ZFSAABZRQHKJFE-QGZVFWFLSA-N 490.796 3.895 0 50 JHAA COc1ccc(-c2nc3scc(CCNS(=O)(=O)c4c(C)cc(C)cc4C)n3n2)cc1OC 8601472 ZDJBNOJHQRUNOB-UHFFFAOYSA-N 486.619 3.921 0 50 JHAA COc1ccccc1NC(=O)CN(c1ccc(OC)c(OC)c1)S(=O)(=O)c1ccccc1 9225799 BKFZOCLNZIDVKG-UHFFFAOYSA-N 456.520 3.546 0 50 JHAA O=C(NCCc1nc2cc(Cl)ccc2[nH]1)c1cn(C2CC2)cc(C(=O)NC2CCCCC2)c1=O 12150988 BXSUJOQMDCLHCS-UHFFFAOYSA-N 481.984 3.748 0 50 JHAA Cc1ncc(Cc2ccccc2)c([C@H]2CCCN(C(=O)[C@H](c3cccnc3)N3CCOCC3)C2)n1 14971367 KNJKWCIZLVIRNA-IGKIAQTJSA-N 471.605 3.550 0 50 JHAA COc1ccc(S(=O)(=O)N(CC(=O)N2CCN(c3ccccc3)CC2)Cc2ccccc2)cc1C 16384155 DJZGYGUHEOYGRX-UHFFFAOYSA-N 493.629 3.543 0 50 JHAA COCc1ccc(C(=O)NCc2nnc3n2CCN(Cc2ccc(-c4ccccc4C)cc2)CC3)o1 20996131 QGGIETQWXBIGIE-UHFFFAOYSA-N 485.588 3.981 0 50 JHAA COc1ccc([C@H]2Cn3cnc(C(=O)N4CCC(C(=O)N[C@@H](C)c5ccccc5)CC4)c3CO2)cc1 169765345 CFUQFNAPOQLCSI-UQBPGWFLSA-N 488.588 3.893 0 50 JHAA Cc1ccc2nc3c(cc2c1)C[C@]1(C(=O)NC(=O)N(Cc2ccccc2)C1=O)[C@@H]1C[C@@H](C)CCN31 227077868 IKPNHQIOFCEZNE-ULNHTAIJSA-N 468.557 3.969 0 50 JHAA Cc1ccc(C)c(C(=O)COC(=O)[C@H](Cc2ccccc2)N2C(=O)[C@H]3[C@H]4C=C[C@@H]([C@H]5C[C@H]54)[C@H]3C2=O)c1 239321985 IZPBNGAWAXXAGX-KZHQVXJMSA-N 483.564 3.694 0 50 JHAA C[C@@]12CC[C@@H]3C[C@]1(C(=O)OCc1ccccc1)N(S(=O)(=O)c1ccc4c(c1)OCCO4)C[C@]32C 253390749 KUJZRVOXUMNWFV-NEBIIKFJSA-N 483.586 3.771 0 50 JHAA Cc1c(C(=O)N2CCCNC(=O)CC[C@H](c3ccccc3)CCNC(=O)C2)[nH]c2c(F)cccc12 1875240094 HYJYEXWDYCAXNS-FQEVSTJZSA-N 478.568 3.648 0 50 JHAA O=C(N[C@@H](C(=O)O)c1cccc(-c2ccncc2)c1)[C@@H]1Cc2cc(Br)cnc2C1 1875351535 ZTLVMMOZVIIZCH-YLJYHZDGSA-N 452.308 3.563 0 50 JHAA NC(=O)[C@H](OC(=O)c1cc(=O)c(OCc2ccc(F)cc2)co1)c1cccc(Br)c1 2325851337 WRZSVBBTQUNCGQ-LJQANCHMSA-N 476.254 3.504 0 50 JHAA CCn1c(CNC(=O)c2cccs2)nnc1SCC(=O)Nc1ccc(Br)cc1F 633900 CLEBXRABVIRSCP-UHFFFAOYSA-N 498.403 3.922 0 50 JHAA Cc1ccc(S(=O)(=O)N(CC(=O)NC[C@@H]2CCCO2)c2ccc(Cl)c(Cl)c2)cc1 1050607 JKDOALMAFRZAEP-INIZCTEOSA-N 457.379 3.792 0 50 JHAA CC(C)NC(=O)c1ccccc1NC(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccccc1 1133643 HOOMMKGWJJHEBA-UHFFFAOYSA-N 469.538 3.798 0 50 JHAA COCCCNC(=O)c1c(NC(=O)[C@@H](C(C)C)N2C(=O)c3ccccc3C2=O)sc2c1CCCC2 2680359 UKYNKHZLOMBZHZ-OAQYLSRUSA-N 497.617 3.653 0 50 JHAA CCCCNC(=O)CSc1nc2ccc(I)cc2c(=O)n1-c1ccccc1 2812129 QXYAJDQFPUJECL-UHFFFAOYSA-N 493.370 3.999 0 50 JHAA COc1ccc(-n2c(S)nc3cc(C(=O)Nc4ccccc4OC)ccc3c2=O)c(OC)c1 3631357 SRJXJUOIEIEXLU-UHFFFAOYSA-N 463.515 3.953 0 50 JHAA COC(=O)C1=C(C)N=c2s/c(=C\c3ccc(Cl)cc3)c(=O)n2[C@H]1/C=C/c1ccccc1 4031093 XXZUQAHVZWAWDQ-ACYLSWRISA-N 450.947 3.727 0 50 JHAA COc1c(F)c(F)c(C(=O)Nc2ccccc2N2CCN(C(=O)C(C)C)CC2)c(F)c1F 4058218 LZQLPKUYCMPETJ-UHFFFAOYSA-N 453.436 3.809 0 50 JHAA CC1=C(C(=O)OC(C)C)[C@H](c2ccc(Cl)cc2)n2c(s/c(=C/c3ccsc3)c2=O)=N1 8399126 DHLOIFMVFGWCJE-DMVFFGLYSA-N 458.992 3.902 0 50 JHAA CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc(Br)c3)c(=O)n2[C@H]1c1cccs1 8915395 VPQYNHMDHYLTHT-FYXHJSOBSA-N 489.416 3.622 0 50 JHAA COc1ccc(CCCc2nnc(SCC(=O)N3CCN(c4ccccc4)CC3)n2C)cc1C 9261081 HYZSAKQQXZWODV-UHFFFAOYSA-N 479.650 3.748 0 50 JHAA CCCC[C@H](CC)CNC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)c1ccc2c(c1)CCC(=O)N2 9611453 UHVYKTNURGVIEN-YADARESESA-N 485.650 3.794 0 50 JHAA CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(C)cc3)c(=O)n2[C@@H]1c1ccccc1Cl 9678936 GEVYHWGLIQYWNK-UBXANZILSA-N 452.963 3.760 0 50 JHAA CC1(C)C[C@@H](N2C(=O)c3cccc(N4CCC(C(=O)NCc5ccsc5)CC4)c3C2=O)CCO1 12246883 ZUWBRBFXHCQZLV-IBGZPJMESA-N 481.618 3.835 0 50 JHAA COCCCN1C(=O)N(Cc2ccc(OC)cc2)C(=O)C12CCN(Cc1c(F)cccc1F)CC2 14540956 PEVHENXSKLVRQG-UHFFFAOYSA-N 487.547 3.809 0 50 JHAA CN(Cc1cscn1)C(=O)c1nn(CC2CC2)c2c1CN(C(=O)c1cc3ccccc3[nH]1)CC2 14541227 ZSOMTCUENJLUMB-UHFFFAOYSA-N 474.590 3.702 0 50 JHAA COc1ccc(OC)c(-c2ccnc(-n3ncc(C(=O)N[C@@H]4CCOC(C)(C)C4)c3C3CC3)n2)c1 14957244 DQFXCRGKBGIDDC-QGZVFWFLSA-N 477.565 3.911 0 50 JHAA COc1ccc2c(c1)-c1nc(-n3ncc(C(=O)N[C@@H]4CCN(Cc5ccccc5)C4)c3C)ncc1CC2 14961094 IDNBSTLWNUGPSN-HSZRJFAPSA-N 494.599 3.749 0 50 JHAA Cc1ccc(CN(CC(=O)N2CCN(c3ccccc3F)CC2)S(=O)(=O)c2ccccc2)cc1 15224590 LDLKEPPQPPWBRE-UHFFFAOYSA-N 481.593 3.674 0 50 JHAA COc1cc(=O)n2c(c1C(=O)N(C)[C@@H](C)c1ccco1)CCN(Cc1ccc(C)c(C)c1)CC2 19740370 AAAZJUSBAJVANU-FQEVSTJZSA-N 463.578 3.958 0 50 JHAA CCOc1ccccc1CN1CCc2c(C(=O)OC)c(OCc3ccc(F)cc3)cc(=O)n2CC1 20600896 RQDGNXVLXQLERR-UHFFFAOYSA-N 480.536 3.810 0 50 JHAA CC(C)N1C[C@H](NC/C(Cl)=C/c2ccccc2)C[C@H]1C(=O)NCCc1ccc2c(c1)OCO2 20996753 OXLVHKATHGWHFA-FZIBXHKYSA-N 470.013 3.795 0 50 JHAA Cc1csc([C@@H](C)NC(=O)[C@H](NS(=O)(=O)c2c(Cl)cccc2Cl)C(C)C)n1 1875253909 RWMPDAOXDIEICD-BXUZGUMPSA-N 450.413 3.939 0 50 JHAA CN1CCC[C@@H]1C(=O)N1CCN(C(=O)c2cn(Cc3ccccc3)nc2-c2ccc(Cl)cc2)CC1 1875324851 DEPGILZEUCQDNZ-XMMPIXPASA-N 492.023 3.630 0 50 JHAA O=C1COc2ccccc2CN1CCN1C(=O)CCN(CC2(c3ccccc3)CCCC2)C1=O 1875329456 WXVGMNPAVWTWIA-UHFFFAOYSA-N 461.562 3.574 0 50 JHAA COC(=O)c1ccccc1NC(=S)N[C@H](NC(=O)c1ccccc1)C(Cl)(Cl)Cl 1050785 PDDHLTMLYXUJKE-INIZCTEOSA-N 460.770 3.886 0 50 JHAA COC(=O)c1ccccc1NC(=O)c1ccc(N(C)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1 1073130 ONVPCTRGLXFNBB-UHFFFAOYSA-N 484.530 3.568 0 50 JHAA COc1ccc(N(CC(=O)NCCC2=CCCCC2)S(=O)(=O)c2ccccc2)c(OC)c1 2818234 QCDQKKLXBNKVFK-UHFFFAOYSA-N 458.580 3.906 0 50 JHAA NS(=O)(=O)c1ccc(CCNC(=O)c2cc(-c3ccncc3)nc3ccc(Cl)cc23)cc1 6058735 AQACJRPQIWKUFR-UHFFFAOYSA-N 466.950 3.570 0 50 JHAA COc1ccc(NC(=O)CSc2nnc(COc3ccccc3F)n2C[C@H]2CCCO2)cc1 6296267 SBILUMJNPNYKSR-GOSISDBHSA-N 472.542 3.915 0 50 JHAA CC1=C(c2ccc(Cl)cc2)S(=O)(=O)N=C1N1CCC(C(=O)NCc2ccccc2F)CC1 8603377 CGRUGOCYSJASBR-UHFFFAOYSA-N 475.973 3.980 0 50 JHAA CC1=C(C(=O)OCCOc2ccccc2)[C@@H](c2cc3c(cc2Br)OCO3)CC(=O)N1 9559852 NQFMBRSVEYDXGF-MRXNPFEDSA-N 474.307 3.678 0 50 JHAA CC(=O)Nc1ccc(CN2CCC3(CC2)C[C@@H]3C(=O)NCCc2nc3ccccc3n2C)s1 11974183 DHCMSFZFYYMPRV-LJQANCHMSA-N 465.623 3.554 0 50 JHAA CSCC[C@H](NC(C)=O)C(=O)NC[C@H]1Cc2cc(-c3cccc(OC(F)(F)F)c3)ccc2O1 12051131 IHVCDLCADSVIPM-UXHICEINSA-N 482.524 3.930 0 50 JHAA O=C(Nc1nc2c(s1)C(=O)C[C@H](C(=O)NCc1cccc(OC(F)(F)F)c1)C2)c1ccco1 12245671 KAOSFUIIMMJBGZ-GFCCVEGCSA-N 479.436 3.949 0 50 JHAA COc1ccc(CN2CC(=O)N(CCc3ccccc3)C[C@@H](OCc3ccncc3)C2)cc1OC 14533546 DLVRDAUSRNMJLO-VWLOTQADSA-N 475.589 3.571 0 50 JHAA O=C(Cc1ccccc1)N[C@@H]1c2ccccc2C2(CCN(Cc3cccc4nccnc34)CC2)[C@H]1O 14960810 PIVDTPHBPGSVKM-WDYNHAJCSA-N 478.596 3.938 0 50 JHAA COC(=O)c1cc(CNC(=O)C2(c3ccc(OC)cc3)CCCC2)cc(NC(=O)c2cnccn2)c1 14981860 FXZDAEWWILHZSR-UHFFFAOYSA-N 488.544 3.652 0 50 JHAA Cc1ncc2c(c1CNC(=O)Cc1ccsc1)CCN(C(=O)CCc1ccc3c(c1)OCO3)C2 14994734 NOIQEGFFQNIQFP-UHFFFAOYSA-N 477.586 3.557 0 50 JHAA Cc1c(C(=O)N(C)C[C@H](O)c2ccccc2)cnn1-c1ncc2c(n1)-c1ccccc1CCC2 14997285 ZYLZCODXGXTBMW-DEOSSOPVSA-N 453.546 3.932 0 50 JHAA CC(C)n1cc(C(=O)NCc2cccc(-n3cccn3)c2)c(=O)c(C(=O)NCC2CCCCC2)c1 15004971 WLXCUTOPCWKBKE-UHFFFAOYSA-N 475.593 3.855 0 50 JHAA O=C1[C@@H]2[C@H]3O[C@H]([C@@H]4[C@@H]3[C@@]3(Cl)C[C@@]4(Cl)C(Cl)=C3Cl)[C@@H]2C(=O)N1OCc1ccccc1 100867708 TWXVBDCWJPOARZ-WMLZCOJRSA-N 475.155 3.795 0 50 JHAA CCn1cc([C@@H]2[C@H](C(=O)Nc3ccccc3C)C(=O)C[C@](C)(O)[C@H]2C(=O)Nc2ccccc2C)cn1 239174651 QJDUAGKOJBWBGG-NXNJFABFSA-N 488.588 3.837 0 50 JHAA CC(C)C[C@H](NC(=O)[C@@H](CC(C)C)NC(=O)N1c2ccccc2N=C(O)[C@H]1C(C)C)C(=O)O 253487880 SKMDVYIUSMYINZ-WSTZPKSXSA-N 460.575 3.859 0 50 JHAA COc1ccc2c(c1)-c1nc(-n3ncc(C(=O)N4CCN(Cc5ccccc5)CC4)c3C)ncc1CC2 299786341 SSFCUMWZYRHXQF-UHFFFAOYSA-N 494.599 3.703 0 50 JHAA Cc1ccc(C(=O)Nc2ccccc2SCC(N)=O)cc1S(=O)(=O)Nc1ccc(F)cc1 676254047 GKKUIXKWKMHCJG-UHFFFAOYSA-N 473.551 3.765 0 50 JHAA O=C(c1cccc(-n2cnnc2)n1)N1CCCCN2CCCC[C@@H]2CCc2cccc(c2)OCC1 1857697196 JWYLYZYBCWKOGE-HSZRJFAPSA-N 474.609 3.764 0 50 JHAA CNS(=O)(=O)c1ccc([C@@H](C)Nc2ncnc3c2cnn3-c2cccc(Br)c2)cc1 1875316791 GVUQUYHKLOISSF-CYBMUJFWSA-N 487.383 3.659 0 50 JHAA Cc1c(CC(=O)N[C@@H]2CC[C@H](NC(=O)C3(n4ccnn4)CC3)c3ccccc32)oc2ccccc12 2325877722 YPKOOCMWPWUSJG-YADHBBJMSA-N 469.545 3.873 0 50 JHAA C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)OCc1ccccc1 5023244 SDIOGIKUWJQQCP-RDPSFJRHSA-N 460.530 3.772 0 50 JHAA Cc1ccc(S(=O)(=O)N(C)c2c(C)ccc(S(=O)(=O)NCc3ccccc3)c2C)cc1 8754202 OPUCJVUXWQCXLI-UHFFFAOYSA-N 458.605 3.915 0 50 JHAA O=C(NCc1cccnc1)c1ccc(N2CCC(NCc3ccc(-n4cccn4)cc3)CC2)cc1 11786146 XMBWMEBHGSGBCA-UHFFFAOYSA-N 466.589 3.956 0 50 JHAA CN(C(=O)c1ccn(C)n1)[C@H](Cc1ccccc1)C1CCN(C(=O)Cc2ccccc2F)CC1 11882364 ZUUKIPPTQKOWAR-RUZDIDTESA-N 462.569 3.724 0 50 JHAA COCCN1C(=O)C[C@](CC(=O)N2CCC[C@H](c3ccccc3)CC2)(c2cccc(OC)c2)C1=O 12131131 GEVNXBGAOBLFSF-RBISFHTESA-N 478.589 3.525 0 50 JHAA O=C(CNC(=O)N1CCc2c([nH]c3ccccc23)C1)N1CCN(c2cccc(C(F)(F)F)c2)CC1 12324303 ZRASNCIIVZGMRI-UHFFFAOYSA-N 485.510 3.603 0 50 JHAA O=C(CCCc1cccs1)N1CC(=O)N(Cc2ccccc2)C[C@H](OCc2ccccn2)C1 14533396 HZQWNFTZPTWQRV-QHCPKHFHSA-N 463.603 3.922 0 50 JHAA CC(C)NS(=O)(=O)c1cc(N[C@@H](C)C2CCC2)cc(C(=O)NC2Cc3ccccc3C2)c1 14733400 RFALPSHNADDRMB-KRWDZBQOSA-N 455.624 3.871 0 50 JHAA CCOC(=O)N1CCN(C(=O)[C@H]2CC23CCN([C@@H](C)CCc2c[nH]c4ccccc24)CC3)CC1 14991847 PPZGSQSOZAFRRP-NZQKXSOJSA-N 466.626 3.892 0 50 JHAA CCOC(=O)C1CCN(C2CCN([C@@H]3CCC(=O)N(Cc4cccc(Cl)c4)CC3)CC2)CC1 14997356 CNXLOMLAGSCTAA-HSZRJFAPSA-N 476.061 3.961 0 50 JHAA COc1cccc(OC[C@H]2CCCN(C(=O)CC[C@@]3(Cc4ccccc4)CCC(=O)N3)C2)c1 15000045 PKSICHFLBAZVAW-WXVAWEFUSA-N 450.579 3.984 0 50 JHAA O=C1CC[C@@H](N2CCN(Cc3ccc4c(c3)OCO4)CC2)CCN1Cc1ccccc1Cl 19839928 ZJJMXSNHFRFNEM-OAQYLSRUSA-N 455.986 3.768 0 50 JHAA COc1ccc2c3c([nH]c2c1)[C@H](CC(C)C)N1C(=O)[C@H](CCC(=O)OC(C)(C)C)NC(=O)[C@@H]1C3 35636075 NXNRAECHCJZNRF-JBACZVJFSA-N 469.582 3.637 0 50 JHAA in-vitro CCOc1ccccc1CNC(=O)C1CCN(C(=O)c2ncn3c2CO[C@@H](c2ccccc2)C3)CC1 169758691 KGBYKKODXKSECA-RUZDIDTESA-N 488.588 3.722 0 50 JHAA CCOC(=O)C1=C(CN2CCn3cccc3[C@H]2c2ccccc2)NC(=O)N[C@H]1c1ccccc1 253388685 XRDLBAWOJCYCPZ-LOSJGSFVSA-N 456.546 3.764 0 50 JHAA COc1ccc([C@H](CC(=O)NC[C@H](c2ccco2)N(C)C)c2cc3c(cc2O)OCO3)cc1 824654087 HKJGCYQOWUUCPQ-AZUAARDMSA-N 452.507 3.664 0 50 JHAA biogenic C[C@H](c1nc(-c2cccc(C(F)(F)F)c2)no1)N1CCN(C(=O)c2ccnc(-n3ccnc3)c2)CC1 918603288 NJRQJORVXKGWAV-MRXNPFEDSA-N 497.481 3.855 0 50 JHAA O=C(COc1ccc(Cl)cc1)NC1CC(n2cc(COc3cccc(C(F)(F)F)n3)nn2)C1 1875320325 PEVIKEYRBZJQKH-UHFFFAOYSA-N 481.862 3.823 0 50 JHAA O=C(O)Cc1cccc(-c2cn(CCCCCCCC(=O)NC[C@H]3CCC[C@H](O)C3)nn2)c1 1875356297 SUPMARBSUMGTKE-UNMCSNQZSA-N 456.587 3.580 0 50 JHAA O=C(Nc1cccc(NC(=O)c2cnc3nc(O)nc(O)c3c2)c1)c1ccc(Br)cc1 1875358758 JCDIRFGKMGWRDR-UHFFFAOYSA-N 480.278 3.703 0 50 JHAA Cc1nc(-c2ccc(Cl)cc2)sc1CCNC(=O)C(=O)Nc1ccc2c(c1)OCCO2 8609377 OYWAZEBBJCUTQU-UHFFFAOYSA-N 457.939 3.841 0 50 JHAA COc1ccc(OC)c(N(CC(=O)NCCSc2ccccc2)S(=O)(=O)c2ccccc2)c1 9136140 CDWFQMJSIQWBQG-UHFFFAOYSA-N 486.615 3.808 0 50 JHAA COc1ccc([C@]2(CC(=O)N(C)Cc3ccc(OC)c(OC)c3)CC(=O)N(C3CCCC3)C2=O)cc1 11838473 OHAJPUVPSOWELQ-NDEPHWFRSA-N 494.588 3.700 0 50 JHAA COc1ccc(F)c(C[C@@]2(CCC(=O)N3CCC([C@H](O)c4ccccc4)CC3)CCC(=O)N2)c1 11971818 CVFWMDAUTLWNPU-SXOMAYOGSA-N 468.569 3.778 0 50 JHAA COc1ccccc1-c1ccnc(-n2ncc(C(=O)NC[C@@H]3CCCN4CCCC[C@H]34)c2C)n1 12048549 KDALRKGAKKCYLH-WMZHIEFXSA-N 460.582 3.641 0 50 JHAA CCc1ccc(CN(C)C(=O)C2CCN(c3nc(C)c4ccc(S(C)(=O)=O)cc4n3)CC2)cc1 12154282 OZJHDXFPNHQELP-UHFFFAOYSA-N 480.634 3.779 0 50 JHAA COc1cccc(CN2C(=O)N[C@](C)(C3CCN(CCCc4ccccc4)CC3)C2=O)c1OC 12194963 QUFUPLBBMVXUOS-HHHXNRCGSA-N 465.594 3.859 0 50 JHAA CC(C)n1cc(C(=O)N[C@@H](C)c2ccco2)c(=O)c(C(=O)N(C)Cc2ccc(-n3cccn3)cc2)c1 12281455 USOSFGBEDSUPAK-IBGZPJMESA-N 487.560 3.971 0 50 JHAA COc1ccc(C[C@@]2(CCc3ccccn3)C(=O)NC(=O)N(c3ccccc3C)C2=O)cc1OC 13153347 BUBWVRCWWRGNQX-MHZLTWQESA-N 473.529 3.852 0 50 JHAA CSc1ccc(CC(=O)N2CCc3c(c(C(=O)N(C)Cc4cscn4)nn3CC3CC3)C2)cc1 14540468 KQEKWJSEKLRQRQ-UHFFFAOYSA-N 495.674 3.871 0 50 JHAA CCN1C(=O)N(C2Cc3ccccc3C2)C(=O)C12CCN(C/C=C/c1ccccc1OC)CC2 14747821 ZHHVDYLBUFATQF-XYOKQWHBSA-N 459.590 3.995 0 50 JHAA COc1cccc(C[C@@H](C2CCN(C(=O)[C@@H]3CCCCN3C)CC2)N(C)C(=O)c2ccco2)c1 15002877 ZNKMHQPCPJEGBC-ZEQRLZLVSA-N 467.610 3.694 0 50 JHAA COCCNC(=O)c1ccc(OC)cc1OC1CCN(Cc2ccc(Cl)c(F)c2)CC1 15067886 WEYJBHBQEDCOFZ-UHFFFAOYSA-N 450.938 3.907 0 50 JHAA COC(=O)c1ccccc1NC(=O)C1=C(C)NC(=S)N[C@H]1c1cccc(Br)c1 16382706 DLOTYIPZVJYVPV-KRWDZBQOSA-N 460.353 3.667 0 50 JHAA O=C1[C@@H]2[C@H](C(=O)N1c1ccccc1)[C@H]1C[C@@H]2[C@H]2[C@H]1Sc1[nH]c(=O)sc1[C@H]2c1ccc(O)cc1 238924279 ROBUBRPOHAZESY-LXKXAPTBSA-N 476.579 3.820 0 50 JHAA Cc1ccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@@H]5CC[C@H](C)C[C@H]5C4=O)cc3)CC2=O)cc1 239259365 ZCCFFTOJSXUOFS-OUVAMTEUSA-N 460.530 3.879 0 50 JHAA COc1ccc([C@@H]2CC(c3ccc(NS(C)(=O)=O)cc3)=NN2C(=O)c2ccco2)c(OC)c1 253431427 HBMQNCNRMZMPPS-FQEVSTJZSA-N 469.519 3.660 0 50 JHAA COc1cc([C@@H](CC(=O)Nc2cccc(F)c2)c2c(O)cc(C)oc2=O)c(OC)c2c1OCO2 253470797 FFJRZSAVPCNDHJ-OAHLLOKOSA-N 471.437 3.700 0 50 JHAA Cc1cc(NS(=O)(=O)c2ccc(NC(=O)NC(C)(C(F)(F)F)C(F)(F)F)cc2)no1 1050664 TWDLVCXZJMHDQS-UHFFFAOYSA-N 460.356 3.789 0 50 JHAA CCc1ccc(N(CC(=O)Nc2ccccc2C(=O)NC2CCCCC2)S(C)(=O)=O)cc1 1137105 OBFUXTVAGHLPSV-UHFFFAOYSA-N 457.596 3.716 0 50 JHAA O=C(Nc1ccccc1C(=O)O)c1ccc(Br)c(S(=O)(=O)NCc2ccccc2)c1 1196877 NQTAWFMFUDIBBQ-UHFFFAOYSA-N 489.347 3.878 0 50 JHAA COc1cc(Br)c([C@@H]2CC(=O)Nc3cc(OC)c(OC)c(OC)c32)cc1OC 8594251 RYKZCUHCGNAYTE-NSHDSACASA-N 452.301 3.966 0 50 JHAA Cc1cnc(SC[C@H]2CCCO2)nc1[C@H]1CCCN(C(=O)c2ccc3c(c2)OCCO3)C1 12028692 ODZMOLXWLUVSSW-RBUKOAKNSA-N 455.580 3.847 0 50 JHAA CCOC(=O)c1ccc(CNC(=O)c2cnn(-c3nccc(-c4ccccc4OC)n3)c2C2CC2)o1 12190633 MDWVQGDVNLQBAG-UHFFFAOYSA-N 487.516 3.915 0 50 JHAA CN(Cc1cscn1)C(=O)c1nn(CC2CC2)c2c1CN(C(=O)c1ccccc1Cl)CC2 14742443 MLGDPTISNJMDIJ-UHFFFAOYSA-N 469.998 3.874 0 50 JHAA Cc1cc(Cl)ccc1O[C@H](C)C(=O)N1CCC2(CC1)C[C@H]2C(=O)N1CCN(c2ccccn2)CC1 14953749 JKFMBDVYVZSUHI-IRLDBZIGSA-N 497.039 3.788 0 50 JHAA O=C(c1ccccc1F)N1CCC([C@]2(c3ccccn3)NC(=O)N(CCc3cccs3)C2=O)CC1 15006684 BTHCLCCTIMNHIP-AREMUKBSSA-N 492.576 3.824 0 50 JHAA COC(=O)c1c(OCc2ccccc2)cc(=O)n2c1CCN(Cc1cccc(Cl)c1)CC2 19740214 NEPYYMOMQZLBIP-UHFFFAOYSA-N 452.938 3.926 0 50 JHAA CC(=O)c1ccc(N2CCN(Cc3nc(N4CCOCC4)c4ccc(Cl)cc4n3)CC2)cc1 20775479 GHPGXNCEUSNPDG-UHFFFAOYSA-N 465.985 3.645 0 50 JHAA COc1cc(Cl)c(C)cc1N1C(=O)[C@@H]2[C@@H]3CCCN3[C@]3(C(=O)Nc4ccc(Cl)cc43)[C@@H]2C1=O 230201262 RGZIZTOBDNFVLF-XXPWESIGSA-N 486.355 3.742 0 50 JHAA Cc1ccc(C(=O)COC(=O)[C@H](Cc2ccccc2)N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@@H]45)[C@H]3C2=O)cc1C 239321999 JALYVXUMHFSSJN-IFPWGGSHSA-N 483.564 3.694 0 50 JHAA COCCO[C@H]1[C@H](NC(=O)C(C)C)c2ccccc2C12CCN(C(=O)c1cc(C)oc1C)CC2 299756830 GHNKEGUMSHDZKF-RPWUZVMVSA-N 468.594 3.929 0 50 JHAA CCn1c(C)nc2cc(NS(=O)(=O)c3ccccc3)cc(C(=O)NCCCc3ccncc3)c21 299765209 KKKWHCKNUCZNNZ-UHFFFAOYSA-N 477.590 3.923 0 50 JHAA COc1cccc(Cl)c1[C@@H]1C[C@H]1C(=O)N[C@H](C)C[C@H](C)NC(=O)c1cnn2cccc(OC)c12 2325829291 FIEVDPHLYCQAHB-YYIAUSFCSA-N 484.984 3.822 0 50 JHAA COC(=O)[C@H](C)N1C(=O)S/C(=C/c2ccccc2OCC(=O)Nc2ccc(C)cc2)C1=O 1130653 JDUCRIXHLAQKAO-UZUMKDMXSA-N 454.504 3.610 0 50 JHAA O=C(CN(CCc1ccccc1)S(=O)(=O)c1cc(Cl)ccc1Cl)NCc1ccncc1 1161807 GBPOJBTVFSXCDP-UHFFFAOYSA-N 478.401 3.938 0 50 JHAA CC(=O)OCC12c3ccccc3C(COC(C)=O)(c3ccccc31)[C@@H]1C(=O)N(c3ccccc3)C(=O)[C@H]12 1185003 MONKWDMHSXRTON-DQXSBBCTSA-N 495.531 3.518 0 50 JHAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(Cl)cc3)c(=O)n2[C@H]1c1ccccc1F 2229958 HBZSXWIASHIIHG-SQWSFHKJSA-N 456.926 3.591 0 50 JHAA COc1ccc(C)cc1S(=O)(=O)N(CC(=O)Nc1ccc2c(c1)OCCO2)Cc1ccccc1 2864451 BZEDZDVGZYOXOA-UHFFFAOYSA-N 482.558 3.604 0 50 JHAA Cc1cc(C)n(CCN2C(=O)c3cccc(N4CCN(C[C@H](C)c5ccccc5)CC4)c3C2=O)n1 12054871 KRCWFCVCFOCAHK-FQEVSTJZSA-N 471.605 3.722 0 50 JHAA CCN(CC)C(=O)[C@@H]1CCCN([C@H]2CCC(=O)N(Cc3cc4c(cc3Cl)OCO4)CC2)C1 12134258 VQGJWSVKQKWFJU-MJGOQNOKSA-N 464.006 3.530 0 50 JHAA COc1ccccc1CCNC(=O)[C@@H]1CC12CCN(Cc1cnn(-c3ccccc3OC)c1)CC2 12156787 DISPJCUTWISQNI-QHCPKHFHSA-N 474.605 3.851 0 50 JHAA O=C(NC[C@H]1CCCO1)c1cc2cc(C3(O)CCN(C/C=C/c4ccco4)CC3)ccc2o1 12338066 CBYOUHOZYQFMAU-IAMMWUAXSA-N 450.535 3.931 0 50 JHAA COC(=O)c1c(NC(=O)c2ccc(OC)cc2)c2cc(NCc3ccc(O)cc3)cnc2n1C 14535819 RQGAPWOGGCAJLB-UHFFFAOYSA-N 460.490 3.939 0 50 JHAA COc1ccccc1-n1cc(CNC(=O)CC[C@@]2(Cc3ccc(Cl)cc3)CCC(=O)N2)cn1 14881890 WYVCZEJBZOWYPY-VWLOTQADSA-N 466.969 3.822 0 50 JHAA CC(=O)Nc1ccc(CN2CCC([C@@]3(C)NC(=O)N(Cc4ccc(F)cc4)C3=O)CC2)s1 14991152 XALGUILMMFUUAX-HSZRJFAPSA-N 458.559 3.568 0 50 JHAA Cc1c(C(=O)NC[C@@H]2COc3ccccc3O2)sc2ncnc(N(C)CCc3ccccn3)c12 15005904 FLEZUEBZTXHCQT-GOSISDBHSA-N 475.574 3.643 0 50 JHAA O=C(Cn1c(=O)sc2ccccc21)Oc1ccccc1OC(=O)Cn1c(=O)sc2ccccc21 19880457 PGIRIAVQMVXDHZ-UHFFFAOYSA-N 492.534 3.651 0 50 JHAA Cc1cc(C(=O)N2CCCC2)c2c(=O)n(Cc3cccc(Cl)c3)c(=O)n(-c3ccccc3)c2n1 20345157 AUVPXKYPLOEKQJ-UHFFFAOYSA-N 474.948 3.794 0 50 JHAA COC(=O)[C@]1(c2ccccc2)N[C@H](c2ccccc2)[C@@H]2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@@H]21 221549562 IPJAFOHYWFOVAD-PIXQIBFHSA-N 460.917 3.859 0 50 JHAA COc1ccc(-c2nc(Cn3ccn4nc(-c5ccc(C)cc5)c(CO)c4c3=O)c(C)o2)cc1 263619441 YQQZEGFHIDVNSE-UHFFFAOYSA-N 456.502 3.984 0 50 JHAA CC(C)c1sc(Br)nc1C(=O)Nc1ccc2c(c1)C(=O)N1CCC[C@@H]1C(=O)N2 334161820 JHORPVNNKJXCMV-CYBMUJFWSA-N 463.357 3.838 0 50 JHAA CCOC(=O)[C@H](C)NC(=O)c1ccc(NC(=O)N2CC[C@](F)(c3cccc(OC)c3)C2)cc1F 1875311445 ZJXJHCFJUBMRRQ-IZHWHUGBSA-N 475.492 3.618 0 50 JHAA CC(C)C[C@](C)(O)C(=O)N[C@@H]1c2ccccc2C[C@H]1NC(=O)Cc1ccccc1Br 2325877534 SYGKKGVQBZMQEQ-BKULYWANSA-N 473.411 3.687 0 50 JHAA COc1ccc(NC(=O)CN(c2ccccc2F)S(=O)(=O)c2ccc(C)cc2)cc1OC 857958 OWBCVVLILOCNEP-UHFFFAOYSA-N 458.511 3.985 0 50 JHAA Cc1ccccc1OCc1nnc(SCC(=O)N2CCN(c3cccc(Cl)c3)CC2)n1C 1131165 PMXXFAJMJVCIEB-UHFFFAOYSA-N 472.014 3.797 0 50 JHAA O=C(COc1ccc(F)cc1)Nc1ccc(C(=O)OCc2cc(=O)n3nc(C4CC4)sc3n2)cc1 8607113 ZKXKXDGQKCRDAN-UHFFFAOYSA-N 494.504 3.542 0 50 JHAA CN(C)C(=O)c1cn(CC2CCCCC2)cc(C(=O)N[C@@H](c2ccco2)C(F)(F)F)c1=O 11882224 WCTBCFJMPMYSOJ-IBGZPJMESA-N 453.461 3.757 0 50 JHAA O=C1C[C@@](CC(=O)N2CCC[C@H]2c2nccs2)(c2cccc(F)c2)C(=O)N1Cc1cccnc1 11912759 VGRJUFDXNMTVEW-CPJSRVTESA-N 478.549 3.628 0 50 JHAA COc1ccc2cc(CN(C[C@@H]3CCCO3)C(=O)c3ccccc3OC)c(N3CCOCC3)nc2c1 12281199 RTRRAYFYWSAGEZ-QHCPKHFHSA-N 491.588 3.910 0 50 JHAA COCCCNC(=O)[C@@H]1C[C@H](COc2cccc(C(F)(F)F)c2)CN(Cc2ccncc2)C1 14754593 SFADNZMWABJLDC-VQTJNVASSA-N 465.516 3.770 0 50 JHAA Cc1cc(C)c(C(=O)N2CCC([C@]3(c4ccccn4)NC(=O)N(CCc4cccs4)C3=O)CC2)[nH]1 15067666 GUJSAUIPSJNWIJ-AREMUKBSSA-N 491.617 3.630 0 50 JHAA COc1ccc(NC(=O)c2cc(NC(=O)[C@@H]3CCCC[C@@H]3C(=O)O)ccc2N2CCOCC2)cc1 15919241 AFVCZROIJVFCGB-RTWAWAEBSA-N 481.549 3.614 0 50 JHAA CCn1c(SCC(=O)NCc2ccc(Cl)cc2)nnc1-c1cc(C(F)(F)F)nn1C 20214177 YOGMFQZSALOUAC-UHFFFAOYSA-N 458.897 3.779 0 50 JHAA O=C(O)c1cccc(-c2ccc(/C=c3\sc4nc5cc(Br)cnc5n4c3=O)o2)c1 22033613 KWFGIIZRQHWIOY-PXNMLYILSA-N 468.288 3.573 0 50 JHAA CC(C)C[C@H](C(=O)NC[C@@H]1CCCO1)N1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C1=O 101674875 QEEXORCNAYWYDC-ASYSECTASA-N 472.585 3.589 0 50 JHAA Cc1ccc([C@H](NC(=O)CNS(=O)(=O)c2ccc(Br)cc2Cl)C2CC2)cc1 241644189 PPALMARNYLPSBB-IBGZPJMESA-N 471.804 3.957 0 50 JHAA CS(=O)(=O)CCCSc1nc2cc(S(=O)(=O)Nc3ccc(Cl)cc3)ccc2o1 483129574 KRVYUONRYXLHSL-UHFFFAOYSA-N 460.986 3.809 0 50 JHAA CCCC[C@@H](OC(=O)c1cccc(S(=O)(=O)N2CCCC[C@H]2C)c1)C(=O)Nc1cc(C)on1 923760781 NAMYRUPDGAKBEC-OXQOHEQNSA-N 477.583 3.900 0 50 JHAA COc1ccnc(CN2CCCOc3cccc(c3)CC[C@H]3CCCCN3C(=O)C2)c1OC 1857705213 YAPNTETYYIXDLD-OAQYLSRUSA-N 453.583 3.697 0 50 JHAA C[C@@H](NC(=O)c1ccccc1NC(=O)c1ccc(N(C)S(C)(=O)=O)cc1)c1ccccc1 665511 AUFHFZNKNGGWDP-QGZVFWFLSA-N 451.548 3.826 0 50 JHAA COC(=O)COc1ccc([C@@H](NS(=O)(=O)c2ccccc2)C(Cl)(Cl)Cl)cc1C 853673 RWDCJILUODFFSB-QGZVFWFLSA-N 466.770 3.937 0 50 JHAA Cc1nc2ccccc2n1C[C@H](O)COc1ccc(OC[C@@H](O)Cn2c(C)nc3ccccc32)cc1 898728 QIMMPMWCSKTYHY-VXKWHMMOSA-N 486.572 3.883 0 50 JHAA O=C(CN(c1ccc(I)cc1)S(=O)(=O)c1ccccc1)Nc1cccnc1 983184 QLIMASRUAHYQNO-UHFFFAOYSA-N 493.326 3.520 0 50 JHAA Cc1ccc(S[C@@H](NC(=O)CN2C(=O)c3ccccc3S2(=O)=O)C(Cl)(Cl)Cl)cc1 1165720 PMVMKUBTEGYRIH-QGZVFWFLSA-N 493.821 3.744 0 50 JHAA COc1ccc(NC(=O)C[C@H]2C(=O)N(c3ccc(F)cc3)C(=S)N2Cc2ccco2)cc1 1297213 OZDKJXVTEHPXMH-FQEVSTJZSA-N 453.495 3.958 0 50 JHAA CCOC(=O)c1c(NC(=O)CSc2nnc(Cn3ccc(C)n3)o2)sc2c1CC[C@@H](C)C2 2806593 WWGIOCRUJNRRDA-GFCCVEGCSA-N 475.596 3.717 0 50 JHAA CCc1ccc(N(CC(=O)NCCSCc2c(F)cccc2Cl)S(C)(=O)=O)cc1 2812633 UIQQZUBFAFGRLK-UHFFFAOYSA-N 459.008 3.857 0 50 JHAA CCOC(=O)C[C@@H](NC(=O)CCCCCN1C(=O)c2ccccc2C1=O)c1ccc(OC)cc1 8856104 OSQXVZZYXOEEBG-JOCHJYFZSA-N 466.534 3.662 0 50 JHAA COc1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2Cc2ccco2)c(OC)c1 9010731 CYDBDMQZPPQJLL-UHFFFAOYSA-N 451.504 3.786 0 50 JHAA CC(=O)N[C@@H]1c2ccccc2C2(CCN(C(=O)c3csc(C)n3)CC2)[C@H]1OCc1ccncc1 11787390 KMMDAEIECNWLBW-RPWUZVMVSA-N 476.602 3.797 0 50 JHAA Cc1ccccc1[C@@]1(CC(=O)N(CC2CC2)C[C@@H]2CCCO2)CC(=O)N(Cc2ccccc2)C1=O 11869373 PHELPROGGBPLFE-PWUYWRBVSA-N 474.601 4.000 0 50 JHAA COc1cc(C[C@]2(CCC(=O)NCc3c[nH]nc3-c3ccc(F)cc3)CCC(=O)N2)ccc1F 11882329 UDHAHJOCYDCZJB-VWLOTQADSA-N 468.504 3.651 0 50 JHAA 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3.998 0 50 JHAA CCOc1ccccc1CN1CCC([C@]2(Cc3ccc(F)cc3)NC(=O)N(CCOC)C2=O)CC1 14884678 DWUQZNDLVZVENN-MHZLTWQESA-N 483.584 3.616 0 50 JHAA COC(=O)c1cc(CNC(=O)[C@H]2CCCCN2C)cc(NC(=O)/C=C/c2ccccc2Cl)c1 14954770 VHNKUJRBONPQOA-NELJVSICSA-N 469.969 3.879 0 50 JHAA CCNC(=O)c1cn(CCc2ccccc2)cc(C(=O)NCc2cc(F)cc(C(F)(F)F)c2)c1=O 14972030 SPLKIKBXVSPEEX-UHFFFAOYSA-N 489.469 3.929 0 50 JHAA O=C(Nc1ccc2c(c1)OCCO2)C12C[C@@H]3C[C@H](C1)CC(n1cnc(Br)n1)(C3)C2 18154894 AFOUBIYQTRFLNZ-ZXPDZVFASA-N 459.344 3.746 0 50 JHAA COc1cc(=O)n2c(c1C(=O)N[C@H](C)c1ccco1)CCN(Cc1cc3ccccc3o1)CC2 19220890 MMLKDERYTGUGOZ-QGZVFWFLSA-N 461.518 3.745 0 50 JHAA CCOc1cc(CN2CCc3nnc([C@@H](CC(C)C)NC(=O)c4ccco4)n3CC2)ccc1O 19228663 TVDCOWKPGPZJHR-LJQANCHMSA-N 467.570 3.551 0 50 JHAA CCOc1cc(CN2CCc3nnc([C@H](CC(C)C)NC(=O)c4ccco4)n3CC2)ccc1O 19228665 TVDCOWKPGPZJHR-IBGZPJMESA-N 467.570 3.551 0 50 JHAA Cc1ccc(N(CC(=O)N2CCN(Cc3ccccc3)CC2)S(=O)(=O)c2ccccc2)cc1 19800135 BDFCIPOBNWGNJE-UHFFFAOYSA-N 463.603 3.535 0 50 JHAA O=C(CN(c1ccc(Br)cc1)S(=O)(=O)c1ccccc1)NCc1ccccc1 19808981 PLHKEWIFGMPTQF-UHFFFAOYSA-N 459.365 3.961 0 50 JHAA O=C1NC(=O)[C@](Cc2ccccc2F)(C2CCN(Cc3c[nH]nc3-c3ccc(Cl)cc3)CC2)N1 20599612 OZJXENUBENYJIJ-VWLOTQADSA-N 481.959 3.902 0 50 JHAA COc1ccc(NC(=O)[C@@H]2CCCN(c3ccc4nnc(C(F)(F)F)n4n3)C2)cc1Cl 32073561 GZLXAKBCGJZSQB-LLVKDONJSA-N 454.840 3.660 0 50 JHAA CCOc1ccccc1N1C(=O)[C@@H]2[C@@H](C1=O)[C@@]1(Cl)C(Cl)=C(Cl)[C@@]2(Cl)C1(OC)OC 227088376 RBTVGLQQVOCCFB-YDOWWZDFSA-N 481.159 3.852 0 50 JHAA COC(=O)C1=C(C)N=C2S[C@@H]3C(=O)N(c4ccc(C)c(C)c4)C(=O)[C@H]3N2[C@H]1c1ccc(OC)cc1 1857526051 CYTXLMNHOPQFAQ-FKBYEOEOSA-N 491.569 3.529 0 50 JHAA O=C1CC[C@@]2(C(=O)NCC[C@H]3CN(c4ncnc5n[nH]cc45)c4ccccc43)Sc3ccccc3N12 1875288384 ZICPKIRQJLYZKL-QMTYFTJSSA-N 497.584 3.724 0 50 JHAA C[C@H]1CN(c2ccc(NC(=O)c3cc(-c4ccccc4)n4cnc(C(N)=O)c4n3)cc2F)C[C@@H](C)O1 1875350092 AHLBANDYLZIONT-IYBDPMFKSA-N 488.523 3.500 0 50 JHAA Cc1cc(Cl)c(Cl)cc1C(=O)N[C@H]1CC12CCN(C(=O)c1ccc3c(c1)CNC3=O)CC2 2325901630 OMWOSAIPLURYNW-FQEVSTJZSA-N 472.372 3.970 0 50 JHAA COc1ccc(CC(=O)N[C@@H](C)c2nnc(SCC(=O)Nc3cccc(C)c3C)n2C)cc1 2879380 HIXVMRUKBJXFAU-KRWDZBQOSA-N 467.595 3.591 0 50 JHAA COc1ccc([C@H](C)NC(=O)CN(c2ccc(OC)cc2OC)S(=O)(=O)c2ccccc2)cc1 3665316 RXXNAYXMOMGHML-SFHVURJKSA-N 484.574 3.785 0 50 JHAA O=C1CCCN1C[C@@H](CN1CCCCC1)Sc1nc2ccccc2c(=O)n1-c1ccccc1 9438759 UXODTBJUKFXMKN-OAQYLSRUSA-N 462.619 3.955 0 50 JHAA CCOC(=O)[C@]1(Cc2cccc(OC)c2)CCCN(Cc2ccc(N3CCNC3=O)cc2)C1 11715153 RQNAIKUHHNROPQ-SANMLTNESA-N 451.567 3.613 0 50 JHAA COc1ccc(C[C@]2(CCC(=O)N[C@@H](CCn3ccnc3)c3ccccc3)CCC(=O)N2)c(F)c1 11789494 PLJWAWNAJPGXGQ-IGKIAQTJSA-N 478.568 3.950 0 50 JHAA COc1cc(CN2CCC(c3nnc(SCCN4CCCCC4)n3C)CC2)cc2c1OCO2 11813604 NMNOENCUFAXGGD-UHFFFAOYSA-N 473.643 3.510 0 50 JHAA CCN(CC)[C@@H]1CCN(C(=O)c2cc(NS(=O)(=O)CC)cc3nc(-c4ccccc4)n(C)c23)C1 11974117 YUAPHWHJDXUFSR-HXUWFJFHSA-N 483.638 3.558 0 50 JHAA CN(C)CCN1C(=O)N[C@@](CCc2ccccc2)(C2CCN(C(=O)c3ccc(Cl)cc3)CC2)C1=O 12149755 QIPVZXHQPSNUQZ-MHZLTWQESA-N 497.039 3.677 0 50 JHAA Cc1nc(N2CCC(C(=O)N(Cc3ccccc3)CC3CC3)CC2)nc2cc(S(C)(=O)=O)ccc12 12164522 TYDROQKZFGGIBC-UHFFFAOYSA-N 492.645 3.997 0 50 JHAA COc1ccccc1-n1c(=O)n(CC(=O)Nc2c(C)cc(C)cc2C)c(=O)c2c(C)cc(C)nc21 12445097 GZXRVPSTCMWJFX-UHFFFAOYSA-N 472.545 3.737 0 50 JHAA COC(=O)c1cn([C@@H]2C[C@@H](C(=O)NCc3cccc(C(F)(F)F)c3)N(CC3CCCCC3)C2)nn1 15072608 JROHFOLLKDUPAV-CTNGQTDRSA-N 493.530 3.596 0 50 JHAA COc1ccc(OC)c2nc(N(C)C)c(CN(CCCN3CCCC3=O)C(=O)c3ccco3)cc12 19336615 AZEXIGYZDPTCFV-UHFFFAOYSA-N 480.565 3.566 0 50 JHAA COc1ccc(CN2CCN(Cc3cc(OC)c(OC)cc3OC)CC2)cc1Br 19781799 WPVNCTFCZQZGRZ-UHFFFAOYSA-N 465.388 3.801 0 50 JHAA CC1(C)Cc2c(c(N3CCOCC3)nc3sc4c(NC[C@H]5CCCO5)ncnc4c23)CO1 19851311 RYPPQPRCEAYSBE-CQSZACIVSA-N 455.584 3.518 0 50 JHAA CCNC(=O)c1cn(CC2CCCCC2)cc(C(=O)N2CCN(C/C=C/c3ccccc3)CC2)c1=O 20449739 QBMKXPVRWNCNPS-NTEUORMPSA-N 490.648 3.650 0 50 JHAA O=C(NCc1ccco1)C1CCN(C(=O)c2ncn3c2CO[C@@H](c2ccc(Cl)cc2)C3)CC1 169758655 HSNQQJDFFBAAAI-OAQYLSRUSA-N 468.941 3.570 0 50 JHAA O=C1[C@H]2C[C@H]3C(=O)[C@H]4Cc5ccccc5C[C@H]4C(=O)[C@@H]3C[C@H]2C(=O)[C@H]2Cc3ccccc3C[C@@H]12 216561082 LNNFTKWYIMYSOH-HQTHBESRSA-N 452.550 3.611 0 50 JHAA C[C@@H](NC(=O)c1ccccc1NC(=O)COC(=O)C12C[C@H]3C[C@@H](CC(O)(C3)C1)C2)c1ccccc1 221959772 MPWFAFLSXKFJAO-ALVQTFMNSA-N 476.573 3.991 0 50 JHAA O=C(c1cc2occc2s1)N1CCN([C@H]2CC(=O)N(c3cccc(C(F)(F)F)c3)C2=O)CC1 1349909995 AKUZEBRVFNCROG-HNNXBMFYSA-N 477.464 3.603 0 50 JHAA CC[C@]1(C(=O)NCc2cnc3cnccn23)C[C@H]2CC[C@@H]1N2C(=O)Cc1ccc(F)cc1Cl 1857714472 VKEKRVYRMLENGH-YQOVMPOYSA-N 469.948 3.540 0 50 JHAA CN(C)c1nnc(-c2ccc(NC(=O)NCc3cccc(C(=O)NCc4ccco4)c3)cc2)o1 1875319682 NQTOQUGKAPIHMN-UHFFFAOYSA-N 460.494 3.647 0 50 JHAA COc1ccc(N(CC(=O)NCc2ccccc2C)S(=O)(=O)c2ccccc2)cc1OC 670203 VQKDWYGPWFKRBU-UHFFFAOYSA-N 454.548 3.524 0 50 JHAA Cc1ccc(C(=O)NC(=S)Nc2sc3c(c2C(N)=O)CCCC3)cc1Br 1128632 BAXJIFILTBCBFG-UHFFFAOYSA-N 452.399 3.924 0 50 JHAA COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc3c(c2)OCO3)c2cccc(Cl)c2)cc1 1131817 LEQQIAWCTCXMGX-UHFFFAOYSA-N 474.922 3.911 0 50 JHAA COC(=O)c1ccc2c(=O)n(Cc3ccco3)c(SCC(=O)Nc3cccc(OC)c3)nc2c1 1135544 WKZDQGZLNZHJGQ-UHFFFAOYSA-N 479.514 3.564 0 50 JHAA COc1cccc(NC(=O)CSc2nnc(CCNC(=O)c3ccc(Cl)c(Cl)c3)n2C)c1 2867048 STUBEUMUYQYQDJ-UHFFFAOYSA-N 494.404 3.834 0 50 JHAA COc1ccc2c(c1)-c1nc(-n3ncc(C(=O)NCc4cc(C)no4)c3C3CC3)ncc1CC2 12026161 IDLPWXPDESNMGP-UHFFFAOYSA-N 456.506 3.540 0 50 JHAA CN(C(=O)C1CCOCC1)[C@@H](Cc1ccccc1)C1CCN(C(=O)c2[nH]nc3c2CCCC3)CC1 12157535 DUGAVHVILRRCCM-VWLOTQADSA-N 478.637 3.637 0 50 JHAA COc1ccc(CN2C[C@@H](COc3ccc(C)nc3)C[C@@H](C(=O)N3CCCC3)C2)cc1OC 14531290 BIHXSVRAICUOMJ-FCHUYYIVSA-N 453.583 3.547 0 50 JHAA CCN1C(=O)N(C2Cc3ccccc3C2)C(=O)C12CCN(C/C=C/c1ccc(OC)cc1)CC2 14743008 UFCUJPGQRWYUSY-VOTSOKGWSA-N 459.590 3.995 0 50 JHAA C[C@H](NC(=O)c1ccc(CN2CCN(c3ccccn3)CC2)[nH]c1=O)c1cccc2ccccc12 14953614 ALNITGDTUOMRDU-FQEVSTJZSA-N 467.573 3.736 0 50 JHAA CCOC(=O)[C@@H]1CCCCN1C(=O)c1cc(-c2cc(Cl)ccc2OC)cc(-n2cnnn2)c1 14992739 BMLWQLOAWZDNNI-FQEVSTJZSA-N 469.929 3.549 0 50 JHAA O=C(c1ccco1)N1CCN(C(=O)c2cnn3c2N[C@H](c2cccs2)C[C@@H]3C(F)(F)F)CC1 18209982 XBNTYHSPJKEXML-WMLDXEAASA-N 479.484 3.796 0 50 JHAA COc1cc(S(=O)(=O)N2CCN(c3cccc(Cl)c3C)CC2)ccc1Br 225540972 NWPOUNFZZWFMCZ-UHFFFAOYSA-N 459.793 3.930 0 50 JHAA C[C@@H]1C[C@@H](C)CN(Cc2csc(NC(=O)c3ccc4c(c3)C[C@@H](C)N4S(C)(=O)=O)n2)C1 229646591 REPVYWFLCNTWKW-BZUAXINKSA-N 462.641 3.584 0 50 JHAA Cc1ccc(NS(=O)(=O)c2ccc(C)c(NS(=O)(=O)c3ncn(C)c3Cl)c2)c(C)c1 914562940 XNNDGHCGRODTDU-UHFFFAOYSA-N 468.988 3.600 0 50 JHAA CN1CCCN(S(=O)(=O)c2cccc(NC(=O)N[C@H]3CC[C@H](c4ccc(F)cc4)C3)c2)CC1 1875327567 ZNYUFYHOUBKBCY-UGKGYDQZSA-N 474.602 3.610 0 50 JHAA COc1ccc([C@H](CNC(=O)CN2CCC[C@]3(CCN(C)C3)C2)c2c[nH]c3ccccc23)cc1 1875331943 GKGZLLHPIFMZFC-RBJSKKJNSA-N 460.622 3.842 0 50 JHAA COC(=O)c1cccnc1NCc1cn(Cc2nc3c(F)cccc3n2-c2ccccc2)nn1 1875342387 PALBMXOPNOCQMU-UHFFFAOYSA-N 457.469 3.598 0 50 JHAA COc1ccc(CNC(=O)CN(c2cc(C)cc(C)c2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1 727685 TYBHFZPFAYWRBN-UHFFFAOYSA-N 498.601 3.841 0 50 JHAA CCOC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)sc2c1CCC2 949354 CMENWENCOXPDOL-UHFFFAOYSA-N 462.593 3.840 0 50 JHAA O=C(NCc1nnc(SCc2nc3ccccc3c(=O)[nH]2)n1-c1ccccc1)c1ccccc1F 1064636 AJTYLTVTDQAHCZ-UHFFFAOYSA-N 486.532 3.865 0 50 JHAA CCOC(=O)c1sc(NC(=S)N(C)Cc2cn(CC)nc2C)c(C(=O)OCC)c1C 1119670 OAGFKPLTNZOMQZ-UHFFFAOYSA-N 452.602 3.764 0 50 JHAA COc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(C(=O)c4ccccc4)cc3)cc2)ncn1 1160516 JJVUNXNBQLWAIB-UHFFFAOYSA-N 488.525 3.769 0 50 JHAA CC(C)C[C@@H](C(=O)Nc1ccc(I)cc1)N1C(=O)c2ccccc2C1=O 1178720 AUPZJHRTMCVSNO-KRWDZBQOSA-N 462.287 3.941 0 50 JHAA Cc1ccc2c(=O)cc(C(=O)Nc3ccc(S(=O)(=O)Nc4nc(C)cc(C)n4)cc3)oc2c1 8606759 VVAGFDIPNXGAHI-UHFFFAOYSA-N 464.503 3.561 0 50 JHAA Cc1c(NC(=S)N[C@@H](NC(=O)CC(C)C)C(Cl)(Cl)Cl)c(=O)n(-c2ccccc2)n1C 8684559 NEDBYDCHUXLCFH-QGZVFWFLSA-N 492.860 3.629 0 50 JHAA CC[C@]1(C2CCN(CCCc3ccccc3)CC2)NC(=O)N(C[C@@H]2COc3ccccc3O2)C1=O 11870298 SHDQJZCDVRMUPP-QDPGVEIFSA-N 477.605 3.872 0 50 JHAA CCC[C@@]1(C2CCN(C(=O)Cc3ccc(Cl)cc3)CC2)NC(=O)N(CC[C@H]2CCCN2C)C1=O 11967985 NKKAHKLANYCFRC-GJZUVCINSA-N 489.060 3.696 0 50 JHAA COCCN1C(=O)N[C@](Cc2cccc(F)c2)(C2CCN(C(=O)c3cccc(Cl)c3)CC2)C1=O 12040799 UBUNBYIDYIAJEA-RUZDIDTESA-N 487.959 3.511 0 50 JHAA CN(Cc1ccc2nccnc2c1)C(=O)C[C@]1(c2ccc(-c3ccccc3)cc2)CC(=O)N(C)C1=O 12333906 OVXMTHQRUBFKEP-GDLZYMKVSA-N 478.552 3.972 0 50 JHAA O=C(c1cnn(Cc2ccccc2)c1)N1CC(=O)N(C2CCCCC2)C[C@@H](OCc2ccncc2)C1 14540390 YHSYONSJXCUSKZ-SANMLTNESA-N 487.604 3.529 0 50 JHAA Cc1c(C(=O)NCCN2CCC(c3ccccc3)CC2)sc2ncnc(N[C@@H]3CCOC3)c12 14951320 CESFABCQTVAAPP-HXUWFJFHSA-N 465.623 3.810 0 50 JHAA COCc1c(C(=O)N[C@@H]2CCCN(Cc3ccccc3)C2)cnn1-c1nccc(-c2cccs2)n1 14984979 BODLLJIMHFFOQW-HXUWFJFHSA-N 488.617 3.932 0 50 JHAA O=S(=O)(Nc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1)c1ccc(Cl)s1 20533723 XTDJELRUHXUHOA-UHFFFAOYSA-N 454.982 3.954 0 50 JHAA COCC(=O)Nc1cc(C(=O)N[C@H]2CCN(Cc3ccccc3)C2)cc2nc(-c3ccccc3)n(C)c12 299770528 WFUMWOYZJYHCJP-QHCPKHFHSA-N 497.599 3.830 0 50 JHAA CC[C@H]1Oc2cc([C@H](C)NC(=O)c3cccc(-c4cnc5nc(O)n(C)c5c4)c3)ccc2NC1=O 475227019 ARGAWFYKPINHHI-LHSJRXKWSA-N 471.517 3.941 0 50 JHAA C[C@]1(c2ccc3ccccc3c2)NC(=O)N(CC(=O)N2CCC(c3c[nH]c4ncccc34)CC2)C1=O 919750149 TVOFJWKEPCHONK-MUUNZHRXSA-N 481.556 3.889 0 50 JHAA COc1cccc(Cl)c1[C@@H]1C[C@H]1C(=O)N[C@@H](C)C[C@H](C)NC(=O)c1cnn2cccc(OC)c12 2325829288 FIEVDPHLYCQAHB-MWDXBVQZSA-N 484.984 3.822 0 50 JHAA O=C1Nc2ccccc2/C1=c1/sc2n(c1=O)[C@@H](c1cccs1)C1=C(N=2)c2ccccc2CC1 2211211 LNFQOIRSFYOQCF-LAGVDGIJSA-N 467.575 3.703 0 50 JHAA Cc1nc(N2CCC(C(=O)NC34CC5CC(CC(C5)C3)C4)CC2)nc2cc(S(C)(=O)=O)ccc12 11782583 OFNMXQXMYIVLHT-UHFFFAOYSA-N 482.650 3.643 0 50 JHAA O=C1CN(Cc2ccc3nsnc3c2)C[C@H](OCc2cccnc2)CN1Cc1ccccc1 14732168 QJYMNQCWNVZLSG-QFIPXVFZSA-N 459.575 3.516 0 50 JHAA COc1ccc(NS(=O)(=O)c2cc(NC3CCCCCC3)cc(C(=O)NCCN(C)C)c2)cc1 14740723 YEHZEPPLVXHTLI-UHFFFAOYSA-N 488.654 3.922 0 50 JHAA COCCN1C(=O)N(C2Cc3ccccc3C2)C(=O)C12CCN(CC[C@@H](C)c1ccc(C)o1)CC2 14754323 XRUHGAZZTJAVTE-HXUWFJFHSA-N 479.621 3.994 0 50 JHAA CC[C@H](C)n1cc(C(=O)NCc2ccc(OC)c(OC)c2)c(=O)c(C(=O)N2CCCCCC2)c1 15069872 POIKYICWYYUEJC-SFHVURJKSA-N 469.582 3.783 0 50 JHAA COc1cc([C@@H]2N[C@H](C(=O)O)CS2)cc(I)c1OCc1ccccc1 15685928 CQKDPIIHOFOIQX-WMLDXEAASA-N 471.316 3.667 0 50 JHAA CC1(C)C(=O)CC[C@]2(C)C3=C([C@@H](O)C[C@@H]12)[C@]1(C)C(=O)C[C@H]([C@@]2(C)CCC(=O)O2)[C@@]1(C)CC3=O 33831371 NEYFZTSOEPMHGQ-ZHAVICPQSA-N 456.579 3.729 0 50 JHAA CCOC(=O)c1ccc(N2C(=O)C[C@H](N3CCN(C(c4ccccc4)c4ccccc4)CC3)C2=O)cc1 96287317 VHDJCSXHRFTEAG-SANMLTNESA-N 497.595 3.902 0 50 JHAA CCCOc1ccc(N2C(=O)C[C@H](N3CCN(c4cccc(C(F)(F)F)c4)CC3)C2=O)cc1 100044161 FDJXTEWMNAJXLQ-NRFANRHFSA-N 461.484 3.948 0 50 JHAA COc1ccc2c(c1OC)C(=O)N1c3ccccc3C(=O)N(CC(=O)Nc3ccc4nc(C)[nH]c4c3)[C@H]21 217788167 KTOJQBPMFODGGT-VWLOTQADSA-N 497.511 3.642 0 50 JHAA biogenic O=C1[C@H]2[C@@H]3C=C[C@H]([C@H]2C(=O)N1c1ccccc1Cl)[C@H]1C(=O)N(c2ccccc2Cl)C(=O)[C@H]31 239402713 RCHOPRLASICRFS-CROCCGIJSA-N 467.308 3.721 0 50 JHAA Cc1ccc(C(=O)O)cc1Nc1cnn(C23C[C@@H]4CC(C[C@H](C4)C2)[C@H]3C(=O)O)c(=O)c1Cl 245313057 ZHZTVDTULIWDTL-ZRXNUXRHSA-N 457.914 3.883 0 50 JHAA COC(=O)C[C@H](CC(C)C)c1oc(CN2CCc3cc(OC)c(OC)cc3C2)cc(=O)c1O 263586653 WNZQZTHEGWJIPZ-KRWDZBQOSA-N 459.539 3.614 0 50 JHAA biogenic COc1ccc(NC(=O)c2cnn(-c3ccc(O)nn3)c2C)cc1NC(=O)c1ccc(Cl)cc1F 489833259 GGIQGXFWAIKLNO-UHFFFAOYSA-N 496.886 3.982 0 50 JHAA COc1ccc(CN2CCC(N[C@@H](C(=O)c3ccc(OC)cc3)c3oc(C)cc(=O)c3O)CC2)cc1 1772492982 JCKATMJMCLWAJS-VWLOTQADSA-N 492.572 3.849 0 50 JHAA Cc1cccc2nc(C(=O)N3CCCOc4cccc(c4)CC[C@@H]4CCCCN4C(=O)C3)cn12 1857707039 XCMBWGMUJAJRLM-QFIPXVFZSA-N 460.578 3.881 0 50 JHAA COc1ccc(CCNC(=O)c2ccc(CNS(=O)(=O)c3cccc(Cl)c3)cc2)cc1OC 630933 LAAZROWHGBCEAG-UHFFFAOYSA-N 488.993 3.808 0 50 JHAA CC1=C(C(=O)OC2CCC(C)CC2)[C@H](c2cc3c(cc2Br)OCO3)NC(=O)N1 832353 VDXXTYBJANWKOP-DIFDTVSCSA-N 451.317 3.928 0 50 JHAA CN1C(=O)c2ccc(NC(=S)NC(=O)c3cccc4c(Br)cccc34)cc2C1=O 1064400 SHMOYUQERIRHRI-UHFFFAOYSA-N 468.332 3.955 0 50 JHAA CCN(CC)C(=O)CN1C(=O)[C@]2(Nc3ccccc3C(=O)N2c2ccc(F)cc2)c2ccccc21 2170984 YDYYQWTXJMYQJY-MHZLTWQESA-N 472.520 3.966 0 50 JHAA Oc1cccc(-n2nnnc2SCc2ccc(CSc3nnnn3-c3cccc(O)c3)cc2)c1 2397758 UOZNHTFVPHAPCH-UHFFFAOYSA-N 490.574 3.634 0 50 JHAA Cc1ccc(N(CC(=O)NCCSCc2ccco2)S(=O)(=O)c2ccc(F)cc2)cc1 2988645 DOBKNKLFXUBAOT-UHFFFAOYSA-N 462.568 3.972 0 50 JHAA COc1ccc(-n2c(S[C@H](CN3CCCCC3)CN3CCCC3=O)nc3ccccc3c2=O)cc1 8680866 RAJYZMGQRAHQGU-JOCHJYFZSA-N 492.645 3.963 0 50 JHAA CO[C@@H](C(=O)NCc1c(C)ncc2c1CCN(C(=O)Cc1ccc(F)c(F)c1)C2)c1ccccc1 11786484 LCZKTZZCYDLGBX-AREMUKBSSA-N 479.527 3.800 0 50 JHAA COc1ccccc1CCC(=O)Nc1cnn(CC(=O)N[C@@H](C)c2cnn(-c3ccccc3)c2)c1 11838737 KJRBUIRHPRFSFY-IBGZPJMESA-N 472.549 3.526 0 50 JHAA CCN(CC)[C@H]1CCN(C(=O)c2cc(NS(=O)(=O)CC)cc3nc(-c4ccccc4)n(C)c23)C1 11974125 YUAPHWHJDXUFSR-FQEVSTJZSA-N 483.638 3.558 0 50 JHAA C[C@H](Oc1ccccc1)C(=O)N1CCN(c2cccc3c2C(=O)N(Cc2cccc(F)c2)C3=O)CC1 12149797 NHGLVZYBAVPOMI-IBGZPJMESA-N 487.531 3.738 0 50 JHAA O=C1CC[C@@](CCC(=O)N2CCC[C@@H]2c2nc3cc(F)ccc3[nH]2)(Cc2ccc3c(c2)OCO3)N1 12150922 CHZGWHIYPIDZHT-FQRUVTKNSA-N 478.524 3.766 0 50 JHAA COc1cc(OC)c(OC)cc1CN1CCC2(CC1)C[C@@H]2C(=O)N1CCN(Cc2ccccc2)CC1 12157993 BOWPTJDOBLRRSE-XMMPIXPASA-N 493.648 3.659 0 50 JHAA Cc1cc(C)cc(C(=O)N2CCC([C@]3(CCc4ccccc4)NC(=O)N(CCN(C)C)C3=O)CC2)c1 12191088 MJSPMGTUHRFRKQ-LJAQVGFWSA-N 490.648 3.641 0 50 JHAA CCOC(=O)c1cc(C2CC2)nc2c1c(=O)n(Cc1nc(-c3ccc(Cl)cc3)oc1C)c(=O)n2C 12410774 CDPKKSZTVSAPOI-UHFFFAOYSA-N 494.935 3.814 0 50 JHAA COC(=O)c1c(NC(=O)c2ccoc2)c2cc(NC3CCN(C(C)=O)CC3)cnc2n1CC(C)C 14742140 VSBCDBBCBOHTNM-UHFFFAOYSA-N 481.553 3.747 0 50 JHAA CCOc1ccc2nc(N3CCC[C@H](C(=O)N4CCCN(C(=O)c5ccco5)CC4)C3)nc(C)c2c1 14993302 ADVUKHIVDRLMSG-FQEVSTJZSA-N 491.592 3.521 0 50 JHAA O=C1CC[C@@](CCC(=O)N2CCN(Cc3cccc(F)c3)C(=O)C2)(Cc2cccc3ccccc23)N1 14998632 AJRMPYOCQBTJJH-GDLZYMKVSA-N 487.575 3.821 0 50 JHAA CN(Cc1ccc2c(c1)OCCO2)Cc1nnc(SCc2ccccn2)n1C[C@H]1CCCO1 15068279 QMKBRACSFJTUST-HXUWFJFHSA-N 467.595 3.548 0 50 JHAA CSc1ccc(C[C@]2(CCC(=O)NCC3(N4CCOCC4)CCCCCC3)CCC(=O)N2)cc1 19741503 XPKCOYXGKLLKLK-SANMLTNESA-N 487.710 3.921 0 50 JHAA O=C(c1ccc(F)cc1Cl)N1CCOc2ccc(CN3CCN(c4ncccn4)CC3)cc2C1 20601794 XQLKDTHRWMYJFY-UHFFFAOYSA-N 481.959 3.626 0 50 JHAA CC(=O)O[C@H]1[C@@H](N2CCCC2)C[C@H]2[C@@H]3CC[C@H]4C[C@H](O)[C@@H](N5CCOCC5)C[C@]4(C)[C@H]3CC[C@@]21C 59769910 YBZSVMDKHBRYNB-RIQJFVKASA-N 488.713 3.707 0 50 JHAA in-vitro CCN(CC)c1ccc([C@@H]2[C@H](C(=O)OCC(C)C)C(=O)C[C@](C)(O)[C@@H]2C(=O)OCC(C)C)cc1 239338950 LLYCKJVJWFLVCN-INADMSBESA-N 475.626 3.971 0 50 JHAA CC(C)c1ccc(NC(=O)[C@@H]2[C@H]3C=C[C@@]4(O3)[C@@H]3[C@@H](C)C(=O)C[C@@H](c5ccco5)N3C(=O)[C@H]24)cc1 252347019 RWISOSJGNMQOPH-MRRVLCHZSA-N 460.530 3.842 0 50 JHAA CO[C@@H]1[C@H](OC(=O)/C=C/C=C/C=C/C=C/C(=O)O)CC[C@]2(CO2)[C@@H]1[C@]1(C)O[C@H]1CC=C(C)C 253387501 NGGMYCMLYOUNGM-MLJXXKJPSA-N 458.551 3.915 0 50 JHAA biogenic,in-vitro C[C@]12CC[C@@H]3[C@H](CCC4=C/C(=N\OCC(=O)N5CCC[C@@H]5C(=O)O)CC[C@@]43C)[C@H]1CC[C@H]2O 257372869 QEYAEUZKMOAMQZ-NCUXYYEESA-N 458.599 3.758 0 50 JHAA O=C(Nc1ccc(CC[C@H](O)c2ccccc2)cc1)c1ccc(S(=O)(=O)N2CCOCC2)cc1 727762818 HRJKZSHFYLORTI-VWLOTQADSA-N 480.586 3.626 0 50 JHAA Cn1ccnc1[C@@](O)(CCNC(=O)C1=NN(c2ccccc2)[C@H](c2ccccc2)C1)C(F)(F)F 747165638 GMXXHCQZGFTWCS-REWPJTCUSA-N 471.483 3.684 0 50 JHAA CCCC[C@H](OC(=O)c1cccc(S(=O)(=O)N2CCCC[C@@H]2C)c1)C(=O)Nc1cc(C)on1 923760771 NAMYRUPDGAKBEC-JXFKEZNVSA-N 477.583 3.900 0 50 JHAA Cc1cccc2nc(C(=O)N3CCCOc4cccc(c4)CC[C@H]4CCCCN4C(=O)C3)cn12 1857707038 XCMBWGMUJAJRLM-JOCHJYFZSA-N 460.578 3.881 0 50 JHAA O=C1N[C@@H](C2CCC2)CNC(=O)[C@@H](c2ccccc2)CCCC=CCNS(=O)(=O)c2cccc1c2 1875369686 AZMRPGWQPVCZAK-JWQCQUIFSA-N 495.645 3.504 0 50 JHAA Cc1cc(CN2C(=O)c3ccccc3C2=O)cc(C(=O)N2CC(Oc3ccc4cccnc4c3)C2)c1O 2325871267 FRCTWNVMJPTZHE-UHFFFAOYSA-N 493.519 3.948 0 50 JHAA COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(OC)cc2OC)c2ccccc2OC)cc1 1132082 QBTWFZDFBSHSSX-UHFFFAOYSA-N 486.546 3.555 0 50 JHAA COc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OCCOC(C)C)ccc1OCc1ccccc1 8780573 ODYCCMUGDORPLW-HSZRJFAPSA-N 454.523 3.870 0 50 JHAA CCC(CC)C(=O)Nc1cccc(C(=O)Nc2ccc(S(=O)(=O)NC[C@@H]3CCCO3)cc2)c1 9971377 UJHUFPUSZVGPRQ-NRFANRHFSA-N 473.595 3.771 0 50 JHAA COCC(=O)Nc1cc(C(=O)NCc2cccc(OC)c2)c2c(c1)ncn2CCc1ccccc1 11788528 QILXLNUQRGGWRV-UHFFFAOYSA-N 472.545 3.803 0 50 JHAA CCc1nccn1CCC(=O)N1CCOc2ccc(CN3CCN(c4ccc(F)cc4)CC3)cc2C1 11911563 DTVUDONMDXTPRZ-UHFFFAOYSA-N 491.611 3.718 0 50 JHAA Cc1c(C(=O)NCc2ccc(OC(F)(F)F)cc2)sc2ncnc(NCCN(C)C)c12 12190115 WVGFATDXKFFPQS-UHFFFAOYSA-N 453.490 3.802 0 50 JHAA COc1ccc(-c2cc3c(n(C)c2=O)CCN(C(=O)c2cccc(C)n2)C3)c2ccc(C)nc12 14539144 UIQBZHHUXBZCDN-UHFFFAOYSA-N 454.530 3.819 0 50 JHAA COCCCN1C(=O)C[C@](CC(=O)NCc2csc(-c3cccs3)n2)(c2ccccc2C)C1=O 14884716 ZLRCRMHFOFJADI-RUZDIDTESA-N 497.642 3.920 0 50 JHAA O=C(NCC1CCCCC1)C1CCN(C(=O)c2ncn3c2CO[C@H](c2ccccc2)C3)CC1 169758728 GJKBNMPXKLJUOH-QHCPKHFHSA-N 450.583 3.703 0 50 JHAA COc1ccccc1[C@H]1CC(c2cccc(NS(C)(=O)=O)c2)=NN1S(=O)(=O)c1ccccc1C 253431014 YZMVIOXGFCIKRJ-JOCHJYFZSA-N 499.614 3.915 0 50 JHAA COc1cc(-c2noc(CCC(=O)N3CCCC[C@H]3c3cccnc3)n2)cc(OC)c1OC 263586132 QNKWUYQPWDGSPA-SFHVURJKSA-N 452.511 3.844 0 50 JHAA biogenic O=C(CC12C[C@H]3C[C@@H](CC(O)(C3)C1)C2)NCC[C@@H]1CN(c2ncnc3n[nH]cc23)c2ccccc21 1875288079 MWZOTNOIXCAMKX-FRLZLCISSA-N 472.593 3.816 0 50 JHAA CC(=O)N[C@H]1Cc2ccccc2N(Cc2cccc(CN3C[C@@H](NC(C)=O)Cc4ccccc43)c2)C1 2325759428 SIEBSHSQEHBUNW-NSOVKSMOSA-N 482.628 3.821 0 50 JHAA COC(=O)c1cc(NS(=O)(=O)c2ccc(Oc3ccc(Br)cc3)cc2)nn1C 2325819058 PUHNFIPZICQNAC-UHFFFAOYSA-N 466.313 3.562 0 50 JHAA CCO[C@H](C(=O)N(C)[C@@H]1CCN(C(=O)c2cnn(-c3ccccc3)c2Br)C1)C1CCC1 2325828058 XVJLCANWSUWBKH-QUCCMNQESA-N 489.414 3.513 0 50 JHAA COc1ccccc1OCC(=O)Nc1cccc(NC(=O)N[C@H]2CCN(c3ccccn3)C2)c1 2325874187 CXWYVTLKWVNEHG-FQEVSTJZSA-N 461.522 3.508 0 50 JHAA CCCC1=C(C(=O)OCC)[C@H](c2cc(I)c(OC)c(OCC)c2)NC(=O)N1 1126552 UBZVHEYJZJPBAT-INIZCTEOSA-N 488.322 3.670 0 50 JHAA O=C(CN(CCc1ccccc1)S(=O)(=O)c1cc(Cl)ccc1Cl)NCc1ccccn1 1160809 DAAFAMBQBQDUHK-UHFFFAOYSA-N 478.401 3.938 0 50 JHAA Cc1ncc2c(c1CNC(=O)CN1CCCCC1)CCN(C(=O)c1ccc(-c3ccco3)cc1)C2 11791285 UUDWZCYNJBQTGZ-UHFFFAOYSA-N 472.589 3.951 0 50 JHAA COCCN1C(=O)N(Cc2cccc(OC)c2)C(=O)C12CCN([C@@H](C)CCc1ccccc1)CC2 14538278 AGDRYJUEPNPVSB-QFIPXVFZSA-N 479.621 3.962 0 50 JHAA COC(=O)c1c(NC(=O)C2CCC2)c2cc(N[C@@H](C)C(C)(C)O)cnc2n1CCc1ccccn1 14745913 UZWVGIKEXKPEQM-INIZCTEOSA-N 479.581 3.771 0 50 JHAA C[C@@H](Oc1cccc(Cl)c1)C(=O)NC[C@H]1Cc2cc(-c3ccc(C(N)=O)cc3)ccc2O1 14881829 FOSZYUAVTYGUGF-IVZQSRNASA-N 450.922 3.993 0 50 JHAA CCOc1c(OC)cccc1[C@@H]1CC(=O)Nc2c1c(C)nn2-c1ccc(N2CCCCC2)nn1 65362443 KMUACECVUDLYQZ-SFHVURJKSA-N 462.554 3.842 0 50 JHAA CC(C)=C1[C@H]2CC[C@H]1[C@@H](C(=O)Nc1ccc(S(=O)(=O)Nc3onc(C)c3C)cc1)[C@@H]2C(=O)O 225750643 VAXQPOSRJVZBNW-HNBVOPMISA-N 473.551 3.724 0 50 JHAA COc1cccc(C(=O)CN(C(=O)c2ccc(Cl)cc2)N2C(=O)[C@H]3[C@H]4C=C[C@@H]([C@H]5C[C@H]54)[C@H]3C2=O)c1 239046992 GBINRLYEAUKCTN-PYSZQBSGSA-N 490.943 3.642 0 50 JHAA O=C(NC[C@@H]1CN2CCC[C@H]2CO1)c1cc(-c2ccncc2)nc2ccc(Br)cc12 725893183 FODHCUMKFBUFMF-ZWKOTPCHSA-N 467.367 3.652 0 50 JHAA O=C1N[C@H](C2CCC2)CNC(=O)[C@H](c2ccccc2)CCCC=CCNS(=O)(=O)c2cccc1c2 1875369685 AZMRPGWQPVCZAK-DQEYMECFSA-N 495.645 3.504 0 50 JHAA Cc1ccc(S(=O)(=O)N(CC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)c2ccccc2)cc1 882591 DKUDJKXHNIVJFD-UHFFFAOYSA-N 490.585 3.627 0 50 JHAA CC1=C(C(=O)Nc2ccccc2)[C@@H](c2cccs2)n2c(s/c(=C\c3cccs3)c2=O)=N1 977271 YQMILXWJJGSCAH-MTGKDYNDSA-N 463.609 3.997 0 50 JHAA CCOC(=O)c1ccc(NC(=O)CN(c2ccccc2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1 1119756 VLAFCYNKHNBMMZ-UHFFFAOYSA-N 498.557 3.715 0 50 JHAA O=S(=O)(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)c1ccc(Br)cc1 2264977 WXDRUVHRDGLTMZ-UHFFFAOYSA-N 474.383 3.507 0 50 JHAA O=C(CSc1nnc(NC(=O)c2ccccc2Br)s1)NCCOc1ccccc1 2813415 UUBRROVLYWFSHB-UHFFFAOYSA-N 493.408 3.840 0 50 JHAA CC(=O)c1ccc(NC(=O)CSc2nnc(-c3cc(Br)ccc3O)n2C)cc1 2886472 QUCLCYXAHSEZFK-UHFFFAOYSA-N 461.341 3.884 0 50 JHAA CCOc1ccc([C@@H](CC(=O)O)NC(=O)c2ccc(OC)c(Br)c2)cc1OC 8868845 CKJCIQBSKQEUPI-OAHLLOKOSA-N 452.301 3.811 0 50 JHAA COc1ccccc1N1CCN(C(=O)c2cn(CC3CCCCC3)cc(C(=O)NC(C)C)c2=O)CC1 11881494 KAVVAKNPYOVIKE-UHFFFAOYSA-N 494.636 3.538 0 50 JHAA Cn1c(CCNC(=O)c2ccc(F)cc2)nnc1SCC(=O)Nc1nc(-c2ccccc2)cs1 16447670 HBJGAPFJMWVJQZ-UHFFFAOYSA-N 496.593 3.781 0 50 JHAA Cc1ccc(-c2nc(CSc3nnc([C@H]4CCCN(S(C)(=O)=O)C4)n3C)cs2)cc1 20394183 OOIPFUTUECTDFD-INIZCTEOSA-N 463.654 3.678 0 50 JHAA O=c1c(=Cc2cn(-c3ccccc3)nc2-c2cccs2)sc2nc(-c3ccncc3)nn12 254288450 JASUIIVBFVAFOM-UHFFFAOYSA-N 454.540 3.675 0 50 JHAA O=C(NCCC1=CCCCC1)C1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1 1158597 UWNBWOYWJOPTDX-UHFFFAOYSA-N 455.418 3.857 0 50 JHAA O=C(c1nn2c(C(F)(F)F)cc(-c3cccs3)nc2c1Br)N1CCOCC1 1196203 IPFLJVVIYNCABX-UHFFFAOYSA-N 461.263 3.712 0 50 JHAA COc1ccc(CCNC(=O)CN(c2ccccc2)S(=O)(=O)c2ccc(Cl)cc2)cc1OC 2818342 KLBAGNBAHBUWGC-UHFFFAOYSA-N 488.993 3.911 0 50 JHAA Cc1ccc(N)cc1S(=O)(=O)Nc1cc(C)c(C)c(NS(=O)(=O)c2cc(N)ccc2C)c1 3832864 SNGNANKVZMTOJX-UHFFFAOYSA-N 474.608 3.686 0 50 JHAA C[C@@H](NC(=O)c1cccnc1)c1nnc2n1CCN(CC(c1ccccc1)c1ccccc1)CC2 12209530 VIJSBQORKMQLKX-OAQYLSRUSA-N 466.589 3.854 0 50 JHAA Cc1ccc(OC[C@H]2C[C@@H](C(=O)NCC[C@@H]3CCCN3C)CN(Cc3ccccc3)C2)cn1 14732470 UGTLLORLKYAYRW-GVAUOCQISA-N 450.627 3.508 0 50 JHAA COCC(=O)Nc1c(C(=O)OC)n(CCc2ccc(OC)cc2)c2ncc(NC3CCC3)cc12 14741870 MOTOZSLOAGZFMI-UHFFFAOYSA-N 466.538 3.624 0 50 JHAA CN(C(=O)c1ccn(C)n1)[C@@H](Cc1ccccc1)C1CCN(C(=O)c2coc3c2C(=O)CCC3)CC1 14956398 IUOQHYRPXXXUET-QHCPKHFHSA-N 488.588 3.768 0 50 JHAA COc1ccccc1Cn1cc(C(=O)NCCOC(C)C)c(=O)c(C(=O)NCCC2=CCCCC2)c1 14987052 SNMCXWUWEKCAJA-UHFFFAOYSA-N 495.620 3.680 0 50 JHAA O=C(c1ccc(C(F)(F)F)cc1)N1CC[C@H]2[C@H](CCCN2C(=O)c2n[nH]c(=O)c3ccccc23)C1 14994095 NPPIGRILIDCTFA-UZLBHIALSA-N 484.478 3.709 0 50 JHAA O=C(NCCC(c1ccccc1)c1ccccc1)[C@@H]1CC12CCN(C(=O)c1ccc[n+]([O-])c1)CC2 14994358 COSLHWBJNQGKBE-SANMLTNESA-N 469.585 3.901 0 50 JHAA COc1ccc(CCNCc2cc3ccc(Cl)cc3nc2N2CCN(C(C)=O)CC2)cc1 19335165 RDJAHGMZOZIYMG-UHFFFAOYSA-N 452.986 3.898 0 50 JHAA O=C(COCC(=O)N1CCn2cccc2[C@H]1c1ccccc1)N1CCn2cccc2[C@@H]1c1ccccc1 219947310 MLRKFRCECMGZSO-RNPORBBMSA-N 494.595 3.870 0 50 JHAA COc1ccc(O[C@@H]2O[C@@H]3CO[C@H](c4ccccc4)O[C@H]3[C@H](OCc3ccccc3)[C@H]2O)cc1 228901909 JQCLKKJUWALUTI-FAXBPMTLSA-N 464.514 3.859 0 50 JHAA in-vitro COCC(=O)N1CCCCOc2cc(ccc2OC)C[C@@H]2[C@H](CC1)c1ccccc1N2C(C)=O 1857703233 YKCFAURIGPKWPI-ISKFKSNPSA-N 466.578 3.794 0 50 JHAA CN(C(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1cnn(-c2ccccc2F)c1)c1ccccc1 1875279561 XKTZVCOFHXNZGA-QHCPKHFHSA-N 478.549 3.564 0 50 JHAA O=C(NCC[C@H]1CN(c2ncnc3n[nH]cc23)c2ccccc21)Nc1cccc(-n2cccn2)c1 1875288310 WLSKMWHYGTUBPZ-KRWDZBQOSA-N 465.521 3.986 0 50 JHAA COc1cc2c(NC3CCN(S(=O)(=O)c4ccc(C)cc4)CC3)ncnc2cc1Br 2325824612 JLXVOSPYHHUOTG-UHFFFAOYSA-N 491.411 3.975 0 50 JHAA COc1ccc(CNC(=O)CN(c2ccc(OC)c(Cl)c2)S(=O)(=O)c2ccccc2)cc1 833383 VHBSJMADFHLZMS-UHFFFAOYSA-N 474.966 3.869 0 50 JHAA Cc1ccccc1OCc1nnc(SCC(=O)Nc2cccc(C(=O)OC(C)C)c2)n1C 1065933 TZDGIHSFELNFNT-UHFFFAOYSA-N 454.552 3.999 0 50 JHAA Cc1cc2c(=O)n(NC(=O)CCn3nc(C(F)(F)F)c(Br)c3C)c(C)nc2s1 2781455 QZNZYWSFVZKTCQ-UHFFFAOYSA-N 478.294 3.521 0 50 JHAA COCCN1C(=O)c2oc3ccc(F)cc3c(=O)c2[C@@H]1c1cc(Br)c(O)c(OC)c1 2851024 HITDETKBXZLMCP-KRWDZBQOSA-N 478.270 3.600 0 50 JHAA COc1ccc(C(=O)NC[C@@H]2Cc3c(F)ccc(-c4nc(C)cnc4C)c3O2)c(OC)c1OC 11783555 LQMAAALHLLWWHR-HNNXBMFYSA-N 467.497 3.659 0 50 JHAA Cc1[nH]c2ccccc2c1CN1CCC([C@]2(c3ccccn3)NC(=O)N(C[C@@H]3CCCO3)C2=O)CC1 11787154 KYTDGDHARSDTDL-RBTNQOKQSA-N 487.604 3.710 0 50 JHAA O=C(CSc1ccccn1)NCCc1nnc(SC[C@H]2CCCO2)n1-c1ccccc1F 12152856 FYMRWZGWSOPSGY-MRXNPFEDSA-N 473.599 3.524 0 50 JHAA O=C1CN(Cc2cnc(-c3ccccc3)s2)C[C@@H](OCc2ccccn2)CN1CC1CCOCC1 14540321 ZQOZQNPGSZAJDC-XMMPIXPASA-N 492.645 3.861 0 50 JHAA CCN1C(=O)N(Cc2cccc(OC)c2)C(=O)C12CCN(C[C@@H](C)Cc1ccc3c(c1)OCO3)CC2 14748196 MAGTXRRGFPBROB-FQEVSTJZSA-N 493.604 3.921 0 50 JHAA Cn1nc(C(=O)NCc2cccs2)c2c1CC[C@@H](N1CCOc3ccc(Cl)cc3C1)C2 14754459 OVOZTYSARRFHRI-QGZVFWFLSA-N 456.999 3.817 0 50 JHAA CC(=O)c1ccc(N2CCN(C(=O)c3cc4n(n3)C[C@H](c3ccc(Cl)cc3)OC4)CC2)cc1 169771893 IYGSFOQBHVKIRS-XMMPIXPASA-N 464.953 3.973 0 50 JHAA Cc1nc(-c2cn3c(n2)-c2ccc(-c4cnn(C(C)(C)C(=O)O)c4)cc2OCC3)n(C(C)C)n1 201490159 DFLUNRVFVAAWSG-UHFFFAOYSA-N 461.526 3.774 0 50 JHAA CCOC(=O)C1=C(C)[C@@]2(Br)[C@@H]3C(=O)N(c4ccc(OC)cc4)C(=O)[C@@H]3[C@@]1(C)[C@H]1C(=O)N(c3ccc(OC)cc3)C(=O)[C@@H]12 239305935 GFMCDCKEXHOBOI-JUHFQSEOSA-N 637.483 3.662 0 50 JHAA COc1ccc([C@H](CNC(=O)C[C@H]2NC(=O)c3ccccc3NC2=O)c2c[nH]c3ccccc23)cc1 886025396 MKUWUSVTJAIPBC-SQJMNOBHSA-N 482.540 3.565 0 50 JHAA Cc1c(-c2ccccc2)oc2c(C(=O)NCCN3C[C@@H]4C[C@H](C3)Cn3c4cccc3=O)cccc2c1=O 888090700 OSEBXRFSJMCFFP-IRLDBZIGSA-N 495.579 3.779 0 50 JHAA CCOC(=O)c1c(NC(=O)COC(=O)c2cc(F)ccc2-c2ccccc2)sc(C(N)=O)c1C 2325717722 CONMJRQNLAJDHT-UHFFFAOYSA-N 484.505 3.934 0 50 JHAA CN=c1cc(-c2noc(Cc3ccc(S(=O)(=O)N4CCCCC4)cc3)n2)c2ccccc2[nH]1 2325850088 LPMHYTUGBFLYFS-UHFFFAOYSA-N 463.563 3.514 0 50 JHAA COc1ccc(CNC(=O)CN(CCc2ccccc2)S(=O)(=O)c2ccc(Cl)cc2)cc1 1163834 GBTSLPHIIAEEQO-UHFFFAOYSA-N 472.994 3.898 0 50 JHAA CN(CCc1ccccn1)C(=O)c1cnn(-c2nccc(-c3ccc4c(c3)OCO4)n2)c1C1CC1 12151861 YKFLOOUQAOQSEG-UHFFFAOYSA-N 468.517 3.645 0 50 JHAA CCCn1nc(C(=O)N2CCSCC2)c2c1CC[C@@H](N1CCN(c3ccccc3OCC)CC1)C2 14542223 PSMCQCUFJHEMRU-OAQYLSRUSA-N 497.709 3.560 0 50 JHAA COCc1ccc(CN2CCC3(CC2)C(=O)N(Cc2ccccn2)C(=O)N3CCc2ccccc2)o1 14749008 STULOVADBWNRNM-UHFFFAOYSA-N 488.588 3.863 0 50 JHAA COC(=O)c1cc(CNC(=O)[C@@H]2C[C@@H]3C=C[C@H]2C3)cc(NS(=O)(=O)c2ccccc2Cl)c1 15070122 UCKCESPPDGPTDM-SIXWZSSISA-N 474.966 3.756 0 50 JHAA CCOc1ccccc1N1CCN(Cc2ccc(C(=O)N[C@H](C)c3cccs3)c(=O)[nH]2)CC1 19800190 OXCIZGBDVMSSOW-GOSISDBHSA-N 466.607 3.648 0 50 JHAA COc1c(I)cc(I)cc1I 116448328 HLRLRKWYERBJCY-UHFFFAOYSA-N 485.828 3.509 0 50 JHAA O=C1[C@H]2[C@@H]3C=C[C@H]([C@H]2C(=O)N1c1cccc(Cl)c1)[C@H]1C(=O)N(c2cccc(Cl)c2)C(=O)[C@H]31 245326469 KQWLFFVSDSKMKL-RKGSWTEASA-N 467.308 3.721 0 50 JHAA COc1cc([C@H](CC(=O)Nc2ccc3c(c2)OCO3)c2c(O)cc(C)oc2=O)cc(OC)c1OC 253471727 YEUKOLGWZMHNRO-INIZCTEOSA-N 483.473 3.569 0 50 JHAA Cc1cc(=NC(=O)c2ccc3c(c2)C[C@@H](c2ccccc2)OC3=O)nc2nc(C(F)(F)F)[nH]n12 824067000 YVOZVTZFFCAQQS-KRWDZBQOSA-N 467.407 3.580 0 50 JHAA C[C@]1(c2cccc(CNC(=O)N3CCC(c4nc5cc(Cl)ccc5o4)CC3)c2)NC(=O)NC1=O 1338275494 CKTSXRDDVNHTGB-XMMPIXPASA-N 481.940 3.625 0 50 JHAA O=C(c1cccc2ccccc12)N1CCC(C(=O)N2CCN(C(=O)c3n[nH]c4ccccc34)CC2)CC1 1875252319 PNIZAVIXTWCIJN-UHFFFAOYSA-N 495.583 3.553 0 50 JHAA O=C1CCc2cc(S(=O)(=O)N[C@@H]3CN(Cc4ccccc4)C[C@H]3c3ccc(F)cc3)ccc2N1 1875308885 GBLBTJJPYBRKLV-UKILVPOCSA-N 479.577 3.657 0 50 JHAA O=C1CC[C@@H](N2Cc3cc(NC(=O)NC4(Cc5ccc(Cl)cc5)CCCC4)ccc3C2=O)C(=O)N1 2325898265 YPUUYNOIHLXJHY-OAQYLSRUSA-N 494.979 3.778 0 50 JHAA COc1ccc(N(CC(=O)Nc2cccc(C(C)=O)c2)S(=O)(=O)c2ccc(NC(C)=O)cc2)cc1 833271 GDSSEIDWDSWTFM-UHFFFAOYSA-N 495.557 3.690 0 50 JHAA CC(=O)CC(C)(C)S(=O)(=O)c1cccc2c(S(=O)(=O)C(C)(C)CC(C)=O)cccc12 859525 BNLJGEMDGVNDLN-UHFFFAOYSA-N 452.594 3.903 0 50 JHAA COc1ccc([C@H]2NC(=S)NC(C)=C2C(=O)Nc2cc(OC)c(Cl)cc2OC)c(OC)c1 1060407 IOKRDLYIXFWDBV-HXUWFJFHSA-N 477.970 3.806 0 50 JHAA C[C@@H](C(=O)Nc1ccc(I)cc1)N(c1ccc(Cl)cc1)S(C)(=O)=O 1111091 ULDVVODMTPXZHY-NSHDSACASA-N 478.739 3.738 0 50 JHAA CCOc1ccc(C(=O)NC(=S)Nc2cc(C(=O)O)ccc2OC)cc1Br 1160112 RIVPXRMWOJLEPI-UHFFFAOYSA-N 453.314 3.681 0 50 JHAA O=C(COc1ccc2ccccc2c1)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1 2760652 YCHWRPVYWLVDCX-UHFFFAOYSA-N 460.555 3.905 0 50 JHAA Cc1ccc(N([C@H](C)C(=O)Nc2ccc(I)cc2C)S(C)(=O)=O)cc1 2884160 HNWHEXNTLHHCJJ-CQSZACIVSA-N 472.348 3.701 0 50 JHAA CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(Br)s3)c(=O)n2[C@@H]1c1cccs1 6489291 IPMXXGCVAWTKDN-LRFDDAOPSA-N 495.445 3.684 0 50 JHAA COc1ccc(C[C@]2(CCC(=O)N3CCN(c4cccc(C)c4C)CC3)CCC(=O)N2)c(F)c1 11790426 NAMOMUCPBVXYPT-HHHXNRCGSA-N 467.585 3.771 0 50 JHAA Cc1nc2ccc(C(=O)NC[C@H]3CCC4(CCN(C(=O)Cc5ccccc5)CC4)O3)cc2nc1C 11881680 MVVYIPWPJCWRJR-HSZRJFAPSA-N 472.589 3.759 0 50 JHAA O=C(c1ccccc1)N1CCC([C@]2(c3ccccn3)NC(=O)N(CCc3cccs3)C2=O)CC1 12206182 AGQRNNWUEHRPRD-AREMUKBSSA-N 474.586 3.685 0 50 JHAA Cc1cc(C)c(C(=O)N2CCc3c(c(C(=O)NCc4ccccn4)nn3CCc3ccccc3)C2)[nH]1 14541765 RRRDMLNONHITQZ-UHFFFAOYSA-N 482.588 3.594 0 50 JHAA COc1ccc(/C=C(/NC(=O)c2ccccc2)C(=O)NCCC(=O)OCc2ccccc2)cc1 22238472 ZTAURUIGZCVMSW-HKOYGPOVSA-N 458.514 3.716 0 50 JHAA O=C(COC(=O)C1CCC(N2C(=O)[C@H]3[C@H]4C=C[C@@H]([C@H]5C[C@H]54)[C@H]3C2=O)CC1)c1ccc(Br)cc1 239164955 NFLDAJHSKHCKHK-KGMMRGTOSA-N 512.400 3.787 0 50 JHAA C[C@H](c1nc(-c2cccc(C(F)(F)F)c2)no1)N1CCN(C(=O)[C@H]2Cc3ccccc3O2)CC1 485310782 GIQVUMYXBNLBIK-FOIQADDNSA-N 472.467 3.964 0 50 JHAA CN1CCN(Cc2nc3ccc(NC(=O)c4csc(COc5ccccc5)n4)cc3[nH]2)CC1 2325879892 LMWOOXHNWFOJCY-UHFFFAOYSA-N 462.579 3.598 0 50 JHAA CCOc1ccc(N(CC(=O)Nc2ccccc2C(N)=O)S(=O)(=O)c2ccc(SC)cc2)cc1 2815107 RRUJKWKSZGFGQS-UHFFFAOYSA-N 499.614 3.740 0 50 JHAA CSc1ccc(CCNC(=O)[C@H](C)n2nc(C)c3c(C)n(-c4ccccc4)nc3c2=O)cc1 8593730 FKRYSSMPQXPDGW-SFHVURJKSA-N 461.591 3.841 0 50 JHAA CCOC(=O)[C@@H]1C(=O)C[C@](C)(O)[C@@H](C(=O)OCC)[C@H]1c1cn(Cc2ccccc2)c2ccccc12 8695417 LTAHXIJYWLUUQV-FQJHJXCSSA-N 477.557 3.856 0 50 JHAA COc1ccc([C@H](CC(=O)O)NC(=O)c2cc3cc(Br)ccc3oc2=O)cc1OC 8868759 AWDUKUWRHUOKBF-HNNXBMFYSA-N 476.279 3.519 0 50 JHAA CCn1c(-c2cccc(OC)c2)nc2cc(NC(C)=O)cc(C(=O)N3CCC[C@@H](OC)C3)c21 11910634 UEYAINMBCMJKDV-HXUWFJFHSA-N 450.539 3.941 0 50 JHAA Cc1ccc(C)c(CN2CCC([C@@]3(c4ccccn4)NC(=O)N(C[C@@H]4CCCO4)C3=O)CC2)c1 11996352 GTMVPSFAOZNCTJ-HOFKKMOUSA-N 462.594 3.537 0 50 JHAA COc1ccccc1[C@]1(CC(=O)N2CCC[C@@H]2c2nc3ccccc3s2)CC(=O)N(C)C1=O 12038412 OTJYXZFDGRYGHP-IQGLISFBSA-N 463.559 3.685 0 50 JHAA CN(CCO)C(=O)c1cn(C2CCN(Cc3cccc(Oc4ccc(Cl)cc4)c3)CC2)nn1 12280112 IPMNUPGACIZEMF-UHFFFAOYSA-N 469.973 3.625 0 50 JHAA CC(C)c1nc(C(=O)N2CC(=O)N(Cc3ccccc3)C[C@@H](OCc3cccnc3)C2)cs1 14531407 OGXHTHZSLXNUCS-OAQYLSRUSA-N 464.591 3.732 0 50 JHAA Cc1noc(C)c1CC(=O)N1CCc2c(cnc(C)c2CNC(=O)c2cc3ccccc3[nH]2)C1 19633669 XDQWGEULZWAVIM-UHFFFAOYSA-N 457.534 3.534 0 50 JHAA Oc1c([C@@H](c2ccc(Br)cc2)N2CCOCC2)sc2nc(-c3ccco3)nn12 22852088 SIFVSOCWLVYJOI-OAHLLOKOSA-N 461.341 3.941 0 50 JHAA O=C(COc1ccccc1)N1CCCN(c2cc(-c3ccc(Br)cc3)n[nH]2)CC1 169753058 PDUUCOKCYNONLT-UHFFFAOYSA-N 455.356 3.957 0 50 JHAA Cc1cc(NC(=O)CN2C(=O)N[C@@H](c3ccccc3Cl)C3=C2COC3=O)ccc1Br 169764772 DPKOQBRNBUZAIE-IBGZPJMESA-N 490.741 3.927 0 50 JHAA O=C(Nc1nn(Cc2ccc(Cl)cc2)cc1Br)[C@H]1[C@H]2C=C[C@@H](C2)[C@H]1C(=O)O 226611433 VXRCLORIPTYVJG-GVAFMPQTSA-N 450.720 3.809 0 50 JHAA Cc1ccc([C@@H](NC(=O)CN(Cc2ccco2)[C@H]2CCS(=O)(=O)C2)c2cccs2)cc1 239367416 AISCBAZAXSQXMR-WMZHIEFXSA-N 458.605 3.544 0 50 JHAA COc1cc(Cl)c(C)cc1N1C(=O)[C@@H]2[C@@H]3CCCN3[C@@]3(C(=O)Nc4c3ccc(C)c4C)[C@H]2C1=O 248342853 YWKFYZTUKJPRKV-FVUXPIOYSA-N 479.964 3.705 0 50 JHAA CN1C[C@H](S(=O)(=O)c2ccccc2)C(S(=O)(=O)c2ccccc2)=C[C@@H]1c1ccccc1 252509409 YNAPHZNHYCSQSJ-VWNXMTODSA-N 453.585 3.873 0 50 JHAA CC(C)c1ncc(Br)c(N2CC[C@H](NC(=O)c3[nH]c4ccccc4c3Cl)[C@H](O)C2)n1 1875330079 LTYATVPOFGKYQR-JKSUJKDBSA-N 492.805 3.867 0 50 JHAA CC(C)(C)OC(=O)NCc1nc(C(=O)Nc2ccc(-n3nnc4ccccc43)cc2)c(N)s1 1875352997 SUSQUCOIMHXCAU-UHFFFAOYSA-N 465.539 3.736 0 50 JHAA COC(=O)c1cc(NC(=S)NC(=O)[C@H](C)Oc2ccc(Cl)cc2Cl)cc(C(=O)OC)c1 1123130 KYKHETSBWLNXPO-JTQLQIEISA-N 485.345 3.847 0 50 JHAA CCOc1cc([C@@H]2NC(=S)NC(C)=C2C(=O)NCc2ccccc2)c(Br)cc1O 1125607 YYXRHTXZAKIELF-IBGZPJMESA-N 476.396 3.663 0 50 JHAA CC(=O)c1ccc(NC(=O)c2cc(S(=O)(=O)NC[C@@H]3CCCO3)c(Cl)cc2Cl)cc1 1424444 ZUYJUNVXULRMNQ-HNNXBMFYSA-N 471.362 3.906 0 50 JHAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3F)c(=O)n2[C@H]1c1ccc(Cl)cc1 2262047 JFMJKQIOKKAYGF-SQWSFHKJSA-N 456.926 3.591 0 50 JHAA O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)OCc1ccccc1 5706809 XPJAHPOAFDDPPF-DQEYMECFSA-N 485.540 3.818 0 50 JHAA in-vitro COc1ccc(CNC(=O)Cn2ccc3cc(S(=O)(=O)N4CCCCCC4)ccc32)c(OC)c1 8593246 TZOWXKSKWZELHC-UHFFFAOYSA-N 485.606 3.540 0 50 JHAA COc1ccc(F)c(C[C@@]2(CCC(=O)N3CCCN(Cc4ccccc4F)CC3)CCC(=O)N2)c1 11872829 REHWJZAJIFEIIG-MHZLTWQESA-N 485.575 3.679 0 50 JHAA COc1ccc([C@@]2(CC(=O)N3CCC[C@H](COc4ccccc4F)C3)CC(=O)N(C3CC3)C2=O)cc1 11881192 GYYFMXBIJOYIJU-HMILPKGGSA-N 494.563 3.701 0 50 JHAA COc1ccc(S[C@@H]2C[C@@H](C(=O)NCc3cn4ccccc4n3)N(Cc3ccco3)C2)cc1 12055271 ZCTUGQZHZLWZHN-PKTZIBPZSA-N 462.575 3.988 0 50 JHAA CN1CCC[C@@H]1CCNC(=O)[C@@H]1C[C@H](COc2cccc(F)c2)CN(CCc2ccccc2)C1 14535792 DVFJAJCPWPIRPT-BFLUCZKCSA-N 467.629 3.986 0 50 JHAA Cc1ccc(S(=O)(=O)N(CC(=O)N2CCN(c3ccccc3)CC2)c2ccc(F)cc2)cc1 15821500 OQSLTVGRHUFBMX-UHFFFAOYSA-N 467.566 3.678 0 50 JHAA O=C(CN1N=N[C@@H]2C(=O)N(c3ccc(Cl)cc3Cl)C(=O)[C@@H]21)Nc1ccc(Cl)cc1 18166071 SATMQKXJAPUZDC-JKSUJKDBSA-N 452.685 3.579 0 50 JHAA OCCN(Cc1ccccc1)c1ncnc2c1sc1nc(N3CCOCC3)c3c(c12)CCCC3 20082927 PCFSKQCWFSXXTE-UHFFFAOYSA-N 475.618 3.954 0 50 JHAA O=C1CC[C@](c2ccccc2)(C2CCN(Cc3ccc(I)cc3)CC2)C(=O)N1 26006223 WJLRTFJPHDSXAF-QHCPKHFHSA-N 488.369 3.878 0 50 JHAA CN1CCN(c2ccc(NC(=O)c3ccccc3N(Cc3ccccc3)S(C)(=O)=O)cc2)CC1 67622291 FJBHRFLHNUGVKU-UHFFFAOYSA-N 478.618 3.657 0 50 JHAA C[C@H]1C[C@@H](C)CN(S(=O)(=O)c2cccc(C(=O)N[C@H](c3ccccc3F)c3nccn3C)c2)C1 229631244 ANZCBYPSOMXLHN-IEGUWTFLSA-N 484.597 3.745 0 50 JHAA Cc1ccc2c(c1C)NC(=O)[C@@]21[C@@H]2C(=O)N(c3ccc(F)c(Cl)c3)C(=O)[C@H]2[C@H]2CCCN21 248332816 JJHRXZGFKLPUEV-RAZUEPIFSA-N 453.901 3.527 0 50 JHAA CCn1cc(C(=O)N2CCCC3=C[C@H]4C[C@@H](CN5CCCC[C@@H]45)[C@@H]32)c(=O)c2cc3c(cc21)OCO3 252515126 HJDYTPQRSBDNJD-CTZDUNKTSA-N 475.589 3.785 0 50 JHAA biogenic CC(C)[C@@H](NC(=O)CC[C@H]1NC(=O)c2ccccc2NC1=O)c1nc2ccccc2n1C(C)C 334162001 MBYSLJMFXQYDKZ-NFBKMPQASA-N 461.566 3.961 0 50 JHAA COc1ccc(-c2oc3c(c(C)cc4oc(=O)cc(C)c43)c2CC(=O)NCCNC(C)=O)cc1 1857526502 JTSHJFPFKYTIRJ-UHFFFAOYSA-N 462.502 3.626 0 50 JHAA Cc1ccc2[nH]c(C(=O)N3CC[C@H]([C@@H]4CCCN4C(=O)c4cnc5n[nH]c(C)c5c4)C3)cc2c1 2332239515 BJTAVENOVFUAAR-SBUREZEXSA-N 456.550 3.823 0 50 JHAA CCOC(=O)CSc1nc2ccc(I)cc2c(=O)n1-c1cccc(C)c1 1109332 GVOWMQIGXKKLAA-UHFFFAOYSA-N 480.327 3.954 0 50 JHAA COc1ccc(-n2c(CNC(=O)Cc3csc(-c4ccccc4)n3)nnc2SC)cc1 11880437 VFDBDWNMUPWZSQ-UHFFFAOYSA-N 451.577 3.980 0 50 JHAA Cc1csc([C@@H](C)N(C)C(=O)C[C@]2(c3ccccc3)CC(=O)N(Cc3ccncc3)C2=O)n1 11913700 ZFHHABHLDKJFIF-IQGLISFBSA-N 462.575 3.653 0 50 JHAA O=C1C[C@@](CC(=O)N2CCCC[C@@H]2c2nccs2)(c2ccccc2)C(=O)N1CCc1ccccn1 12210022 VLTPCNKDDWSNBS-AMGIVPHBSA-N 488.613 3.921 0 50 JHAA O=S(=O)(Nc1ccc(N2CCC(NCCOc3cccnc3)CC2)cc1)c1ccccc1 12217591 RCDQUOBYGMHWGX-UHFFFAOYSA-N 452.580 3.520 0 50 JHAA O=C(O)/C=C/C(=O)N(CC12CC3CC(CC(C3)C1)C2)[C@H]1CC(=O)N(c2cccc(Cl)c2)C1=O 12428723 XYQVVBNCEUNHOJ-QDCSVDQLSA-N 470.953 3.658 0 50 JHAA COc1cccc(CO[C@@H]2CN(Cc3ccc(NC(C)=O)s3)CC(=O)N(Cc3ccccn3)C2)c1 14543097 WXHRMCAVLFQBER-HSZRJFAPSA-N 494.617 3.540 0 50 JHAA CCN(CC)C(=O)[C@@H]1CCCN(Cc2ccc3c(c2)CN(Cc2ccc(C(=O)OC)cc2)CCO3)C1 14992756 VTQIDNVPEJRDGH-RUZDIDTESA-N 493.648 3.948 0 50 JHAA CCC[C@H](NC(=O)/C(=C\c1cccc(Br)c1)NC(=O)c1ccc(C)cc1)C(=O)O 15821615 BGOLFVZCYFVQHY-DYGKOUCMSA-N 459.340 3.898 0 50 JHAA CCOC(=O)COc1c(Cl)cc([C@@H]2NC(=O)NC(C)=C2C(=O)Nc2ccccc2)cc1OCC 16361241 MBUGDGZHGZPTNI-NRFANRHFSA-N 487.940 3.947 0 50 JHAA O=C1CC[C@](CCC(=O)N2CCC3(C=Cc4ccccc43)CC2)(Cc2ccc3c(c2)OCO3)N1 20271936 NAQUKGJODMBYSQ-NDEPHWFRSA-N 458.558 3.974 0 50 JHAA CCOc1cc(N2CCC(O)CC2)ccc1Nc1ncc2c(n1)N(C)c1ccccc1C(=O)N2C 64633932 QAPAJIZPZGWAND-UHFFFAOYSA-N 474.565 3.938 0 50 JHAA in-vitro Cc1cccc(N2C[C@H](C(=O)Oc3cccc(N4C(=O)[C@H]5C[C@H](C)CC[C@H]5C4=O)c3)CC2=O)c1 226402319 HPVLVWRGINXZCD-GGILJOMBSA-N 460.530 3.879 0 50 JHAA C[C@@H](C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1)N1CCC[C@H]1c1ccc2c(c1)OCCCO2 239619605 BFSJIIWANGMALR-CVDCTZTESA-N 499.633 3.797 0 50 JHAA CC(C)CC[C@]1(C2CCN(C(=O)[C@H]3C[C@H]4C=C[C@@H]3C4)CC2)NC(=O)N(Cc2ccccn2)C1=O 1565510628 NJMFJQJKQPNFPG-GPFLZOHQSA-N 464.610 3.759 0 50 JHAA C[C@@H](OC(=O)c1c2c(nc3ccccc13)/C(=C\c1ccco1)CC2)C(=O)N(C)[C@H]1CCS(=O)(=O)C1 1776002218 BERVVJXTJMAQCI-VJTAPPRESA-N 494.569 3.505 0 50 JHAA CC(C)(C)OC(=O)N[C@@H](Cc1cccs1)C(=O)N[C@H](CC(N)=O)c1cccc(Cl)c1 1857531548 QWRUKJJQTUZNPU-SJORKVTESA-N 451.976 3.570 0 50 JHAA O=C(NC[C@@H](c1cccc(F)c1)N1CCOCC1)c1csc(=Nc2cc(F)cc(F)c2)[nH]1 1875329072 CIBJNYUKJHKUOR-FQEVSTJZSA-N 462.497 3.529 0 50 JHAA COc1ccccc1N(C[C@H](O)Cn1c(C)nc2ccccc21)S(=O)(=O)c1ccccc1 895700 KZVDFWRQJKWYMU-LJQANCHMSA-N 451.548 3.610 0 50 JHAA O=C(C[C@]1(O)C(=O)N(CCc2ccccc2)c2ccc(Br)cc21)c1ccncc1 1077978 SGQMSAVCVVEPBI-HSZRJFAPSA-N 451.320 3.894 0 50 JHAA CCCCNC(=O)/C(=C/c1ccc(OC)cc1)NC(=O)c1ccc(I)cc1 2816917 FHXOOJMXIXTTQN-RGEXLXHISA-N 478.330 3.987 0 50 JHAA CCOC(=O)c1sc(NC(=S)NC(=O)c2ccc(OC)cc2)c(C(=O)OCC)c1C 2996722 ARDAVCFOWDVPNZ-UHFFFAOYSA-N 450.538 3.545 0 50 JHAA COc1ccc(COC(=O)C2=C(C)NC(=O)C[C@H]2c2cc3c(cc2Br)OCO3)cc1 9559857 NBQRFVMGURUYAT-INIZCTEOSA-N 474.307 3.807 0 50 JHAA Cc1cccc(C(=O)N2CCC([C@@]3(Cc4ccc(F)cc4)NC(=O)N([C@@H]4CCOC4)C3=O)CC2)c1C 11783128 MLQVKPYRKOMSGQ-QDPGVEIFSA-N 493.579 3.617 0 50 JHAA COCCN1C(=O)C[C@@](CC(=O)N(C)Cc2ccccc2C(F)(F)F)(c2ccccc2F)C1=O 12002798 FKINMGFKOCSXCP-QHCPKHFHSA-N 480.458 3.536 0 50 JHAA CCc1ccc(CN2CCC([C@@]3(CC)NC(=O)N(C[C@H]4COc5ccccc5O4)C3=O)CC2)o1 12003565 RJVJVBNBJJWFIO-HFZDXXHNSA-N 467.566 3.595 0 50 JHAA O=C(c1ccc(N2CCC(NCCc3cnn(-c4ccccc4)c3)CC2)cc1)N1CCC[C@H](CO)C1 12508635 HUORXBWCEZXSSM-DEOSSOPVSA-N 487.648 3.518 0 50 JHAA COC(=O)CCSCC(=O)N1N=C(c2ccc(OC)cc2)C[C@@H]1c1cccc(OC)c1OC 13144864 ARHPGMIBYUXACE-HXUWFJFHSA-N 472.563 3.686 0 50 JHAA COC(=O)c1c(OCCc2scnc2C)cc(=O)n2c1CCN(Cc1c[nH]c3ccccc13)CC2 14993387 VAEDEWSMFLCYRG-UHFFFAOYSA-N 492.601 3.561 0 50 JHAA CNC(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCOCC3)cc2OC)ncc1Cl 20148986 UYJNQQDJUOUFQJ-UHFFFAOYSA-N 468.945 3.822 0 50 JHAA in-vivo COCCNC(=O)[C@@H]1C[C@H](NCc2ccccc2C(F)(F)F)CN1Cc1ccccc1Cl 23362424 CKFHECHJBIAEMP-RXVVDRJESA-N 469.935 3.854 0 50 JHAA COc1ccc(-c2n[nH]c(C)c2CC(=O)N[C@H](CCSC)c2nnc3ccccn23)cc1 206251863 JUDMRSGYVGGULG-LJQANCHMSA-N 450.568 3.590 0 50 JHAA CC(=O)N1CC2=Nc3cccc4c3c(cn4C)[C@H](c3cc4cccc5c4n(c3=O)CC5)C2=C1O 888089523 KIPAGKFVMNLFEI-QFIPXVFZSA-N 450.498 3.899 0 50 JHAA Cn1c(C(=O)N2CCCNC(=O)CC[C@H](c3ccccc3)CCNC(=O)C2)ccc1-c1ccccc1 1875239823 AOEMSDMWUYDNBE-QHCPKHFHSA-N 486.616 3.725 0 50 JHAA O=C(N[C@H](c1ccccc1)c1ccc(Br)cc1F)[C@@H]1Nc2ccccc2S(=O)(=O)N1 2325876971 GDTPSJQYZLYKNH-WOJBJXKFSA-N 490.354 3.524 0 50 JHAA Cc1cc(Cl)ccc1NC(=O)Cn1cnc2ccc(I)cc2c1=O 638886 VCNXNKWMZRRMDC-UHFFFAOYSA-N 453.667 3.602 0 50 JHAA O=C(CN(Cc1ccc(Cl)cc1Cl)S(=O)(=O)c1ccc(Cl)cc1)N1CCOCC1 1132092 VIOWQGOUWZZFNS-UHFFFAOYSA-N 477.797 3.697 0 50 JHAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3c[nH]c4ccccc34)c(=O)n2[C@H]1c1ccccc1Cl 2916051 NZQKZPJVCMCVAA-AFHVAHMMSA-N 477.973 3.933 0 50 JHAA Cc1cccc(N2CCN(C(=O)[C@H](NS(=O)(=O)c3cccs3)c3ccccc3)CC2)c1C 4787689 JYFRMVHPDHESGQ-HSZRJFAPSA-N 469.632 3.733 0 50 JHAA COc1cccc(CN2C(=O)c3cccc(N4CCN(C(=O)c5ccccc5C)CC4)c3C2=O)c1OC 11790884 YCMMKDXUARMMPM-UHFFFAOYSA-N 499.567 3.771 0 50 JHAA COc1ccc(C(=O)NC[C@@H]2Cc3cc(F)cc(-c4nc(C)cnc4C)c3O2)c(OC)c1OC 12080269 LTPDBHFRMNGFDZ-KRWDZBQOSA-N 467.497 3.659 0 50 JHAA COc1cc(OC)c([C@H]2CCN(C)C[C@@H]2OC(C)=O)c(O)c1CC(=O)c1ccccc1Cl 214472768 MNRRZAZKIYFDBG-AOMKIAJQSA-N 461.942 3.839 0 50 JHAA COc1ccc([C@H]2CC(c3cccc(NS(C)(=O)=O)c3)=NN2S(=O)(=O)c2ccccc2C)cc1 240707802 HQPQHCBGRMUOSP-HSZRJFAPSA-N 499.614 3.915 0 50 JHAA C[C@@H]1N[C@]2(C(=O)N(C/C=C\c3ccccc3)c3ccccc32)[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]12 247961919 OURVWVSOGZDWRJ-VQSRXWQGSA-N 477.564 3.735 0 50 JHAA Cc1nn(Cc2ccccc2)c(C)c1[C@@H]1COCCN1C(=O)CNC(=O)c1c(F)cccc1Cl 1875309397 NXYYWUUXCMQBGI-NRFANRHFSA-N 484.959 3.671 0 50 JHAA COc1cccc(C[C@H](NC(=O)OC(C)(C)C)C(=O)NC[C@@H](CO)c2ccc(Cl)cc2)c1 1875318575 UOVROQNVLYYBNV-RXVVDRJESA-N 462.974 3.677 0 50 JHAA CS(=O)(=O)N(CC(=O)Nc1ccc(Oc2ccccc2)cc1)c1ccc2c(c1)OCCO2 1108269 CEVMEUJDPPOOOE-UHFFFAOYSA-N 454.504 3.655 0 50 JHAA O=C(CN(c1ccc(Cl)cc1Cl)S(=O)(=O)c1ccccc1)NCc1cccnc1 1171225 VGXDMLXCZIFVOZ-UHFFFAOYSA-N 450.347 3.900 0 50 JHAA COC(=O)C1=CN(CCOC23CC4CC(CC(C4)C2)C3)C=C(C(=O)OC)C1c1ccc(OC)c(O)c1 8869825 CIDXKVYQTHMMOJ-UHFFFAOYSA-N 497.588 3.899 0 50 JHAA CCN1C(=O)C[C@@](CC(=O)N(CC2CCC2)C[C@@H]2CCCO2)(c2cccc(C(F)(F)F)c2)C1=O 11841773 DBBHQDQHLCTPLP-RDPSFJRHSA-N 480.527 3.920 0 50 JHAA O=C(NC[C@H]1CCCO1)c1cc2cc(C3(O)CCN(Cc4ccc5c(c4)OCO5)CC3)ccc2o1 12037329 QRQBZTCKTWHYHZ-OAQYLSRUSA-N 478.545 3.554 0 50 JHAA CCOC(=O)c1ccc(NC(=O)CCNC(=O)c2ccccc2NC(=O)c2ccc(OC)cc2)cc1 13633727 RGZBEFJLIKVGHU-UHFFFAOYSA-N 489.528 3.883 0 50 JHAA CCOC(=O)c1ccc(NC(=O)CSc2nc(N3CCCCC3)nc(N3CCCCC3)n2)cc1 13839493 JTYYQTGRFJCPPB-UHFFFAOYSA-N 484.626 3.760 0 50 JHAA CCN(CC)[C@H]1CCN(C(=O)c2cnn(-c3nccc(-c4ccccc4OC)n3)c2C2CC2)C1 14882229 PRFVGELRDCFHPI-IBGZPJMESA-N 460.582 3.772 0 50 JHAA CN(Cc1cccc2cnccc12)C(=O)Cn1cc(NC(=O)CCC(=O)c2ccccc2)cn1 14994858 UPXWLFOOUMIJQH-UHFFFAOYSA-N 455.518 3.692 0 50 JHAA O=C(NCCCN1CCOCC1)c1cc2nc(-c3ccc(Cl)cc3)cc(C(F)(F)F)n2n1 19773757 JWQUZKLOUJQVPN-UHFFFAOYSA-N 467.879 3.521 0 50 JHAA CCC(CC)C(=O)N1CCC(Oc2cccc(CN3CCN(c4ncccn4)CC3)c2)CC1 20906430 GDETXLXULQQPAE-UHFFFAOYSA-N 451.615 3.605 0 50 JHAA COC(=O)c1nc(NC(=O)Cc2ccc3c(c2)OCCCO3)sc1-c1ccccc1OC 170622257 AFYAEWOMIBLHHQ-UHFFFAOYSA-N 454.504 3.948 0 50 JHAA Cc1c(NC(=O)[C@H](C)N2C(=O)[C@H]3[C@H]4C=C[C@@H]([C@H]5C[C@H]54)[C@H]3C2=O)ccc(Br)c1Cl 239235466 WAPIPHODRJVCDQ-MTRMMICZSA-N 463.759 3.791 0 50 JHAA Cc1nc(N2CCC[C@@H](NCC[C@@H]3COc4ccccc4O3)CC2)nc2cc(S(C)(=O)=O)ccc12 299800118 VXXARUCJPKAVGF-WOJBJXKFSA-N 496.633 3.520 0 50 JHAA CC(C)c1cc(C(=O)N2CCCC(=O)N3CCCC[C@H]3CCc3cccc(c3)OCC2)nc(=N)[nH]1 1857698950 BPEQPIVLHHMPGS-NRFANRHFSA-N 479.625 3.641 0 50 JHAA CS(=O)(=O)Nc1ccc(S(=O)(=O)N[C@H](c2ccccc2)c2ccc(Cl)cc2)cc1F 1875327255 RQRDVOQDSIDYLY-HXUWFJFHSA-N 468.959 3.919 0 50 JHAA Cc1ccc(S(=O)(=O)N2C[C@H](O)C[C@@H]2C(=O)N[C@@H](C)c2ccc(-c3ccccc3)cc2)cc1 1875337425 UKCWIDBBTCZCDE-DNVKUUNQSA-N 464.587 3.663 0 50 JHAA CN(C)C[C@H](C(=O)N1CCCC[C@H](Cn2cc(-c3cccc(F)c3C(=O)O)nn2)C1)c1ccccc1 1875355573 MZQQCPMVJLEBQE-UGKGYDQZSA-N 493.583 3.757 0 50 JHAA CSc1cc(C(=O)N2CCC3(CC2)CN(C(=O)c2cc(F)cc4cccnc24)C3)ccn1 1875383075 FUYMPEWNJIQPSD-UHFFFAOYSA-N 450.539 3.869 0 50 JHAA Cc1nc(-c2ccc(C(F)(F)F)cc2)sc1-c1cc[nH]c(=NCCC[C@H](N)C(=O)O)n1 2060314904 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COCCn1cc(CCCC(=O)Nc2ccc3c(c2)C(=O)N2CCC[C@@H]2C(=O)N3)c2ccccc21 206255055 XLRKJIMBPRVZQJ-XMMPIXPASA-N 474.561 3.806 0 50 JHAA Cn1cc(C[C@H](NC(=O)OC(C)(C)C)C(=O)Nc2ccc3c(c2)OCC(=O)N3)c2ccccc21 263587033 BFUKYDRSMDBHGK-IBGZPJMESA-N 464.522 3.584 0 50 JHAA Cc1cc(NC(=O)CC2(N3Cc4ccccc4C3=O)CCN(Cc3ccccc3)CC2)nn1C 1775968450 GLULXMPTSXCVGR-UHFFFAOYSA-N 457.578 3.748 0 50 JHAA Cc1cc(Br)cc(C)c1N1CCC[C@H](NC(=O)[C@@H](Cc2ccccc2)n2cnnn2)C1 2325829970 XCHNYSPCVDRMIZ-LEWJYISDSA-N 483.414 3.621 0 50 JHAA CC(C)(Cc1cccc(Br)c1)NS(=O)(=O)c1c(C(=O)O)ccc2ncccc12 2325877299 OCMSKWUWYDCAHI-UHFFFAOYSA-N 463.353 3.995 0 50 JHAA COc1ccc(CCNC(=O)C[C@H]2Sc3ccc(C(F)(F)F)cc3NC2=O)cc1OC 955338 XYXNUAHTTLZWPA-GOSISDBHSA-N 454.470 3.884 0 50 JHAA COc1ccc([C@@H]2C[C@@H](C(F)(F)F)n3ncc(C(=O)N(C)Cc4cn(C)nc4C)c3N2)cc1OC 2755727 NVXWVKQCMACBHV-PXNSSMCTSA-N 492.502 3.875 0 50 JHAA CCOc1ccc(N2C[C@@H](C(=O)Nc3ccccc3I)CC2=O)cc1 8922807 SRURNRAZCZWRTP-ZDUSSCGKSA-N 450.276 3.682 0 50 JHAA C[C@@H](NC(=O)COc1ccccc1)c1nnc2n1CCN(Cc1ccccc1-c1ccco1)CC2 11782614 FCJGJLSUQRQIDK-HXUWFJFHSA-N 471.561 3.853 0 50 JHAA COCc1c(C(=O)N[C@H](C)CCCC(C)(C)O)cnn1-c1nccc(-c2ccccc2OC)n1 11788934 YBQUWNYBOMCADW-QGZVFWFLSA-N 467.570 3.544 0 50 JHAA COC(=O)c1c(S(=O)(=O)Nc2ccc(C)cc2)sc2c1CCN(C(=O)CCC(F)(F)F)C2 11912291 XKDZRUTZZOKOKE-UHFFFAOYSA-N 490.525 3.871 0 50 JHAA COc1ccc2c(c1)CCc1cnc(-n3ncc(C(=O)NCc4cc(C)no4)c3C3CC3)nc1-2 12048362 JKGYJXVGFOYEFV-UHFFFAOYSA-N 456.506 3.540 0 50 JHAA COc1cc2c(cc1OC)CN(Cc1cccc(O[C@H](C)CNC(=O)c3cccnc3)c1)CC2 12097180 PVUNZFDMRILEEA-LJQANCHMSA-N 461.562 3.854 0 50 JHAA COc1ccccc1[C@@H]1CN(CCNC(=O)[C@H](c2cccnc2)N2CCCC2)Cc2ccccc2O1 12134556 SLJCRELKIUPRBY-NSOVKSMOSA-N 486.616 3.979 0 50 JHAA COC(=O)CC[C@H]1CN(C2CCN(C)CC2)CC[C@H]1N1CCN(c2cccc(C(F)(F)F)c2)CC1 12242779 BPVYYWZGXDENQT-GBXCKJPGSA-N 496.618 3.565 0 50 JHAA O=C(c1ccc(F)cc1)N1CCc2c(c(C(=O)N3CCc4ccccc4C3)nn2Cc2ccccn2)C1 14535647 TWTJREMPVUSJIZ-UHFFFAOYSA-N 495.558 3.863 0 50 JHAA COCCN1C(=O)N[C@](Cc2cccc(OC)c2)(C2CCN(CC3=CC[C@H]4C[C@@H]3C4(C)C)CC2)C1=O 14881596 BCWVXQUBZMLNQG-PEGYQXGSSA-N 495.664 3.879 0 50 JHAA COC(=O)[C@H](CCSC)NC(=O)CC[C@]1(Cc2ccc(-c3ccccc3)cc2)CCC(=O)N1 14997017 WTRIUKAUYSTXKG-BKMJKUGQSA-N 468.619 3.736 0 50 JHAA COC(=O)c1ccccc1NC(=O)C1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1 16475031 AXOFQNNSBKXJIX-UHFFFAOYSA-N 452.532 3.666 0 50 JHAA CCC[C@]1(C2CCN(C(=O)/C=C/c3ccc(F)c(F)c3)CC2)NC(=O)N(CCc2ccccn2)C1=O 19741084 XBLDWMHMJUMPOP-MFRZQGIHSA-N 496.558 3.945 0 50 JHAA CCN1C(=O)[C@]2(c3ccccc31)[C@@H]1C(=O)N(c3ccc4ccccc4c3)C(=O)[C@@H]1[C@@H]1CCCN12 136638190 AYRAODBRFZDFIE-IMBSWCNGSA-N 451.526 3.685 0 50 JHAA COc1ccc(-c2oc3c(=O)cc(C)oc3c2CC(=O)N[C@H]2CCc3ccccc3NC2=O)cc1 824692056 ACCBZZYJJXVDEL-NRFANRHFSA-N 472.497 3.982 0 50 JHAA biogenic O=C(NCC[C@@H]1CN(c2ncnc3n[nH]cc23)c2ccccc21)N[C@@H](Cc1ncc[nH]1)c1ccccc1 1875288298 WDJKELUWDGAZCG-KNQAVFIVSA-N 493.575 3.985 0 50 JHAA COC(=O)c1c(NC(=O)[C@H](C)Oc2ccc3c(C)cc(=O)oc3c2)sc2c1[C@@H](C(=O)OC)CC2 935660 FZENITFRMHKWBY-WFASDCNBSA-N 485.514 3.558 0 50 JHAA C[C@H](NC(=O)c1ccccc1F)c1nnc(SCC(=O)Nc2ccc(Br)cc2)n1C 2867087 AXYVNZCWPRXUQT-LBPRGKRZSA-N 492.374 3.939 0 50 JHAA CCN1C(=O)C[C@@](CC(=O)N2CCC(c3nc4cc(F)ccc4[nH]3)CC2)(c2ccccc2C)C1=O 11839777 CVYTYZAAHUBESM-MHZLTWQESA-N 476.552 3.823 0 50 JHAA COc1ccc(CN2CCC3(CC2)C[C@@H]3C(=O)N2CCN(C/C=C/c3ccccc3)CC2)cc1O 12036612 BFRWMXGHAYQCLC-JLEGMICCSA-N 475.633 3.861 0 50 JHAA O=C(Nc1cnn(-c2ccc(C(=O)N(CC3CCC3)C[C@@H]3CCCO3)cc2)c1)C1CCOCC1 12125349 QKCOJJKWVSASAE-DEOSSOPVSA-N 466.582 3.659 0 50 JHAA CCN(Cc1ccccc1)C(=O)C[C@]1(c2cccc(F)c2)CC(=O)N(Cc2cccnc2)C1=O 12248142 RYGYPJXSGDJMDT-HHHXNRCGSA-N 459.521 3.856 0 50 JHAA COC(=O)c1cn([C@@H]2C[C@@H](C(=O)Nc3cccc(SC)c3)N(Cc3ccc(C)cc3)C2)nn1 14997376 XDZYCOZRPKPIIR-KNQAVFIVSA-N 465.579 3.549 0 50 JHAA CN(Cc1ccc(OCCN2CCN(C(=O)[C@H]3CCCO3)CC2)cc1)Cc1ccc2ncccc2c1 15000862 NJCQTDRCOQHRGD-MUUNZHRXSA-N 488.632 3.569 0 50 JHAA COc1cc(CN2CCC(C(=O)N(CCN(C)C)Cc3ccccc3)CC2)cc(OC)c1OC 15856030 DASJSUPXOBDJPL-UHFFFAOYSA-N 469.626 3.515 0 50 JHAA O=C(NCc1ccc(F)cc1F)C1CCN(C(=O)c2ncn3c2CO[C@H](c2ccccc2)C3)CC1 169758702 FBUFWLOYUGRSOP-QHCPKHFHSA-N 480.515 3.601 0 50 JHAA O=C1[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1c1ccc(Cc2ccc(N3C(=O)[C@@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)cc2)cc1 239339157 LTSYMGSWVPHCEO-DVDRLSEPSA-N 490.559 3.900 0 50 JHAA CC1=NN(c2ccc(Cl)cc2)C(=O)[C@]12Cc1ccccc1N1CCN(c3ncccn3)C[C@H]12 248012115 JHHAKHRCRNBHDP-WIOPSUGQSA-N 458.953 3.790 0 50 JHAA COCCOc1cc(F)c2c(Nc3ccc(NC(=O)Cn4cc(C(C)C)nn4)cc3)ncnc2c1 1771591528 FLJOFQUXYAWOPE-UHFFFAOYSA-N 479.516 3.891 0 50 JHAA COC(=O)C1=C(C)N=C2S[C@@H]3C(=O)N(c4ccc(C)c(C)c4)C(=O)[C@@H]3N2[C@@H]1c1ccc(OC)cc1 1857526053 CYTXLMNHOPQFAQ-VSKRKVRLSA-N 491.569 3.529 0 50 JHAA CCc1[nH]nc(C(=O)N2CCCC(=O)N3CCCC[C@@H]3CCc3cccc(c3)OCC2)c1C 1857700098 MQQCARTYJRFVLL-OAQYLSRUSA-N 452.599 3.909 0 50 JHAA CC(C)(C)OC(=O)N1CCC2(CC1)CO[C@@H](CNC(=O)NC[C@H]1CCCN1C1CCCCC1)C2 1875352036 QXTBASRWLVXIEL-FGZHOGPDSA-N 478.678 3.889 0 50 JHAA COc1ccccc1NC1=C(Cl)C(=O)N(c2ccc(I)cc2)C1=O 719423 ZUQVGQROFXQVNR-UHFFFAOYSA-N 454.651 3.736 0 50 JHAA CC(=O)c1cccc(NS(=O)(=O)c2cc(C(=O)Nc3ccccc3C(=O)O)ccc2C)c1 866180 JBNKKWKTJBZAPX-UHFFFAOYSA-N 452.488 3.949 0 50 JHAA CC(C)CCNC(=O)c1cn(C2CCCC2)cc(C(=O)N2CCN(c3ccccc3)CC2)c1=O 12054565 HCJOBKWUHWROHE-UHFFFAOYSA-N 464.610 3.702 0 50 JHAA C[C@@H](Cc1ccc2c(c1)OCO2)CN1CCC([C@@]2(CCc3ccccc3)NC(=O)NC2=O)CC1 12164192 HRHTYKSOMJNTEB-UZTOHYMASA-N 463.578 3.517 0 50 JHAA COc1ccc2[nH]cc(CCNC(=O)c3cc(S(=O)(=O)N(C)C)c(Cl)cc3Cl)c2c1 12413985 FKVPSCHAZPYKAU-UHFFFAOYSA-N 470.378 3.706 0 50 JHAA COC(=O)c1sccc1S(=O)(=O)N1CCC[C@H](C(=O)c2cccc(OC(C)C)c2)C1 14970649 BLZUVWVPYJIODP-INIZCTEOSA-N 451.566 3.606 0 50 JHAA COc1cccc(CCNC(=O)c2cn(C3CCCC3)cc(C(=O)N3CCCCC3)c2=O)c1 14991862 YPCFHPJVZOABDN-UHFFFAOYSA-N 451.567 3.571 0 50 JHAA C[C@H](OC(=O)C12C[C@H]3C[C@@H](CC(Cl)(C3)C1)C2)C(=O)NCC(=O)Nc1ccc(F)c(F)c1F 221953516 STCGRUOKYWSFQW-YKTBAFKUSA-N 472.891 3.668 0 50 JHAA O=C1[C@H]2[C@@H]3[C@H]([C@@H]4C=C[C@H]3[C@@H]3C(=O)N(c5ccccc5Cl)C(=O)[C@H]43)[C@H]2C(=O)N1c1ccccc1Cl 245255256 GORGHKFVBCVKNQ-TZFPGTGKSA-N 493.346 3.967 0 50 JHAA O=C(CCN1C(=O)CCc2ccccc21)NCc1cn(-c2ccccc2)nc1-c1ccncc1 1875308842 AGMFRCQZYUXKBU-UHFFFAOYSA-N 451.530 3.920 0 50 JHAA O=C(N[C@]1(C(=O)O)CCCN(Cc2ccccc2)C1)c1cc2scc(Br)c2[nH]1 2325860677 PNWOOCYYZFXTSD-HXUWFJFHSA-N 462.369 3.841 0 50 JHAA Cc1ccc(-n2ncc(C(=O)NCc3ccc4c(c3)OCO4)c2NC(=O)c2ccco2)cc1C 2860902 ITSCUCMSFOBVLI-UHFFFAOYSA-N 458.474 3.993 0 50 JHAA CCOC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CCCCCN1C(=O)c2ccccc2C1=O 3958780 RXSLKOLABQRNSG-QHCPKHFHSA-N 475.545 3.615 0 50 JHAA biogenic Cc1ncc2c(c1CNC(=O)Cn1ccnc1)CCN(C(=O)C1(c3ccc(Cl)cc3)CCC1)C2 11912135 GZVKMRSNTVFQLJ-UHFFFAOYSA-N 477.996 3.563 0 50 JHAA CCNC(=O)c1cn([C@@H](C)CC)cc(C(=O)NCCc2c(C)[nH]c3c(F)cc(F)cc23)c1=O 12184226 MYYABAHECXOOJB-ZDUSSCGKSA-N 458.509 3.609 0 50 JHAA CC(=O)N1CCC(C(=O)NC[C@H]2Cc3cc(-c4cccc(OC(F)(F)F)c4)ccc3O2)CC1 14998473 SAVVEETWVSCUMP-OAQYLSRUSA-N 462.468 3.930 0 50 JHAA CCOC(=O)c1c(N2C(=O)C[C@@H](Sc3ccccc3C(=O)O)C2=O)sc2c1CCCC2 19789176 HDTWCJZIXOARPC-MRXNPFEDSA-N 459.545 3.926 0 50 JHAA Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)[C@@H](C)OC(=O)C12C[C@H]3C[C@@H](CC(Cl)(C3)C1)C2 221952179 YQAFOSQCSIORDS-IMOWGURISA-N 483.030 3.693 0 50 JHAA O=C(COC(=O)[C@H](CCCCN1C(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@H]2C1=O)N1C(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@@H]2C1=O)c1ccc(Br)cc1 239306095 GKANYFALVRAENL-HRQJWLANSA-N 639.543 3.776 0 50 JHAA C[C@H](CNC(=O)C1CCCCC1)Oc1ccc(CN2CCN(Cc3cccnc3)CC2)cc1 299790113 AHLZBELYYCGAKJ-JOCHJYFZSA-N 450.627 3.863 0 50 JHAA COc1ccc2cc(-c3oc4cc(C)oc(=O)c4c3CC(=O)NCCN3CCCC3=O)ccc2c1 1848443398 ODYVGRLCZUDUEK-UHFFFAOYSA-N 474.513 3.804 0 50 JHAA C=CC(=O)Nc1ccc(C(=O)NCC[C@H]2CN(c3ncnc4n[nH]cc34)c3ccccc32)cc1 1875370867 GTHCKDVYRLAZCQ-KRWDZBQOSA-N 453.506 3.533 0 50 JHAA O=C(Cc1cc2nc[nH]c2cc1Br)N[C@H](Cc1csc(Br)c1)C(=O)O 2325877405 QJONQQCCZLWCLT-CYBMUJFWSA-N 487.173 3.504 0 50 JHAA O=C(Nc1nnc(CCS(=O)(=O)c2ccc(Br)cc2)s1)C1CCCCC1 866166 GHGSQNASRMPIRZ-UHFFFAOYSA-N 458.403 3.836 0 50 JHAA Cc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)N2CCN(c3ccccc3F)CC2)cc1 9993516 VNJJIPYMSHSBEY-UHFFFAOYSA-N 495.620 3.716 0 50 JHAA CCOC(=O)N1CCN(C(=O)c2ccc(N3CCC(N[C@H](C)Cc4cccs4)CC3)cc2)CC1 11787778 FSAGJILWOJXYAA-HXUWFJFHSA-N 484.666 3.852 0 50 JHAA Cc1ncc2c(c1CNS(=O)(=O)c1ccccc1)CCN(C(=O)/C=C/c1cc(F)ccc1F)C2 11787827 PXDDDRZWHKQTFM-JXMROGBWSA-N 483.540 3.745 0 50 JHAA CCOC(=O)[C@H]1CCCCN1C(=O)c1c(CC2CCCC2)n(Cc2cccnc2)c(C)cc1=O 11790195 XMUYKYVVHZUVHR-JOCHJYFZSA-N 465.594 3.891 0 50 JHAA COc1ccc(C(=O)CCC(=O)NC[C@@H]2Cc3cc(-c4cncnc4)cc(Cl)c3O2)cc1 11965154 YBDKYBBNXDNPCD-FQEVSTJZSA-N 451.910 3.888 0 50 JHAA COC(=O)c1c(S(=O)(=O)Nc2cccc(C)c2C)sc2c1CCN(C(=O)C1=CCCC1)C2 15068618 LAESWPRNCXOAAD-UHFFFAOYSA-N 474.604 3.947 0 50 JHAA CCOc1ccc(N(CC(=O)N2CCN(c3ccccc3)CC2)S(=O)(=O)c2ccc(C)cc2)cc1 15822183 ZYUVQCOBZFTSTM-UHFFFAOYSA-N 493.629 3.938 0 50 JHAA O=C(CSCc1ccc(Br)cc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1 20102425 KFHFEHGDVYIWGW-UHFFFAOYSA-N 463.397 3.755 0 50 JHAA Cc1cccc(-c2nc(S(=O)(=O)c3ccc(F)cc3)c(NCCCN3CCOCC3)o2)c1 20418561 QKOHOSTXAQZUKT-UHFFFAOYSA-N 459.543 3.756 0 50 JHAA O=C(NCc1nnc2n1CCN(Cc1ccc(OCc3ccccc3)cc1)CC2)c1cccc(F)c1 20600294 YWLIUJBPMYHEDC-UHFFFAOYSA-N 485.563 3.985 0 50 JHAA COc1ccc(Cl)cc1NC(=O)[C@H](Cc1ccccc1)N1C(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@H]2C1=O 101697231 XYMITFLEZBCSSK-RLAAWKOZSA-N 452.938 3.930 0 50 JHAA Cc1ccc(C(=O)[C@H](C)OC(=O)c2cccc(N3C(=O)[C@@H]4[C@H]5C=C[C@@H]([C@@H]6C[C@@H]56)[C@H]4C3=O)c2)cc1 239073218 GTEXEEMYKBKWRB-GIYXBHJWSA-N 455.510 3.981 0 50 JHAA O=C(c1cccs1)[C@@H]1[C@@H]2C(=O)N(Cc3ccc4c(c3)OCO4)C(=O)[C@H]2[C@@H]2c3ccccc3C=CN12 245240436 RZXFEJQTFGXPQQ-LWSSLDFYSA-N 484.533 3.871 0 50 JHAA CCCc1c(NC(=O)NC2CCN(CC(=O)Nc3ccccc3)CC2)cnn1-c1cc(C)ccn1 1875324983 FOSUWNZDYDRPGC-UHFFFAOYSA-N 475.597 3.753 0 50 JHAA CC[C@@]1(C)Cc2c(sc3c2c(=O)n(C)c2nnc(SCC(=O)c4ccccc4)n32)CO1 1123958 KDBWIPWNXCSTNG-QFIPXVFZSA-N 454.577 3.859 0 50 JHAA Cc1cc(I)ccc1NC(=O)CN(c1cc(Cl)ccc1C)S(C)(=O)=O 1146845 RZKVSRYXRTVXRF-UHFFFAOYSA-N 492.766 3.966 0 50 JHAA COc1ccc([C@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C\c4cc(Cl)ccc4O)c(=O)n32)cc1 2185250 UUKKATONTQQDBH-AFHVAHMMSA-N 498.988 3.554 0 50 JHAA Cc1cc(C(=O)NCc2nc(-c3ccccc3NS(=O)(=O)c3cccc(F)c3)oc2C)no1 11912264 JOOGYUCFCTUGKR-UHFFFAOYSA-N 470.482 3.816 0 50 JHAA CC(C)n1cc(C(=O)NCCc2nc3ccccc3n2C)c(=O)c(C(=O)NCC2CCCCC2)c1 12151097 CWDSBWCYUYEKND-UHFFFAOYSA-N 477.609 3.599 0 50 JHAA COc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)O[C@@H]2CCC[C@@H](C)C2)cc(Br)c1O 13550764 OWDKJMRPVXKRPH-JUKMUDQWSA-N 453.333 3.913 0 50 JHAA CO[C@H](C(=O)N1CCc2c(cc(-c3ccncc3)c(=O)n2CCN2CCCCC2)C1)c1ccccc1 14732914 YYORYMGWVWGIDO-MHZLTWQESA-N 486.616 3.669 0 50 JHAA CC(C)Cn1cc(C(=O)N[C@@H](c2ccccn2)C(F)(F)F)c(=O)c(C(=O)N2CCCCC2)c1 14985911 VORLVYGJENESLW-FQEVSTJZSA-N 464.488 3.559 0 50 JHAA Cc1nonc1CN(C)[C@@H]1CCc2c(sc3ncn(CCc4ccc(F)cc4)c(=O)c23)C1 15072879 OCFBHTQBTWOUTA-QGZVFWFLSA-N 453.543 3.521 0 50 JHAA O=C(c1ccco1)N1CCC[C@@H](COc2ccc(CN3CCN(Cc4cccnc4)CC3)cc2)C1 19839711 NSIAAZVNDKCGPN-RUZDIDTESA-N 474.605 3.924 0 50 JHAA O=C(c1cc2ncc(Br)cn2n1)N1CCN(Cc2ccc(Cl)c(Cl)c2)CC1 20028614 QECKIFBOGXUXGA-UHFFFAOYSA-N 469.170 3.757 0 50 JHAA CC(C)OC(=O)c1ccc(NC(=O)[C@H](Cc2ccccc2)N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C2)cc1 101317619 OSNKZCQBNGQVSR-HPGPFUFHSA-N 472.541 3.609 0 50 JHAA Cc1ccc(C(=O)COC(=O)[C@H](Cc2ccccc2)N2C(=O)[C@H]3[C@H]4C=C[C@H]([C@H]3C2=O)[C@@H]2C[C@@H]42)cc1C 239322000 JALYVXUMHFSSJN-OZESZIMSSA-N 483.564 3.694 0 50 JHAA COc1cc([C@@H](CC(=O)Nc2ccc(F)cc2)c2c(O)cc(C)oc2=O)c(OC)c2c1OCO2 253470764 CUIJYDQMFAXMFH-OAHLLOKOSA-N 471.437 3.700 0 50 JHAA O=c1nc2sc(=Cc3cn(-c4ccccc4)nc3-c3cccs3)c(=O)n2nc1-c1ccccc1 254734224 MNAHBWAFOJJFHZ-UHFFFAOYSA-N 481.562 3.640 0 50 JHAA CC(=O)N[C@@H](Cc1c[nH]c2c(C)cccc12)C(=O)OCc1ccc(Cl)cc1-n1cncn1 1875340784 RHRMBSPASKAJEL-FQEVSTJZSA-N 451.914 3.501 0 50 JHAA CC1CCC(N(CC2=Nc3cccc(F)c3S(=O)(=O)N2)Cc2ccc3c(c2)OCO3)CC1 2325824569 GWYBTPUNZUGOHB-UHFFFAOYSA-N 459.543 3.957 0 50 JHAA 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JHAA Cc1ccc(S(=O)(=O)N(CC(=O)N2CCCCC2)Cc2ccc(Br)cc2)cc1 1135266 MTEBHICHHFLYFU-UHFFFAOYSA-N 465.413 3.961 0 50 JHAA COc1ccc(N(CC(=O)NCc2ccc(C)cc2)S(=O)(=O)c2ccccc2)cc1OC 1174418 LKUVQSOVJQPBQL-UHFFFAOYSA-N 454.548 3.524 0 50 JHAA CCOC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N(CC)CC)cc2)sc2c1CCC2 1514833 JIJNAIIFRZEILP-UHFFFAOYSA-N 450.582 3.696 0 50 JHAA O=C(Nc1nn(Cc2ccc(Cl)c(Cl)c2)cc1Br)c1nc2ncccn2n1 2808220 PRMVCDPELVDSMC-UHFFFAOYSA-N 467.114 3.691 0 50 JHAA COc1cc(/C=C2\SC(=O)N(CC(=O)Nc3cccc(C)c3)C2=O)cc(Cl)c1OCC(=O)O 2924997 QEJDXMKUINUCKR-MFOYZWKCSA-N 490.921 3.795 0 50 JHAA Cc1ccc(S(=O)(=O)N2C[C@@H](C)N(C(=O)CSc3nc4ccccc4[nH]3)[C@@H]2C(C)C)cc1 9290371 CSVQMJBBCLNODH-VGOFRKELSA-N 472.636 3.867 0 50 JHAA CO[C@H]1[C@H](NC(=O)c2ccncc2)c2ccccc2C12CCN(C(=O)Cc1c(F)cccc1F)CC2 11783356 FPRCEXCHBRQPHY-FTJBHMTQSA-N 491.538 3.962 0 50 JHAA COCCCN1C(=O)C[C@@](CC(=O)N2CC[C@H](c3ccc(F)cc3)C2)(c2ccccc2Cl)C1=O 11788658 MRKKEFBMRYFDOA-SIBVEZHUSA-N 486.971 3.919 0 50 JHAA 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CC(C)(C)OC(=O)N[C@H](Cc1cccs1)C(=O)N[C@H](CC(N)=O)c1cccc(Cl)c1 1857531547 QWRUKJJQTUZNPU-IAGOWNOFSA-N 451.976 3.570 0 50 JHAA Cc1cccc(NC(=O)[C@@H]2CCc3ccccc3N2C(=O)C2CCN(c3ncccn3)CC2)c1 1875253165 GIGWUZXFCMNVDN-DEOSSOPVSA-N 455.562 3.988 0 50 JHAA CNC(=O)CN(C)c1nc2ccc(NC(=O)c3ccccc3COCc3ccccc3)cc2[nH]1 1875303414 VGIVUAIFKLHPHD-UHFFFAOYSA-N 457.534 3.714 0 50 JHAA O=S(=O)(N[C@@H](CO)Cc1c[nH]c2ccccc12)c1cc(F)c(-c2ccnc3[nH]ccc23)cc1F 2325898688 UKCZTJYUTKHXAB-OAHLLOKOSA-N 482.512 3.871 0 50 JHAA COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(OC)c(OC)c2)c2ccc(C)cc2)cc1 1137960 FQIUDYYTDAFDST-UHFFFAOYSA-N 470.547 3.855 0 50 JHAA COC(=O)C1=C(C)N=c2s/c(=C\c3ccc(Cl)cc3)c(=O)n2[C@@H]1c1ccccc1Cl 1775956 ZMJFRQFDKXLYLS-DPWKNNTCSA-N 459.354 3.715 0 50 JHAA CCOc1ccc(N(CC(=O)NCCc2ccc(F)cc2)S(=O)(=O)c2ccccc2)cc1 2988536 NPPRINHFARDWOK-UHFFFAOYSA-N 456.539 3.779 0 50 JHAA COc1ccc(CCNC(=O)CSc2nnc(-c3ccco3)n2-c2ccccc2)cc1OC 9015607 YVALOVXBRRBEHU-UHFFFAOYSA-N 464.547 3.996 0 50 JHAA O=C(C[C@]1(c2ccccc2F)CC(=O)N(C2CCCC2)C1=O)N(CC1CCC1)C[C@@H]1CCCO1 12159866 MAQVJHWMGOLYCM-KDYSTLNUSA-N 470.585 3.963 0 50 JHAA Cc1cccc(N2CCN(C(=O)c3cn(C(C)C)cc(C(=O)NC(C)(C)C)c3=O)CC2)c1C 14984200 XHMULHPOHVRZFJ-UHFFFAOYSA-N 452.599 3.537 0 50 JHAA CCOc1ccc(S(=O)(=O)N(CCc2ccc(OC)c(OC)c2)Cc2ccnn2CC)cc1 20602599 VBOZCMFLSNKCMM-UHFFFAOYSA-N 473.595 3.753 0 50 JHAA COCCNC(=O)[C@@H]1C[C@H](NCc2cccc3ccccc23)CN1Cc1ccc(Cl)cc1 32578292 DXIQTBDVGSMGFD-ZCYQVOJMSA-N 451.998 3.989 0 50 JHAA O=C(Nc1ccc2c(c1)OCCCO2)[C@@H]1C[C@@H]2CCCC[C@H]2N1S(=O)(=O)c1ccccc1 242324432 ZBFCFONVTXFTDK-WMQCIHAUSA-N 456.564 3.808 0 50 JHAA O=C(NN1C(=O)[C@@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O)c1cccc(Br)c1 840286 PGCFICJPZHCOPY-LIKPIUCQSA-N 473.326 3.986 0 50 JHAA Cc1ccc(S(=O)(=O)N(Cc2ccccc2)c2ccccc2C(=O)N2CCOCC2)cc1 840741 AILRGXZBQNAMAL-UHFFFAOYSA-N 450.560 3.863 0 50 JHAA COC(=O)c1ccccc1NC(=O)COc1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1 2876178 QYRQJWOXYGHIAG-UHFFFAOYSA-N 480.542 3.632 0 50 JHAA COc1cccc(C[C@@]2(C3CCN(Cc4cn(C)c5ccccc45)CC3)NC(=O)N(C)C2=O)c1 11790459 KNLWMPHFOHNZKM-MHZLTWQESA-N 460.578 3.562 0 50 JHAA COCCN1C(=O)N(CCc2ccccc2)C(=O)C12CCN(Cc1cccc3cccnc13)CC2 14536206 BHNHIHWIWFTBMD-UHFFFAOYSA-N 472.589 3.723 0 50 JHAA C[C@@H](CNC1CCN(c2ccc(C(=O)NCc3ccc4c(c3)OCO4)cc2)CC1)Oc1cccnc1 14974771 PALXHYZGBMTTCK-FQEVSTJZSA-N 488.588 3.766 0 50 JHAA CCn1c(CNC(=O)COc2c(C)cccc2C)nnc1SCC(=O)Nc1cc(C)ccc1OC 15226330 GWJRQKKJYAQWEM-UHFFFAOYSA-N 497.621 3.658 0 50 JHAA CCOC(=O)CCN(C(=S)Nc1ccc(Cl)cc1)[C@@H]1CC(=O)N(c2ccccc2)C1=O 15724285 JVCFOILJUMDLFB-GOSISDBHSA-N 459.955 3.624 0 50 JHAA CCOC(=O)c1ccc(NC(=O)CCN2C(=O)S/C(=C\c3ccc(OC)cc3)C2=O)cc1 15724541 LBPYQWBIZIYPSU-RGEXLXHISA-N 454.504 3.937 0 50 JHAA Cc1nonc1CNC(=O)[C@@H]1C[C@H](Sc2ccccn2)CN1Cc1cccc(C(F)(F)F)c1 55041945 VSZXDRYHPLPOIH-HKUYNNGSSA-N 477.512 3.843 0 50 JHAA COc1ccc([C@H](CC(=O)NCCCN2CCCCCC2=O)c2cc3c(cc2O)OCO3)cc1 824655098 VOTMDMDLPLVYEN-FQEVSTJZSA-N 468.550 3.560 0 50 JHAA biogenic COc1cc(C(=O)N2C[C@H](N)CC[C@@H]2C)cc2nc(-c3cc4cccnc4n3CC3CC3)n(C)c12 1857524170 PXJXCBYHGJEEJH-OXJNMPFZSA-N 472.593 3.960 0 50 JHAA O=C(N[C@H]1CCN(c2ccccc2Cl)C1=O)C1CCN(c2ccc3cccc(O)c3n2)CC1 1857530803 ZQPLMPRIAZHHBC-IBGZPJMESA-N 464.953 3.732 0 50 JHAA O=C(CC[C@H]1Cc2ccccc2NC1=O)N[C@H](C(=O)O)c1ccc(Br)c(Cl)c1 2325876778 BBOCRYRFIGQQOE-UGSOOPFHSA-N 465.731 3.936 0 50 JHAA C[C@@H](NS(=O)(=O)c1ccc(OCC(=O)N2CCc3ccccc3C2)cc1)c1ccccc1 1115224 XDXKXSRBJQXQMT-LJQANCHMSA-N 450.560 3.690 0 50 JHAA COc1ccccc1N(CC(=O)NCCSc1ccccc1)S(=O)(=O)c1ccccc1 2163618 MIJIUSRTLDMJDV-UHFFFAOYSA-N 456.589 3.799 0 50 JHAA O=C(CSc1oc(-c2cccs2)nc1S(=O)(=O)c1ccccc1)NC[C@H]1CCCO1 2461014 GORLXPLEHHXWKZ-CQSZACIVSA-N 464.590 3.623 0 50 JHAA CCOC(=O)c1c(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)sc2c1CCC2 2800482 PCZMGLIBCRQPIB-CQSZACIVSA-N 480.583 3.592 0 50 JHAA O=C1CCN(S(=O)(=O)c2cccc(S(=O)(=O)c3ccc(Cl)cc3)c2)[C@H]2CCCC[C@H]12 8856764 MEHACQVQVAQTIV-PMACEKPBSA-N 467.996 3.695 0 50 JHAA COC(=O)c1c(S(=O)(=O)N2CCCCCCC2)sc2c1CCN(C(=O)[C@H]1CC=CCC1)C2 12450753 RDIPNRXQTYMKKH-KRWDZBQOSA-N 480.652 3.731 0 50 JHAA Cc1ccc(OCCN(C)C(=O)c2cn(C3CCCCC3)cc(C(=O)NC3CC3)c2=O)cc1 14878978 OBRPDUTXHJCFII-UHFFFAOYSA-N 451.567 3.705 0 50 JHAA O=C(Nc1nc2c(s1)C(=O)C[C@H](C(=O)NCc1ccccc1OC(F)(F)F)C2)c1ccncc1 14974227 MOELNDJEJSVXKJ-CQSZACIVSA-N 490.463 3.751 0 50 JHAA COC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)OCc1ccccc1 19892026 DKLQIJKHIGPFSU-CLJLJLNGSA-N 499.567 3.906 0 50 JHAA Cc1nn(Cc2cccc(-c3nnc(S)n3CCCN3CCOCC3)c2)c(C)c1Br 20028622 AQDNHQDSUFIBJQ-UHFFFAOYSA-N 491.459 3.580 0 50 JHAA CCOc1cc([C@H](c2c(O)n[nH]c2C)c2c(C)n[nH]c2O)ccc1OS(=O)(=O)c1ccc(C)cc1 20084616 QCDJENTUMCYGBV-UHFFFAOYSA-N 498.561 3.816 0 50 JHAA Cc1ccc(C)c(S(=O)(=O)NCC(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)c1 20386706 NQDDYWTWRNNTTN-UHFFFAOYSA-N 477.630 3.516 0 50 JHAA Cc1ccccc1-c1cnc(-c2ccncc2)nc1[C@@H]1CCCN(C(=O)[C@H](C)N2CCOCC2)C1 20998920 BBVAQJSOXHTUNU-JTHBVZDNSA-N 471.605 3.941 0 50 JHAA COc1ccccc1N1C(=O)C[C@@H](N2CCN(C(c3ccccc3)c3ccccc3)CC2)C1=O 22972097 TXAKWOUDNYNAOK-XMMPIXPASA-N 455.558 3.734 0 50 JHAA COc1ccc(-c2ccc3c(O)nc(=O)n(CCc4c[nH]c5ccc(OC)cc45)c3n2)c(O)c1 1857526662 RAMZFMUPQXDIDD-UHFFFAOYSA-N 458.474 3.611 0 50 JHAA CC(=O)Nc1cccc(NC(=O)C2CCN(C(=O)c3csc(Nc4ccccn4)n3)CC2)c1 1875351506 YUPYXANLPCKFKS-UHFFFAOYSA-N 464.551 3.731 0 50 JHAA COc1cc(OC)cc([C@]2(F)CCN(C(=O)Nc3ncc(Br)c(N4CCCC4)n3)C2)c1 2325824892 UUOIXQFRVWBFBH-NRFANRHFSA-N 494.365 3.959 0 50 JHAA CC(C)[C@H](NC(=O)c1ccccc1Cl)C(=O)N[C@@H]1CCc2cc(Br)ccc2NC1=O 2325851045 NPZUKSWFYWXOIS-MOPGFXCFSA-N 492.801 3.927 0 50 JHAA COc1cc(/C=C2/NC(=O)N(Cc3ccc(F)cc3)C2=O)cc(I)c1OC 660841 MMQNIWIPFKQUCG-OVCLIPMQSA-N 482.249 3.540 0 50 JHAA Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc3c(c2)OCCO3)Cc2ccccc2F)cc1 780796 WEUGLYYSYIUVMC-UHFFFAOYSA-N 470.522 3.735 0 50 JHAA COc1cccc(Cn2c(Oc3ccc(-c4ccccc4)cc3)nc3c2c(=O)n(C)c(=O)n3C)c1 1109695 QLWLHZLKHCCJBW-UHFFFAOYSA-N 468.513 3.950 0 50 JHAA Cc1ccc(S(=O)(=O)c2nc(S(=O)(=O)Cc3ccccc3)sc2N2CCCC2)cc1 1122850 RJMXHVGZPYTGHP-UHFFFAOYSA-N 462.618 3.858 0 50 JHAA COc1ccc(CCn2c(CCCN3C(=O)c4ccccc4C3=O)nc3ccccc3c2=O)cc1OC 9033720 UZZMGKNGYRMSCG-UHFFFAOYSA-N 497.551 3.885 0 50 JHAA biogenic CCn1nc(C)c(CN2CCC3(CC2)C[C@H]3C(=O)N2CCN(Cc3cccs3)CC2)c1C 11783820 BXEKLLRUZNMLPM-QHCPKHFHSA-N 455.672 3.528 0 50 JHAA COc1cccc(-c2cc3c(c(OC)c2)OCCN(S(=O)(=O)c2c(F)cccc2F)C3)n1 11786111 MCYGUHJXUCNECS-UHFFFAOYSA-N 462.474 3.627 0 50 JHAA COc1cc(C[C@@]2(CCC(=O)N3CCN(c4ccc(C)cc4C)CC3)CCC(=O)N2)ccc1F 11788310 OESRWFNLJKSAOB-MHZLTWQESA-N 467.585 3.771 0 50 JHAA CNC(=O)c1cn(CCCc2ccccc2)cc(C(=O)N2CCC(c3nc4ccccc4[nH]3)CC2)c1=O 11790010 YSYSCRIAJZCHSM-UHFFFAOYSA-N 497.599 3.737 0 50 JHAA Cc1ccoc1C(=O)N1CCC([C@@]2(CCC(C)C)NC(=O)N(Cc3ccccn3)C2=O)CC1 11908839 IJQRXJKSFQPBRO-RUZDIDTESA-N 452.555 3.762 0 50 JHAA COc1ccc(S(=O)(=O)Nc2cccc(-c3nc(CNC(=O)C4CCOCC4)c(C)o3)c2)cc1 12151611 MSVUULIKDKGADL-UHFFFAOYSA-N 485.562 3.502 0 50 JHAA COC(=O)c1c(OCCCc2ccccc2)cc(=O)n2c1CCN(C(=O)c1ccccc1C)CC2 12204978 MDNQEOZQPHXCOM-UHFFFAOYSA-N 474.557 3.653 0 50 JHAA Cc1ccc(C)c(CNc2cc(C(=O)N(C)Cc3nccs3)cc(S(=O)(=O)N(C)C)c2)c1 14542403 SXEPDNQPNPMTMH-UHFFFAOYSA-N 472.636 3.895 0 50 JHAA O=C(c1nc2nc(-c3cccs3)cc(C(F)(F)F)n2n1)N1CCN(Cc2ccccc2)CC1 19286315 FANKDNLKQLGNPO-UHFFFAOYSA-N 472.496 3.830 0 50 JHAA COC(=O)c1c(S(=O)(=O)N2CCCCC2)sc2c1CCN(Cc1cc(C)c(O)c(C)c1)C2 20235082 GOWQDWMQGIQHTC-UHFFFAOYSA-N 478.636 3.590 0 50 JHAA CCCN1CCC(N[C@@H]2C[C@@H](C(=O)NCCc3ccccc3F)N(Cc3ccccc3)C2)CC1 23362779 YOKOASOKUNBWTO-VPUSJEBWSA-N 466.645 3.592 0 50 JHAA O=C(Nc1ccc(Cc2ccncc2)cc1)C1CCC(N2C(=O)[C@@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)CC1 101257511 UMAYQQWBCOMGCL-KHTVDTNQSA-N 455.558 3.977 0 50 JHAA COC(=O)[C@@]1(Cc2ccccc2)N[C@@H](c2ccc(Cl)cc2)[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]21 137972179 BPYZIYVNRNZOGH-DFIMXKNXSA-N 488.971 3.940 0 50 JHAA CS(=O)(=O)Nc1cc2ccccc2cc1C(=O)NCC(=O)Nc1cc(Cl)ccc1Cl 733193485 NSFGRELAXPSXKB-UHFFFAOYSA-N 466.346 3.887 0 50 JHAA CC(C)C[C@@H]1CCOCCN1C(=O)c1ccc(=NCCn2cnc3cc(Cl)ccc32)[nH]c1 2325825673 YWXRFHPEPJKJCJ-FQEVSTJZSA-N 455.990 3.896 0 50 JHAA COc1ccc(C(=O)N[C@H](C)c2nnc(SCC(=O)Nc3cc(Cl)ccc3OC)n2C)cc1 2867022 VPNFWSMYRDRCSX-CYBMUJFWSA-N 489.985 3.708 0 50 JHAA CC(C)C(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3cc4ccccc4o3)cc2)CC1 9355136 RWNYMROQNDQULQ-UHFFFAOYSA-N 450.564 3.864 0 50 JHAA CN(Cc1ccsc1)C(=O)C[C@]1(c2cccc(F)c2)CC(=O)N(Cc2cccnc2)C1=O 12247813 JBDVDOFGYBPDPS-XMMPIXPASA-N 451.523 3.528 0 50 JHAA COC(=O)c1c(S(=O)(=O)Nc2ccc3c(c2)CCC3)sc2c1CCN(C(=O)CC1CC1)C2 12332128 IABATRNPBDKEBL-UHFFFAOYSA-N 474.604 3.509 0 50 JHAA CC(C)(C)CC(=O)N1CCC([C@]2(c3cccnc3)NC(=O)N(CCc3cccs3)C2=O)CC1 12454914 WFCWCQBYFYBTBG-RUZDIDTESA-N 468.623 3.808 0 50 JHAA COc1ccc(CN2C[C@H](OCc3cccnc3)CN(Cc3cccn3-c3ccccn3)CC2=O)cc1 14531539 LNTXXPGPRATWOR-HHHXNRCGSA-N 497.599 3.706 0 50 JHAA O=C(c1nn(CCCc2ccccc2)c2c1CN(Cc1ccsc1)CC2)N1CCC(O)CC1 14541129 KDLBMVNZDDHNCE-UHFFFAOYSA-N 464.635 3.733 0 50 JHAA COc1ccc(CCn2nc(C(=O)N(C)C)c3c2CCN(Cc2cc4c(cc2Cl)OCO4)C3)cc1 14741600 CHQODQZHWFLAQB-UHFFFAOYSA-N 496.995 3.777 0 50 JHAA Cc1c(CN2CC(=O)N(CC(C)C)C[C@@H](OCc3ccccc3F)C2)c(=O)n(-c2ccccc2)n1C 14747968 POLLYCJVUQEDSL-DEOSSOPVSA-N 494.611 3.509 0 50 JHAA Cc1nonc1C(=O)NCc1nnc(SCc2ccccc2Cl)n1Cc1ccccc1 14985900 JGNQMXRAXIYRFJ-UHFFFAOYSA-N 454.943 3.894 0 50 JHAA CCCCNC(=O)c1cn(CCc2ccccn2)cc(C(=O)NC2CCCCCCC2)c1=O 14996942 JSUFSRZVIXGHKS-UHFFFAOYSA-N 452.599 3.859 0 50 JHAA CC(=O)N1c2ccc(S(=O)(=O)N3CCC[C@@H](C(=O)Nc4cccc(Cl)c4)C3)cc2C[C@@H]1C 15943475 HUAWISZIUATZGS-DOTOQJQBSA-N 475.998 3.677 0 50 JHAA CCOC(=O)[C@@H](C)Sc1ncnc2c1sc1nc(N3CCOCC3)c3c(c12)CC(C)(C)OC3 20130203 IRJIADLDKMNDIU-CYBMUJFWSA-N 488.635 3.971 0 50 JHAA Cc1ccc(C(=O)[C@H](C)OC(=O)[C@H](Cc2ccccc2)N2C(=O)[C@H]3[C@H]4C=C[C@@H]([C@H]5C[C@H]54)[C@H]3C2=O)cc1 239038932 FDMKMXBBGHTKMZ-XYIBQJDYSA-N 483.564 3.774 0 50 JHAA C[C@@H]1[C@@H](N(CC(=O)N(C)[C@H]2CCS(=O)(=O)C2)Cc2c(F)cccc2Cl)CCC[C@H]1C 248029887 HXLHBOKCJQKMKF-JJDSTIRJSA-N 459.027 3.751 0 50 JHAA C[C@@]1(c2ccc3ccccc3c2)NC(=O)N(CC(=O)N2CCN(c3ccc4ccccc4n3)CC2)C1=O 918048257 XGCDOOGSEMFTJV-LJAQVGFWSA-N 493.567 3.504 0 50 JHAA COc1ccc(CN2CCC(NC(=O)c3cn(C)nc3-c3ccc4c(c3)OCCCO4)CC2)cc1F 2325710393 WVPPBHQUDSWRHD-UHFFFAOYSA-N 494.567 3.791 0 50 JHAA O=C(Cc1ccccc1)N[C@H](NC(=S)Nc1cccc(C(=O)O)c1)C(Cl)(Cl)Cl 939604 GUJYSZYRFYCFGK-MRXNPFEDSA-N 460.770 3.726 0 50 JHAA CCOC(=O)c1ccccc1NC(=O)CN(c1ccccc1F)S(=O)(=O)c1ccccc1 1167986 UDMQKCCEVUYSFQ-UHFFFAOYSA-N 456.495 3.836 0 50 JHAA O=C(COc1ccccc1)N[C@@H](NC(=S)Nc1cccc(C(=O)O)c1)C(Cl)(Cl)Cl 2913312 RBXUHARUTHSXFU-INIZCTEOSA-N 476.769 3.563 0 50 JHAA CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(C(C)C)cc3)c(=O)n2[C@H]1c1cccs1 9046626 XVHCNJUTOKNWOW-YMFQVDJJSA-N 452.601 3.983 0 50 JHAA Cc1nc2cc(NS(C)(=O)=O)cc(C(=O)N[C@@H](C)CCCC(C)(C)O)c2n1Cc1ccccc1 11784611 QHEWFBUSRMZGSA-KRWDZBQOSA-N 486.638 3.824 0 50 JHAA CC[C@]1(C2CCN(C(=O)c3ccc(C)s3)CC2)NC(=O)N(Cc2ccc3c(c2)OCO3)C1=O 12166541 YDEWHMOQXAHFMV-XMMPIXPASA-N 469.563 3.538 0 50 JHAA COCCSc1ncc(-c2cccc(OC)c2)c([C@H]2CCCN(C(=O)[C@H]3CCCN(C)C3)C2)n1 12190215 KZRMPNOTYNFDKU-SFTDATJTSA-N 484.666 3.939 0 50 JHAA COc1cc(C[C@H](C)N2CCC([C@@]3(C)NC(=O)N(Cc4ccc(F)cc4)C3=O)CC2)ccc1O 12191633 AMIKSVWVBCTJGE-MRDQGFSESA-N 469.557 3.694 0 50 JHAA CC[C@@H](C)n1cc(C(=O)NCCc2nc3ccc(OC)cc3[nH]2)c(=O)c(C(=O)N2CCCCCC2)c1 12217976 RFLQMQACAMDCHI-GOSISDBHSA-N 493.608 3.693 0 50 JHAA COC(=O)c1c(NC(=O)[C@@H]2CCOC2)c2cc(N[C@H](C)CCO)cnc2n1CCCc1ccccc1 14538728 DXUWIUDXBHYVAU-UYAOXDASSA-N 494.592 3.614 0 50 JHAA CCn1nc(C(=O)N2CCN(c3ccccc3)CC2)c2c1CCN(C(=O)c1ccc3ncccc3c1)C2 14742590 MGHTWCBQCYJVHB-UHFFFAOYSA-N 494.599 3.612 0 50 JHAA COCCN1C(=O)N(CCc2ccccc2)C2(CCN(Cc3c(F)cccc3Cl)CC2)C1=O 14747045 RMTSIYGTJGWVPE-UHFFFAOYSA-N 473.976 3.967 0 50 JHAA CCOC(=O)[C@@]1(CCOc2ccccc2)CCCN(Cc2ccc(N3CCNC3=O)cc2)C1 14971627 YWUSKYWREOOGCT-AREMUKBSSA-N 451.567 3.831 0 50 JHAA COC(=O)c1cc(CNC(=O)C2(N3CCCC3)CCCC2)cc(NC(=O)c2cccc(OC)c2)c1 14992343 QOUCKSVHOUSHBH-UHFFFAOYSA-N 479.577 3.759 0 50 JHAA COC(=O)[C@@H]1C[C@@H](NC(=O)c2cccc(-n3nc(C)cc3C)c2)CN1Cc1cccc(Cl)c1 15001150 FIMGXFULFLINJG-GGAORHGYSA-N 466.969 3.688 0 50 JHAA O=S(=O)(N[C@@H]1CCCC[C@@H]1N1CCN(c2ccccc2F)CC1)c1ccc(Cl)cc1 58085864 FFNDTDNFSMPSTD-IRLDBZIGSA-N 451.995 3.891 0 50 JHAA O=C(c1ccc2c(c1)OCO2)[C@@H]1[C@@H]2C(=O)N(C3CCCCC3)C(=O)[C@H]2[C@H]2c3ccccc3C=CN12 138057999 XDTVKLGGNGEFCO-VPBXCIAMSA-N 470.525 3.942 0 50 JHAA CCOc1ccccc1[C@H]1NC(=O)N(CC(=O)Nc2c(C)cccc2Cl)C2=C1C(=O)OC2 169758190 BZSKRJQDCKJIAF-OAQYLSRUSA-N 455.898 3.563 0 50 JHAA C[C@@H](CNC(=O)C1CCN(C(=O)c2ncn3c2CO[C@H](c2ccccc2)C3)CC1)c1ccccc1 169759031 DERFNOQTEUPONI-CPJSRVTESA-N 472.589 3.927 0 50 JHAA COc1ccc(CCN2C[C@@H](C(=O)N[C@H]3CCCc4c3[nH]c3ccccc43)CC2=O)cc1OC 409415239 XVJNORQHUYGBAZ-AVRDEDQJSA-N 461.562 3.770 0 50 JHAA CNC(=O)CC1CCN(S(=O)(=O)c2cc(C(F)(F)F)ccc2N[C@@H]2CC[C@H]2C2CC2)CC1 1875342660 BKXOCSXNRVMALB-ZWKOTPCHSA-N 473.561 3.843 0 50 JHAA COc1ccc(OC)c(N(CC(=O)NCc2ccccc2Cl)S(=O)(=O)c2ccccc2)c1 1118254 FRAUZIRLRKLZSZ-UHFFFAOYSA-N 474.966 3.869 0 50 JHAA Cc1c(-c2ccccc2)n(-c2cccc(C(F)(F)F)c2)c2nc3c(c(=O)n(C)c(=O)n3C)n12 9291026 GGIFTGJEWFJMSU-UHFFFAOYSA-N 453.424 3.670 0 50 JHAA CN(C(=O)Cn1cccn1)[C@@H](Cc1ccccc1)C1CCN(C(=O)c2cccc(-n3cccn3)c2)CC1 11840961 KNZKLMVAEZIRGY-MHZLTWQESA-N 496.615 3.691 0 50 JHAA COc1ccc(CCc2nc3cccnc3n2C2CCN(C(=O)c3cc(C)nn3C)CC2)cc1 11975209 SBXXJVDLYJVLNP-UHFFFAOYSA-N 458.566 3.744 0 50 JHAA CCn1cc(CN2CCC([C@]3(Cc4cccc(F)c4)NC(=O)N(CC(C)C)C3=O)CC2)c(C)n1 12195977 IWKSLEYKHDVVFX-SANMLTNESA-N 469.605 3.752 0 50 JHAA CCc1nc2cc(N)cc(C(=O)NC[C@H](c3ccc(F)cc3)N3CCCC3)c2n1CCCOC 12246170 NJCICYMQHGQECV-HSZRJFAPSA-N 467.589 3.923 0 50 JHAA O=C(NCCc1cccs1)c1cn(C[C@@H]2CCCO2)cc(C(=O)NC2CCCCCCC2)c1=O 12282137 ZQLNJJLVFNNIEL-FQEVSTJZSA-N 485.650 3.904 0 50 JHAA CCn1ncc(-c2ccnc3c(C(=O)N4c5cc(C)nn5[C@@H](C(F)(F)F)C[C@@H]4C)cnn23)c1C 13644750 MDIJLCTXLIHOKW-SCLBCKFNSA-N 472.475 3.968 0 50 JHAA CC1CCN(C(=O)[C@H]2CCCN(c3cccc4c3C(=O)N([C@@H](C)c3nccs3)C4=O)C2)CC1 14889512 IDFSWPCBJQKYFV-ROUUACIJSA-N 466.607 3.975 0 50 JHAA CN(Cc1ccc(OC2CCN(C(=O)[C@H]3CCOC(C)(C)C3)CC2)cc1)Cc1cnn(C)c1 15072030 MMSUMSCUBBQMMB-QFIPXVFZSA-N 454.615 3.627 0 50 JHAA COc1cc(=O)n2c(c1C(=O)N[C@H](C)c1ccco1)CCN(Cc1ccccc1Cl)CC2 20454032 IHSJOMWGGYDVHU-MRXNPFEDSA-N 455.942 3.653 0 50 JHAA CCCOc1ccc([C@H]2CC(=O)Nc3c2c(C)nn3-c2ccc(N3CCCC3)nn2)cc1OC 65362842 MHMIZDLAKDKEKL-GOSISDBHSA-N 462.554 3.842 0 50 JHAA COc1ccc([C@@H]2c3sc(=O)[nH]c3S[C@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)[C@@H]32)cc1 100833391 JPENLJDCZCIJEJ-ZMSDIMECSA-N 458.948 3.894 0 50 JHAA C[C@@H](OC(=O)C12C[C@H]3C[C@@H](CC(Cl)(C3)C1)C2)C(=O)NCC(=O)Nc1ccc(F)c(F)c1F 221953457 STCGRUOKYWSFQW-KWGHALGRSA-N 472.891 3.668 0 50 JHAA Cc1ccc(Cl)cc1N1C(=O)[C@@H]2[C@@H]3CCCN3[C@@]3(C(=O)Nc4ccc(Cl)cc43)[C@H]2C1=O 247878222 PTYYGYVGYINSFO-OSJYTEGDSA-N 456.329 3.733 0 50 JHAA Cc1ccc(C(=O)NCCn2c3nc4ccccc4[nH]c-3c(S(=O)(=O)c3ccccc3)c2=N)cc1 334158291 DNHOMOCEWSFWIS-UHFFFAOYSA-N 485.569 3.520 0 50 JHAA CC(=O)Nc1ccc(Cn2c(-c3ccc(Cl)cc3)nnc2N(C)C[C@@H]2CCCOC2)cn1 1359405447 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FRQHBSPOCKQCTL-IUODEOHRSA-N 474.867 3.686 0 50 JHAA O=C(c1cc(-c2ccccc2)on1)N1CC(=O)N(C2CCCCC2)C[C@@H](OCc2ccncc2)C1 14535611 JSRSNGATTNYRGV-QHCPKHFHSA-N 474.561 3.939 0 50 JHAA COc1cccc(-c2cc3c(n(CCN(C)C)c2=O)CCN(C(=O)c2cccc(F)c2F)C3)c1 14535719 YJHSIBDNNPBJRN-UHFFFAOYSA-N 467.516 3.562 0 50 JHAA COCc1ccc(C(=O)N[C@H](CC(C)C)c2nnc3n2CCN(Cc2cccc(C)c2)CC3)o1 19334159 QQBWSBYWDWGXGE-JOCHJYFZSA-N 465.598 3.901 0 50 JHAA Cc1ccc(C(=O)CN(C(=O)c2ccc(Cl)cc2)N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@@H]45)[C@H]3C2=O)cc1 239229171 UVBJHFDFVYTVDW-MAMHMVEESA-N 474.944 3.942 0 50 JHAA COc1cccc2c1OC[C@@H](NC(=O)C(=O)Nc1ccc(N(C)C3CCCCC3)c(F)c1)C2 728409564 IEEQWZBYSJPCPF-SFHVURJKSA-N 455.530 3.662 0 50 JHAA O=C(NCCC(=O)N1CCc2c(ncn2-c2ccc(F)cc2)C1)NC12CC3CC(CC(C3)C1)C2 1875271243 QVFPPSYAQYQPAB-UHFFFAOYSA-N 465.573 3.554 0 50 JHAA COc1cccc(C[C@@H](NC(=O)OC(C)(C)C)C(=O)NC[C@@H](CO)c2ccc(Cl)cc2)c1 1875318573 UOVROQNVLYYBNV-GHTZIAJQSA-N 462.974 3.677 0 50 JHAA CS(=O)(=O)N(CC(=O)N1CCN(c2cccc(Cl)c2)CC1)c1ccc(Cl)cc1Cl 2875721 STKWPYAWKDXFAB-UHFFFAOYSA-N 476.813 3.762 0 50 JHAA COc1cccc(CNC(=O)C2CCN(C(=O)N3CCOc4ccc(Cl)cc43)CC2)c1OC 8588419 JXIZSXQBAKJIRV-UHFFFAOYSA-N 473.957 3.704 0 50 JHAA COCCn1cc(C(=O)NC2CCCCCCC2)c(=O)c(C(=O)N(C)Cc2cccs2)c1 12217380 BQMRUZJKGHMYOW-UHFFFAOYSA-N 459.612 3.671 0 50 JHAA Cc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3c(C)cc(C)cc3C)[C@H]2C(C)C)cc1 12631639 SYDZLBZHUKYWHT-QFIPXVFZSA-N 450.626 3.598 0 50 JHAA C[C@@H](Cc1ccc2c(c1)OCO2)CN1CCc2c(c(C(=O)N3CCc4ccccc4C3)nn2C)C1 14741471 HHTQUMAFXRJJJK-IBGZPJMESA-N 472.589 3.584 0 50 JHAA COc1ccccc1C(=O)N[C@@H]1c2ccccc2C2(CCN(C(=O)c3cscn3)CC2)[C@H]1OC 14886455 JPHVIHCDJSYCNQ-PKTZIBPZSA-N 477.586 3.825 0 50 JHAA CN(C(=O)c1ccccn1)[C@@H](Cc1ccccc1)C1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1 14976895 QBWLFGPEUDQAFA-IGKIAQTJSA-N 485.584 3.844 0 50 JHAA O=C(CC1CCCC1)N1CCC([C@@]2(c3ccccn3)NC(=O)N(CCc3cccs3)C2=O)CC1 14983861 LGJXHEBJLVTCOQ-SANMLTNESA-N 480.634 3.952 0 50 JHAA CCOC(=O)N1CCN(C(=O)C2CCN(Cc3ccc(OCc4ccccc4)c(OC)c3)CC2)CC1 15856052 VJMZFQXAGZBCJL-UHFFFAOYSA-N 495.620 3.787 0 50 JHAA CCOc1ccc(I)cc1[C@H]1NC(=O)NC(C)=C1C(=O)Nc1ccccc1 16448158 CZYNDKFZFYKYRF-GOSISDBHSA-N 477.302 3.957 0 50 JHAA O=C(c1ccc(N2C(=O)[C@H]3CC=CC[C@H]3C2=O)cc1)c1ccc(N2C(=O)[C@@H]3CC=CC[C@H]3C2=O)cc1 17986952 XIXNZZFQOBPTIO-YCAMKHIRSA-N 480.520 3.829 0 50 JHAA O=C1C[C@@H](Nc2ccc(N3CCOCC3)cc2)C(=O)N1c1ccc(Cl)c(C(F)(F)F)c1 100707124 RNZPBRAPVSWFHC-GOSISDBHSA-N 453.848 3.939 0 50 JHAA CC1(C)C[C@@H](c2cccc(N3CCOCC3)c2)Nc2ccc(C(=O)NS(=O)(=O)C3CC3)cc21 202838427 CSJBKPPSSUQCIE-QHCPKHFHSA-N 469.607 3.580 0 50 JHAA in-vitro CC(=O)Oc1cc(Cc2ccc(N3C(=O)[C@@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)c(OC(C)=O)c2)ccc1N1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O 239331268 KJQRNCFSECOCEZ-FAMRQPPYSA-N 606.631 3.751 0 50 JHAA CC(=O)N[C@@H]1c2ccccc2C2(CCN(C(=O)c3n[nH]c4ccccc34)CC2)[C@H]1OCc1ccccn1 299767005 ACIPAKJCDDTWLE-VPUSJEBWSA-N 495.583 3.908 0 50 JHAA Cc1nn(C)cc1CN(C)[C@H](Cc1ccccc1)C1CCN(C(=O)Cc2cn3ccsc3n2)CC1 299768028 HLAHJKOCTMZFGL-RUZDIDTESA-N 490.677 3.962 0 50 JHAA CN(Cc1nc(O)c2ccccc2n1)C(=O)[C@H]1CC(=O)N(c2ccc3c(c2)Cc2ccccc2-3)C1 919680232 HKKNVXCODCQKHB-IBGZPJMESA-N 464.525 3.918 0 50 JHAA C[C@H]1CN(c2ccc(NC(=O)c3cc(-c4ccccc4)n4cnc(C(N)=O)c4n3)cc2F)C[C@H](C)O1 1875350090 AHLBANDYLZIONT-HOTGVXAUSA-N 488.523 3.500 0 50 JHAA O=C(Nc1cc(Cl)cc(Cl)c1)[C@H]1CCCN1C(=O)C1(n2cc(-c3cnsc3)nn2)CC1 1875354371 FUTMIGJDEGPERJ-QGZVFWFLSA-N 477.377 3.827 0 50 JHAA O=C(NCCN1C(=O)COc2ccccc21)c1cc(C2CC2)nc2onc(-c3ccccc3)c12 2325708501 VGPAALUFSHEQOJ-UHFFFAOYSA-N 454.486 3.923 0 50 JHAA O=C(C[C@H](c1ccc(O)cc1)C1CC1)N[C@H](Cc1ccc(Br)cc1F)C(=O)O 2325824228 VHIJMLNSPPEZMT-PKOBYXMFSA-N 450.304 3.990 0 50 JHAA COC(=O)c1ccc(NC(=O)CN(Cc2ccccc2)S(=O)(=O)c2cc(C)ccc2OC)cc1 2884077 NSDZPPTWSZUZFW-UHFFFAOYSA-N 482.558 3.620 0 50 JHAA COc1ccc(C[C@@]2(CCC(=O)N3CCC[C@@H](C(=O)c4ccccc4)C3)CCC(=O)N2)cc1OC 12164861 MKWMWZJYAARMBC-DFHRPNOPSA-N 478.589 3.797 0 50 JHAA COCCNC(=O)c1ccc(OC2CCN(Cc3cc(OC)ccc3F)CC2)c(Cl)c1 12467181 LLFTZAOAYJSVCL-UHFFFAOYSA-N 450.938 3.907 0 50 JHAA COc1cccc(CO[C@H]2CN(C(=O)CSc3ccccc3)CC(=O)N(Cc3ccccn3)C2)c1 14542473 XFBSDAYBMMYRQU-XMMPIXPASA-N 491.613 3.639 0 50 JHAA C[C@H](c1ccccn1)N(C)C(=O)c1cc(NC[C@H]2CC=CCC2)cc(S(=O)(=O)N(C)C)c1 14733233 GQBMQWKAOILULP-MOPGFXCFSA-N 456.612 3.933 0 50 JHAA CCN(CC)C(=O)[C@@H]1CCCN(C(=O)CC[C@@]2(Cc3cccc4ccccc34)CCC(=O)N2)C1 14880296 QKIRZIVPBILBRC-QDPGVEIFSA-N 463.622 3.918 0 50 JHAA Cn1cc(CCN[C@@H]2CCc3c(sc4ncn(Cc5cccc(Cl)c5)c(=O)c34)C2)cn1 14981094 PYGIKZCLURXNOM-GOSISDBHSA-N 453.999 3.583 0 50 JHAA CCC[C@@]1(C2CCN(C(=O)CC3=CCCCC3)CC2)NC(=O)N(CC[C@H]2CCCN2C)C1=O 14987891 YTFCDJFZKCAWPL-GJZUVCINSA-N 458.647 3.691 0 50 JHAA CNS(=O)(=O)c1cc(-c2nnc(Nc3ccc(C(=O)N(C)C)cc3)c3ccccc23)ccc1C 18130071 QDMFSFAIPJHHHF-UHFFFAOYSA-N 475.574 3.959 0 50 JHAA CC[C@H](C(=O)Nc1nn(Cc2cnn(C)c2)cc1Cl)n1nc(C(F)(F)F)c2c1CCC2 20607735 RVZUEZCJCYLEPM-CQSZACIVSA-N 455.872 3.612 0 50 JHAA COC(=O)c1sc2nc(CN3CCN([C@H]4CCc5ccccc5C4)CC3)ccc2c1NC(C)=O 22917697 ADDFYNGAOKLFGV-NRFANRHFSA-N 478.618 3.716 0 50 JHAA COc1ccc(NC(=O)N2CCN(c3ccc(Nc4ccc(C)cn4)nn3)CC2)cc1Cl 72139227 UBZAGKRKOVABHG-UHFFFAOYSA-N 453.934 3.940 0 50 JHAA COc1ccc([C@H]2Cn3cnc(C(=O)N4CCC(C(=O)NC5CCC(C)CC5)CC4)c3CO2)cc1 169758866 DWPBXOBQRADZRJ-SXKUEDQZSA-N 480.609 3.710 0 50 JHAA C[C@@]1(c2ccc3ccccc3c2)NC(=O)N(CC(=O)Nc2ccc(-n3cnc4ccccc43)nc2)C1=O 914455620 OXSLBGFKDWCVBT-NDEPHWFRSA-N 490.523 3.979 0 50 JHAA O=C(CC1(Cn2cnnn2)CCCCC1)NC[C@H](CN1Cc2ccccc2C1=O)c1ccccc1 1775971162 GKVGAMHCJUOKQI-HSZRJFAPSA-N 472.593 3.570 0 50 JHAA COc1ccc2c(ccn2CCNC(=O)CC2(c3oc(C)cc(=O)c3O)CCSCC2)c1 1776111463 ZCETUZSKOFHSOY-UHFFFAOYSA-N 456.564 3.588 0 50 JHAA O=C1CCCN1C[C@H](NC(=O)N1CCCN(c2ccc(C(F)(F)F)cn2)CC1)c1ccccc1 1875252137 FIICJPPAWPKIQG-FQEVSTJZSA-N 475.515 3.686 0 50 JHAA CC(C)(C)OC(=O)N1CCC(Oc2ccc(CNC[C@@H](O)CN3CCc4ccccc4C3)cc2)CC1 1875325063 HKUGILCTDKOGNW-RUZDIDTESA-N 495.664 3.974 0 50 JHAA Cc1ccc(S(=O)(=O)N(CC(=O)N2CCN(c3ccccc3)CC2)Cc2ccccc2)cc1 654503 GOAYKRJYKSGKJL-UHFFFAOYSA-N 463.603 3.535 0 50 JHAA COc1cc(NS(=O)(=O)c2ccc(NC(=O)[C@@H](C)Oc3ccc(Cl)cc3Cl)cc2)ncn1 1154321 LXRNYSOSBHBBBB-GFCCVEGCSA-N 497.360 3.999 0 50 JHAA CC(C)(C)OC(=O)N[C@@H]1C[C@H](C(=O)O)N(C(=O)OCC2c3ccccc3-c3ccccc32)C1 2577888 FJEXPICLVWOJSE-QVKFZJNVSA-N 452.507 3.988 0 50 JHAA CCOC(=O)c1c(NC2=NS(=O)(=O)c3ccccc32)sc(C(=O)OC(C)(C)C)c1C 2867148 YHVHTRNXTFLIBZ-UHFFFAOYSA-N 450.538 3.750 0 50 JHAA CCOC(=O)c1ccc2c(c1)N(CC)/C(=C/C=c1/sc3nc4ccccc4n3c1=O)N2CC 3146744 GGPMNLIPZWKYHZ-JFMUQQRKSA-N 460.559 3.793 0 50 JHAA CCC[C@]1(C2CCN(C(=O)C(=O)c3ccccc3)CC2)NC(=O)N(CCc2cccs2)C1=O 11973471 LVQBNMHNBMOXEI-RUZDIDTESA-N 467.591 3.503 0 50 JHAA O=C(c1ccc2ccccc2c1)N1CCC([C@@]2(c3ccccn3)NC(=O)N(C[C@@H]3CCCO3)C2=O)CC1 11982988 JAXUYXKGTZZBCQ-OUTSHDOLSA-N 498.583 3.713 0 50 JHAA COC(=O)c1c(S(=O)(=O)Nc2ccc3c(c2)CCC3)sc2c1CCN(C(=O)C1=CCCC1)C2 12246674 BTGMLTSQAHYLPG-UHFFFAOYSA-N 486.615 3.819 0 50 JHAA COCC[C@@H]1CCCCN1C(=O)C[C@@]1(c2ccccc2)CC(=O)N(Cc2cccs2)C1=O 12279637 BZKHEWSPXYEFDV-CPJSRVTESA-N 454.592 3.753 0 50 JHAA Cc1nn(C)cc1CN1CCC2(CC1)C(=O)N(CCCc1cccnc1)C(=O)N2Cc1ccccc1 14538571 BRNUQLGZXUKHPT-UHFFFAOYSA-N 486.620 3.555 0 50 JHAA COc1ccc(CCN2C(=O)N(C)C(=O)C23CCN(C[C@@H](C)Cc2ccc4c(c2)OCO4)CC3)cc1 14744516 INKDCMHBPQRPRE-FQEVSTJZSA-N 493.604 3.574 0 50 JHAA COCCN1C(=O)N(CCc2ccc(OC)cc2)C2(CCN(Cc3cc4ccccc4[nH]3)CC2)C1=O 14747765 LLWBQGPKRONUGG-UHFFFAOYSA-N 490.604 3.664 0 50 JHAA Cc1ccc(C[C@@]2(CCC(=O)NCC3(N4CCOCC4)CCCCCC3)CCC(=O)N2)cc1 14961307 XJRJTLSRPAGUNX-AREMUKBSSA-N 455.643 3.508 0 50 JHAA O=C1C[C@H](C(=O)N2CCOc3ccc(CN4CCN(c5ccccc5)CC4)cc3C2)c2ccccc2N1 14979433 ZXKAOBXBFLFJQA-SANMLTNESA-N 496.611 3.856 0 50 JHAA Cn1c(CN2C(=O)c3cccc(N4CCC(C(=O)N5CCCCC5)CC4)c3C2=O)nc2ccccc21 14986050 QYMDCHDUBDUSLS-UHFFFAOYSA-N 485.588 3.598 0 50 JHAA Cc1cccnc1CCNC(=O)c1cnn(-c2ncc3c(n2)-c2ccccc2CC3)c1C1CC1 14986126 UMHQWZIJIXMMOA-UHFFFAOYSA-N 450.546 3.981 0 50 JHAA Cc1ccccc1-c1ccccc1C(=O)N1CCOc2ccc(CN3CCN(CCO)CC3)cc2C1 23362808 UFAQHLHKVXLOIH-UHFFFAOYSA-N 485.628 3.807 0 50 JHAA CC(C)(C)OC(=O)N1CCN(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)CC1 71788162 LWNSUKWTIGDXFE-QHCPKHFHSA-N 495.576 3.531 0 50 JHAA Cc1nc(N2CCC(NC[C@@H]3C[C@H]4C=C[C@H]3C43CC3)CC2)nc2cc(S(C)(=O)=O)ccc12 104329418 WKYXGPBVYKMLOS-NJNPRVFISA-N 452.624 3.502 0 50 JHAA Cc1ccc([C@@H]2c3sc(=O)[nH]c3S[C@@H]3[C@H]4C[C@@H]([C@@H]5C(=O)N([C@H](CC(C)C)C(=O)O)C(=O)[C@@H]54)[C@H]23)cc1 238924320 RZEQDWUQVYCUPE-BEZDPQFQSA-N 512.653 3.717 0 50 JHAA O=C(Nc1cnn(-c2ccc(C(=O)N3CCCC[C@@H]3CCn3ccnc3)cc2)c1)c1ccoc1 299784398 ZVMZNPVZDQETQK-JOCHJYFZSA-N 458.522 3.999 0 50 JHAA Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)c3cc(=O)c4cc(Cl)ccc4o3)cc2)n1 1775965301 SPOJEPQKPKXTJF-UHFFFAOYSA-N 484.921 3.906 0 50 JHAA Cc1cncc(CC(=O)N2CCC[C@H]([C@H]3CCN(C(=O)c4ccn(-c5ccccc5)n4)C3)C2)c1 1875361262 RALHVEXZIVBHTR-GOTSBHOMSA-N 457.578 3.519 0 50 JHAA COC(=O)C1=CN([C@H](C)c2ccccc2)C=C(C(=O)OC)C1c1cc(OC)c(OC)c(OC)c1 717246 KQACJIAQZHAEKS-MRXNPFEDSA-N 467.518 3.987 0 50 JHAA biogenic,in-vitro O=c1cc(CSc2ccc(Cl)cc2)nc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)[nH]1 1057287 XPCIPNOBROVNBQ-UHFFFAOYSA-N 470.982 3.767 0 50 JHAA COc1cc(CN(Cc2cccnc2)S(=O)(=O)c2cccc(F)c2)ccc1O[C@H]1CCOC1 11786201 ASKVTBOTQHOFKT-NRFANRHFSA-N 472.538 3.788 0 50 JHAA COc1cccc(CN2CCC([C@]3(CCCc4ccccc4)NC(=O)NC3=O)CC2)c1OC 11974407 YJVVRNRMBXSJQB-SANMLTNESA-N 451.567 3.517 0 50 JHAA CC(C)Cn1nc(C(=O)N2CCOCC2)c2c1CC[C@H](NCc1ccc(C(F)(F)F)cc1)C2 14534170 DNNGXAHZKKCTSG-IBGZPJMESA-N 464.532 3.677 0 50 JHAA Cc1ccc([C@@H](C)CCN2CCc3c(c(C(=O)N[C@@H](C)c4ccccc4)nn3CCO)C2)o1 14537426 TYVDSMLCWJRTCC-ICSRJNTNSA-N 450.583 3.820 0 50 JHAA COc1cccc(C[C@H](C2CCN(C(=O)Cc3ccsc3)CC2)N(C)C(=O)c2ccn(C)n2)c1 14963222 OPLXILZOIIKSOY-XMMPIXPASA-N 480.634 3.655 0 50 JHAA COCc1ccc(C(=O)NCc2c(C)ncc3c2CCN(C(=O)Cc2ccc(Cl)cc2)C3)o1 14984055 KIJHPYXFTZBWGA-UHFFFAOYSA-N 467.953 3.840 0 50 JHAA Cc1ccc(/C=C2\SC(=O)N(CCC(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)C2=O)cc1 16667415 ATHKRIUGLDVKQO-HKWRFOASSA-N 476.558 3.858 0 50 JHAA Cn1c(C(=O)N2CCC3(CC2)C[C@H]3C(=O)N2CCN(Cc3cccc(F)c3)CC2)cc2ccccc21 19300699 LYHJIAHGXWXBHO-DEOSSOPVSA-N 488.607 3.904 0 50 JHAA O=c1c2c3c(sc2ncn1Cc1ccncc1)C[C@@H](NCc1cc(F)c(F)c(F)c1)CC3 20363498 UWAWASSVIGIEAM-HNNXBMFYSA-N 456.493 3.966 0 50 JHAA CCc1c(C(=O)NCC2(N3CCOCC3)CCCCCC2)c(=O)cc(C)n1Cc1ccc(OC)cc1 20920938 UYMGDGPWZPKWHS-UHFFFAOYSA-N 495.664 3.931 0 50 JHAA COc1cccc(-c2noc(CC3CCN(C(=O)c4cc(OC)c(OC)c(OC)c4)CC3)n2)c1 169776408 HTFMFIXLLYLLSH-UHFFFAOYSA-N 467.522 3.866 0 50 JHAA O=C(CCN1C(=O)[C@H]2[C@H]3C=C[C@H]([C@H]2C1=O)[C@@H]1C[C@@H]31)OCC(=O)c1ccc(-c2ccccc2)cc1 239287424 CTNAAOQXKLYFPS-IRMULARKSA-N 455.510 3.523 0 50 JHAA COc1ccc([C@@H](CC(=O)NCC(C)(C)N2CCOCC2)c2ccc3cccnc3c2O)cc1 1776111473 AGLGBDVQQZKBSH-HSZRJFAPSA-N 463.578 3.698 0 50 JHAA COc1ccc(-c2oc3cc4c(cc3c2CC(=O)NCCC(=O)Nc2cccnc2)OCO4)cc1 1857526338 BJYGXHOGRWBCKA-UHFFFAOYSA-N 473.485 3.920 0 50 JHAA Cc1cc(C(=O)N(CC(=O)Nc2ccccc2F)Cc2ccc(Cl)cc2)ccc1S(N)(=O)=O 1875361829 DEUOZEGUJSANKK-UHFFFAOYSA-N 489.956 3.716 0 50 JHAA CC[C@H](C)C[C@H](NC(=O)c1ccc(NS(=O)(=O)c2ccc(Br)s2)cc1)C(=O)O 2325852138 UQAUULKHVRXYQG-FZMZJTMJSA-N 489.413 3.931 0 50 JHAA O=C(Nc1ccc(Cc2nnc3n2CCCCC3)cc1)[C@H](c1ccccc1)N1CCC(O)CC1 2325853524 SGNSLQUVZBYDBH-SANMLTNESA-N 459.594 3.732 0 50 JHAA Cc1cccn2cc(-c3cccc(NS(=O)(=O)c4ccc(C(=O)N5CCOCC5)cc4)c3)nc12 2325879205 MPNLODLLFCMBLP-UHFFFAOYSA-N 476.558 3.583 0 50 JHAA O=C1CC[C@@H](N2Cc3cc(NC(=O)N4CC[C@H](C(F)(F)F)c5ccccc54)ccc3C2=O)C(=O)N1 2325901499 IOGJBYYOSBIOMO-PKOBYXMFSA-N 486.450 3.536 0 50 JHAA Cc1ccc(-c2cc(C(=O)N3CCN(S(=O)(=O)c4ccccc4)CC3)c3ccccc3n2)o1 1073343 OQOFRTKXGJABRC-UHFFFAOYSA-N 461.543 3.950 0 50 JHAA Nn1cnnc1S[C@@H]1c2cccc3cccc(c23)[C@H]1NS(=O)(=O)c1ccc(Cl)cc1 1128636 CVZLKWAZYVPWRC-RTBURBONSA-N 457.968 3.665 0 50 JHAA COc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)NCc4cccnc4)cc3n2)cc1OC 1220023 VBVCUDBKPCQVCS-UHFFFAOYSA-N 457.412 3.757 0 50 JHAA CN(C[C@H](CC(=O)Nc1nncs1)c1ccccc1)S(=O)(=O)c1ccc(Br)cc1 3627423 APVAMKZILYQDTF-HNNXBMFYSA-N 495.424 3.734 0 50 JHAA CCOC(=O)[C@H]1CCCN(C(=O)c2cc3nc(-c4cccc(OC)c4)cc(C(F)(F)F)n3n2)C1 4195756 LLQYMTZXJVPODZ-HNNXBMFYSA-N 476.455 3.839 0 50 JHAA CCOc1ccccc1N(CC(=O)NCCc1ccc(OC)c(OC)c1)S(=O)(=O)c1ccccc1 9057542 GHPJRGVZFYBJSX-UHFFFAOYSA-N 498.601 3.657 0 50 JHAA COCCCN1C(=O)C[C@@](CC(=O)N2CC[C@@H](c3ccccc3Cl)C2)(c2ccccc2OC)C1=O 11840157 PBNQRJOLMXTJQQ-WINIVTDRSA-N 499.007 3.788 0 50 JHAA COCCNC(=O)c1ccc(OC)cc1OC1CCN(Cc2ccc(F)cc2Cl)CC1 11945294 SGWSYDXQVSAJPE-UHFFFAOYSA-N 450.938 3.907 0 50 JHAA Cc1cc(-c2ccnc(-n3ncc(C(=O)NCCCN4CCCC4=O)c3C3CC3)n2)c(C)s1 11973566 JSOOELDQENJQNP-UHFFFAOYSA-N 464.595 3.627 0 50 JHAA COc1ccc(C(=O)NC[C@H]2Cc3cc(-c4ccc(S(C)(=O)=O)cc4)ccc3O2)c(OC)c1OC 12056137 DQCWMKVXXCYMCT-LJQANCHMSA-N 497.569 3.516 0 50 JHAA CCn1ncc(-c2ccnc3c(C(=O)N4c5cc(C)nn5[C@H](C(F)F)C[C@@H]4C)cnn23)c1C 13644692 PUFYIAMTRLBWPG-UGSOOPFHSA-N 454.485 3.671 0 50 JHAA O=C(NC1CC1)c1cn(Cc2ccccc2)cc(C(=O)N2CCC[C@H](c3ccccc3)C2)c1=O 14984762 WLUNUJFWTDRXIS-QFIPXVFZSA-N 455.558 3.809 0 50 JHAA CC(=O)N/C(=C/c1ccc(OS(=O)(=O)c2ccc(C)cc2)cc1)C(=O)NCc1ccccc1 16225586 ZQAFJYZHCFMRRM-LFVJCYFKSA-N 464.543 3.556 0 50 JHAA CC[C@@H](C)NC(=O)c1cn(C2CCCC2)cc(C(=O)N2CCN(Cc3cccc(F)c3)CC2)c1=O 20271797 ACEJMMPJGHOFBZ-LJQANCHMSA-N 482.600 3.589 0 50 JHAA O=C(c1ccc(F)cc1)[C@@H]1[C@@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@@H]2[C@H]2c3ccccc3C=NN21 247793490 BKRNNNGRVLWANT-AFXVXQJMSA-N 457.436 3.726 0 50 JHAA CC1(C(=O)N2CCC([C@@]3(Cc4ccc(F)cc4)NC(=O)N([C@H]4CCOC4)C3=O)CC2)CCCCC1 299769711 PJJHBHBUIJBHKG-WXVAWEFUSA-N 485.600 3.657 0 50 JHAA COCCN(C[C@@H]1CCCN2CCCC[C@H]12)C(=O)CCCCCN1Cc2ccccc2C1=O 409414440 QTONBHDNPMASFP-UKILVPOCSA-N 455.643 3.942 0 50 JHAA biogenic C[C@H]1CN(C(=O)c2ccc(CN/C=C3/C(=O)N(c4ccccn4)C(=O)c4ccccc43)cc2)C[C@H](C)O1 1875256079 GIKLXIWMBUINBI-TZPGLHDLSA-N 496.567 3.649 0 50 JHAA COc1cc(OC)cc(N2CC[C@H](NC(=O)C3CCN(Cc4ccc(Cl)s4)CC3)C2=O)c1 2325842846 KNDXTMHKNJVQAZ-FQEVSTJZSA-N 478.014 3.552 0 50 JHAA CC(C)(C)c1ccc(C(=O)N2CSC[C@@H]2C(=O)O[C@H]2C[C@@H](c3ccccc3)NC2=O)cc1 2325876925 FEBIDMOUNCDLAO-HBMCJLEFSA-N 452.576 3.672 0 50 JHAA NC(=O)CSc1oc(-c2ccc(F)cc2)nc1S(=O)(=O)c1ccc(Br)cc1 1058770 GJICNHCMVJSTFY-UHFFFAOYSA-N 471.329 3.653 0 50 JHAA O=C(Cc1ccc(Br)cc1)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 1150615 ZPGMPUHZXVTXBF-UHFFFAOYSA-N 452.355 3.888 0 50 JHAA C[C@@H]1CCCCN1CCCNC(=O)Cn1ncc2c3ccccc3n(Cc3ccccc3)c2c1=O 8610984 JAXNZKQCFJRUDU-OAQYLSRUSA-N 471.605 3.780 0 50 JHAA COc1ccc(/C=C/C(=O)OCC(=O)c2ccc(Cl)cc2)cc1S(=O)(=O)N1CCCCC1 8632175 UXKOSFWSGQSHLE-WUXMJOGZSA-N 477.966 3.963 0 50 JHAA O=C(NCC1(c2ccccc2)CCCC1)[C@@H]1CC12CCN(C(=O)Cn1c(=O)oc3ccccc31)CC2 11813524 NFYWLWFJLUGWHB-QFIPXVFZSA-N 487.600 3.851 0 50 JHAA CCCc1nc2cccnc2n1C1CCN(C(=O)Cc2cc(OC)c(OC)c(OC)c2)CC1 11911537 RYRPIMJZAVPMFU-UHFFFAOYSA-N 452.555 3.816 0 50 JHAA CC[C@]1(C2CCN(Cc3ccc(OC)cc3)CC2)NC(=O)N(CCc2ccc(OC)cc2)C1=O 12041766 RAVVEUYMUQXQIU-HHHXNRCGSA-N 465.594 3.859 0 50 JHAA CCOC(=O)[C@@H]1CCCN(C2CCN([C@H]3CCC(=O)N(Cc4ccc(Cl)cc4)CC3)CC2)C1 12131266 BFVRNZMILAHCIH-GGAORHGYSA-N 476.061 3.961 0 50 JHAA COc1cccc(CCNCc2cc3ccc(SC)cc3nc2N2CCN(C(C)=O)CC2)c1 12157360 QDEBDMSCPORUNB-UHFFFAOYSA-N 464.635 3.966 0 50 JHAA O=C(CCc1nc2cc(F)ccc2[nH]1)N1CC[C@H]2[C@H](CCC(=O)N2CCc2cccc(F)c2)C1 12245726 NFZBNQDNACCNGW-JPYJTQIMSA-N 466.532 3.856 0 50 JHAA COc1ccc(N2C(=O)C[C@@H](N3CCC(C(O)(c4ccccc4)c4ccccc4)CC3)C2=O)cc1 13686739 WQPNHBSYDQTMPO-AREMUKBSSA-N 470.569 3.975 0 50 JHAA O=C1C[C@H](N2CCN(C(c3ccccc3)c3ccccc3)CC2)C(=O)N1CCc1ccccc1 19817705 QTRYFTRMCOVMCP-SANMLTNESA-N 453.586 3.764 0 50 JHAA CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(C(C)C)cc3)c(=O)n2[C@@H]1c1ccccc1OC 22107815 SRYJRMVKAPANCC-WLGHQHAYSA-N 476.598 3.930 0 50 JHAA CCCN1CCN([C@H]2CCc3c(sc4ncn(CCc5ccc(F)cc5)c(=O)c34)C2)CC1 23362491 FZKXHQLWSLIQBS-FQEVSTJZSA-N 454.615 3.725 0 50 JHAA Nc1ccc(C(=O)Nc2cccc(-c3nc(N4CCOCC4)c4oc5ncccc5c4n3)c2)cn1 34048998 YBPIBGNBHHGLEB-UHFFFAOYSA-N 467.489 3.504 0 50 JHAA in-vitro O=C(c1ccccn1)N1CCc2cc3ccc2[C@H]1c1cccc(c1)OCCCn1cc(nn1)CO3 952865531 ZTAVETNRYLRATJ-AREMUKBSSA-N 467.529 3.823 0 50 JHAA Cc1nn(Cc2ccccc2)c(C)c1[C@H]1COCCN1C(=O)c1cc2c(cc1Cl)NC(=O)CO2 1875347905 YMYXXIPYCRLABH-OAQYLSRUSA-N 480.952 3.746 0 50 JHAA Cc1cc(F)ccc1N1CCC[C@@H](NC(=O)N[C@@H]2CCCN(c3ccc(F)cc3C)C2=O)C1=O 2325816574 BAAQSGLWNQNFPG-WOJBJXKFSA-N 470.520 3.572 0 50 JHAA CN(CCOc1cccc(NC(=O)N[C@H]2CCN(c3ccccn3)C2)c1)C(=O)OC(C)(C)C 2325874264 GDGHEQAJFBKBIV-IBGZPJMESA-N 455.559 3.728 0 50 JHAA O=C(CSc1nc2sc3c(c2c(=O)n1-c1ccccc1)CCCCC3)N1CCOCC1 1098150 UWSSWKWBAVVWPS-UHFFFAOYSA-N 455.605 3.667 0 50 JHAA Cc1ccc(N(CC(=O)NCCSc2ccccn2)S(=O)(=O)c2ccc(C)cc2)cc1 6348498 APYWEXIQNZYYFU-UHFFFAOYSA-N 455.605 3.802 0 50 JHAA CCOC(=O)c1ccc(NC(=O)C2=C(C)Nc3nc(CCCO)nn3[C@H]2c2ccc(Cl)cc2)cc1 9637245 UMOLMIFMEZKEGX-QFIPXVFZSA-N 495.967 3.961 0 50 JHAA O=C(C1CCN(c2cccc3c2C(=O)N(Cc2ccc(Cl)cc2)C3=O)CC1)N1CCCC1 12157925 YDWKJVDJINOWOA-UHFFFAOYSA-N 451.954 3.975 0 50 JHAA Cc1cccc(CN2CCC([C@@]3(Cc4ccc(F)cc4)NC(=O)N(CCCN(C)C)C3=O)CC2)c1 12192170 VHLLDYDRLGOQAZ-MUUNZHRXSA-N 480.628 3.831 0 50 JHAA O=C(CCC1CCCCC1)N1CCC([C@@]2(c3ccccn3)NC(=O)N(C[C@@H]3CCCO3)C2=O)CC1 12247891 QLYPDVSYVWJSGF-CUNXSJBXSA-N 482.625 3.607 0 50 JHAA Cc1ccc(C(=O)Nc2ccccc2C(=O)N2CCCC2)cc1S(=O)(=O)N1CCCCC1 15609610 BDJFOBGUOZPGCP-UHFFFAOYSA-N 455.580 3.658 0 50 JHAA CCOc1cccc(NC(=O)C[C@@H]2C(=O)N(c3ccccc3)C(=S)N2NC(=O)c2ccccc2)c1 15799023 XFHCLNODIJVMFH-JOCHJYFZSA-N 488.569 3.761 0 50 JHAA O=C(CN(c1ccccc1)S(=O)(=O)c1ccc(Cl)cc1)N1CCN(c2ccccc2)CC1 16225699 TXPNVSUQHOZVAW-UHFFFAOYSA-N 469.994 3.884 0 50 JHAA COCCNC(=O)[C@@H]1C[C@H](NCc2ccc(OC)c3ccccc23)CN1Cc1ccccc1Cl 19743297 CHWZPBDFTQJCCE-OFVILXPXSA-N 482.024 3.997 0 50 JHAA Cn1cc(C2=NN(c3nc(-c4cccs4)cc(C(F)(F)F)n3)[C@@](O)(C(F)(F)F)C2)cn1 20613855 YUUOATKOBOEOHM-HNNXBMFYSA-N 462.379 3.823 0 50 JHAA Cc1coc2cc3oc(=O)c(CC(=O)NCCCC(=O)NC[C@H]4CC[C@H](C(=O)O)CC4)c(C)c3cc12 252695379 ZCBLPDYWQJVPMJ-IYARVYRRSA-N 496.560 3.602 0 50 JHAA biogenic COc1ccc2cc(-c3oc4cc(C)oc(=O)c4c3CC(=O)NCCc3ncn(C)n3)ccc2c1 1848442864 MAPNDJAPXXYCAX-UHFFFAOYSA-N 472.501 3.553 0 50 JHAA COc1ccc2cc1OCCCN(C[C@H]1CCOC1)CC(=O)NCCc1c([nH]c3ccccc13)C2 1857703225 YHORRAGPUQDJCG-OAQYLSRUSA-N 477.605 3.547 0 50 JHAA COc1ccc(C(=O)N2CCCOc3cccc(c3)CC[C@H]3CCCCN3CC2)cc1OCCN 1857705481 JGGABLFBZWHGST-XMMPIXPASA-N 481.637 3.745 0 50 JHAA O=C(C[C@@H](O)c1ccc(Cl)cc1)NC1CCN(C(=O)c2cnc3c(F)cccc3c2)CC1 1875379105 NIZJMBADEBQUJT-OAQYLSRUSA-N 455.917 3.872 0 50 JHAA CC1CCN([C@H](C)Cn2c(Cc3ccsc3)nnc2N2CCC[C@H](c3nc(N(C)C)no3)C2)CC1 2325812313 FZGHAMZAGQTGIA-CTNGQTDRSA-N 498.701 3.884 0 50 JHAA NC(=O)[C@H](OC(=O)[C@@H]1CCN(c2cc(Cl)ccc2Cl)C1=O)c1cccc(Br)c1 2325843792 PWMBLHMJYBENKE-CZUORRHYSA-N 486.149 3.879 0 50 JHAA O=S(=O)(c1ccc(Cl)c(-c2nnc(-c3ccc(Br)cc3)o2)c1)N1CCOCC1 1053316 IJXIDDADEIRPAE-UHFFFAOYSA-N 484.759 3.840 0 50 JHAA CCOC(=O)CSc1nc2ccc(I)cc2c(=O)n1Cc1ccccc1 1112213 LYQQKQIDFBWLBV-UHFFFAOYSA-N 480.327 3.705 0 50 JHAA Cc1cc(C)c(S(=O)(=O)N2CCCN(S(=O)(=O)c3cc(C)c(C)cc3C)CC2)cc1C 1158840 BZWXAFAJWORWRR-UHFFFAOYSA-N 464.653 3.622 0 50 JHAA COc1ccc(CN2C(=O)[C@@](O)(CC(=O)c3ccc(OC)c(OC)c3)c3ccccc32)cc1OC 2854726 FOSHSDLXAXMTGO-HHHXNRCGSA-N 477.513 3.728 0 50 JHAA COc1cccc([C@@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C\c4ccc(O)cc4)c(=O)n32)c1 2955051 BTXPUULELSNAAO-LWUPDDLQSA-N 497.576 3.588 0 50 JHAA COC(=O)c1ccc(NC(=O)COc2ccc(S(=O)(=O)Nc3ccc(C)cc3)cc2C)cc1 3016834 FAGMQNZECHLYEW-UHFFFAOYSA-N 468.531 3.908 0 50 JHAA CCc1ccc(CN2CCC([C@]3(CC)NC(=O)N(Cc4ccc5c(c4)OCO5)C3=O)CC2)o1 12154402 YYHMHFPOKTUQRT-VWLOTQADSA-N 453.539 3.684 0 50 JHAA Cc1ccc(S(=O)(=O)N2C[C@@H](C)N(C(=O)CSc3nc4ccccc4[nH]3)[C@H]2C(C)C)cc1 13839554 CSVQMJBBCLNODH-VGSWGCGISA-N 472.636 3.867 0 50 JHAA Cc1ccc(S(=O)(=O)N(CC(=O)N2CCN(Cc3ccccc3)CC2)c2ccccc2C)cc1 14166505 QNRAMODFMSTXIT-UHFFFAOYSA-N 477.630 3.843 0 50 JHAA Cc1cc(Cl)ccc1O[C@H](C)C(=O)N1CCC2(CC1)C[C@H]2C(=O)NCCc1ccccn1 14882476 ACYQWJBDHQUDJP-NQIIRXRSSA-N 455.986 3.798 0 50 JHAA Cc1cc(=O)c(C(=O)N[C@H](C)c2nccs2)c(Cc2cccc(F)c2)n1CCCN1CCOCC1 14995570 STDOLTBIMNFBQA-LJQANCHMSA-N 498.624 3.556 0 50 JHAA O=C(CN1N=N[C@@H]2C(=O)N(c3ccc(Cl)cc3Cl)C(=O)[C@H]21)Nc1ccc(Br)cc1 18162348 YAWWLNOZRJCGST-HOTGVXAUSA-N 497.136 3.688 0 50 JHAA O=S(=O)(c1ccccc1)c1nc(-c2ccc(Cl)cc2)oc1NCCCN1CCOCC1 19938619 KBWJVUZUMUINRM-UHFFFAOYSA-N 461.971 3.962 0 50 JHAA COC(=O)[C@@H]1C[C@H](NC(=O)c2ccccc2C(F)(F)F)CN1Cc1ccc(OC)c(C)c1 55042138 VWMWYSYGBXHMCQ-LPHOPBHVSA-N 450.457 3.568 0 50 JHAA COc1cc(C[C@]2(CCC(=O)N[C@H](C)C34C[C@H]5C[C@@H](CC(O)(C5)C3)C4)CCC(=O)N2)ccc1F 243932498 BWDJMMLPOLLMFO-QJGRZLIDSA-N 472.601 3.642 0 50 JHAA COc1cc2c(cc1OC)CC(=O)N(CC(=O)N[C@H]1CCCc3c1[nH]c1ccc(F)cc31)C=C2 252510181 ZDEHOOGBNBHOIL-NRFANRHFSA-N 463.509 3.873 0 50 JHAA O=C(O)c1cccc(S(=O)(=O)N2CCCOc3cccc(c3)CC[C@@H]3CCCCN3CC2)c1 1857702521 MMTHYQVGGSESKW-QFIPXVFZSA-N 472.607 3.645 0 50 JHAA CC1(C)O[C@@H]2[C@@H](OCc3ccccc3)O[C@H](C(O)=C([N+]#N)S(=O)(=O)c3ccccc3)[C@@H]2O1 1857795433 WNFRNJXAZOPOJP-JKBKZWBZSA-O 459.500 3.502 0 50 JHAA CCNS(=O)(=O)c1ccc(CNC(=O)Nc2cccc(NC(=O)Nc3ccccc3)c2)cc1 1875319582 IZTGXBQSXOLXKU-UHFFFAOYSA-N 467.551 3.951 0 50 JHAA O=C(NCc1ccc(-n2cnc3ccccc32)cc1)Nc1cccc(Cn2cccnc2=O)c1 2325704785 LNATUTXDDFFCAO-UHFFFAOYSA-N 450.502 3.952 0 50 JHAA Cc1cnn(C2CCN(C(=O)C(=O)NCCc3c(C)[nH]c4c(Cl)ccc(Cl)c34)CC2)c1 2325820345 PLAHXEGGLOIYSE-UHFFFAOYSA-N 462.381 3.810 0 50 JHAA O=C(COc1ccc(S(=O)(=O)NCc2ccccc2)cc1Cl)Nc1ccc2c(c1)OCCO2 1119767 CEUCQJBWPODDOM-UHFFFAOYSA-N 488.949 3.607 0 50 JHAA Cc1cc(C)c(NC(=O)CN(c2ccc(I)cc2)S(C)(=O)=O)c(C)c1 2838236 DNUJFJPALPUKIC-UHFFFAOYSA-N 472.348 3.621 0 50 JHAA Cc1csc([C@H](C)N(C)C(=O)C[C@]2(c3ccccc3)CC(=O)N(Cc3ccncc3)C2=O)n1 11913701 ZFHHABHLDKJFIF-AVRWGWEMSA-N 462.575 3.653 0 50 JHAA Cc1ccc2c(CC(=O)NC[C@@H]3CCC4(CCN(Cc5ccccc5)CC4)O3)cc(=O)oc2c1 12055854 ZNETWMXJRQNFFL-QHCPKHFHSA-N 460.574 3.974 0 50 JHAA CN1C(=O)C[C@@](CC(=O)N2CCCC[C@H]2c2nccn2C)(c2ccc(-c3ccccc3)cc2)C1=O 12150882 FFHKTSZCRLRIKF-NEKDWFFYSA-N 470.573 3.858 0 50 JHAA Cc1noc(C)c1CO[C@H]1CN(Cc2c[nH]nc2-c2ccccc2)CC(=O)N(CC(C)C)C1 14542969 KFWTYRXJHGVSKV-QFIPXVFZSA-N 451.571 3.567 0 50 JHAA Cn1nc(C(=O)N2CCc3ccccc3C2)c2c1CC[C@@H](NC1CCN(Cc3ccccc3)CC1)C2 14751701 QROIQXWFJDKDTQ-AREMUKBSSA-N 483.660 3.730 0 50 JHAA COCCCN1C(=O)C[C@@](CC(=O)NCc2csc(-c3cccs3)n2)(c2ccccc2C)C1=O 14884713 ZLRCRMHFOFJADI-VWLOTQADSA-N 497.642 3.920 0 50 JHAA COc1cccc(CCNc2ncnc3sc(C(=O)N4CCC(N5CCOCC5)CC4)c(C)c23)c1 19225227 XKVQCOQMQDCMMT-UHFFFAOYSA-N 495.649 3.600 0 50 JHAA COc1ccc([C@@H]2C[C@@H](C(F)(F)F)n3nc(C(=O)NCCCn4ccnc4)cc3N2)cc1OC 101297062 DMRAFMLFNLCGNI-KXBFYZLASA-N 478.475 3.577 0 50 JHAA CN1CCC[C@@H](C(=O)N2CCC([C@H](Cc3ccccc3)N(C(=O)c3ccccn3)C3CC3)CC2)C1 104512802 MEQIRHFBNFIBOS-SQHAQQRYSA-N 474.649 3.878 0 50 JHAA O=C(CN1C(=O)N[C@H](c2ccc(Cl)cc2)C2=C1COC2=O)Nc1ccc(F)c(Cl)c1 169764787 DUFRQVOPRWOGGH-GOSISDBHSA-N 450.253 3.648 0 50 JHAA C[C@H](NC(=O)COc1ccc(-c2ccc(F)cc2)cc1CN1CCN(C)CC1)c1nccs1 299799503 SARARQXMJSRUKG-SFHVURJKSA-N 468.598 3.953 0 50 JHAA COC(=O)c1ccc(NC(=O)c2ccc(N(C)S(=O)(=O)c3ccc(OC)cc3)cc2)cc1 1058506 PUJUCFFCLIFVSW-UHFFFAOYSA-N 454.504 3.559 0 50 JHAA O=C(CCC(=O)Nc1nc(-c2cc3ccccc3oc2=O)cs1)NCc1ccc2c(c1)OCO2 1133383 KDJBJXBIPFHCIK-UHFFFAOYSA-N 477.498 3.680 0 50 JHAA COc1ccc2c(c1)-c1nc(-n3ncc(C(=O)NCc4cccc(C)n4)c3C3CC3)ncc1CC2 12079780 SNEMPBTZCHNIKP-UHFFFAOYSA-N 466.545 3.947 0 50 JHAA COC(=O)c1c(S(=O)(=O)Nc2ccccc2)sc2c1CCN(C(=O)Cc1cccc(C)c1)C2 12151635 DSXLZCMBAIRILM-UHFFFAOYSA-N 484.599 3.771 0 50 JHAA O=C(NCCN1CCC(c2ccccc2)CC1)c1cn(C2CC2)cc(C(=O)NC2CCCCC2)c1=O 12453922 FPDPULSMAJPAKZ-UHFFFAOYSA-N 490.648 3.855 0 50 JHAA COC(=O)c1c(NC(C)=O)c2cc(NCc3ccc(NC(C)=O)cc3)cnc2n1C[C@H]1CCCO1 14535665 ZUAQSAUCJBXNLY-HXUWFJFHSA-N 479.537 3.531 0 50 JHAA COc1cccc([C@H]2CCCCN2C(=O)Cn2cc(NC(=O)c3ccc4c(c3)OCO4)cn2)c1 14961537 YSCQLYXONWKOOE-OAQYLSRUSA-N 462.506 3.627 0 50 JHAA COc1ccc(NC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2NC2CCCCC2)cc1 16488341 BAQHEEMKNIXURH-UHFFFAOYSA-N 473.595 3.713 0 50 JHAA Cc1nc(N2CCN(C(=O)Nc3cccc(C(F)(F)F)c3)CC2)cc(-n2cnc(C)c2C)n1 72437569 KYXGASZSYCPJJK-UHFFFAOYSA-N 459.476 3.960 0 50 JHAA Cc1ccccc1[C@H](C)c1noc(C2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)n1 238899722 HCNZJKIKXWKXBO-KRWDZBQOSA-N 469.563 3.869 0 50 JHAA O=C(COC(=O)C1CCC(N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@H]45)[C@H]3C2=O)CC1)c1ccc(Cl)cc1 239415427 ULPMKBURUDFFBO-GLSYLDFFSA-N 467.949 3.678 0 50 JHAA O=C([C@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1)N1CCC[C@H]1c1ccc2c(c1)OCCCO2 247869383 QEHMZJZYSWOCDT-UGKGYDQZSA-N 488.581 3.751 0 50 JHAA NC(=O)CN(Cc1ccc(OCc2ccccc2)cc1)C(=O)c1ccc2c(c1)nc(O)n2C1CC1 1875362387 CJTGQNCLNZJYDS-UHFFFAOYSA-N 470.529 3.784 0 50 JHAA Cc1nc(-c2ccc(C(F)(F)F)cc2)sc1-c1cc[nH]c(=NCCC[C@@H](N)C(=O)O)n1 2060314905 HQIAVDQFBOHJFW-CQSZACIVSA-N 451.474 3.620 0 50 JHAA Cn1c(COc2ccccc2)nnc1SCC(=O)Nc1ccc(I)cc1 1127690 PUXSQNBGWZQKIC-UHFFFAOYSA-N 480.331 3.730 0 50 JHAA COC(=O)c1ccc(C(=O)OC)c(NC(=O)CSCc2ccc(Br)cc2)c1 2882323 IUYGKYJUKMVJCK-UHFFFAOYSA-N 452.326 3.894 0 50 JHAA CC(C)[C@@H](CN1CC[C@@](C)(c2cccc(O)c2)[C@@H](C)C1)NC(=O)[C@H]1Cc2ccc(O)cc2CN1 3940643 ZLVXBBHTMQJRSX-VMGNSXQWSA-N 465.638 3.553 0 50 JHAA in-vitro O=C(NCC1(c2ccccc2)CCCC1)[C@H]1CC12CCN(C(=O)Cn1c(=O)oc3ccccc31)CC2 11813521 NFYWLWFJLUGWHB-JOCHJYFZSA-N 487.600 3.851 0 50 JHAA COc1ccc(CN2CCC([C@@]3(CCCc4ccccc4)NC(=O)NC3=O)CC2)c(OC)c1OC 11815602 UUUWIYQMFNNORO-HHHXNRCGSA-N 481.593 3.526 0 50 JHAA COCCn1cnc2cc(NC(=O)C3CCCCC3)cc(C(=O)N(C)Cc3nc(C)c[nH]3)c21 11910358 KMGYWIJKOJVEAT-UHFFFAOYSA-N 452.559 3.505 0 50 JHAA CC1=NN(C(=O)c2ccc(COc3ccc(I)cc3)o2)[C@](O)(C(F)(F)F)C1 13958528 XITGBQVBHSOCJK-MRXNPFEDSA-N 494.207 3.936 0 50 JHAA COCCN1C(=O)N(CCc2ccccc2)C2(CCN(Cc3cn(C)c4ccccc34)CC2)C1=O 14743397 GLXFWGPQAINPDS-UHFFFAOYSA-N 474.605 3.666 0 50 JHAA CCCN1CCC(N2C[C@@H](NCc3ccc(OCc4ccccc4)cc3)C[C@H]2C(=O)NCC)CC1 20909614 XZFXJKQOLRTFNB-LSYYVWMOSA-N 478.681 3.809 0 50 JHAA CCOc1ccc(CN(C(=O)[C@@H]2C[C@@H]2c2ccc(OCC)cc2)[C@@H]2CCS(=O)(=O)C2)cc1 1775964996 PNYROPSSRLGSOR-AGILITTLSA-N 457.592 3.803 0 50 JHAA Cc1cc(C)nc(N2CCC[C@H](C(=O)NCC3(N4Cc5ccccc5C4=O)CCCCC3)C2)n1 1775971667 KOIQDCHYIHDBST-QFIPXVFZSA-N 461.610 3.785 0 50 JHAA O=C(C[C@H]1NC(=O)N(c2ccc(F)cc2)C1=O)NCc1cccc(COCc2ccccc2)c1 1875253254 MWCJMOSLQFELCQ-HSZRJFAPSA-N 461.493 3.674 0 50 JHAA Cc1ccc(OCC(=O)NS(=O)(=O)c2cc(F)c(F)c(Br)c2)c2c1[C@H](C)CC2=O 2325866197 CXELIVDJSTWLIX-SNVBAGLBSA-N 488.306 3.610 0 50 JHAA O=C(NCCN1CCN(C(=O)c2c[nH]nc2-c2cccc(Cl)c2)CC1)Nc1ccc(Cl)cc1 2325875181 JGOFMOSAHQKFMT-UHFFFAOYSA-N 487.391 3.963 0 50 JHAA Cc1ccc(NC(=O)c2sc3ncn(CC(=O)NCc4ccccc4)c(=O)c3c2C)c(C)c1 936973 MLWIEHZUNYEOHJ-UHFFFAOYSA-N 460.559 3.952 0 50 JHAA CC(=O)Oc1cccc(N2C(=O)[C@H]3C4c5ccccc5C(C(C)=O)(c5ccccc54)[C@H]3C2=O)c1 1146349 BXNZWKSUVQWESY-QDBPJBAASA-N 451.478 3.752 0 50 JHAA COc1ccc(/C=C/C(=O)N2C[C@@H](C)N(C(=O)/C=C/c3ccc(OC)c(OC)c3)C[C@H]2C)cc1OC 8443956 QFTXXUDPZBDPFI-XVBWHHGVSA-N 494.588 3.895 0 50 JHAA O=S(=O)(c1cccc(NC(=S)Nc2ccc(Br)cc2Cl)c1)N1CCOCC1 8666145 YZUMHSKQEPJNBD-UHFFFAOYSA-N 490.832 3.932 0 50 JHAA COc1ccc(C[C@]2(CCC(=O)N3CCC[C@H](C(=O)Cc4ccccc4)C3)CCC(=O)N2)cc1OC 11787299 YCLPRWFERUFUHI-MUAVYFROSA-N 492.616 3.726 0 50 JHAA O=C(Cc1ccsc1)N1CCN(c2cccc3c2C(=O)N(CCc2ccc(F)cc2)C3=O)CC1 11790358 USPNGUONLILABN-UHFFFAOYSA-N 477.561 3.617 0 50 JHAA COCCCN1C(=O)C[C@](CC(=O)N(C)Cc2cccc3ncccc23)(c2ccccc2C)C1=O 12149362 XNFSYWVAGVTDDL-MUUNZHRXSA-N 473.573 3.625 0 50 JHAA Cc1onc(-c2ccccc2)c1C(=O)N1CC(=O)N(Cc2ccccc2)C[C@@H](OCC2CC2)C1 14530391 PPWQVNOFNSYACL-HSZRJFAPSA-N 459.546 3.930 0 50 JHAA Cc1ccc(CN(CC(=O)N2CCN(c3ccccc3F)CC2)S(=O)(=O)c2ccc(C)cc2)cc1 16156447 ZTKXPSOYTLNITN-UHFFFAOYSA-N 495.620 3.982 0 50 JHAA Cc1nonc1CN[C@@H]1CCc2c(sc3ncn(CCc4ccccc4Cl)c(=O)c23)C1 20601228 ZDNKYUIFBASYCJ-OAHLLOKOSA-N 455.971 3.693 0 50 JHAA COc1cc(F)ccc1-c1ccc(=O)n(CC(=O)NCCc2c[nH]c3ccc(Cl)cc23)n1 71282991 ILFRTCJPGDKMSK-UHFFFAOYSA-N 454.889 3.552 0 50 JHAA CNC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)Cc1c(-c2ccccc2)oc2c(=O)cc(C)oc12 1772493038 SAXOZWOETJXONT-JOCHJYFZSA-N 483.524 3.859 0 50 JHAA O=C(CCN1CCCN(C(=O)c2c[nH]c3ccccc23)CC1)NC(=O)NC12CC3CC(CC(C3)C1)C2 1875257975 VAOKMCIAQPQVPE-UHFFFAOYSA-N 491.636 3.501 0 50 JHAA O=C(NC[C@@H](NC(=O)[C@]1(c2ccccc2)CCOC1)c1ccccc1)c1cccc2[nH]ncc12 1875361623 XBOAAWVXYZXCLO-SHQCIBLASA-N 454.530 3.509 0 50 JHAA O=C(N[C@H](CO)Cc1ccccc1)c1ccccc1Cn1cc(-c2ccc3cnccc3c2)nn1 2325862322 PXVQGMBPRPEPEF-VWLOTQADSA-N 463.541 3.875 0 50 JHAA O=C(Nc1ccc(C(=O)N2CCOCC2)cc1)c1cc2n(n1)[C@H](C(F)(F)F)C[C@@H](c1ccco1)N2 918747 XYRBQJXYTUSPLM-LPHOPBHVSA-N 489.454 3.861 0 50 JHAA C[C@H](C(=O)OCC(=O)c1ccc(F)cc1)N1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O 991759 MSAZDZBIZLUYOL-ZYEGKOGWSA-N 483.495 3.832 0 50 JHAA CCOC(=O)c1ccc(NC(=O)CN(c2ccc(OC)c(OC)c2)S(=O)(=O)c2ccccc2)cc1 2964905 DPJIMRGPIVUQQP-UHFFFAOYSA-N 498.557 3.715 0 50 JHAA Cc1ccc2c(CC(=O)N3CCC4(CC[C@@H](CNC(=O)c5ccccc5F)O4)CC3)cc(=O)oc2c1 12183725 KQJMCLJLKVTLBC-FQEVSTJZSA-N 492.547 3.753 0 50 JHAA COC(=O)[C@@H]1CCCN1Cc1ccc2c(c1)CN(C1CCN(CCc3ccccc3)CC1)CCO2 20137686 YBMDHMQLMMXNSB-MHZLTWQESA-N 477.649 3.726 0 50 JHAA O=C(NCCCN1CCCC1)c1ccc2c(=O)n(Cc3ccc(Cl)cc3)c(S)nc2c1 20644060 QXVPBHZEHQOJTJ-UHFFFAOYSA-N 456.999 3.603 0 50 JHAA CCN(C(=O)[C@@H](C)N(C)Cc1c(C)nn([C@H]2CCS(=O)(=O)C2)c1C)c1cccc2ccccc12 248127888 PLOJVPDZSKWZPO-IRLDBZIGSA-N 482.650 3.886 0 50 JHAA COc1ccc(-c2oc3c(c2CC(=O)N[C@H]2CN4CCC2CC4)c(=O)oc2ccccc23)cc1 2049513353 DNINVTJYDUWOST-NRFANRHFSA-N 458.514 3.968 0 50 JHAA Cn1cc(N(C(=O)c2ccccc2)[C@@H](C(=O)NCC(F)F)C2CCN(C3CCCCC3)CC2)cn1 2325826680 JEVXXIVZSXRDMU-XMMPIXPASA-N 487.595 3.862 0 50 JHAA COc1ccc(Br)cc1/C=C/C(=O)NC(=S)Nc1ccccc1N1CCOCC1 1114819 QZXCRWFNKSUWGQ-RMKNXTFCSA-N 476.396 3.821 0 50 JHAA Cc1cccc(NC(=O)c2cc(NC(=O)[C@H]3CC=CC[C@H]3C(=O)O)ccc2N2CCOCC2)c1 1123861 ACWYHAKFRZJNKM-LEWJYISDSA-N 463.534 3.689 0 50 JHAA CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2)cc1 1147304 FTDNCNIRKDLNLA-UHFFFAOYSA-N 479.967 3.900 0 50 JHAA Cc1ccc(CSCCNC(=O)CN(c2cccc(C(F)(F)F)c2)S(C)(=O)=O)cc1 2979717 NUCFAANYTKVLRA-UHFFFAOYSA-N 460.543 3.829 0 50 JHAA C[C@H](NS(=O)(=O)c1cc(Cl)ccc1Cl)C(=O)Nc1ccc(I)cc1 12380805 PQTWDNZJCIGFLF-VIFPVBQESA-N 499.157 3.904 0 50 JHAA O=C(CN(C1CCCCC1)S(=O)(=O)c1ccc(F)cc1)N1CCN(c2ccc(F)cc2)CC1 13361726 NMLNPAPGQKPRKJ-UHFFFAOYSA-N 477.577 3.637 0 50 JHAA COc1cccc(-c2cc3c(c(OC)c2)OCCN(C(=O)Cc2ccc(N4CCNC4=O)cc2)C3)c1 15001428 JTXGZEBRIWEXCM-UHFFFAOYSA-N 487.556 3.864 0 50 JHAA COc1ccc(C(=O)N(CCN(C)C)Cc2cc3cccc(C)c3nc2N(C)C)c(OC)c1OC 19229209 LLXFSQHZNACVDX-UHFFFAOYSA-N 480.609 3.839 0 50 JHAA COC(=O)c1ccc(OC[C@H](O)CN2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1 22916713 PMRYANWRESAJAB-RUZDIDTESA-N 460.574 3.620 0 50 JHAA O=C(N[C@H]1CCc2ccccc21)C1CCN(C(=O)c2ncn3c2CO[C@@H](c2ccc(F)cc2)C3)CC1 169758612 CGHGYVICNKWQKT-UKILVPOCSA-N 488.563 3.950 0 50 JHAA COc1cc(NC(=O)c2ccc(Cn3ccn4nc5c(c4c3=O)CCCC5)cc2)cc(OC)c1 169760260 MAURTXALEDDGKL-UHFFFAOYSA-N 458.518 3.693 0 50 JHAA O=C(O)c1cc(Cl)ccc1S(=O)(=O)NCCCCN1C(=O)c2cccc3cccc(c23)C1=O 214546459 OVJUYQCJIFWMBI-UHFFFAOYSA-N 486.933 3.546 0 50 JHAA C[C@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(Cl)c(S(=O)(=O)N3C[C@H](C)C[C@@H](C)C3)c2)C1 252428030 OLTATTFFVKTAMH-YYIAUSFCSA-N 463.065 3.673 0 50 JHAA O=C1N(CN2CCN(c3cccc(Cl)c3)CC2)c2ccccc2[C@]12O[C@H]1CCCC[C@H]1O2 252430817 LXVWUMKKUMLPFF-FVRPBGSPSA-N 453.970 3.977 0 50 JHAA Cc1cc(C(=O)N(C)C2CN(C(=O)[C@@H](C)Oc3cccc(Cl)c3)C2)cnc1C(F)(F)F 2325829326 GKKHUWHAWBOTPZ-CYBMUJFWSA-N 455.864 3.813 0 50 JHAA COc1ccc(-n2nc3ccc(NC(=S)NC(=O)c4c(OC)cccc4OC)cc3n2)cc1 1068798 BNMQTXOYQHFQOD-UHFFFAOYSA-N 463.519 3.573 0 50 JHAA CCOc1ccccc1N1CCN(S(=O)(=O)c2cc(C)c(Br)cc2C)CC1 1158671 YPSVQAYWNIANGO-UHFFFAOYSA-N 453.402 3.976 0 50 JHAA CCCCOC(=O)c1ccc(NC(=S)NC(=O)c2c(Br)c(C)nn2C)cc1 2109164 SRWWECBCRCDCRW-UHFFFAOYSA-N 453.362 3.575 0 50 JHAA CCSc1nnc(C(F)F)n1NC(=O)[C@H](C)n1nc(C(F)(F)F)c(Br)c1C 2790922 IPMSXLFDZLEPFQ-LURJTMIESA-N 477.257 3.945 0 50 JHAA COc1ccc(-n2c(S)nc3cc(C(=O)Nc4ccc(OC)c(OC)c4)ccc3c2=O)cc1 3630349 JBPJEDPXIHVDCX-UHFFFAOYSA-N 463.515 3.953 0 50 JHAA O=C(Nc1ccccc1C(=O)N[C@H](Cc1ccccc1)C(=O)NCCCn1ccnc1)c1ccccc1 6446612 CTXLGUVDOXLXRA-AREMUKBSSA-N 495.583 3.683 0 50 JHAA biogenic CCCSc1ncc(Cl)c(C(=O)N(Cc2ccc(F)cc2)[C@H]2CCS(=O)(=O)C2)n1 8868996 RFAXWGSQFMVUGN-HNNXBMFYSA-N 457.980 3.601 0 50 JHAA CC1CCN(C(=O)CN(Cc2ccc(Br)cc2)S(=O)(=O)c2ccccc2)CC1 10007609 YMQWZNZLDAZCFO-UHFFFAOYSA-N 465.413 3.899 0 50 JHAA CCC[C@]1(C2CCN(C(=O)c3cn4ccccc4n3)CC2)NC(=O)N(CCc2cccs2)C1=O 11789239 VSBVFEUIRMTXIW-RUZDIDTESA-N 479.606 3.581 0 50 JHAA CN(C[C@@H]1COCCO1)c1nc(-c2cccs2)ccc1C(=O)N1CCC(N2CCCCC2)CC1 11880693 OTZINQXVHWVHGP-OAQYLSRUSA-N 484.666 3.752 0 50 JHAA CCN1CCN(C(=O)c2ccc(N3CCC(NCCn4ccc5ccccc54)CC3)cc2)CC1 11982058 NAAYJSCZWPNLRU-UHFFFAOYSA-N 459.638 3.678 0 50 JHAA COC(=O)c1ccc(-c2cc(Cl)cc3c2O[C@H](CNC(=O)c2cc4ncccn4n2)C3)cc1 12023043 BIMPRKAOISTRMO-SFHVURJKSA-N 462.893 3.570 0 50 JHAA COc1ccc(OCC(=O)Nc2ccc(N3CCN(C(=O)c4ccccc4C)CC3)cc2)cc1 13153330 HUUMYRCBARBOCB-UHFFFAOYSA-N 459.546 3.984 0 50 JHAA CN1CCC[C@@H](CN(C)C(=O)c2cc(-c3ccccc3)cc(S(=O)(=O)N3CCSCC3)c2)C1 14537449 QITKRXJIXAIRNL-HXUWFJFHSA-N 487.691 3.505 0 50 JHAA O=C1N(Cc2cccnc2)C(=O)C2(CCN(Cc3cccc(O)c3)CC2)N1CCc1ccccc1 14538651 NVQUQDCFXFQHTR-UHFFFAOYSA-N 470.573 3.829 0 50 JHAA CCOC(=O)C1CCN(C(=O)c2cnn(-c3nccc(-c4ccc(OC)c(F)c4)n3)c2C2CC2)CC1 14968160 LFGOSFHGKIVSHP-UHFFFAOYSA-N 493.539 3.770 0 50 JHAA O=C(CCCCC(=O)N1C(=O)OC[C@@H]1Cc1ccccc1)N1C(=O)OC[C@@H]1Cc1ccccc1 19865777 QADAWHJBFBCJBI-VXKWHMMOSA-N 464.518 3.727 0 50 JHAA O=C(Cc1ccc(F)cc1)NCCc1nnc2n1CCN(Cc1ccc3c(c1)Cc1ccccc1-3)CC2 19953020 PESUIVSGPZRIGU-UHFFFAOYSA-N 495.602 3.948 0 50 JHAA CN1CCN([C@@H]2CCN(Cc3ccccc3)C[C@@H]2CCC(=O)NCCc2c[nH]c3ccccc23)CC1 23360643 IEVCVSMBEMUVNB-LITSAYRRSA-N 487.692 3.745 0 50 JHAA Cc1ccc(Cn2c(CN(Cc3ccccc3)Cc3ccccc3)nc3c2c(=O)n(C)c(=O)n3C)cc1 57010879 XQRQNGHGUASPJC-UHFFFAOYSA-N 493.611 3.993 0 50 JHAA CCC[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(C)=O 98052519 AUQBNOXQYSNYAH-VABKMULXSA-N 475.630 3.732 0 50 JHAA in-vitro Cc1ccccc1S(=O)(=O)N1N=C(c2cccc(NS(C)(=O)=O)c2)C[C@H]1c1ccccc1 239367105 AHMXWUIYCZMFCN-QFIPXVFZSA-N 469.588 3.907 0 50 JHAA O=C1[C@@H]2[C@H](C(=O)N1c1ccccc1)[C@H]1C[C@@H]2[C@@H]2[C@@H](c3ccccc3O)c3sc(=O)[nH]c3S[C@H]12 245229242 RVEAPPBFAIJQKQ-QBDZZYRMSA-N 476.579 3.820 0 50 JHAA CC(C)ON1C(=O)[C@@H]2[C@H]3O[C@@H]([C@@H]2C1=O)[C@H]1[C@@H]3[C@@]2(Cl)C(Cl)=C(Cl)[C@@]1(Cl)C2(Cl)Cl 254446283 ZNFJTRHVTMNMAF-DXQORMTGSA-N 496.001 3.787 0 50 JHAA COc1ccc(CN(C(=O)Cc2csc(-c3cccc(C)c3)n2)[C@@H]2CCS(=O)(=O)C2)cc1 499251463 WRHBADJSDDFMKH-OAQYLSRUSA-N 470.616 3.886 0 50 JHAA Cc1cc(C)n(CCC(=O)N2CCCOc3cccc(c3)CC[C@@H]3CCCCN3C(=O)C2)n1 1857703383 JWZULACYANFIGG-QHCPKHFHSA-N 452.599 3.515 0 50 JHAA O=C([C@H]1[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C(=O)N(Cc5ccccc5)C(=O)[C@@H]43)[C@H]12)N1CCC(c2ccccc2)CC1 1875329204 JWJUQJBLHDGFHR-LLFLCJCOSA-N 466.581 3.872 0 50 JHAA Cc1nn(C)c2cc(NS(=O)(=O)c3c(Br)cc4nc(O)oc4c3Cl)ccc12 2325870524 BCDHKNARLSLJBX-UHFFFAOYSA-N 471.720 3.945 0 50 JHAA O=C1CC[C@@](CNS(=O)(=O)c2c(Br)cc3ccccc3c2F)(c2ccccc2)N1 2325877765 ZJDNOKKQLNSYKO-OAQYLSRUSA-N 477.355 3.825 0 50 JHAA CCOc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(C(=O)OC)cc2)c2ccc(F)cc2)cc1 1073224 WYNGEHDGBXHTAZ-UHFFFAOYSA-N 486.521 3.845 0 50 JHAA O=C(CN(CCc1ccccc1)S(=O)(=O)c1cc(Cl)ccc1Cl)NC[C@@H]1CCCO1 8396008 KVISOVIBAQTPRQ-SFHVURJKSA-N 471.406 3.522 0 50 JHAA CCNC(=O)c1cn(C2CCCC2)cc(C(=O)NC[C@@H](c2ccccc2)N2CCCCC2)c1=O 11869214 VERQQAJWPVDIEA-DEOSSOPVSA-N 464.610 3.670 0 50 JHAA COC(=O)CSc1ncc(-c2ccc(F)cc2)c([C@H]2CCCN(C(=O)c3ccncc3)C2)n1 12036557 ZUILRFZUGYGBPM-SFHVURJKSA-N 466.538 3.963 0 50 JHAA O=C(CC[C@]1(Cc2ccc(Cl)cc2)CCC(=O)N1)NCc1cnn(-c2cccc(F)c2)c1 12042907 ZOBJWALCFVMNBL-XMMPIXPASA-N 454.933 3.953 0 50 JHAA CCNC(=O)c1cn(CC2CCCCC2)cc(C(=O)N(C)Cc2cccc3ncccc23)c1=O 12471081 BYMOLRJQPBBBHQ-UHFFFAOYSA-N 460.578 3.999 0 50 JHAA COCCCN1C(=O)N(Cc2ccccn2)C(=O)C12CCN(CC1=CC[C@H]3C[C@@H]1C3(C)C)CC2 14539729 LUVQBZISECSSQB-GMAHTHKFSA-N 466.626 3.709 0 50 JHAA O=C(O)CN1C(=O)[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)CCc2ccccc21 14632684 AJXLRWYRXXKUSJ-HSZRJFAPSA-N 456.498 3.958 0 50 JHAA in-vitro CC1(C)C[C@@H](C(=O)N2CC(=O)N(CCc3ccccc3)C[C@@H](OCc3cccc(F)c3)C2)CCO1 14733065 ZSZSCAZXHHGWNN-UKILVPOCSA-N 482.596 3.830 0 50 JHAA CC[C@]1(C2CCN(Cc3ccc4nsnc4c3)CC2)NC(=O)N(Cc2ccc3c(c2)OCO3)C1=O 19113440 CMOPLVGCZQWHDA-RUZDIDTESA-N 493.589 3.533 0 50 JHAA CCC[C@@]1(C2CCN(C(=O)/C=C/c3ccc(F)c(F)c3)CC2)NC(=O)N(CCc2ccccn2)C1=O 19741082 XBLDWMHMJUMPOP-XQOHEHAGSA-N 496.558 3.945 0 50 JHAA CC(C)(CN[C@@H]1CCc2c(sc3ncn(Cc4cccc(Cl)c4)c(=O)c23)C1)N1CCOCC1 20601401 XEZFWNQQLGYSHC-LJQANCHMSA-N 487.069 3.717 0 50 JHAA Cc1cccc(N2CCN(Cc3cccc(OCCCNC(=O)CN4CCCCC4)c3)CC2)c1C 55099580 DPEZDPSYYIXQRN-UHFFFAOYSA-N 478.681 3.997 0 50 JHAA O=C(O)c1cc2c(c(S(=O)(=O)Nc3ccc(C(=O)N4CCc5ccccc54)cc3)c1)CCC2 498403834 LAPGKFJVTOBYAU-UHFFFAOYSA-N 462.527 3.877 0 50 JHAA O=S(=O)(c1ccc(F)cc1)N1C[C@@H]2CCN(c3nc(C(F)(F)F)nc4ccccc34)[C@@H]2C1 1775988489 JQJYJORTEKVLTL-SCLBCKFNSA-N 466.460 3.687 0 50 JHAA CC(C)Oc1ccc(F)c(-c2cnc(N)c(C(=O)Nc3cnccc3N3CCC[C@@H](C(=O)O)C3)n2)c1 1777699098 UZIATSFXNVOVFE-OAHLLOKOSA-N 494.527 3.600 0 50 JHAA COc1ccc(CCN(Cc2ccccc2)C(=O)CCc2c(C)nc3c(C(N)=O)ncn3c2C)cc1 1875253372 FLHSRWIWFJGKQM-UHFFFAOYSA-N 485.588 3.658 0 50 JHAA NC(=O)[C@@H]1CCCC[C@H]1NC(=O)c1cc(-c2ccccc2)nc2c1cnn2Cc1ccccc1 1875318537 RGRNHVPDIDZVLR-NFBKMPQASA-N 453.546 3.921 0 50 JHAA COc1ccc([C@@H]2Oc3nc(SC)nnc3-c3ccccc3N2C(C)=O)c(OC)c1OC 2874011 GZMXWPLNXBOPHV-NRFANRHFSA-N 454.508 3.730 0 50 JHAA COC(=O)c1ccccc1NC(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(F)cc1 2964303 VPGJCQQRWKEVDH-UHFFFAOYSA-N 456.495 3.755 0 50 JHAA COc1ccc(C(=O)N2CCC([C@@H](Cc3ccccc3C)N(C)C(=O)Cn3cccn3)CC2)cc1F 11910500 JBTAIPLDEMJDBU-RUZDIDTESA-N 492.595 3.961 0 50 JHAA Cc1ccn(CC(=O)NCc2nc(-c3ccccc3NC(=O)CCOc3ccccc3)oc2C)n1 11999542 NWDDNOGOULFIMM-UHFFFAOYSA-N 473.533 3.879 0 50 JHAA COCCN1C(=O)N[C@@](Cc2ccccc2Cl)(C2CCN(C(=O)[C@@H](C)c3ccccc3)CC2)C1=O 12280299 SGILQPGHMKWOPG-PPHZAIPVSA-N 498.023 3.862 0 50 JHAA Cn1cnnc1Sc1ccc(CN2CCC[C@@H](CNC(=O)c3cc4ccccc4[nH]3)C2)o1 12745166 KNCZJZYDIZHFPT-INIZCTEOSA-N 450.568 3.683 0 50 JHAA Cc1c(C(=O)N2CCc3c(c(C(=O)NC4CCCC4)nn3CC(C)C)C2)c2cc(O)ccc2n1C 14753129 WVALNOWKIYZWLS-UHFFFAOYSA-N 477.609 3.916 0 50 JHAA Cn1c(SC[C@H]2CCCO2)nnc1C1CCN(Cc2cc3c(cc2Cl)OCO3)CC1 14972123 ZDNNMOSAMIXALN-MRXNPFEDSA-N 450.992 3.848 0 50 JHAA CCOC(=O)C1=C(C)[C@@]2(Br)[C@@H]3C(=O)N(c4ccccc4OC)C(=O)[C@@H]3[C@@]1(C)[C@@H]1C(=O)N(c3ccccc3OC)C(=O)[C@@H]12 240203836 JTXRIJYOPLUMOK-GAMNASPQSA-N 637.483 3.662 0 50 JHAA CCS(=O)(=O)Nc1ccc(C2=NN(S(=O)(=O)c3ccccc3C)[C@H](c3ccco3)C2)cc1 242273524 YDLLDCDWWICNEK-FQEVSTJZSA-N 473.576 3.890 0 50 JHAA CC1=C[C@@H]2[C@@H]3C(=O)N(C[C@@H]4CCCO4)C(=O)[C@H]3[C@@H](C(=O)c3ccc(Cl)cc3)N2c2ccccc21 253387455 FFZPMNKNCANKIU-RABNCREUSA-N 476.960 3.977 0 50 JHAA CC(C)[C@@H](NC(=O)CC[C@@H]1NC(=O)c2ccccc2NC1=O)c1nc2ccccc2n1C(C)C 334162002 MBYSLJMFXQYDKZ-NZQKXSOJSA-N 461.566 3.961 0 50 JHAA CC(C)n1nc(CC(=O)N2CCCC3=C[C@@H]4C[C@@H](CN5CCCC[C@H]45)[C@@H]32)c2ccccc2c1=O 1772492841 WFJPDQLFFXTXBG-QTPICFERSA-N 460.622 3.942 0 50 JHAA Cc1nn(-c2ccccn2)c(C)c1CC(=O)NC[C@H](CN1Cc2ccccc2C1=O)c1ccccc1 1775972300 WMYGCFJNFIWTDA-XMMPIXPASA-N 479.584 3.983 0 50 JHAA CN(C(=O)c1ccco1)c1ccccc1C(=O)Nc1cccc(S(=O)(=O)C2CCOCC2)c1 1875335585 WDLXHGJWZPRMQL-UHFFFAOYSA-N 468.531 3.761 0 50 JHAA CN([C@@H](c1ccccc1)c1ccccc1Br)S(=O)(=O)c1ccc(S(C)(=O)=O)nc1 1875374732 ZKLLJZAHHGNEEN-FQEVSTJZSA-N 495.420 3.658 0 50 JHAA COc1ccc(Br)c(F)c1S(=O)(=O)NCc1sccc1Br 2325874376 KLJDQKMFYYOOSD-UHFFFAOYSA-N 459.156 3.899 0 50 JHAA CCCC[C@@H](NC(N)=O)C(=O)NCC(CC)(CC)NC(=O)c1cc(Br)c(CC)s1 2325876896 DOLXBJKCXFZLIC-CQSZACIVSA-N 489.480 3.705 0 50 JHAA CC1=C(C(=O)N2CCCc3cc4c(cc3CCc3cc(ccc3O)CC2)OCO4)OCCO1 2356161051 DIJCQCLXDLVQMD-UHFFFAOYSA-N 451.519 3.502 0 50 JHAA O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)c1ccccc1I 705497 IRDROAQAELEVLG-UHFFFAOYSA-N 485.328 3.801 0 50 JHAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3c[nH]c4ccccc34)c(=O)n2[C@@H]1c1ccc(C)cc1 823061 YRSHHMMVRRTOQC-QCHPHUCNSA-N 457.555 3.588 0 50 JHAA COc1ccc(OC)c(NC(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccc(C)cc2)c1 857022 WTJWFMXJGSSYFQ-UHFFFAOYSA-N 454.548 3.842 0 50 JHAA COc1cccc(Oc2c(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)ncnc2OCCO)c1 1535471 ZNXOKLWCOWOECF-UHFFFAOYSA-N 473.551 3.747 0 50 JHAA investigational CC(=O)NC1=NN(c2c(Cl)cc(Cl)cc2Cl)C(=O)C1(Br)Br 2385090 ZJORHJAVVUDVMC-UHFFFAOYSA-N 478.355 3.929 0 50 JHAA CCCCNC(=O)c1ccccc1NC(=O)CN(c1ccc(Cl)cc1Cl)S(C)(=O)=O 3017191 UWFAANHUHONBMS-UHFFFAOYSA-N 472.394 3.928 0 50 JHAA O=C(C[C@]1(c2ccccc2)CC(=O)N(CCc2ccccn2)C1=O)N(CC1CCC1)C[C@@H]1CCCO1 11909640 SXPFFZYAPZJWAO-ABYGYWHVSA-N 489.616 3.519 0 50 JHAA O=C([C@@H]1CC12CCN(Cc1cnn(-c3ccc(F)cc3)c1)CC2)N1CCN(Cc2ccccc2)CC1 11975514 KHVUGFTUHPHAAO-MHZLTWQESA-N 487.623 3.958 0 50 JHAA COCCO[C@H]1[C@H](NC(=O)C(C)C)c2ccccc2C12CCN(C(=O)c1cccs1)CC2 12041441 AXZBHPLKQWXNLF-YADHBBJMSA-N 456.608 3.781 0 50 JHAA COC(=O)c1c(S(=O)(=O)N2CCCCCCC2)sc2c1CCN(C(=O)c1cccc(F)c1)C2 14883271 XAKMJWSVHKHBHS-UHFFFAOYSA-N 494.610 3.827 0 50 JHAA Cc1ccn(CCC(=O)N2CCC([C@H](Cc3ccccc3)N(C)C(=O)c3ccccn3)CC2)n1 14994375 NSRRSQSURKUSMU-VWLOTQADSA-N 459.594 3.599 0 50 JHAA COc1cc(=O)n2c(c1C(=O)NCc1ccco1)CCN(Cc1nc(-c3ccccc3)cs1)CC2 14999944 JLEBQVFBHNURQS-UHFFFAOYSA-N 490.585 3.562 0 50 JHAA COc1ccc(C)cc1N(CC(=O)N1CCN(c2ccccc2)CC1)S(=O)(=O)c1ccc(C)cc1 15822574 FNEMLZOCJBWHFP-UHFFFAOYSA-N 493.629 3.856 0 50 JHAA Cc1cc(C)c(S(=O)(=O)N2CCN(C[C@@H](O)COc3ccc4ccccc4c3)CC2)c(C)c1 20363732 JTVGYCZPKOMSTE-XMMPIXPASA-N 468.619 3.511 0 50 JHAA O=C(NCCCOc1ccc(CN2CCN(c3ncccn3)CC2)cc1)c1cccc(Cl)c1 20599484 JEVANRYRXYVVOE-UHFFFAOYSA-N 465.985 3.651 0 50 JHAA COC(=O)c1cc(C)sc1NC(=O)c1cc(-c2c(C)nn(C)c2C)nc2c1c(C)nn2C 20606315 GEHCNRNEKOAODU-UHFFFAOYSA-N 452.540 3.703 0 50 JHAA CCCCn1cnc2sc3c(c2c1=O)CC[C@@H](NCC1(N2CCN(C)CC2)CCCCC1)C3 23361558 XOAPFZBNGSUISU-HXUWFJFHSA-N 471.715 3.655 0 50 JHAA CCN(CC)c1ccc([C@@H]2[C@H](C(=O)OCC(C)C)C(=O)C[C@](C)(O)[C@H]2C(=O)OCC(C)C)cc1 239338951 LLYCKJVJWFLVCN-UDFVPUEDSA-N 475.626 3.971 0 50 JHAA CC(=O)N1C[C@H](C(=O)Nc2ccc(S(=O)(=O)N[C@@H](C)[C@H]3C[C@H]4CC[C@H]3C4)cc2)Oc2ccccc21 247924799 ICGXUHARIGVDKR-SCEOLFBZSA-N 497.617 3.542 0 50 JHAA COc1cc([C@@H](CC(=O)NCCc2ccc(F)cc2)c2c(O)cc(C)oc2=O)cc(OC)c1OC 253471722 XZAXWCWZHOTTMV-LJQANCHMSA-N 485.508 3.700 0 50 JHAA COc1ccc(CN2C(=O)N[C@@H](CCC(=O)N[C@@H]3CCCc4c3[nH]c3ccccc43)C2=O)cc1 409415088 STCGTVFTRJJXPB-YADHBBJMSA-N 460.534 3.571 0 50 JHAA biogenic COc1ccc([C@@H](CC(=O)N[C@H]2CCc3ccccc3NC2=O)c2cc3c(cc2O)OCO3)cc1 824654567 NGIAZJMNMQPBHR-KNQAVFIVSA-N 474.513 3.721 0 50 JHAA biogenic C[C@]1(c2ccc(-c3nc(-c4ccc(Cn5cnc6ccccc65)cc4)no3)cc2)NC(=O)NC1=O 904476434 SRKURTDPFHHCNL-AREMUKBSSA-N 464.485 3.856 0 50 JHAA CC(=O)N[C@@H](C)c1ccc(S(=O)(=O)NCC2(CC(=O)OC(C)(C)C)CCCCC2)s1 1875326442 BQADZCONDDLSCP-HNNXBMFYSA-N 458.646 3.906 0 50 JHAA O=C([C@H]1[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C(=O)N(Cc5ccccc5)C(=O)[C@@H]43)[C@H]12)N1CC[C@@H](Cc2ccccc2)C1 1875329487 YYXYWWNCLFOJAB-YEVBCIEISA-N 466.581 3.557 0 50 JHAA CCN(CC)S(=O)(=O)c1ccc(N2CCCC2)c(NCc2ccc(-n3ccnc3)nc2)c1 1875334719 AVSAYKFFENDTLC-UHFFFAOYSA-N 454.600 3.510 0 50 JHAA COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)c1nn(-c2ccc(F)cc2)cc1C 2325815433 LBKWINMIOXOQQC-UHFFFAOYSA-N 472.542 3.755 0 50 JHAA CCc1c(NC(=O)c2nn(-c3ccccc3C(F)(F)F)cc2O)c(=O)n(-c2ccccc2)n1C 2325861876 BBSQVYKYENSMJZ-UHFFFAOYSA-N 471.439 3.901 0 50 JHAA O=C(CC(c1ccccc1)c1ccccc1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 917389 WXAGKVHKQLTNDP-UHFFFAOYSA-N 450.560 3.868 0 50 JHAA COc1ccccc1N(CC(=O)Nc1ccc(NC(C)=O)cc1)S(=O)(=O)c1ccc(C)cc1 1143819 VTRRXLFEZTXPEX-UHFFFAOYSA-N 467.547 3.796 0 50 JHAA O=C(Nc1ccc(Cl)cc1C(=O)c1ccccc1)c1ccc(S(=O)(=O)N2CCOCC2)cc1 1202147 LJVSAHDPTWUNQS-UHFFFAOYSA-N 484.961 3.844 0 50 JHAA CCOc1ccc(N(CC(=O)NCc2ccncc2)S(=O)(=O)c2ccc(SC)cc2)cc1 1204955 WPWQUMKIRHNAPC-UHFFFAOYSA-N 471.604 3.714 0 50 JHAA CCc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)Nc4cn(C)nc4C(=O)O)cc3n2)s1 2806571 XRISSMGZPXWSAS-UHFFFAOYSA-N 464.429 3.723 0 50 JHAA COc1ccc(S(=O)(=O)N(CC(=O)NCCSCc2ccco2)c2ccc(C)cc2)cc1 2988951 BEIWNUVXJOXICV-UHFFFAOYSA-N 474.604 3.842 0 50 JHAA O=C(CC1CCCC1)N1CCC([C@]2(Cc3ccc(F)cc3)NC(=O)N(CC3CC3)C2=O)CC1 11783896 XAEHYAUZUTXUMB-SANMLTNESA-N 455.574 3.888 0 50 JHAA C[C@H](NC(=O)c1ccc(N2CCCC2=O)cc1)c1nnc(SCCOc2ccc(F)cc2)n1C 12040879 FWJJSLUQUPIPGV-INIZCTEOSA-N 483.569 3.743 0 50 JHAA COc1ccc(S(=O)(=O)Nc2cccc(-c3nc(CNC(=O)c4cscn4)c(C)o3)c2)cc1 12151634 NIURMZFLBMXXPP-UHFFFAOYSA-N 484.559 3.846 0 50 JHAA Cc1ccc2c(CC(=O)N3CCC[C@@H]4CN(C(=O)c5ccccc5F)CC[C@@H]43)cc(=O)oc2c1 12453897 UMSMOYQGCKXBSQ-JPYJTQIMSA-N 462.521 3.936 0 50 JHAA COCCCn1cnc2sc3c(c2c1=O)CC[C@@H](NCC1(c2ccccc2)CCOCC1)C3 14957505 NMOVQXVFJASFJV-HXUWFJFHSA-N 467.635 3.690 0 50 JHAA CCNC(=O)c1cn(CC(C)C)cc(C(=O)N2CC[C@@](O)(c3ccccc3)[C@H]3CCCC[C@H]32)c1=O 14990451 FOLPWEMBKVDDKI-VYKTZEHYSA-N 479.621 3.547 0 50 JHAA COC(=O)c1cc(NC(=S)NC(=O)c2cc(Cl)cc(Cl)c2OC)cc(C(=O)OC)c1 16194613 WJZVMJYRHHWOEV-UHFFFAOYSA-N 471.318 3.702 0 50 JHAA COc1ccc([C@@]2(C(=O)N3CCc4cc(OC)c(OC)cc4[C@H]3C)CCCOC2)cc1OC 23114679 WSJGUEHKGVOIJM-WGDIFIGCSA-N 455.551 3.915 0 50 JHAA c1ccc([Sn](c2ccccc2)(c2ccccc2)c2nc3ccccc3s2)cc1 169818455 JMXLIKMDMJOISI-UHFFFAOYSA-N 484.212 3.674 0 50 JHAA CS(=O)(=O)Nc1ccccc1C1=NN(S(=O)(=O)c2cccc(F)c2)[C@H](c2ccccc2)C1 225498463 KQRKNVOBESLSOU-QFIPXVFZSA-N 473.551 3.737 0 50 JHAA CCOc1cc2c(cc1CN1CCCNC(=O)CC[C@@H](c3ccccc3)CCNC(=O)C1)CCC2 1875240746 HORQKFWUZJNRFX-HSZRJFAPSA-N 477.649 3.966 0 50 JHAA O=C(NCc1ncoc1C(F)(F)F)c1ccc(Cn2cc(COc3cccc(O)c3)nn2)cc1 2325863558 NUNZDZQXVJEVAY-UHFFFAOYSA-N 473.411 3.548 0 50 JHAA CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1cc(Br)cc(OC)c1OC 623458 UILUHXKAWSOWOU-UHFFFAOYSA-N 468.344 3.827 0 50 JHAA O=C(NCCOc1ccccc1Cl)[C@@H]1CCCN1S(=O)(=O)c1ccc2ccccc2c1 2484141 ZGSHFUCYWLSWJD-NRFANRHFSA-N 458.967 3.842 0 50 JHAA CC[C@H]1SC2=NC(C)=C(C(=O)OC)[C@H](c3ccc(I)cc3)N2C1=O 2533659 FAESPTGSOMKBTA-OCCSQVGLSA-N 456.305 3.503 0 50 JHAA COc1ccc(C(=O)N(Cc2cc3ccc(OC)cc3nc2N2CCOCC2)C[C@H]2CCCO2)cc1 11813720 VEOLCCBPIIEQNF-RUZDIDTESA-N 491.588 3.910 0 50 JHAA COc1ccccc1-n1cc(CN2CCOc3ccc(CN4C[C@H](C)O[C@H](C)C4)cc3C2)cn1 12020414 LUAHAOQZTKBCFM-OYRHEFFESA-N 462.594 3.885 0 50 JHAA COCCN1C(=O)N[C@@](Cc2cccc(OC)c2)(C2CCN(C[C@@H](C)c3ccccc3)CC2)C1=O 12038096 UWGPBFWTGNLDCT-PIKZIKFNSA-N 479.621 3.690 0 50 JHAA COc1cc(C[C@]2(CCC(=O)N(C)CCc3ccc(OC)c(OC)c3)CCC(=O)N2)ccc1F 12099067 KVTZHPNGROSCRH-AREMUKBSSA-N 472.557 3.524 0 50 JHAA O=C(NC[C@H]1CCCO1)c1cc2cc(C3(O)CCN(Cc4ccc(F)cc4)CC3)ccc2o1 12129300 RKMNJBRTBSOKJG-JOCHJYFZSA-N 452.526 3.964 0 50 JHAA CC[C@@]1(C2CCN(Cc3ccc(F)c(F)c3)CC2)NC(=O)N(CCc2scnc2C)C1=O 12204446 WMNXMUAQBSWRHN-QHCPKHFHSA-N 462.566 3.885 0 50 JHAA CCCn1cc(CN2CCC[C@@H](CCC(=O)N3CCN(Cc4ccccc4)CC3)C2)c(C)n1 12571356 FOIUEITUKWWIQT-VWLOTQADSA-N 451.659 3.938 0 50 JHAA CCOC(=O)[C@@H]1CCCCN1Cc1cccc(OC2CCN(C(=O)c3cn4ccccc4n3)CC2)c1 14983285 ZFRJPWXSHAIKFH-VWLOTQADSA-N 490.604 3.936 0 50 JHAA COC(=O)c1ccccc1NC(=O)C1=C(C)NC(=S)N[C@@H]1c1cccc(Br)c1 16382703 DLOTYIPZVJYVPV-QGZVFWFLSA-N 460.353 3.667 0 50 JHAA COc1ccc([C@@H]2[C@H]3C(=O)N(c4ccc(OC)cc4)C(=O)[C@]3(c3ccccc3)N3CCCN23)cc1 19171229 GVXIQEFHAAJYCE-BXTSTYNKSA-N 469.541 3.766 0 50 JHAA Cc1nc(N2CCCCC2)ncc1-c1cc(=O)[nH]c(N2CCN(c3ccc(Cl)cc3)CC2)n1 35655395 FVVIWXUXSSOBDN-UHFFFAOYSA-N 465.989 3.506 0 50 JHAA CCOC(=O)[C@H](CCc1ccccc1)N[C@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)OC(C)(C)C 95918278 RRBUFONDKDFHFE-QDSKXPNFSA-N 482.621 3.598 0 50 JHAA CN(C)C(=O)[C@H]1[C@H]2NC(=S)N(c3ccc(F)cc3)[C@@]1(C)Oc1ccc(Br)cc12 169691439 VGFGSKYLKRDDIW-UWVAXJGDSA-N 464.360 3.837 0 50 JHAA COc1ccc(N2C(=O)[C@@H]3[C@@H]4CCCN4[C@]4(C(=O)N(Cc5ccccc5)c5ccccc54)[C@H]3C2=O)cc1 248116764 BTOBZXHDANZKDV-HNRABGRISA-N 493.563 3.721 0 50 JHAA CCOC(=O)[C@H]1CSCCN1Cn1nc(-c2c[nH]c3ccccc23)n(C[C@H]2CCCO2)c1=S 252444477 LDEXEMPIRDVZAI-OXQOHEQNSA-N 487.651 3.679 0 50 JHAA COc1ccc([C@@H](CNC(=O)C[C@H]2NC(=O)c3ccccc3NC2=O)c2c[nH]c3ccccc23)cc1 886025393 MKUWUSVTJAIPBC-PXDATVDWSA-N 482.540 3.565 0 50 JHAA CN(CCCOc1ccccc1)C(=O)CN1CCC(C(=O)Nc2cc(Cl)ccc2O)CC1 1459884120 NNPLUQFPQZCHQC-UHFFFAOYSA-N 459.974 3.624 0 50 JHAA Cn1c(O)nc2ncc(-c3cccc(C(=O)N4Cc5ccccc5[C@H](n5cccn5)C4)c3)cc21 1875261956 AUMOIQWHBGATCT-HSZRJFAPSA-N 450.502 3.783 0 50 JHAA O=C(NC[C@@H]1CC2(CC2)CN1c1nc(-c2cccnc2)nc2ccccc12)c1ccnc(O)c1 1875359032 RQALCTAVVWXDTA-IBGZPJMESA-N 452.518 3.581 0 50 JHAA COC(=O)c1ccc2c(=O)n(Cc3ccco3)c(SCC(=O)Nc3ccccc3OC)nc2c1 1141716 KJFNACDYIQTHLE-UHFFFAOYSA-N 479.514 3.564 0 50 JHAA CC(=O)c1ccc(NC(=O)c2cc(S(=O)(=O)NC[C@H]3CCCO3)c(Cl)cc2Cl)cc1 1424443 ZUYJUNVXULRMNQ-OAHLLOKOSA-N 471.362 3.906 0 50 JHAA COCCCNC(=O)c1c(NC(=O)c2cc(OC)c(OC)c(OC)c2)sc2c1CCCC2 2672249 MJGKKQPHGHASEC-UHFFFAOYSA-N 462.568 3.671 0 50 JHAA CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccco3)c(=O)n2[C@@H]1c1ccc(C(C)(C)C)cc1 8441269 KCXWDNYMLNHKLG-CKNGIZQFSA-N 450.560 3.689 0 50 JHAA O=C(C[C@]1(c2ccc(-c3ccccc3)cc2)CC(=O)N(C2CC2)C1=O)N1CCN(c2ccccn2)CC1 12155768 OFVVDEFJOONBKO-SSEXGKCCSA-N 494.595 3.647 0 50 JHAA CCOC(=O)N1CCN(c2nc3cc(OC)c(OC)cc3cc2CNCc2ccc(F)cc2)CC1 12197027 BHLDPHQAJOGTHM-UHFFFAOYSA-N 482.556 3.959 0 50 JHAA CC(=O)c1ccc(C(=O)Nc2cnn(CC(=O)N3CCC(OCc4ccccc4)CC3)c2)s1 14889010 AZVSCVDZHRVLPD-UHFFFAOYSA-N 466.563 3.607 0 50 JHAA Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(C(N)=O)cc2)c2cc(C)ccc2C)cc1 15822745 TXNYLKOIDVOKOO-UHFFFAOYSA-N 451.548 3.545 0 50 JHAA COC(=O)c1ccc(CN[C@H]2C[C@@H](C(=O)NC(C)C)N(Cc3ccc4ccccc4c3)C2)cc1 20235301 YDAGMEPYGLCMGY-UIOOFZCWSA-N 459.590 3.884 0 50 JHAA CN(Cc1ccccc1)C(=O)c1nn(C)c2c1C[C@H](NCC1(N3CCCCC3)CCCC1)CC2 32582112 WKGIDAYBRJOWGH-HSZRJFAPSA-N 463.670 3.938 0 50 JHAA COc1cc(CN(C)Cc2nnc(SCc3ccccn3)n2C[C@H]2CCCO2)cc(OC)c1 55042025 OVBLZJKUCCBKAR-HXUWFJFHSA-N 469.611 3.794 0 50 JHAA O=C(c1ccc(F)cc1)[C@@H]1[C@@H]2C(=O)N(c3ccccc3F)C(=O)[C@H]2[C@@H]2c3ccccc3C=NN12 247801397 FZNPRUUHSCZNHW-LUKWVAJMSA-N 457.436 3.726 0 50 JHAA O=C(CC[C@H]1NC(=O)c2ccccc2N=C1O)Nc1n[nH]c(CCCc2c[nH]c3ccccc23)n1 252571679 YJHVKYRCCLZRJC-HXUWFJFHSA-N 471.521 3.580 0 50 JHAA COc1ccc(S[C@@H]2C[C@@H](C(=O)NC(C)C)N(Cc3cc(OC)c4c(c3)OCO4)C2)cc1 299799233 RNCZXXDRTMBLJA-UXHICEINSA-N 458.580 3.692 0 50 JHAA COC(=O)Cn1c(=O)c(NC(=O)c2ccc(C(C)(C)C)cc2)cc2c(NCC(C)C)ncnc21 390834891 MXCBUGAARRLKRR-UHFFFAOYSA-N 465.554 3.582 0 50 JHAA COc1ccc2[nH]cc(CCNC(=O)CC3(c4oc(C)cc(=O)c4O)CCSCC3)c2c1 1848442909 OHFUNRNMFXLXJP-UHFFFAOYSA-N 456.564 3.658 0 50 JHAA CCOC(=O)c1cc(N2CC[C@@H](NC(=O)CC3C4CC5CC(C4)CC3C5)[C@@H](C)C2)nc(C)n1 1875338092 NMEQYGQGDDZYJQ-YBJHJNLKSA-N 454.615 3.755 0 50 JHAA CC(=O)Nc1sc2c(c1C(=O)O[C@@H](Cc1ccc(C(F)(F)F)cc1)C(N)=O)CCCC2 2325874708 YAQBKVZOUGWYLF-HNNXBMFYSA-N 454.470 3.858 0 50 JHAA COc1ccccc1N(C[C@@H](O)Cn1cnc2ccccc21)S(=O)(=O)c1ccc(C)cc1 895657 DLPZQAKJVGZHLH-IBGZPJMESA-N 451.548 3.610 0 50 JHAA CCC(=O)N[C@H](Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)C(Cl)(Cl)Cl 1449313 MMSMPPMQQXJKMM-LBPRGKRZSA-N 457.792 3.578 0 50 JHAA C=Cc1ccc(C(=O)N2CCc3c(cnc(C)c3CNC(=O)c3ccc4c(c3)OCO4)C2)cc1 11970138 GETRIAQRCAXBIC-UHFFFAOYSA-N 455.514 3.890 0 50 JHAA O=C(NC1CCCCC1)c1cn(C2CC2)cc(C(=O)N[C@H](c2ccccn2)C(F)(F)F)c1=O 12457112 OKILQIYDQAYTEH-HXUWFJFHSA-N 462.472 3.674 0 50 JHAA COC(=O)c1c(NC(C)=O)c2cc(N[C@H](C)CC(C)(C)O)cnc2n1CCc1ccc(OC)cc1 14542435 FZAYQPGCBBWHLT-MRXNPFEDSA-N 482.581 3.994 0 50 JHAA CCn1nc(C(=O)N2CCCN(C)CC2)c2c1CC[C@H](NCC1(c3ccccc3)CCCC1)C2 14743353 TUNCBZPBDMDBFH-QHCPKHFHSA-N 463.670 3.640 0 50 JHAA O=C(NCc1nnc2n1CCN(Cc1ccc(-c3ccc(Cl)cc3)o1)CC2)c1ccccn1 19227648 SRBYWCCPTSYWMY-UHFFFAOYSA-N 462.941 3.575 0 50 JHAA O=C(CCN1CCN(CCO)CC1)N1c2ccccc2Sc2ccc(C(F)(F)F)cc21 19338446 KRMKBOUUDPUIDK-UHFFFAOYSA-N 451.514 3.835 0 50 JHAA biogenic,in-man CCOc1ccc(NC(=O)CSc2nnc(-c3cc(C(F)(F)F)nn3C)n2CC)cc1 20214566 FAEZAVACHXMYGB-UHFFFAOYSA-N 454.478 3.847 0 50 JHAA COc1ccc([C@]2(C(=O)N3CCc4cc(OC)c(OC)cc4[C@@H]3C)CCCOC2)cc1OC 23114678 WSJGUEHKGVOIJM-QLXKLKPCSA-N 455.551 3.915 0 50 JHAA O=S(=O)(c1ccccc1)[C@H]1[C@@H]2C[C@H]([C@H]1S(=O)(=O)c1ccccc1)[C@@]13C[C@@]21[C@H]1C=C[C@H]3C1 104303678 RJVXYGIQOOJQQU-WHFJUSGVSA-N 452.597 3.904 0 50 JHAA C[C@H](NC(=O)c1cc(-c2ccccc2)n2cnc(C(N)=O)c2n1)c1ccccc1Br 1875350106 ATXVAXRHKNHZTN-ZDUSSCGKSA-N 464.323 3.749 0 50 JHAA COc1ccccc1OCc1csc(NC(=O)C(=O)Nc2ccc(N3CCCN(C)C3=O)cc2)n1 1875353329 PBWBRIJXCADWIP-UHFFFAOYSA-N 495.561 3.570 0 50 JHAA O=C(C[C@H](O)c1ccc(Cl)cc1)NC1CCN(C(=O)C[C@@H](O)c2ccc(Cl)cc2)CC1 1875379755 WGQGACTWZSULID-LEWJYISDSA-N 465.377 3.648 0 50 JHAA CCc1c(C)sc2nc(SC[C@H](O)C[C@]3(O)CCOC3)n(-c3cccc(C)c3)c(=O)c12 2325853700 ZMFZSZLXUWKFGC-UZUQRXQVSA-N 460.621 3.621 0 50 JHAA Cc1cccc(Cn2c(SCc3c(F)cccc3Cl)nc3c2c(=O)n(C)c(=O)n3C)c1 637139 MIVIDMQGTJKPCN-UHFFFAOYSA-N 458.946 3.875 0 50 JHAA COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc3c(c2)OCO3)c2ccc(Cl)cc2)cc1 660582 GHIWCVIVCOCCHW-UHFFFAOYSA-N 474.922 3.911 0 50 JHAA COc1ccc(Cc2nnc(NC(=O)c3cccc(I)c3)s2)cc1 947786 QTDIFXOLBJHTQM-UHFFFAOYSA-N 451.289 3.994 0 50 JHAA O=C(Nc1cccc(I)c1)c1cccc(S(=O)(=O)N2CCCCC2)c1 1074384 CQXHVOZWOOMBRO-UHFFFAOYSA-N 470.332 3.718 0 50 JHAA COc1ccccc1O[C@H](C)C(=O)Nc1sc2c(c1C(=O)NC[C@@H]1CCCO1)CCCC2 1151869 AYNXITSLZKVIBI-CVEARBPZSA-N 458.580 3.950 0 50 JHAA COc1cc(/C=C2\N=C(c3cccc(F)c3)OC2=O)cc(I)c1OC 1193006 HRSUDWHHIVYDCP-AUWJEWJLSA-N 453.207 3.792 0 50 JHAA CCOC(=O)CSc1nc2ccc(I)cc2c(=O)n1-c1ccc(C)cc1 1297645 YEAHELKGLRZQST-UHFFFAOYSA-N 480.327 3.954 0 50 JHAA COc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)c(Cl)c1Cl 2851702 YICQPEBFIVNSCS-UHFFFAOYSA-N 465.380 3.587 0 50 JHAA CC1(C)OC(=O)C=C[C@@]2(C)[C@H]1CC(=O)[C@]1(C)[C@@H]2CC[C@@]2(C)[C@H](c3ccoc3)OC(=O)[C@H]3O[C@]321 4097789 MAYJEFRPIKEYBL-OASIGRBWSA-N 454.519 3.925 0 50 JHAA biogenic,in-vitro COc1cc(CNc2ccc(N3CCOCC3)c(C(=O)O)c2)cc(Br)c1OC 9014925 KTFYUTUAYSLPCY-UHFFFAOYSA-N 451.317 3.613 0 50 JHAA CC(C)CNC(=O)c1cn(C(C)C)cc(C(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)c1=O 11786697 MHGFNGCOTGPOPT-UHFFFAOYSA-N 492.542 3.796 0 50 JHAA O=C(NCc1ccccc1F)c1cn(C[C@@H]2CCCO2)cc(C(=O)NC2CCCCCCC2)c1=O 11813032 LPNQXAGEIZINKP-NRFANRHFSA-N 483.584 3.939 0 50 JHAA COc1ccc(-c2cc(C(=O)N[C@H](C)c3cccs3)cc(-n3cnnn3)c2)c(OC)c1OC 12191217 HQDGZOIWFJUNMM-CQSZACIVSA-N 465.535 3.908 0 50 JHAA CCCc1cc(CN(C)C(=O)C[C@@]2(c3cccc(C(F)(F)F)c3)CC(=O)N(C3CC3)C2=O)n[nH]1 12246456 SNABAVVAPKRWES-QHCPKHFHSA-N 476.499 3.589 0 50 JHAA COc1ccc(CCN2CCC[C@H](CN3CCc4cc(OC)c(OC)cc4CC3=O)C2)cc1OC 13829377 OBUFMJDDZTXJPY-NRFANRHFSA-N 482.621 3.603 0 50 JHAA in-vitro CCOc1ccccc1N1CCN([C@@H]2CCc3c(c(C(=O)N4CCCCC4)nn3CC)C2)CC1 14537299 WRFMKRYWTXCGNI-OAQYLSRUSA-N 465.642 3.607 0 50 JHAA Cc1nn(-c2ccccc2)c2sc(C(=O)N3CCN(S(=O)(=O)c4cccs4)CC3)cc12 14691454 ZLJDKPJUTFGFEV-UHFFFAOYSA-N 472.617 3.604 0 50 JHAA COc1ccc(OC)c(-c2ccc(C(=O)N3CCN(C4CCCCC4)CC3)c(N(C)C)n2)c1 14977296 KCNYWXCWPXCVJM-UHFFFAOYSA-N 452.599 3.922 0 50 JHAA O=C1c2cccc(N3CCN(Cc4cccs4)CC3)c2C(=O)N1C[C@H]1COc2ccccc2O1 15000152 MEORLVQJCHSDFF-SFHVURJKSA-N 475.570 3.506 0 50 JHAA Cn1c(C(=O)N2CCC3(CC2)C[C@@H]3C(=O)N2CCN(Cc3cccc(F)c3)CC2)cc2ccccc21 19300697 LYHJIAHGXWXBHO-XMMPIXPASA-N 488.607 3.904 0 50 JHAA O=C(COc1ccc(-c2csc3ccccc23)cc1CN1CCOCC1)N1CCC(O)CC1 20996687 AADAUOAZYYETSR-UHFFFAOYSA-N 466.603 3.763 0 50 JHAA CCN1CCN(C2CCN(C(=O)C3CCN(c4nc(C)c5cc(C(C)C)ccc5n4)CC3)CC2)CC1 23361475 GWEFBLBVZCNJIR-UHFFFAOYSA-N 492.712 3.907 0 50 JHAA C[C@H](OC(=O)CN1C(=O)[C@H]2[C@@H]3C[C@H](C[C@@H]3c3ccccc3)[C@H]2C1=O)C(=O)c1ccc(Cl)cc1 239310148 IFVDNUREXQREPB-SAPYZCOBSA-N 465.933 3.879 0 50 JHAA CSCC[C@@H]1N[C@]2(C(=O)N(Cc3ccccc3)c3ccccc32)[C@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]12 245237974 ASANFQYZKSHHKR-KCMDQZHASA-N 497.620 3.959 0 50 JHAA CC[C@H](C)c1ccc(S(=O)(=O)N2CCN([C@H](C)C(=O)N3c4ccccc4C[C@H]3C)CC2)cc1 248154386 CRHSPDIGGUBTPP-PWRODBHTSA-N 469.651 3.873 0 50 JHAA CC1=C(C(=O)OCc2ccccc2)[C@H](c2cccs2)n2c(sc(=Cc3ccco3)c2=O)=N1 254735225 XIFSEEAZPUWLPA-NRFANRHFSA-N 462.552 3.633 0 50 JHAA O=C(O)c1ccc2c(c1)c([C@@H](C(=O)O)N1C[C@H]3C[C@H](C1)c1cccc(=O)n1C3)cn2Cc1ccccc1 263586892 ZICYIJHPNSQZML-ZOIIRCJOSA-N 497.551 3.795 0 50 JHAA biogenic CC(C)[C@@H](NC(=O)Cc1ccc2ccccc2c1)C(=O)NCC(=O)N1CCCc2ccccc21 303027663 SPCATWXPGNRVJG-HHHXNRCGSA-N 457.574 3.619 0 50 JHAA Cc1cc(=O)c(O)c(C2(CC(=O)NCCC(=O)Nc3nc4ccccc4s3)CCSCC2)o1 1776111664 KIBHYFSUNAPWNQ-UHFFFAOYSA-N 487.603 3.563 0 50 JHAA COc1ccc([C@H](NS(=O)(=O)c2ccc(OC)c(C(=O)O)c2OC)c2ccc(F)cc2)cc1 2325876196 MOAAVCOGHBXXNS-OAQYLSRUSA-N 475.494 3.618 0 50 JHAA CC(C)(C)c1ccc(C(=O)N2CSC[C@@H]2C(=O)O[C@H]2C[C@H](c3ccccc3)NC2=O)cc1 2325876927 FEBIDMOUNCDLAO-NJYVYQBISA-N 452.576 3.672 0 50 JHAA CCCn1c2ccccc2c2nnc(SCC(=O)Nc3cc(OC)c(OC)cc3C(=O)OC)nc21 1424504 BNQADTMTZXKSRQ-UHFFFAOYSA-N 495.561 3.924 0 50 JHAA COCCNC(=O)c1nn2c(c1Br)N[C@@H](c1cccs1)C[C@H]2C(F)(F)F 2248724 OMYQYVRORYRESK-SCZZXKLOSA-N 453.284 3.744 0 50 JHAA CCc1ccc(NC(=O)CSc2nc3cc(C(=O)OC)ccc3c(=O)n2C[C@H]2CCCO2)cc1 8801957 SOLQRAUDSQWCBR-LJQANCHMSA-N 481.574 3.655 0 50 JHAA Cc1ccc(N(CC(=O)NCCCC(C)(C)C2OCCO2)S(=O)(=O)c2ccc(F)cc2)cc1 13371845 UYDJOWROTGQGQD-UHFFFAOYSA-N 478.586 3.625 0 50 JHAA COc1ccc(CCN2C(=O)N(C(C)C)C(=O)C23CCN(Cc2c(OC)cccc2OC)CC3)cc1 14530947 WPLRZGACNLXSJZ-UHFFFAOYSA-N 495.620 3.962 0 50 JHAA O=C(Nc1ccc(Cl)cc1Cl)N[C@H]1C[C@H]2C(=O)N[C@@H](CSCc3ccccc3)C(=O)N2C1 14733556 SZHPCZRKDIAILW-SNRMKQJTSA-N 493.416 3.516 0 50 JHAA COc1ccc(OC)c2nc(N(C)C)c(CN(Cc3ccco3)C(=O)Cn3ccc(C)n3)cc12 14885055 PSQXHRCKOCYTOZ-UHFFFAOYSA-N 463.538 3.645 0 50 JHAA COc1ccc(C(=O)Nc2ccc(S(=O)(=O)N(C)C3CCCCC3)cc2)c(OC)c1OC 16186690 XRYPMRDWEJGPRX-UHFFFAOYSA-N 462.568 3.918 0 50 JHAA O=C(NC[C@@H]1COc2ccccc2O1)c1ccc(NC(=O)c2ccc(Br)o2)cc1 16286396 POZUWQSAPIFLEM-OAHLLOKOSA-N 457.280 3.864 0 50 JHAA Cc1c(C(=O)N[C@H](C)Cc2ccsc2)sc2ncnc(NCCCN3CCOCC3)c12 20775420 QUDVLTYQVPYFTF-OAHLLOKOSA-N 459.641 3.556 0 50 JHAA O=C(CN1C(=O)N[C@H](c2ccc(Cl)cc2)C2=C1COC2=O)Nc1cccc(C(F)(F)F)c1 169757815 WAXBOVRSZHIHNC-GOSISDBHSA-N 465.815 3.875 0 50 JHAA Clc1ccc([Sn](c2ccccc2)(c2ccccc2)c2ccccc2)cc1 169816226 FALJXHKFCBZKRR-UHFFFAOYSA-N 461.580 3.717 0 50 JHAA Cc1ccc([C@@H](NC(=O)CNS(=O)(=O)c2ccc(Br)cc2Cl)C2CC2)cc1 241644190 PPALMARNYLPSBB-LJQANCHMSA-N 471.804 3.957 0 50 JHAA CC[C@@H](C)NC(=O)c1cccc(CNC(=O)[C@@H]2CCCN2C(=O)c2ccc3ccccc3c2O)c1 436807057 JZTNDFBDBUQGEQ-KOSHJBKYSA-N 473.573 3.995 0 50 JHAA Cc1n[nH]cc1CNC(=O)c1sc(N2C[C@@H]3C[C@@H](C2)c2cccc(=O)n2C3)nc1-c1ccccc1 888088773 QVOGRIWFPXWHDK-HKUYNNGSSA-N 486.601 3.557 0 50 JHAA O=C(Cn1nnn(C2CC2)c1=O)N1N=C2/C(=C\c3ccc(F)cc3)CCC[C@H]2[C@H]1c1ccc(F)cc1 1875333670 GSBREECVLPBZCU-KPUNTCHFSA-N 490.514 3.876 0 50 JHAA CCO[C@H](C(=O)N(C)[C@H]1CCN(C(=O)c2cnn(-c3ccccc3)c2Br)C1)C1CCC1 2325828057 XVJLCANWSUWBKH-ICSRJNTNSA-N 489.414 3.513 0 50 JHAA COc1cccn2ncc(C(=O)N[C@@H]3CCN(C(=O)c4cc(-c5cccc(Cl)c5)no4)[C@@H]3C)c12 2325838964 DVSPBWQQSRBAIQ-RDTXWAMCSA-N 479.924 3.684 0 50 JHAA COc1ccc(OC)c([C@@H]2NC(=O)NC(C)=C2C(=O)OCCc2ccccc2)c1Br 725566 XSHYHAMNTKCXJU-HXUWFJFHSA-N 475.339 3.880 0 50 JHAA COc1ccc(CCNC(=O)c2cc3cc(Br)cc(OC)c3oc2=O)cc1OC 1069646 ZHZRLVRJZVBPBJ-UHFFFAOYSA-N 462.296 3.554 0 50 JHAA Cc1c(C(=O)N2CCN(c3ccc(O)cc3)CC2)cnn1-c1ncc2c(n1)-c1ccccc1CCC2 11912797 IEVTZZAPPQWIND-UHFFFAOYSA-N 480.572 3.794 0 50 JHAA CN(C(=O)C[C@@]1(c2ccccc2)CC(=O)N(CCCOc2cccnc2)C1=O)C1CCCCC1 11970786 XXTDSASFASRRAS-MHZLTWQESA-N 463.578 3.729 0 50 JHAA COc1ccc(/C=C/CN2CCc3c(C(=O)N(C)[C@@H](C)c4ccco4)c(OC)cc(=O)n3CC2)cc1 12036599 ITGQEVXQFAUNIW-CYXJOQHWSA-N 491.588 3.863 0 50 JHAA COc1ccc(OC)c(C(=O)c2ccc(C(=O)N3CCc4nnc(Cc5ccccc5)n4CC3)cc2)c1 12131956 NLADXNOTZFIXIE-UHFFFAOYSA-N 496.567 3.816 0 50 JHAA CC(=O)c1cccc(N(CC(=O)Nc2ccc(Br)c(Cl)c2)S(C)(=O)=O)c1 12380205 IKLWEGVVSGGNIU-UHFFFAOYSA-N 459.749 3.710 0 50 JHAA CN1CCN(C(=O)c2cnn3c(C(F)(F)F)cc(-c4ccc(Br)cc4)nc23)CC1 19774456 RRKHEDCOHUPQLV-UHFFFAOYSA-N 468.277 3.565 0 50 JHAA C[C@H](CCc1ccc(I)cc1)NC(=O)NC[C@H](O)c1ccccc1F 1227644411 YUZPGQLSSHHLHH-ACJLOTCBSA-N 456.299 3.784 0 50 JHAA C[C@@](O)(C1CCN(c2nnc(-c3cccc(S(C)(=O)=O)c3)n2Cc2ccco2)CC1)C(F)(F)F 1288887863 OAWBDMWASHEBHI-OAQYLSRUSA-N 498.527 3.520 0 50 JHAA C[C@@H](C(=O)N1CSC[C@H]1C(=O)Nc1ccccc1F)N1C(=O)c2cc(Cl)c(Cl)cc2C1=O 1875322036 GFPQXLVKAGNVMI-BTDLBPIBSA-N 496.347 3.657 0 50 JHAA CC(C)[C@@H](C(=O)OC(C)(C)C)N1CC[C@@H](NC(=O)Nc2ccc3nc(-c4ccccn4)oc3c2)C1=O 2325850948 LUEZXJXSDBSNOC-CTNGQTDRSA-N 493.564 3.979 0 50 JHAA CCOC(=O)C1=C(COC(=O)c2ccc(-c3cccc(OC(F)(F)F)c3)s2)NC(=O)NC1 2325862016 GFIIYSAQOQIVRJ-UHFFFAOYSA-N 470.425 3.601 0 50 JHAA CCn1cc(/C=c2/sc3n(c2=O)[C@@H](c2ccccc2)C(C(=O)Nc2ccccc2C)=C(C)N=3)c(C)n1 650141 JSZBRBUGGDINDZ-XXMKCSCWSA-N 497.624 3.707 0 50 JHAA O=C(Nc1ccc(C(=O)N2CCOCC2)cc1)c1cc2n(n1)[C@H](C(F)(F)F)C[C@H](c1ccco1)N2 918745 XYRBQJXYTUSPLM-APWZRJJASA-N 489.454 3.861 0 50 JHAA Cc1noc(NS(=O)(=O)c2ccc(NC(=O)[C@H](C)Oc3ccc4c(C)cc(=O)oc4c3)cc2)c1C 935674 RPVDPLFHIYXQMH-INIZCTEOSA-N 497.529 3.913 0 50 JHAA Cc1ccccc1CN(CC(=O)Nc1ccc(C(N)=O)cc1)S(=O)(=O)c1ccc(Cl)cc1 1143021 JXWPTLDNSMRIPD-UHFFFAOYSA-N 471.966 3.577 0 50 JHAA Cn1c(CCNC(=O)c2ccc(Cl)c(Cl)c2)nnc1SCC(=O)Nc1ccc(F)cc1 2867143 VCPRIFCKWMOBQY-UHFFFAOYSA-N 482.368 3.964 0 50 JHAA CCc1cccc(C)c1NC(=O)CSc1nnc(CNC(=O)c2ccc(OC)c(OC)c2)n1CC 9305194 WIHVQKGAVZBSEI-UHFFFAOYSA-N 497.621 3.847 0 50 JHAA O=C1NC(=O)[C@@](CCc2ccccc2)(C2CCN(Cc3c[nH]nc3-c3ccc(F)cc3)CC2)N1 11784345 QBHCXFQIYACLIK-AREMUKBSSA-N 461.541 3.639 0 50 JHAA CCn1c(-c2cccnc2)nc2cc(NC(=O)COC)cc(C(=O)NCc3ccccc3OC)c21 11880568 VOGYFYUPTZDMHQ-UHFFFAOYSA-N 473.533 3.642 0 50 JHAA CC(C)(C)CC(=O)N1CCC([C@@]2(c3cccnc3)NC(=O)N(CCc3cccs3)C2=O)CC1 12454911 WFCWCQBYFYBTBG-VWLOTQADSA-N 468.623 3.808 0 50 JHAA O=C(NCc1ccccn1)c1nn(CCc2ccccc2)c2c1CN(C1Cc3ccccc3C1)CC2 14732322 PAPKBXUGBOEOPK-UHFFFAOYSA-N 477.612 3.976 0 50 JHAA CC(=O)c1ccc(N2CCN([C@H]3CCc4c(c(C(=O)N(C)Cc5ccccc5)nn4C)C3)CC2)cc1 14745892 KOKWCOKRIZFOBS-VWLOTQADSA-N 485.632 3.574 0 50 JHAA COCCN1C(=O)N[C@](Cc2cccc(OC)c2)(C2CCN(Cc3cc(C)cc(C)c3)CC2)C1=O 14957065 CCWKWPVAFDPZHT-MUUNZHRXSA-N 479.621 3.704 0 50 JHAA COc1ccccc1CN1CCC(O)(c2ccc3oc(C(=O)NC[C@H]4CCCO4)cc3c2)CC1 14971836 MFUSXZXOGLELIB-JOCHJYFZSA-N 464.562 3.834 0 50 JHAA COc1ccc(CNC(=O)[C@@H]2CCCN(S(=O)(=O)c3cc(Cl)ccc3Cl)C2)cc1 16488300 ATROWGGHURURBW-OAHLLOKOSA-N 457.379 3.719 0 50 JHAA O=C(CCN1CCOCC1)Nc1c(-c2ccccc2)c2cc(Br)ccc2[nH]c1=O 19789145 YTHFFUVZEDOCFC-UHFFFAOYSA-N 456.340 3.618 0 50 JHAA CCc1ccc2oc(=O)cc(CN3CCN(CC(=O)Nc4ccc(F)c(Cl)c4)CC3)c2c1 20213129 KKYJSRKTUREAOF-UHFFFAOYSA-N 457.933 3.904 0 50 JHAA CCn1nc(C(=O)NC)c2c1CC[C@H](N1CCN(C(c3ccccc3)c3ccccc3)CC1)C2 23311485 BVJMSOHMCLTULT-QHCPKHFHSA-N 457.622 3.527 0 50 JHAA Cc1ccc([C@@H]2NC(=O)N[C@](O)(C(F)(F)F)[C@H]2C(=O)c2ccc(Br)cc2)cc1 100742812 NIODRQCZEOICID-RVKKMQEKSA-N 457.246 3.861 0 50 JHAA O=C(Oc1cccc2cccnc12)[C@H](Cc1ccccc1)N1C(=O)[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@@H]34)[C@H]2C1=O 239121211 JNASBIMPKSETBB-RYAQRBBLSA-N 464.521 3.805 0 50 JHAA O=C(NCc1ccc(Cn2cnc3ccccc32)cc1)[C@@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1 499466056 XJCDXXPFHJKDHD-OAQYLSRUSA-N 482.540 3.525 0 50 JHAA C[C@@]1(c2ccc3ccccc3c2)NC(=O)N(CC(=O)N2CCC[C@H](c3nc4ccccc4[nH]3)C2)C1=O 1317946198 LIDFFRMAFPHPMO-MMTVBGGISA-N 481.556 3.889 0 50 JHAA Cc1cc(C(=O)N2CC(=O)Nc3cc(S(=O)(=O)N4CCCCC4)ccc32)cc(C)c1OC(F)F 1875313316 ONRDHGUVYROIBM-UHFFFAOYSA-N 493.532 3.678 0 50 JHAA C[C@H](c1ccc(-n2cnc3ccccc32)cc1)N(C)C(=O)C[C@@H]1NC(=O)c2ccccc2NC1=O 2325877576 VATLVLGFQZLRQS-HXOBKFHXSA-N 467.529 3.686 0 50 JHAA COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)Nc2ccccc2OC)cc1 857077 YQOWTOBCBRLKQQ-UHFFFAOYSA-N 454.548 3.576 0 50 JHAA O=C(COc1ccccc1Br)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 943119 PQZRQVMVAXBRIS-UHFFFAOYSA-N 468.354 3.724 0 50 JHAA O=C(COc1ccc(NS(=O)(=O)c2cccc3cccc(Cl)c23)cc1)N1CCOCC1 1084474 FUHBBQXONOWACB-UHFFFAOYSA-N 460.939 3.532 0 50 JHAA CS(=O)(=O)N(CC(=O)NCCSCc1ccccc1Cl)c1cccc(Br)c1 2982691 VHXWGTIAFCEFIE-UHFFFAOYSA-N 491.860 3.918 0 50 JHAA COc1ccc([C@H]2C[C@H](C(F)(F)F)n3nc(C(=O)N(C)Cc4cn(C)nc4C)cc3N2)cc1OC 3634435 YGIVKXGYKXGWQS-OXQOHEQNSA-N 492.502 3.875 0 50 JHAA CCCCN(C)S(=O)(=O)c1sc2c(c1C(=O)OC)CCN(C(=O)Cc1ccccc1Cl)C2 12150714 CVCBQGJXQLLOEE-UHFFFAOYSA-N 499.054 3.736 0 50 JHAA Cc1ccc(-n2c(C34CC5CC(CC(C5)C3)C4)cn3c4c(=O)n(C)c(=O)n(C)c4nc23)cc1C 12462279 MAYVJGHOJQKFOE-UHFFFAOYSA-N 457.578 3.760 0 50 JHAA COc1ccccc1N(CC(=O)NC12CC3CC(CC(C3)C1)C2)S(=O)(=O)c1ccccc1 15745966 BTTUUXXLWQSOEP-UHFFFAOYSA-N 454.592 3.976 0 50 JHAA COC(=O)c1ccc(NC(=O)C[C@@H]2C(=O)N(c3ccc(C)cc3)C(=O)N2Cc2ccco2)cc1 16382959 ZAUYUESIRCHQJQ-OAQYLSRUSA-N 461.474 3.741 0 50 JHAA O=C(Cc1ccc(F)cc1)N(Cc1cccc(OCCN2CCOCC2)c1)Cc1ccccn1 19841609 OCSLWPFLBFILCT-UHFFFAOYSA-N 463.553 3.703 0 50 JHAA COc1ccccc1C(=O)Nc1ccnn1C1CCN(Cc2c(C)nc3sccn23)CC1 20819695 ASPZRUIJWIGFTG-UHFFFAOYSA-N 450.568 3.999 0 50 JHAA Cc1cccc(-c2noc(COC(=O)c3ccc(NC4=NS(=O)(=O)c5ccccc54)cc3)n2)c1 915367364 UOFPHXJQZIURIA-UHFFFAOYSA-N 474.498 3.963 0 50 JHAA CC(C)[C@@H]1CC[C@@H](C)CC(=O)N2C[C@H]3C[C@H](CN(C(=O)c4ccncc4)C3)[C@@H]2CCCC(=O)N1 1875241881 XLSVDVYWBZCZJQ-JXNNMWDUSA-N 468.642 3.502 0 50 JHAA COc1ccc([C@@H]2C[C@@H](C(F)(F)F)n3nc(C(=O)NCc4cnn(C)c4C)cc3N2)cc1OC 647125 OHRWYZABZUIPQG-KXBFYZLASA-N 478.475 3.533 0 50 JHAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(O)c(OCC)c3)c(=O)n2[C@H]1c1ccccc1Cl 665011 DFYADFFABVJNFC-WLJFKGHSSA-N 498.988 3.556 0 50 JHAA COc1ccc(C(=O)Nc2nnc(CCS(=O)(=O)c3ccc4ccccc4c3)s2)cc1OC 866178 JPBJVMISUSPNFE-UHFFFAOYSA-N 483.571 3.977 0 50 JHAA O=C(COc1cc(Cl)ccc1Cl)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1 942848 ZCMRQBPYDPITFO-UHFFFAOYSA-N 453.307 3.602 0 50 JHAA COc1cc(NC(=O)C2=C(C)NC(=S)N[C@H]2c2cccc(OC)c2OC)c(OC)cc1Cl 1061905 GHUZYQQXPCSACK-IBGZPJMESA-N 477.970 3.806 0 50 JHAA O=C1[C@@H]2ON(c3ccccc3)[C@@H](c3ccccn3)[C@H]2C(=O)N1c1ccc(Br)cc1 11582432 PXQSRQFGAHTJNW-HSALFYBXSA-N 450.292 3.895 0 50 JHAA COc1ccc2nc(CCNC(=O)CC[C@]3(Cc4ccc(Cl)cc4)CCC(=O)N3)[nH]c2c1 11784547 GKYJTIJGUMIJJN-XMMPIXPASA-N 454.958 3.555 0 50 JHAA C[C@H](Cc1ccc2c(c1)OCO2)CN1CCC2(CC1)C[C@H]2C(=O)NCCc1nc2ccccc2n1C 12242578 UGEMCZGDBJGXKP-IRLDBZIGSA-N 488.632 3.942 0 50 JHAA COc1ccc(S(=O)(=O)Nc2cccc(-c3nc(CNC(=O)CCSC)c(C)o3)c2)cc1 12246687 FIWCNZPZWZRZNI-UHFFFAOYSA-N 475.592 3.829 0 50 JHAA CSc1ccc(C[C@@]2(CCC(=O)N(Cc3ccccc3)C[C@@H]3CCC(=O)N3)CCC(=O)N2)cc1 12333155 RGNKSDNMLMQYTI-CUNXSJBXSA-N 479.646 3.687 0 50 JHAA Cn1cc(CN2CCC(O)(c3ccc4oc(C(=O)NCCc5ccccc5F)cc4c3)CC2)cn1 12451342 YCSDLFIDXSUUPQ-UHFFFAOYSA-N 476.552 3.762 0 50 JHAA O=C(CSc1nc(O)c(Cc2ccccc2)c(=O)[nH]1)Nc1nnc(SCc2ccccc2)s1 13544920 PPCLMRYXJWVGGW-UHFFFAOYSA-N 497.627 3.941 0 50 JHAA COc1ccc(CCn2nc(C(=O)N(C)C)c3c2CCN(C(=O)c2c[nH]c4ccccc24)C3)cc1 14749585 FBDVLZMJUKHFCQ-UHFFFAOYSA-N 471.561 3.516 0 50 JHAA COC(=O)c1cc(CNC(=O)CSc2ccccn2)cc(NC(=O)c2cccc(OC)c2)c1 14986296 DLBIXDIDHPSMRK-UHFFFAOYSA-N 465.531 3.538 0 50 JHAA CCOC(=O)c1c(NC(=O)CN2CCN(Cc3ccccc3)CC2)sc2c1CC[C@@H](C)C2 19792851 JAYBRSSNANUUNH-GOSISDBHSA-N 455.624 3.806 0 50 JHAA O=C(C[C@@H]1C(=O)N[C@H]2CCCC[C@@H]2N1C(=O)Nc1ccc(Cl)cc1)Nc1ccc2c(c1)OCO2 101930818 VXNZSQOJPTWNOM-GBESFXJTSA-N 484.940 3.741 0 50 JHAA CCOc1cccc2c1O[C@@]1(C)[C@H](C(=O)Nc3ccc(OC)cc3)[C@H]2NC(=S)N1CCCOC 245245360 GZXCMDQXGNOSIB-WATLYSKOSA-N 485.606 3.725 0 50 JHAA Cc1ccccc1C(=O)NCCn1c2nc3ccccc3[nH]c-2c(S(=O)(=O)c2ccccc2)c1=N 334158235 AKZPDKYJAJJQIR-UHFFFAOYSA-N 485.569 3.520 0 50 JHAA COc1ccc([C@@H](CC(=O)Nc2ccc(O)cc2)c2c(O)cc(C)oc2=O)c(OC)c1OC 409415643 VIOTWGWHHACEIB-QGZVFWFLSA-N 455.463 3.546 0 50 JHAA biogenic O=C(N[C@]1(C(=O)O)CCC[C@@H]2C[C@@H]21)c1ccc(NS(=O)(=O)c2ccc(Br)s2)cc1 2325851567 CEJNOCUHTQQPKN-SPKLELGKSA-N 499.408 3.685 0 50 JHAA COc1cccc(C(=O)N[C@@H](NC(=S)Nc2cccc(C(=O)O)c2)C(Cl)(Cl)Cl)c1 1232965 ZFZKZNSNMAWKEW-INIZCTEOSA-N 476.769 3.806 0 50 JHAA CCn1c(CNC(=O)c2cccc(C)c2)nnc1SCC(=O)Nc1cccc(C(=O)OC(C)C)c1 9305003 IHGAMDVGVXZYQD-UHFFFAOYSA-N 495.605 3.832 0 50 JHAA O=C(C[C@@]1(c2ccccc2)CC(=O)N(CCc2ccccn2)C1=O)N(CC1CCC1)C[C@@H]1CCCO1 11909639 SXPFFZYAPZJWAO-SVEHJYQDSA-N 489.616 3.519 0 50 JHAA COc1cc(CN(C(=O)C2CCC2)[C@H]2CCCCNC2=O)ccc1OCCc1ccccn1 11913467 UPXUHLVMANIKBI-QFIPXVFZSA-N 451.567 3.509 0 50 JHAA CCC[C@@]1(C2CCN(C(=O)CCCc3cccs3)CC2)NC(=O)N(C[C@H]2CCCO2)C1=O 12041037 TZWCELZKSQEBAE-DVECYGJZSA-N 461.628 3.579 0 50 JHAA O=C(Cc1ccccc1)N1CCC([C@@]2(c3ccccn3)NC(=O)N(CCc3cccs3)C2=O)CC1 12247209 XJTWONIHKVZIOR-MHZLTWQESA-N 488.613 3.614 0 50 JHAA COCCN(C(=O)c1cn(Cc2ccccn2)cc(C(=O)NC2CCCCCCC2)c1=O)C(C)C 14970411 ZJQRDNYGDROEHU-UHFFFAOYSA-N 482.625 3.631 0 50 JHAA CC[C@H](C)NC(=O)c1cn(C2CCCC2)cc(C(=O)N2CCN(C/C=C/c3ccccc3)CC2)c1=O 14989348 AGRCEXGSDUTCFW-FQTAANOTSA-N 490.648 3.963 0 50 JHAA O=C1c2ccccc2C(=O)N1CN(CCc1ccc(Cl)cc1)CN1C(=O)c2ccccc2C1=O 19720319 YOAAGGFULCCGCD-UHFFFAOYSA-N 473.916 3.692 0 50 JHAA CN1CCN(Cc2cc(-c3ccc(F)cc3)ccc2OCC(=O)NCc2ccc3c(c2)OCO3)CC1 23358792 OUUUSJHRFPNGEM-UHFFFAOYSA-N 491.563 3.664 0 50 JHAA CCNC(=O)CCCOc1ccc(COC(=O)[C@@H](N)Cc2ccc(OC(C)(C)C)cc2)c(OC)c1 86003242 OMGIYKIEWMPSFV-QHCPKHFHSA-N 486.609 3.781 0 50 JHAA CSCc1cc(C(=O)N2CCN(Cc3ccc(Br)cc3)C(=O)C2)ccc1F 1170766267 MMJHBJQEWGVFFL-UHFFFAOYSA-N 451.361 3.936 0 50 JHAA Cc1cc(=O)c(O)c(C2(CC(=O)NCCn3cnc4cc(Cl)ccc43)CCSCC2)o1 1776111778 PIIZRNPTAGAKPG-UHFFFAOYSA-N 461.971 3.628 0 50 JHAA COc1ccc([C@H](CC(=O)NCCc2c[nH]c3ccccc23)c2c(O)n3ccccc3nc2=O)cc1 1848443152 XNLBARXZEMSYIK-QFIPXVFZSA-N 482.540 3.771 0 50 JHAA O=S(=O)(CC1(C(F)F)CCCC1)NS(=O)(=O)c1cc(Cl)cc(Br)c1 1875335403 HDYUHRWUNUCOAT-UHFFFAOYSA-N 466.753 3.536 0 50 JHAA COc1ccc(C(=O)O)c(S(=O)(=O)NCc2c(-c3ccc(F)cc3)nc3ccc(C)cn23)c1 1875351248 PEOBEFKWXBJCKD-UHFFFAOYSA-N 469.494 3.634 0 50 JHAA COc1cc(-c2noc(COC(=O)c3cc(Nc4ccccc4)ncn3)n2)cc(OC)c1OC 1875351708 GCMPFFQPGNQKHR-UHFFFAOYSA-N 463.450 3.653 0 50 JHAA N[C@@H]1CCCc2ccc(C(=O)N[C@H]3CCN(c4ncc(C(F)(F)F)cc4Cl)C3)cc2C1 1875352359 CMBWOAYBZUVVKE-MSOLQXFVSA-N 452.908 3.969 0 50 JHAA COc1cc(C(=O)O)ccc1CCNC(=O)CCCCCCCn1cc(Cn2cnc(C)c2C)nn1 1875353693 CSDAKNMDBPJSHS-UHFFFAOYSA-N 496.612 3.546 0 50 JHAA COc1ccc(OC)c([C@@H]2NC(=S)NC(C)=C2C(=O)Nc2ccc(Br)cc2)c1 675853 LEFKDVHHVHGJNU-SFHVURJKSA-N 462.369 3.898 0 50 JHAA Cc1ccc(C)c(NS(=O)(=O)c2ccc(NS(=O)(=O)c3ccc4c(c3)OCCO4)cc2)c1 916122 UHNHFXPIJWNDEL-UHFFFAOYSA-N 474.560 3.676 0 50 JHAA CC[C@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)Oc1ccc2c3c(c(=O)oc2c1)CCCC3 1107974 NZTIPCHEAMRWCN-NRFANRHFSA-N 455.532 3.643 0 50 JHAA COc1ccc(S(=O)(=O)Oc2ccccc2/C=C2/N=C(c3ccccc3F)OC2=O)cc1 2823072 YKJPMGOJPKIDNN-XSFVSMFZSA-N 453.447 3.947 0 50 JHAA C[C@@H](C(=O)Nc1ccccc1C(=O)NCc1ccco1)N(c1ccc(Cl)cc1)S(C)(=O)=O 2874414 SYLNQMYDELQKKY-HNNXBMFYSA-N 475.954 3.656 0 50 JHAA CCN(CC)CCCNC(=O)[C@H]1c2cc(OC)c(OC)cc2C(=O)N(C)[C@@H]1c1cccs1 4760125 VJLGUUXDMMFQHN-FCHUYYIVSA-N 459.612 3.524 0 50 JHAA CN(CCc1cn[nH]c1)C(=O)c1cc(NC(=O)CC2CCCC2)cc2nc([C@H]3CCCO3)n(C)c12 11789626 STOYKZASYHRFCJ-JOCHJYFZSA-N 478.597 3.981 0 50 JHAA Cc1cc(C)n(-c2ccc(C(=O)N3CCC([C@@]4(C)NC(=O)N(Cc5ccsc5)C4=O)CC3)cc2)n1 11868479 XQQWFNYHYVDWHJ-AREMUKBSSA-N 491.617 3.914 0 50 JHAA O=C1NCCCC[C@@H]1N(Cc1ccc(OC2Cc3ccccc3C2)cc1)C(=O)c1cc2ncccn2n1 11999324 CQGMIATVPXDTSU-SANMLTNESA-N 495.583 3.587 0 50 JHAA Cc1cc(Cl)ccc1OCC(=O)N1CCC([C@@]2(C)NC(=O)N(C3Cc4ccccc4C3)C2=O)CC1 12055974 CLABDZQSYMUFEX-HHHXNRCGSA-N 496.007 3.744 0 50 JHAA CN(C)CCN1C(=O)N[C@@](CCc2ccccc2)(C2CCN(C(=O)CC3CCCCC3)CC2)C1=O 12150176 ZPDRKNWTKWBFEZ-NDEPHWFRSA-N 482.669 3.680 0 50 JHAA COC(=O)c1c(S(=O)(=O)NC2CCCC2)sc2c1CCN(C(=O)c1ccc(SC)cc1)C2 12156363 URVTZUTZCFSXEC-UHFFFAOYSA-N 494.660 3.676 0 50 JHAA CCN1CCN(C(=O)CN(c2ccc(Cl)c(Cl)c2)S(=O)(=O)c2ccc(C)cc2)CC1 16448517 NQXRFXVWZFLFMC-UHFFFAOYSA-N 470.422 3.661 0 50 JHAA O=C(C[C@@]1(c2ccccc2F)CC(=O)N(C2CCCCC2)C1=O)N1CCN(Cc2ccsc2)CC1 19745532 AVLPXVNMZCWGCU-MHZLTWQESA-N 497.636 3.951 0 50 JHAA Cc1nc(N2CCOCC2)cc(N2CCN(C(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)CC2)n1 65362789 DCDGFPUJOWPOCZ-UHFFFAOYSA-N 484.910 3.648 0 50 JHAA Cc1nn(-c2ccc(N3CCOCC3)nn2)c2c1[C@H](c1ccc(OCc3ccccc3)cc1)CC(=O)N2 65363820 XUZDDGHRUAYSHB-QHCPKHFHSA-N 496.571 3.860 0 50 JHAA O=C(NCc1cccnc1)c1ccc(N2CCC(NC3[C@H]4CC5C[C@H]3CC(O)(C5)C4)CC2)cc1 101948017 YVNVLRTXZCYQBK-FXXKAKOZSA-N 460.622 3.510 0 50 JHAA CN1C(=O)[C@@H]2[C@H](Cc3ccccc3)N[C@@]3(C(=O)N(Cc4ccccc4Cl)c4ccccc43)[C@H]2C1=O 248065160 VZVLDZHHXJSNSA-BBFADADBSA-N 485.971 3.528 0 50 JHAA COc1ccc([C@@H]2[C@H](C(=O)NC[C@@H]3CCCN4CCCC[C@H]34)c3ccccc3C(=O)N2C)cc1 253411213 OILQJUJLILEBSB-QGTUIOLUSA-N 461.606 3.986 0 50 JHAA biogenic CN(C(=O)c1cccs1)c1ccccc1C(=O)NN1C(=O)N[C@](C)(CCc2ccccc2)C1=O 1875322345 PXRCVKODIBOQFC-RUZDIDTESA-N 476.558 3.613 0 50 JHAA COC(C)(C)c1nc(C)c(C(=O)N2CCC[C@H](NC(=O)COc3ccc(C)c(C)c3)C2)s1 2325828928 VTLBCEGVAJVMML-SFHVURJKSA-N 459.612 3.750 0 50 JHAA Cc1c(CC(=O)N[C@H]2CC[C@H](NC(=O)C3(n4ccnn4)CC3)c3ccccc32)oc2ccccc12 2325877721 YPKOOCMWPWUSJG-VXKWHMMOSA-N 469.545 3.873 0 50 JHAA COc1ccc(S(=O)(=O)N(CC(=O)NCc2ccccc2)c2cc(C)cc(C)c2)cc1OC 841969 FVDDLBDRZRSEBW-UHFFFAOYSA-N 468.575 3.832 0 50 JHAA Cc1ccccc1NC(=O)CN(c1c(C)n(C)n(-c2ccccc2)c1=O)S(=O)(=O)c1ccccc1 969663 ZLEVQCCYLFPHFM-UHFFFAOYSA-N 490.585 3.627 0 50 JHAA COc1ccc(N2C(=O)[C@H](CC(=O)Nc3ccc(F)cc3)N(Cc3ccc4c(c3)OCO4)C2=O)cc1 1109799 YYDDWHGWHYTDOX-NRFANRHFSA-N 491.475 3.929 0 50 JHAA NS(=O)(=O)c1ccc(NC(=S)Nc2cnn(Cc3ccc(Cl)cc3Cl)c2)cc1 1119904 PCJOUISJLDBIQZ-UHFFFAOYSA-N 456.380 3.695 0 50 JHAA Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cccnc2)c2ccc(Br)cc2)cc1 1171847 MDNKBYAQXPQTLU-UHFFFAOYSA-N 460.353 3.987 0 50 JHAA CC(C)NS(=O)(=O)c1ccc(OCC(=O)Nc2cccc(Br)c2)c(Cl)c1 2882788 BFNCHMBFSYODCU-UHFFFAOYSA-N 461.765 3.807 0 50 JHAA O=C(Cc1ccccc1F)N1CCC([C@@]2(c3cccnc3)NC(=O)N(Cc3ccsc3)C2=O)CC1 11912892 BPSKYLBJBHQOBG-SANMLTNESA-N 492.576 3.711 0 50 JHAA COc1ccc(CCN2C(=O)N(C)C(=O)C23CCN(C/C=C/c2ccccc2OC)CC3)cc1 14538975 DXOKCLPBXDBNAT-SOFGYWHQSA-N 463.578 3.688 0 50 JHAA COc1ccc(N2C(=O)c3cccc(N4CCC[C@H](C(=O)N5CCCCC5)C4)c3C2=O)cc1OC 14972131 ATZGFBDZTDRGAI-SFHVURJKSA-N 477.561 3.733 0 50 JHAA COc1cccc(OC[C@@H]2CCCN(C(=O)CC[C@@]3(Cc4ccccc4)CCC(=O)N3)C2)c1 15000041 PKSICHFLBAZVAW-AJTFRIOCSA-N 450.579 3.984 0 50 JHAA CCCC(=O)Nc1ccccc1C(=O)N1CCN(C(=O)c2ccccc2NC(=O)CCC)CC1 16667222 RFHPPGTVTRBWFC-UHFFFAOYSA-N 464.566 3.762 0 50 JHAA CC(C)(C)C(=O)[C@@H]1[C@@H]2C(=O)N(Cc3ccc4c(c3)OCO4)C(=O)[C@H]2[C@@H]2c3ccccc3C=CN12 245309073 AODNNWZIFYOPJN-LUKWVAJMSA-N 458.514 3.542 0 50 JHAA O=C(N[C@@H]1C[C@H]2C[C@H]1[C@H]1CCC[C@@H]12)c1cccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)c1 247739997 NIODIQSZXWQDSZ-QAGBHRCTSA-N 468.575 3.813 0 50 JHAA C[C@H](OC(=O)c1ccc(S(=O)(=O)N(C)c2ccccc2)cc1)C(=O)N[C@@H]1CCCC[C@H]1C 248006573 WAAJOSBGKVCLEO-KGVIQGDOSA-N 458.580 3.752 0 50 JHAA COc1cccc(OC)c1[C@@H]1CC(c2cccc(NS(C)(=O)=O)c2)=NN1C(=O)c1ccco1 328597924 JJSWJVNKBWOKLU-SFHVURJKSA-N 469.519 3.660 0 50 JHAA O=C(c1cccnc1)N1CCc2cc3ccc2[C@H]1c1cccc(c1)OCCCn1cc(nn1)CO3 952869100 WZACFRWPCPRZHC-AREMUKBSSA-N 467.529 3.823 0 50 JHAA CCOC(=O)c1c(NC(=O)[C@H]2CC(=O)N(CC3CC3)C2)sc(C(=O)Nc2ccc(OC)cc2)c1C 1875256737 QYTGXSZRPWKELK-INIZCTEOSA-N 499.589 3.691 0 50 JHAA O=C(N=c1ccn(-c2ncccc2C(F)(F)F)[nH]1)N[C@H]1CCN(c2ccc(F)c(Cl)c2)C1 1875307834 MKMCLZLAMYWARL-LBPRGKRZSA-N 468.842 3.901 0 50 JHAA O=C(NCc1ccccc1CN1C(=O)NC2(CCCCC2)C1=O)N1CC[C@@H]2[C@H](CCCN2C2CC2)C1 1875309180 WOCQYNFIVFNZCP-ISKFKSNPSA-N 493.652 3.600 0 50 JHAA Cc1cc(Cl)ccc1OCC(=O)N1CCN(C(=O)COc2ccc(Cl)cc2C)CC1 1088615 JRSKIRQTGFSJLK-UHFFFAOYSA-N 451.350 3.739 0 50 JHAA Cc1cc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3ccc(CC(C)C)cc3)cc2)nc(C)n1 1127184 VJDBAZFTFBWAJP-UHFFFAOYSA-N 474.608 3.894 0 50 JHAA O=C(CN1C(=O)S/C(=C\c2ccc(O)c(I)c2)C1=O)Nc1ccc(F)cc1 1172139 SWORHMKQEQKKML-NVNXTCNLSA-N 498.273 3.811 0 50 JHAA Cc1ncc2c(c1CNC(=O)Cn1ccnc1)CCN(C(=O)c1ccc(-c3ccccc3)cc1)C2 11782251 ZXNNQQZIKKYLBC-UHFFFAOYSA-N 465.557 3.768 0 50 JHAA Cc1cc(OCc2nnc(SCC(=O)N3CCN(c4ccccc4)CC3)n2C)ccc1Cl 16426800 FUVJXHRILXNUBJ-UHFFFAOYSA-N 472.014 3.797 0 50 JHAA O=C1c2cccc3cccc(c23)C(=O)N1CCN1CCN(C(=O)C23CC4CC(CC(C4)C2)C3)CC1 19867570 PLVZRBKOSNOLPV-UHFFFAOYSA-N 471.601 3.796 0 50 JHAA O=C1C[C@@H](N2CCN(Cc3ccc4c(c3)OCO4)CC2)C(=O)N1c1ccc(Oc2ccccc2)cc1 96006147 BCDAGBOBYRSDEX-XMMPIXPASA-N 485.540 3.657 0 50 JHAA NC(=O)[C@@H]1CCCN1CC(=O)N1N=C2/C(=C\c3cccs3)CCC[C@@H]2[C@@H]1c1cccs1 229631799 LSHCALFDRNWEAL-KMKYUSBXSA-N 454.621 3.882 0 50 JHAA CCCCn1c(SCC(=O)N[C@@H]2CCC[C@H](C)[C@H]2C)nc2cc(S(N)(=O)=O)ccc21 245228392 UWFGJGVAGFWPSV-ZMSDIMECSA-N 452.646 3.517 0 50 JHAA O=C(Cn1nc(-c2ccc(F)cc2)ccc1=O)NC[C@H](CN1Cc2ccccc2C1=O)c1ccccc1 1775968585 VEGUACGHSVBLIO-HSZRJFAPSA-N 496.542 3.605 0 50 JHAA CCOC(=O)C1CCN(C(=O)c2ccc(NC(=O)CCSc3ccc4c(c3)OCCO4)cc2)CC1 1875310873 FQUQOYUOYMTJMC-UHFFFAOYSA-N 498.601 3.994 0 50 JHAA CCOc1cc([C@H]2NC(=S)NC(C)=C2C(=O)Nc2ccccc2)cc(Br)c1O 1135106 UUPJXPTZRWMOST-QGZVFWFLSA-N 462.369 3.985 0 50 JHAA O=C(NCCOc1ccccc1Cl)[C@H]1CCCN1S(=O)(=O)c1ccc2ccccc2c1 2484142 ZGSHFUCYWLSWJD-OAQYLSRUSA-N 458.967 3.842 0 50 JHAA Cn1c(CNC(=O)c2ccccc2Cl)nnc1SCC(=O)Nc1nc2ccccc2s1 2840322 ZJLFMUDMMPWMNN-UHFFFAOYSA-N 472.983 3.739 0 50 JHAA O=C(CN(Cc1ccc(Cl)cc1)S(=O)(=O)c1ccccc1)NCc1ccc2c(c1)OCO2 2854643 QYDBDGMYHHAFTO-UHFFFAOYSA-N 472.950 3.576 0 50 JHAA CC[C@@]1(C2CCN(C(=O)c3cc4ccccc4o3)CC2)NC(=O)N(CCc2scnc2C)C1=O 11996106 FORZPAFSRIRBKV-VWLOTQADSA-N 480.590 3.993 0 50 JHAA COC(=O)c1c(OCCCc2ccccc2)cc(=O)n2c1CCN(C(=O)c1c(F)cccc1F)CC2 12034432 ASBNUCVOMPXAOC-UHFFFAOYSA-N 496.510 3.623 0 50 JHAA O=C(c1cccc2ccccc12)N1CCC([C@@]2(c3ccccn3)NC(=O)N(C[C@H]3CCCO3)C2=O)CC1 12129701 TVGZLKTVUNDFKO-MNNSJKJDSA-N 498.583 3.713 0 50 JHAA COc1ccc(C[C@@]2(CCC(=O)N3CCC[C@H](C(=O)Cc4ccccc4)C3)CCC(=O)N2)cc1 12510548 WJCBXGCIDHCSSG-FIPFOOKPSA-N 462.590 3.717 0 50 JHAA CN(CC[C@@H]1CCCCO1)C(=O)C[C@]1(c2cccc(C(F)(F)F)c2)CC(=O)N(C2CC2)C1=O 14950472 FHLGHMIXKXJZSB-WMZHIEFXSA-N 466.500 3.672 0 50 JHAA CCOC(=O)N1CCC(N[C@@H]2CCc3c(sc4ncn(CCc5ccc(F)cc5)c(=O)c34)C2)CC1 14979771 WHGSQSQTAYBQAF-HXUWFJFHSA-N 498.624 3.908 0 50 JHAA CCOC(=O)N1CCN([C@@H]2CCc3c(sc4ncn(CC5CCCCC5)c(=O)c34)C2)CC1 14987878 HNCPKEZPYGWFEY-GOSISDBHSA-N 458.628 3.670 0 50 JHAA Cc1ccc2nc(NC3=N[C@@H](C(=O)Nc4ccc(Cl)c(Cl)c4)CC(=O)N3)nc(C)c2c1 19720162 QHNPYAFRHFRRKI-QGZVFWFLSA-N 457.321 3.849 0 50 JHAA O=C(NCc1cccnc1)c1ccc(N2CCC(NCC3(N4CCOCC4)CCCCC3)CC2)cc1 23362957 QHTYRLJBYUULRR-UHFFFAOYSA-N 491.680 3.605 0 50 JHAA CCOc1ccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@H]5[C@H]6C=C[C@@H]([C@H]7C[C@H]76)[C@H]5C4=O)cc3)CC2=O)cc1 239229100 URWDOMIRPKGNRM-KEOUNRCPSA-N 512.562 3.601 0 50 JHAA C/C(Cl)=C\CON1C(=O)[C@@H]2[C@H]3O[C@@H]([C@@H]2C1=O)[C@H]1[C@@H]3[C@@]2(Cl)C[C@@]1(Cl)C(Cl)=C2Cl 257348804 IZOGVHQYSJNDAP-IZTLKXHTSA-N 473.567 3.737 0 50 JHAA CC[C@@H](C)NC(=O)c1cccc(CNC(=O)[C@H]2CCCN2C(=O)c2ccc3ccccc3c2O)c1 436807054 JZTNDFBDBUQGEQ-HOYKHHGWSA-N 473.573 3.995 0 50 JHAA O=C(c1ccsc1)N1CCN(CC(=O)N2CCc3sccc3[C@@H]2c2ccccc2)CC1 1348900746 UWJHVANZQQEGCS-QHCPKHFHSA-N 451.617 3.742 0 50 JHAA O=C(c1cccc(-n2cnnc2)c1)N1CCCC(=O)N2CCCC[C@H]2CCc2cccc(c2)OCC1 1857704330 ODYXCULUBCFCCT-DEOSSOPVSA-N 487.604 3.896 0 50 JHAA CCc1nnc(N(Cc2ccc(-n3cncn3)cc2)C2CC2)n1Cc1ccnc(OCC(F)(F)F)c1 1875333455 WBLNGQXISLOHEZ-UHFFFAOYSA-N 498.513 3.975 0 50 JHAA O=C(Nc1cccc(-c2nn[nH]n2)c1)C1CCN(CC[S@@](=O)c2cc(Cl)ccc2Cl)CC1 1875341071 FJTMXWTZKYGTIJ-JGCGQSQUSA-N 493.420 3.632 0 50 JHAA COc1ccc(C)cc1CCNS(=O)(=O)c1ccc(NCCCCN(C)C)c(Cl)c1 2325823052 CZUGVWZTSOUKKZ-UHFFFAOYSA-N 454.036 3.932 0 50 JHAA O=C(CCS(=O)(=O)Cc1ccc[n+]([O-])c1)NCc1ccc(-c2ccc3ccccc3c2)cc1 2325878982 DDCJQJVJCHLDAG-UHFFFAOYSA-N 460.555 3.762 0 50 JHAA Cc1cc2nnc(SCC(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)n2c2ccccc12 635787 PAJFIOCHDUZQPQ-UHFFFAOYSA-N 458.547 3.720 0 50 JHAA COc1ccc(CCNC(=O)c2ccc(N(Cc3ccccc3C)S(C)(=O)=O)cc2)cc1OC 1129332 SAJDTESASBGCBC-UHFFFAOYSA-N 482.602 3.951 0 50 JHAA O=C(CN(Cc1cccc(Cl)c1)S(=O)(=O)c1ccc(Cl)cc1)NCc1cccnc1 1137297 OMVCUXZIODWFOJ-UHFFFAOYSA-N 464.374 3.896 0 50 JHAA O=C(CN(Cc1ccc(Br)cc1)S(=O)(=O)c1ccc(Cl)cc1)NC1CC1 1163120 LXEJNEFJWJCDFR-UHFFFAOYSA-N 457.777 3.572 0 50 JHAA O=C(Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)C(=O)c1c(-c2ccccc2)[nH]c2ccccc12 2876108 CSYBNSAQPMOWLB-UHFFFAOYSA-N 489.553 3.677 0 50 JHAA CSc1nnc2c(n1)O[C@@H](c1ccc(OCC(=O)O)cc1)Nc1ccc(Br)cc1-2 2977676 DQCUDHFHVBSWKL-KRWDZBQOSA-N 475.324 3.990 0 50 JHAA COc1ccc(CCNC(=O)CN(c2ccc(C)c(C)c2)S(=O)(=O)c2ccccc2)cc1 2978851 XCGZCFCAVQGUEW-UHFFFAOYSA-N 452.576 3.866 0 50 JHAA COc1ccc(CC(=O)NC(=S)Nc2ccc(S(=O)(=O)N(C)C3CCCCC3)cc2)cc1 8722787 BNPSTHLNTPJYFE-UHFFFAOYSA-N 475.636 3.704 0 50 JHAA Cc1nc(C(=O)N2CCC[C@H](COc3cccc(CN(C)Cc4cnn(C)c4)c3)C2)cs1 11909452 UXZIMMDQXGYZOR-FQEVSTJZSA-N 453.612 3.748 0 50 JHAA CCOc1ccccc1CN1CCC([C@@]2(CC)NC(=O)N(Cc3ccc4c(c3)OCO4)C2=O)CC1 12280500 DSCDQKDYCPDFAF-HHHXNRCGSA-N 479.577 3.927 0 50 JHAA Cn1cnnc1Sc1ccc(CN2CCC[C@H](CNC(=O)c3cc4ccccc4[nH]3)C2)o1 12745173 KNCZJZYDIZHFPT-MRXNPFEDSA-N 450.568 3.683 0 50 JHAA COc1ccc(CCNC(=O)C2CCN(C(=O)c3ccc(Br)cc3)CC2)cc1OC 13153464 CFHXVZZEBGYIRJ-UHFFFAOYSA-N 475.383 3.677 0 50 JHAA CN(C)C(=O)c1nn(CC2CCCCC2)c2c1C[C@H](N1CCC(N3CCCCC3)CC1)CC2 14539803 CEODMSHGJMYWQU-HSZRJFAPSA-N 455.691 3.973 0 50 JHAA COC(=O)C1=C(C)N=c2s/c(=C/c3ccc(C(C)(C)C)cc3)c(=O)n2[C@H]1c1cccs1 26687650 HWLOLKPCMKOUEZ-ZPBCLNFZSA-N 452.601 3.767 0 50 JHAA CO[C@@H]1COCC[C@@H]1N[C@@H]1CC[C@@](C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)(C(C)C)C1 38258289 MTMDXAIUENDNDL-RJSMDTJLSA-N 469.548 3.574 0 50 JHAA in-vitro CCN(CC)C(=O)N1CCC(C(=O)Nc2nnc(COc3ccc(Cl)cc3)s2)CC1 59749711 RXUQQXLNDXGZKK-UHFFFAOYSA-N 451.980 3.883 0 50 JHAA COc1ccccc1CN1CCN(c2cccc3c2C(=O)N(Cc2ccc4c(c2)OCO4)C3=O)CC1 64084159 PTJNERIMPVAVNP-UHFFFAOYSA-N 485.540 3.542 0 50 JHAA O=C(NCc1cccc(F)c1)C1CCN(C(=O)c2ncn3c2CO[C@@H](c2ccc(F)cc2)C3)CC1 169758621 RTLIRDBILUQKSQ-HSZRJFAPSA-N 480.515 3.601 0 50 JHAA Cc1ccccc1[C@@H](C)c1noc(C2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)n1 238899725 HCNZJKIKXWKXBO-QGZVFWFLSA-N 469.563 3.869 0 50 JHAA CC(C)C[C@@H]1N[C@]2(C(=O)N(Cc3ccc(Cl)c(Cl)c3)c3ccccc32)[C@H]2C(=O)N(C)C(=O)[C@@H]12 248069811 XBNNTUGQOATRFW-MGPQRACWSA-N 486.399 3.984 0 50 JHAA COC(=O)c1ccccc1NC(=O)c1cc(OC(C)=O)cc(C(=O)Nc2ccccc2C(=O)OC)c1 1085702 ROJGDGSSUYQLBV-UHFFFAOYSA-N 490.468 3.690 0 50 JHAA biogenic O=C1c2ccc(Oc3ccc4c(c3)C(=O)N(Cc3cccnc3)C4=O)cc2C(=O)N1Cc1cccnc1 1090453 ORWAODRKEGLPSJ-UHFFFAOYSA-N 490.475 3.861 0 50 JHAA O=C(NCCCN1CCCC1=O)c1cc(-c2ccncc2)nc2ccc(Br)cc12 2867706 WWTREGYJRPZSAZ-UHFFFAOYSA-N 453.340 3.802 0 50 JHAA CCCC1=C(C(=O)OCC)[C@@H](c2cc(OC)ccc2OC)n2c(s/c(=C\c3cccs3)c2=O)=N1 2978532 VPHNCCIZNNUSOH-FBHQFGEZSA-N 498.626 3.657 0 50 JHAA COc1ccc(C(=O)NCc2nnc(SCC(=O)Nc3ccccc3)n2-c2ccccc2)cc1 8598949 JQLDUBZVIINQDE-UHFFFAOYSA-N 473.558 3.937 0 50 JHAA COCC(=O)Nc1cc(C(=O)NCc2ccc(C)c(F)c2)c2c(c1)nc(-c1ccncc1)n2C 11786926 UDWWAZPJKQMLDU-UHFFFAOYSA-N 461.497 3.598 0 50 JHAA C[C@@H](NC(=O)C1CCN(C)CC1)c1nnc2n1CCN(Cc1ccc(-c3ccccc3Cl)o1)CC2 11974090 YKHWLDHRIYPFQA-GOSISDBHSA-N 497.043 3.769 0 50 JHAA CC(C)CNC(=O)c1cn(C(C)C)cc(C(=O)N2CCC[C@H](c3nc4ccccc4[nH]3)C2)c1=O 12219235 QVTKRSITRYTKKV-SFHVURJKSA-N 463.582 3.711 0 50 JHAA O=C(CSc1ccccc1)N1CCC2(CC1)C[C@H]2C(=O)N1CCN(Cc2ccccc2)CC1 14996094 LDLPQCOWMMVLGT-DEOSSOPVSA-N 463.647 3.752 0 50 JHAA COc1ccc(/C=C/C(=O)N2CCc3c(cnc(C)c3CNC(=O)Cc3ccsc3)C2)cc1 15004085 GIWUOHIUNDTEPB-VMPITWQZSA-N 461.587 3.917 0 50 JHAA CCCCOc1ccc(-c2nc3s/c(=C/c4ccc(OC(C)=O)c(OCC)c4)c(=O)n3n2)cc1 16701224 USFBJTUFYUCZMN-PXLXIMEGSA-N 479.558 3.869 0 50 JHAA Cc1ccc([C@H]2Cn3cnc(C(=O)N4CCC(C(=O)NC5CCCCC5)CC4)c3CO2)cc1 169758906 IYZLZYYXTSYOPY-HSZRJFAPSA-N 450.583 3.764 0 50 JHAA Cc1cc(C)cc(N2C[C@H](C(=O)Oc3cccc(N4C(=O)[C@@H]5[C@H]6C=C[C@@H](C6)[C@H]5C4=O)c3)CC2=O)c1 239174581 QGJWVGPSVJDUIC-KLCOADPKSA-N 470.525 3.573 0 50 JHAA COc1cc2ccc1Oc1cccc(F)c1CNC(=O)CCCN(C(=O)C1CCC1)CCCNC2=O 1704322854 QTQKBMLKMUBPKQ-UHFFFAOYSA-N 497.567 3.785 0 50 JHAA O=C1CN(C(=O)c2cccc(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)c2)c2ccncc2N1 1875342437 RBAMGPNFTYVFPE-UHFFFAOYSA-N 476.436 3.500 0 50 JHAA C[C@@H](c1ccc(Cl)cc1)n1cc(-c2ccc(F)c(C(=O)NC3(C(=O)O)CCOCC3)c2)nn1 1875353802 GMTRJCUJUIYWCQ-AWEZNQCLSA-N 472.904 3.711 0 50 JHAA COc1ccc(S(=O)(=O)N(CC(=O)NC2CCCCC2)c2cc(C)cc(C)c2)cc1OC 727682 MXALLAWCHSBERJ-UHFFFAOYSA-N 460.596 3.965 0 50 JHAA COC(=O)c1ccc(C)c(NC(=O)CN(c2ccccc2)S(=O)(=O)c2ccc(OC)c(OC)c2)c1 1128248 GOKMKSBRGZYUMP-UHFFFAOYSA-N 498.557 3.633 0 50 JHAA CS(=O)(=O)N(CC(=O)Nc1ccc(Br)cc1)c1cccc(C(F)(F)F)c1 1193825 IDUKYZOALWFJGS-UHFFFAOYSA-N 451.264 3.873 0 50 JHAA Cc1cc2c(=O)n(NC(=O)CCn3nc(C(F)(F)F)c(Cl)c3C3CC3)c(C)nc2s1 2780806 MDYFHRZRWIYURA-UHFFFAOYSA-N 459.881 3.981 0 50 JHAA COC(=O)C1=C(C)N=c2s/c(=C\C=C\c3ccccc3)c(=O)n2[C@@H]1c1ccccc1OC(C)C 2993150 HAXIPYLHLIGYLM-BCACFDMXSA-N 474.582 3.861 0 50 JHAA CC[C@]1(C)C[C@@H](OC(=O)CSc2n[nH]c(N)n2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O 4214902 FMHQJXGMLMSMLC-WBUYAQKGSA-N 478.659 3.610 0 50 JHAA biogenic,in-man COCC(=O)Nc1cc(C(=O)N2CCC[C@@H](C(=O)CC(C)C)C2)c2c(c1)nc(-c1ccncc1)n2C 12152439 JVJCQRQZVAJWFK-LJQANCHMSA-N 491.592 3.688 0 50 JHAA O=C(Cc1ccc(N2CCC(NCCOc3cccnc3)CC2)cc1)NCCc1cccc(F)c1 12243591 QUQCOEPVSLVAJP-UHFFFAOYSA-N 476.596 3.760 0 50 JHAA COCCCN1C(=O)N(Cc2ccc(OC)cc2)C(=O)C12CCN(Cc1cccs1)CC2 14745323 LYXUSJRRSZUUQL-UHFFFAOYSA-N 457.596 3.592 0 50 JHAA O=C(NCCc1cccc(Cl)c1)[C@@H]1C[C@@H](n2cnnn2)CN1Cc1cc2ccccc2s1 14993558 OLMCQFWZVWLJIZ-CTNGQTDRSA-N 466.998 3.716 0 50 JHAA Cn1cc(CN[C@H]2CCc3c(sc4ncn(Cc5cccc(C(F)(F)F)c5)c(=O)c34)C2)cn1 23130674 PUAFXKXPGAHCIJ-KRWDZBQOSA-N 473.524 3.906 0 50 JHAA O=C([C@H]1C[C@H]2C=C[C@@H]1C2)N1CCC([C@]2(c3ccccn3)NC(=O)N(CCc3cccs3)C2=O)CC1 43619548 DOUXQTABLVQOSK-XDFSXZEMSA-N 490.629 3.584 0 50 JHAA CCOc1ccccc1[C@@H]1NC(=O)N(CC(=O)Nc2cc(C)c(Cl)cc2OC)C2=C1C(=O)OC2 169758199 YWXQRKMCYNEGTL-QFIPXVFZSA-N 485.924 3.572 0 50 JHAA O=C1[C@@H]2[C@H](C(=O)N1c1ccc(F)cc1)[C@H]1C[C@@H]2[C@@H]2[C@@H](c3ccccc3O)c3sc(=O)[nH]c3S[C@H]12 238881699 BBNFSWHWBFQHPY-QBDZZYRMSA-N 494.569 3.959 0 50 JHAA O=C(c1cccc(S(=O)(=O)N2CCC(c3ncc[nH]3)CC2)c1)N1CCCc2ccccc21 408525224 PUMFTBGPYUHGFK-UHFFFAOYSA-N 450.564 3.571 0 50 JHAA O=C(COc1ccc2c3c(c(=O)oc2c1)CCC3)N(CCO)Cc1cc(Br)ccc1F 2325729089 NPEKNIJKRDAERW-UHFFFAOYSA-N 490.325 3.583 0 50 JHAA COc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC[C@H]2CCCO2)ccc1OCc1ccccc1 861180 RHQYAUVCXMTPTI-XXBNENTESA-N 452.507 3.624 0 50 JHAA biogenic CC1=C(C(=O)Nc2ccccc2)[C@H](c2cccs2)n2c(s/c(=C\c3cccs3)c2=O)=N1 977273 YQMILXWJJGSCAH-LVSKKATPSA-N 463.609 3.997 0 50 JHAA CCOC(=O)C1=CN(C[C@H]2CCCO2)C=C(C(=O)OCC)C1c1ccc(OC)c(Br)c1 1066171 BGORDWFSOXZYIQ-MRXNPFEDSA-N 494.382 3.930 0 50 JHAA CC(=O)Nc1ccc(NC(=O)CSc2nnc3c4cc(Br)ccc4n(C)c3n2)cc1 1118533 QWMNBFSPVMFCPO-UHFFFAOYSA-N 485.367 3.968 0 50 JHAA Cc1c(CN2C(=S)N(c3ccccc3)C(=O)[C@H]2CC(=O)Nc2ccc(Cl)cc2)cnn1C 2760360 SPDDWYLZZOCZII-HXUWFJFHSA-N 467.982 3.913 0 50 JHAA COC(=O)c1ccc(NC(=O)CN(c2ccc(Cl)cc2)S(=O)(=O)c2ccc(OC)cc2)cc1 2859037 XAXMQLXSLKKALC-UHFFFAOYSA-N 488.949 3.969 0 50 JHAA O=C(/C=C/c1ccccc1)N/C(=C/c1ccccc1)C(=O)OCN1C(=O)c2ccccc2C1=O 2997851 NAFQIBGPBVFLDO-DYXVEQEQSA-N 452.466 3.654 0 50 JHAA COc1ccc(CNC(=O)[C@@H]2CC(=O)N(c3ccc(OCC(=O)N4[C@@H](C)CCC[C@@H]4C)cc3)C2)cc1 4197073 NJDZDYYVACHNJC-JAXLGGSGSA-N 493.604 3.533 0 50 JHAA O=C(O)c1ccc(NS(=O)(=O)c2cccc(S(=O)(=O)c3ccc(Br)cc3)c2)cc1 6166217 NWRIRHGXGRXAPQ-UHFFFAOYSA-N 496.360 3.781 0 50 JHAA CCOC(=O)[C@@H]1CCCN(C(=O)c2cc(NC(=O)c3ccccc3OC)c3c(c2)nc(CC)n3C)C1 11790025 HMSIBNNHNDIHDS-QGZVFWFLSA-N 492.576 3.812 0 50 JHAA O=C(c1ccc2ccccc2c1)N1CCC([C@@]2(c3ccccn3)NC(=O)N(C[C@H]3CCCO3)C2=O)CC1 11983002 JAXUYXKGTZZBCQ-GIGWZHCTSA-N 498.583 3.713 0 50 JHAA CNC(=O)c1cn(CCC(C)C)cc(C(=O)N2CCC[C@@]3(CCCN(Cc4ccccc4)C3)C2)c1=O 12041953 IXBUJYQQUVIUNE-GDLZYMKVSA-N 492.664 3.772 0 50 JHAA Cc1cc(C)n([C@@H](C)C(=O)N2CCOc3ccc(CN4CCN(c5ccccc5)CC4)cc3C2)n1 12079408 ZEPBJBXTGPYOPN-QHCPKHFHSA-N 473.621 3.804 0 50 JHAA CCn1c(C(=O)OC)c(NC(=O)[C@@H]2CCOC2)c2cc(N[C@H]3CCc4ccc(OC)cc4C3)cnc21 14541684 YTUNWJKDBJAEFA-MJGOQNOKSA-N 492.576 3.796 0 50 JHAA COc1cccc(Cn2nc(C(=O)N3CCC[C@@H](O)C3)c3c2CCN(C2CCCCCC2)C3)c1 14542578 MHLAEZJRUHYMGZ-JOCHJYFZSA-N 466.626 3.618 0 50 JHAA CN1CCC[C@@H](CNC(=O)c2cc(NC/C=C/c3ccccc3)cc(S(=O)(=O)NC(C)(C)C)c2)C1 14741861 KHEKRJPZENYTEF-UBQCRTFRSA-N 498.693 3.960 0 50 JHAA COC(=O)c1cc(CNC(=O)CC(C)(C)C)cc(NS(=O)(=O)c2cccc3cccnc23)c1 14982454 LQCLIALULSAUDW-UHFFFAOYSA-N 469.563 3.875 0 50 JHAA COC(=O)c1ccccc1NC(=O)C1=C(C)NC(=S)N[C@@H]1c1ccccc1OCC(C)C 16362171 RTSSZSHOEMYQMW-OAQYLSRUSA-N 453.564 3.940 0 50 JHAA COc1ccccc1-c1ccc(C(=O)N2CCOCC2)c(N2CCN(c3ccccc3F)CC2)n1 20777275 ATSUBUWWRJSJSU-UHFFFAOYSA-N 476.552 3.695 0 50 JHAA O=C(COC(=O)C1CCC(N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@H]45)[C@H]3C2=O)CC1)c1ccc(Br)cc1 239164953 NFLDAJHSKHCKHK-GLSYLDFFSA-N 512.400 3.787 0 50 JHAA CCN1C(=O)[C@]2(c3ccccc31)[C@@H]1C(=O)N(c3ccccc3C(F)(F)F)C(=O)[C@H]1[C@@H]1CCCN12 249685119 FHIXKGYRGKAFAC-XHOYROJHSA-N 469.463 3.551 0 50 JHAA O=C1CCCN(S(=O)(=O)CC2CCCC2)CCOc2cccc(c2)CC[C@H]2CCCCN12 1857704324 NXJREFQWLHFZGS-HSZRJFAPSA-N 462.656 3.995 0 50 JHAA O=C(Cc1c(-c2ccccc2)oc2cc3c(cc12)OCO3)NCc1nc(Br)n[nH]1 2049513398 OYAKRCJJGPNXFF-UHFFFAOYSA-N 455.268 3.568 0 50 JHAA O=C(c1cccc(C(=O)N2CCN(c3ccccc3)CC2)c1)N1CCN(c2ccccc2)CC1 631060 ANIYBQKJLOCTTB-UHFFFAOYSA-N 454.574 3.611 0 50 JHAA NC(=O)c1c(NC(=O)[C@H](Cc2ccccc2)N2C(=O)c3ccccc3C2=O)sc2c1CCCC2 956399 RIRMULHCUJVCEY-IBGZPJMESA-N 473.554 3.572 0 50 JHAA COc1cc(/C=C2\SC(=O)N(CC(=O)c3ccccc3)C2=O)cc(I)c1O 1167377 ZGIFPRYWWKQUTH-SXGWCWSVSA-N 495.294 3.925 0 50 JHAA O=C(N[C@H](NC(=S)Nc1nc[nH]n1)C(Cl)(Cl)Cl)C(c1ccccc1)c1ccccc1 1232256 ZDCPCCUGGCMACU-MRXNPFEDSA-N 483.812 3.736 0 50 JHAA COc1cc(/C=C2\NC(=O)NC2=O)cc(I)c1OCc1ccc(Cl)cc1 2946073 VROONRTUOIXIGC-AUWJEWJLSA-N 484.677 3.713 0 50 JHAA CCN(CC)CCCNC(=O)[C@H]1c2cc(OC)c(OC)cc2C(=O)N(C)[C@H]1c1cccs1 4760128 VJLGUUXDMMFQHN-VXKWHMMOSA-N 459.612 3.524 0 50 JHAA CCOCCc1nn2c(=O)cc(COC(=O)c3ccccc3NC(=O)c3ccc(C)cc3)nc2s1 8606931 IQLQDSGFOMIWLP-UHFFFAOYSA-N 492.557 3.648 0 50 JHAA CCOC(=O)c1sc(NC(=S)NC(=O)c2cc(OCC)c(OCC)c(OCC)c2)nc1C 9969938 GRIHJYXEOBHOQH-UHFFFAOYSA-N 481.596 3.951 0 50 JHAA COc1ccc(F)c(C[C@]2(CCC(=O)N3CCC([C@@H](O)c4ccccc4)CC3)CCC(=O)N2)c1 11971805 CVFWMDAUTLWNPU-RRPNLBNLSA-N 468.569 3.778 0 50 JHAA CCn1c(C)nc2cc(NS(=O)(=O)c3ccccc3)cc(C(=O)NCCc3ccccn3)c21 12246670 WWTBDHCHCGZDNB-UHFFFAOYSA-N 463.563 3.533 0 50 JHAA COc1cccc(C[C@]2(CCC(=O)NCC3(c4ccccc4)CCOCC3)CCC(=O)N2)c1 12454944 JNCRQRFNVXXGBW-MHZLTWQESA-N 450.579 3.531 0 50 JHAA Cc1c(C(=O)N2CCC(O)(c3ccc(Cl)cc3)CC2)sc2ncnc(N[C@H]3CCOC3)c12 15068696 CEJHGDASEZBMBY-KRWDZBQOSA-N 472.998 3.978 0 50 JHAA Cc1cc(C)c2c(c1)[C@]1(C(=O)N2)[C@@H]2C(=O)N(c3ccc(F)c(Cl)c3)C(=O)[C@H]2[C@@H]2CCCN21 248329910 DXTOYFRFQKMZLK-GSRZOBFVSA-N 453.901 3.527 0 50 JHAA CC(C)(C)OC(=O)N1CC[C@@H](NC(=O)c2cn(-c3ccc(Br)cc3)cn2)[C@H](F)C1 1875310815 DFINZCBLPNLHGG-HZPDHXFCSA-N 467.339 3.712 0 50 JHAA COc1cc(Cl)ccc1C[C@H](NC(=O)[C@H]1CCn2c(cnc2C2CCCCC2)C1)C(=O)O 2325876158 LTMQBRJNFSRPQW-PXNSSMCTSA-N 459.974 3.967 0 50 JHAA COC(=O)c1ccc(NC(=S)NC(=O)c2cc(I)ccc2Cl)cc1 1000650 ASMSFXFNPYVWGR-UHFFFAOYSA-N 474.707 3.858 0 50 JHAA CCn1cc(NC(=O)c2ccc(OC)c(COc3ccccc3Br)c2)c(C(=O)NC)n1 2800759 GHJHQCZMNDPDNS-UHFFFAOYSA-N 487.354 3.865 0 50 JHAA CCC[C@H](C)NC(=O)CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccc(OC)c(OC)c1 2881439 LNBRRJXRDPJETL-HNNXBMFYSA-N 454.976 3.857 0 50 JHAA Cc1cccc(N(CC(=O)OCC(=O)c2ccccc2)CC(=O)OCC(=O)c2ccccc2)c1 3878258 SPDOBINHNNGCLX-UHFFFAOYSA-N 459.498 3.654 0 50 JHAA CC(C)CC[C@]1(C2CCN(C(=O)/C=C/c3ccccc3Cl)CC2)NC(=O)N(CCN(C)C)C1=O 11783652 PEHCRMPCMBTMOI-ZMXFDXOUSA-N 489.060 3.880 0 50 JHAA O=C(Cc1c(F)ccc(F)c1F)N1CCC2(CC1)C[C@H]2C(=O)N1CCN(c2ccccc2)CC1 11786539 KVWSPHQKZZXKTB-FQEVSTJZSA-N 471.523 3.624 0 50 JHAA Cc1ccccc1[C@@]1(CC(=O)N2CCC[C@H](C(=O)c3cccnc3)C2)CC(=O)N(C2CCCC2)C1=O 11788314 KTKSZDGIHMLNOE-PZGXJGMVSA-N 487.600 3.841 0 50 JHAA COc1cccc(C(=O)NC[C@@H](C)Oc2cccc(CN(C)Cc3cscn3)c2)c1OC 12099474 UEFREUTWQXXMIO-QGZVFWFLSA-N 455.580 3.990 0 50 JHAA COC(=O)c1cc(CNC(=O)CCc2cccc(OC)c2)cc(NC(=O)c2ccccc2OC)c1 12203778 IQXDUNFBVOGXCK-UHFFFAOYSA-N 476.529 3.992 0 50 JHAA CC(=O)N1CCN(c2ccccc2NC(=S)NC(=O)CC23CC4CC(CC(C4)C2)C3)CC1 12379442 CUVGXBXNGXFCIO-UHFFFAOYSA-N 454.640 3.775 0 50 JHAA COc1ccc(NC(=O)COC(=O)[C@H](CSCc2ccccc2)NC(=O)c2ccccc2)cc1 12420962 NDIMZWNPIQVJAA-QHCPKHFHSA-N 478.570 3.909 0 50 JHAA Cc1ccc(NC(=O)[C@H]2CCc3ccccc3N2C(=O)C2CCN(c3ncccn3)CC2)cc1 110137297 AZWCWIGXEFRDKB-XMMPIXPASA-N 455.562 3.988 0 50 JHAA O=C(CN1C(=O)N[C@@H](c2ccc(Cl)cc2)C2=C1COC2=O)Nc1cccc(C(F)(F)F)c1 169757816 WAXBOVRSZHIHNC-SFHVURJKSA-N 465.815 3.875 0 50 JHAA CCOC(=O)c1ccc(NC(=O)c2cccc(N3C(=O)[C@H]4[C@H]5C=C[C@H]([C@H]4C3=O)[C@@H]3C[C@@H]53)c2)cc1 239235285 VSCLKHKOGHPCTC-RCTKEMKKSA-N 456.498 3.673 0 50 JHAA CC(=O)N[C@H]1[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H](COCc2ccccc2)O[C@H]1O 255964880 BMOPHWKYXVHVMF-MYIRVZICSA-N 491.584 3.596 0 50 JHAA C[C@]1(c2ccc3ccccc3c2)NC(=O)N(CC(=O)Nc2cccc(NC(=O)c3ccncc3)c2)C1=O 914734836 BBYHGDXRKLOXKF-MUUNZHRXSA-N 493.523 3.893 0 50 JHAA O=C(c1n[nH]c2c1CCCC2)N1CCCC(=O)N2CCCC[C@H]2CCc2cccc(c2)OCC1 1857706566 LJPAWUZCWXGQTM-NRFANRHFSA-N 464.610 3.917 0 50 JHAA Cc1ccccc1CN1CCCN(C(=O)[C@H]2C[C@H](n3cc(-c4ccc(C(=O)O)cc4)nn3)C2)CC1 1875355151 BHQBIKYMKQRDAY-RQNOJGIXSA-N 473.577 3.637 0 50 JHAA O=C1C(=CN[C@H]2CCS(=O)(=O)C2)c2ccccc2C(=O)N1c1cc(C(F)(F)F)ccc1Cl 2082929081 OKMGBHOGLSELNQ-ZDUSSCGKSA-N 484.883 3.663 0 50 JHAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccs3)c(=O)n2[C@@H]1c1ccc(OC(C)C)cc1 680757 XNSYATFNZZNOOS-CNSVBDKNSA-N 468.600 3.647 0 50 JHAA COc1ccc(C)cc1S(=O)(=O)N(CC(=O)Nc1ccc2c(c1)OCCO2)c1ccccc1 1050941 XBVGLJBWRREXJK-UHFFFAOYSA-N 468.531 3.609 0 50 JHAA COc1ccc(-n2c3c(cc(C(=O)NCC(=O)c4ccccc4)c2=O)C(=O)CC(C)(C)C3)cc1 1108942 SVEPLPUFNPIJPU-UHFFFAOYSA-N 458.514 3.614 0 50 JHAA COc1cc(=O)n2c(c1C(=O)N(C)Cc1ccsc1)CCN(C(=O)c1ccccc1SC)CC2 14882771 HVXFXNKNFIOQQP-UHFFFAOYSA-N 497.642 3.611 0 50 JHAA Cc1cc(C)cc(C(=O)N2CCC([C@]3(Cc4ccc(F)cc4)NC(=O)N([C@@H]4CCOC4)C3=O)CC2)c1 14992566 KKEMUSQRXVJNMU-YWEHKCAJSA-N 493.579 3.617 0 50 JHAA CCOc1ccccc1CNC(=O)C1CCN(C(=O)c2ncn3c2CO[C@H](c2ccccc2)C3)CC1 169758692 KGBYKKODXKSECA-VWLOTQADSA-N 488.588 3.722 0 50 JHAA CC(C)(C)OC(=O)N1CC(N(CC(=O)O)C(=O)OCC2c3ccccc3-c3ccccc32)C1 218889198 IJXRRVYEYNQMPR-UHFFFAOYSA-N 452.507 3.941 0 50 JHAA Cc1cc(C)c2c(c1)[C@]1(C(=O)N2)[C@@H]2C(=O)N(c3ccc(F)c(Cl)c3)C(=O)[C@H]2[C@H]2CCCN21 248329912 DXTOYFRFQKMZLK-XMODTWTHSA-N 453.901 3.527 0 50 JHAA COc1ccc2nc3c(cc2c1)CC1(C(=O)N(C)C(=O)N(C)C1=O)[C@@H]1N3[C@H]2CC(C)(C)C[C@@]1(C)C2 248341210 VWPPQABJUJNTQG-JHACJNOPSA-N 476.577 3.610 0 50 JHAA biogenic COC(=O)C[C@@H](c1ccccc1OCCc1ccc2c(c1)CCO2)c1c(O)cc(C)oc1=O 253406062 IRXLGBSLHSBIRE-FQEVSTJZSA-N 450.487 3.905 0 50 JHAA biogenic O=C1C[C@@H](C(=O)N2CCCC[C@H]2c2cccnc2)CN1c1n[nH]c2cc(Br)ccc12 263586781 XVHGAGCJMSGION-BEFAXECRSA-N 468.355 3.827 0 50 JHAA biogenic O=C1CN(C(=O)Nc2cnc(-c3ccc(Br)s3)nc2)[C@H](c2ccccc2)CN1 1476788398 OFHAXGRNOXTBTA-AWEZNQCLSA-N 458.341 3.673 0 50 JHAA CCOc1ccc(C2C(C(=O)OC)=CN(Cc3ccc(OC)c(OC)c3)C=C2C(=O)OC)cc1 1457597 HXECQUBLQKTGRI-UHFFFAOYSA-N 467.518 3.816 0 50 JHAA CCOc1ccc(N(CC(=O)N[C@@H](C)CC)S(=O)(=O)c2ccc(Br)cc2)cc1 2829882 XZXYNHFMRCYUJT-HNNXBMFYSA-N 469.401 3.958 0 50 JHAA CCn1c(CCNC(=O)c2ccc(OC)cc2)nnc1SCC(=O)Nc1ccc(Cl)cc1C 2867002 IMGVAJVJHJWZKC-UHFFFAOYSA-N 488.013 3.972 0 50 JHAA CCOc1cc(C(=S)N2CCOCC2)cc(Cl)c1OS(=O)(=O)c1ccc(OC)cc1 2938542 BCWFPFGZVZFHPN-UHFFFAOYSA-N 471.984 3.523 0 50 JHAA CCN1c2ccccc2-c2nc(SCC(=O)Nc3cc(F)ccc3F)ncc2S1(=O)=O 8673264 LGBNLZHGIRCPSS-UHFFFAOYSA-N 462.503 3.681 0 50 JHAA CCOc1ccc(NC(=O)CSc2nnc(CCC(=O)Nc3ccc(F)cc3)n2C)cc1 9304313 PFIABAAKNSDONP-UHFFFAOYSA-N 457.531 3.655 0 50 JHAA C/C=C(\C)C(=O)N1CCc2c(sc(S(=O)(=O)NCc3ccccc3Cl)c2C(=O)OC)C1 12099546 KQNFXVPVVHWFKW-YIXHJXPBSA-N 483.011 3.518 0 50 JHAA COc1cccc(C[C@@H](C2CCN(C(=O)[C@H]3CCCCN3C)CC2)N(C)C(=O)c2ccco2)c1 15002883 ZNKMHQPCPJEGBC-RPWUZVMVSA-N 467.610 3.694 0 50 JHAA O=C(Nc1nnc(SCC(=O)N2CCN(Cc3ccccc3)CC2)s1)c1ccccc1Cl 19890594 XBCJFZSZYZEUDC-UHFFFAOYSA-N 488.038 3.880 0 50 JHAA CN1CCN(C(=O)c2cc3nc(-c4ccc(Br)cc4)cc(C(F)(F)F)n3n2)CC1 55195840 IMWRACCRLSDKQF-UHFFFAOYSA-N 468.277 3.565 0 50 JHAA CC(C)(C)OC(=O)N1CCN(c2cccc(Br)c2C(F)(F)F)C[C@H]1C(=O)O 169725655 FGZHHOUXDQHONF-LBPRGKRZSA-N 453.255 3.978 0 50 JHAA COC(=O)c1c(OCc2cccs2)cc(=O)n2c1CCN(Cc1cc3ccccc3nc1O)CC2 299772536 AVFUDRWSSLHWMJ-UHFFFAOYSA-N 491.569 3.588 0 50 JHAA CC[C@H](NC(=O)c1cn(CCOC)cc(C(=O)NCc2ccccc2F)c1=O)c1cccs1 299782738 HVFSCQHFXUQILT-FQEVSTJZSA-N 471.554 3.506 0 50 JHAA COc1ccc([C@@H](CC(=O)NCCc2nc(-c3ccco3)no2)c2cc3c(cc2O)OCO3)cc1 824655200 XLUNHTIOHWGVCU-QGZVFWFLSA-N 477.473 3.653 0 50 JHAA biogenic COc1ccc(-c2cc(C(=O)Nc3ccc(S(N)(=O)=O)cc3)c3ccccc3n2)cc1OC 997463 NATCYCOOMYMWQV-UHFFFAOYSA-N 463.515 3.819 0 50 JHAA NS(=O)(=O)c1ccc(NC(=O)c2cccc(COc3ccc(Br)cc3)c2)cc1 1002031 FNCRRPCVOQACLE-UHFFFAOYSA-N 461.337 3.928 0 50 JHAA O=S(=O)(NNC(=S)Nc1ccccc1C(F)(F)F)c1ccc(Br)cc1 1117430 NRJCMZJMQBSMMJ-UHFFFAOYSA-N 454.293 3.648 0 50 JHAA CCOC(=O)[C@H](C)Oc1ccccc1[C@H]1NC(=O)NC(C)=C1C(=O)Nc1ccc(C)c(C)c1 1123492 WSTFXSAIFZIREN-HTAPYJJXSA-N 451.523 3.900 0 50 JHAA COC(=O)C1=C(C)N=c2s/c(=C\c3c[nH]c4ccccc34)c(=O)n2[C@@H]1c1ccccc1OC(C)C 1151489 GTIDTCDQCDVLLC-RWTNITNYSA-N 487.581 3.677 0 50 JHAA Cc1cc(Br)cc(C)c1OCC(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 2861206 QVDYYNOXUSUJEM-UHFFFAOYSA-N 467.385 3.868 0 50 JHAA COC(=O)c1ccccc1NC(=O)CSc1nc2ccccc2c(=O)n1-c1ccccc1OC 8877583 XUBGABKTHMDEQD-UHFFFAOYSA-N 475.526 3.912 0 50 JHAA COc1ccc(-c2n[nH]cc2CN2C[C@H](Sc3ccccn3)C[C@H]2C(=O)NC(C)C)cc1 11784928 XGFNJDAYXDISNY-RTWAWAEBSA-N 451.596 3.740 0 50 JHAA Cc1oc(-c2cccc(NC(=O)[C@@H]3CCCN(C)C3)c2)nc1CNC(=O)c1cc(C(C)C)on1 11872393 CNJXOPCYOPCQJT-GOSISDBHSA-N 465.554 3.972 0 50 JHAA Cc1ncc2c(c1CNS(=O)(=O)c1ccsc1)CCN(C(=O)/C=C/c1ccc(F)c(F)c1)C2 11963377 KBLWJRHCFPQJKE-HWKANZROSA-N 489.569 3.806 0 50 JHAA O=C(C(c1ccccc1)c1ccccc1)N1CCN(C[C@@H](O)COc2cccc3ncccc23)CC1 13652236 KLWUUPVJTLHYIM-RUZDIDTESA-N 481.596 3.951 0 50 JHAA investigational CN(Cc1cscn1)C(=O)c1nn(Cc2ccccc2)c2c1CN(Cc1cccc(O)c1)CC2 14540820 GHIHTUGUTVQEHZ-UHFFFAOYSA-N 473.602 3.924 0 50 JHAA COCc1ccc(C(=O)Nc2ccc(-c3nc(CNC(=O)[C@@H]4CCCO4)c(C)o3)cc2)s1 14880953 SLCGSWKWIZTQHO-IBGZPJMESA-N 455.536 3.905 0 50 JHAA Cn1cc(Cn2cnc3sc4c(c3c2=O)CC[C@H](NCc2ccccc2OC(F)(F)F)C4)cn1 14989390 POIFELBVNBTTEC-INIZCTEOSA-N 489.523 3.786 0 50 JHAA CCOC(=O)N1CCN(C(=O)c2ccc(N3CCC(N4CCC[C@H]4c4nccs4)CC3)cc2)CC1 15000240 AJARUBFNURIKSH-QHCPKHFHSA-N 497.665 3.863 0 50 JHAA Cc1ccc2oc(C(=O)Nc3sc4c(c3C(=O)N[C@H]3CCS(=O)(=O)C3)CCC4)c(C)c2c1 16293649 VMFAHWWBBIYJBW-AWEZNQCLSA-N 472.588 3.769 0 50 JHAA Cc1cc(-c2nc(CN3CCNCC3)no2)cc2c1C(=O)N(Cc1ccc(OC(F)(F)F)cc1)C2 43201296 IPCYZQQFECEHLI-UHFFFAOYSA-N 487.482 3.505 0 50 JHAA in-vitro CS(=O)(=O)Nc1cccc(C2=NN(S(=O)(=O)c3cccc(F)c3)[C@@H](c3cccs3)C2)c1 170618255 CUECZYZEGVGNIO-LJQANCHMSA-N 479.580 3.799 0 50 JHAA COc1ccc2cc(-c3oc4cc(C)oc(=O)c4c3CC(=O)NC[C@H]3CCS(=O)(=O)C3)ccc2c1 1848442703 GILFYVYLMYGOQT-MRXNPFEDSA-N 495.553 3.617 0 50 JHAA Cc1cc(=O)n(CC(=O)NC(C)C)c(C)c1C(=O)NCc1cccc(COCc2ccccc2)c1 1875309431 RIJBENQKNVRLOZ-UHFFFAOYSA-N 475.589 3.637 0 50 JHAA O=C(Nc1ccc(NC(=O)N2CCN(Cc3nc[nH]n3)CC2)c(C(F)(F)F)c1)c1ccc(F)cc1 1875323361 FZQJMYJFBZOQTJ-UHFFFAOYSA-N 491.449 3.565 0 50 JHAA O=C(N[C@@H](CNC(=O)[C@@H]1CCCc2ccnn21)c1ccc2ccccc2c1)c1cncc(F)c1 1875360803 LQZHTQGDDFIEBL-ZEQRLZLVSA-N 457.509 3.735 0 50 JHAA COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3ccc(Br)cc3)C2)cc1C 1077655 YZVOJBQBSGOLAA-HNNXBMFYSA-N 467.385 3.806 0 50 JHAA COc1ccc(OC)c(NC(=O)c2ccc(N(C)S(=O)(=O)c3ccc(OC)c(OC)c3)cc2)c1 1110813 AOHJVNPNNNBSJO-UHFFFAOYSA-N 486.546 3.798 0 50 JHAA C[C@@H](CNC(=O)c1ccc(Br)s1)NC(=O)c1ccc(Br)s1 2772706 UDJKDUVPVVIDLF-ZETCQYMHSA-N 452.193 3.883 0 50 JHAA Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc3c(c2)OCCO3)c2ccccc2F)cc1 2814435 WXLMNDRNQFYHEP-UHFFFAOYSA-N 456.495 3.739 0 50 JHAA CC[C@H](NC(=O)C[C@]1(c2ccccc2C)CC(=O)N(CCCOC)C1=O)c1nc2cc(C)ccc2[nH]1 11789544 JJHIFVUJOHJVNI-RBTNQOKQSA-N 490.604 3.871 0 50 JHAA Cc1cc(C)c(C(=O)N2CCC([C@]3(CCC(C)C)NC(=O)N(Cc4ccccn4)C3=O)CC2)[nH]1 11912919 NMKFFQOHDZUTTC-SANMLTNESA-N 465.598 3.806 0 50 JHAA CC1(C)C[C@H](C(=O)NCc2nnc(SCc3ccncc3)n2-c2ccc(F)cc2)CCO1 12152431 XHMUPGABIBCXDH-QGZVFWFLSA-N 455.559 3.915 0 50 JHAA COc1ccc(-n2c(CCNS(=O)(=O)c3cccc(C(F)(F)F)c3)nnc2SC)cc1 12152918 IUIZFQQSPJVDIF-UHFFFAOYSA-N 472.514 3.538 0 50 JHAA Cc1ccccc1[C@@]1(CC(=O)N2CCC(C(=O)N3CCCCC3)CC2)CC(=O)N(C2CCCC2)C1=O 12165326 GWSHFFPBUVEGLT-GDLZYMKVSA-N 493.648 3.576 0 50 JHAA CC[C@]1(C2CCN(Cc3ccc(F)c(OC)c3)CC2)NC(=O)N(C[C@@H]2COc3ccccc3O2)C1=O 12191187 UTMKMXBDLQIHPB-NFQMXDRXSA-N 497.567 3.587 0 50 JHAA O=C(CCC1CCCCC1)N1CCC([C@]2(c3ccccn3)NC(=O)N(C[C@H]3CCCO3)C2=O)CC1 12247894 QLYPDVSYVWJSGF-AJTFRIOCSA-N 482.625 3.607 0 50 JHAA CC(C)/C=C/C(=O)N1CCC([C@@]2(c3ccccn3)NC(=O)N(CCc3cccs3)C2=O)CC1 12510722 JKKSRRLOBNVBQN-DRUWVYPFSA-N 466.607 3.584 0 50 JHAA NC(=O)CCC(=O)N1CCC(n2c(-c3ccc4c(c3)OCO4)nc3cc(C(F)(F)F)ccc32)CC1 14986273 LOXXCYBHXLPHOA-UHFFFAOYSA-N 488.466 3.880 0 50 JHAA O=C(NCc1nnc2n1CCN(C(=O)[C@H](c1ccccc1)C1CCCC1)CC2)c1ccccc1 15002812 VZESOZUZCROHSU-RUZDIDTESA-N 457.578 3.567 0 50 JHAA COc1ccc(C)cc1N(CC(=O)N1CCc2ccccc2C1)S(=O)(=O)c1ccccc1 15822933 YIEGAWMACSWBCW-UHFFFAOYSA-N 450.560 3.784 0 50 JHAA COc1ccccc1CNC(=O)c1c(OC)cc(=O)n2c1CCN(Cc1ccccc1Cl)CC2 20996167 GYQVMIWWIRILLW-UHFFFAOYSA-N 481.980 3.507 0 50 JHAA CN1CCC(Oc2ccc(NC(=O)[C@@H]3CCCN3S(=O)(=O)c3ccc(Cl)cc3)cc2)CC1 67621461 PUVOETDPCXFCAK-QFIPXVFZSA-N 478.014 3.605 0 50 JHAA O=C1[C@@H]2[C@@H]3CCCN3[C@@]3(C(=O)Nc4c(Cl)cccc43)[C@H]2C(=O)N1c1ccc(Br)cc1 227025183 WHNFAJLKJUWXOF-QNFHRHJVSA-N 486.753 3.534 0 50 JHAA COc1cc(Nc2cnn(C34C[C@@H]5CC(C[C@H](C5)C3)[C@H]4C(=O)O)c(=O)c2Cl)cc(OC)c1OC 245310099 HPQPLDZGEOZWRJ-OXSMLVIOSA-N 489.956 3.902 0 50 JHAA COC(=O)[C@]1(Cc2ccccc2)N[C@H](c2ccc(Cl)cc2)[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@H]21 247809250 BPYZIYVNRNZOGH-GFXAMXPBSA-N 488.971 3.940 0 50 JHAA COCCN(C[C@@H]1CCCN2CCCC[C@H]12)C(=O)CCCCCn1cnc2ccccc2c1=O 263585476 JCBSQTMQCRMDAU-WIOPSUGQSA-N 468.642 3.696 0 50 JHAA biogenic O=C(O)CC[C@H]1CN(Cc2ccccn2)CC[C@H]1N1CCN(c2cccc(C(F)(F)F)c2)CC1 299758558 MTQQAUQIEBGJQW-WMZHIEFXSA-N 476.543 3.978 0 50 JHAA COc1ccc(OC)c(N(CC(=O)Nc2ccccc2F)S(=O)(=O)c2ccc(C)cc2)c1 879066 QMTIDMAQLHFBRO-UHFFFAOYSA-N 458.511 3.985 0 50 JHAA COc1ccc(N(CC(=O)Nc2ccc(C(N)=O)cc2)S(=O)(=O)c2ccc(C)cc2)cc1Cl 1173944 LNSDFXAZOKWUCA-UHFFFAOYSA-N 487.965 3.590 0 50 JHAA Nc1nnc(SCC(=O)Nc2nnc(SCc3cccc(Br)c3)s2)s1 2856165 CMXGSWOOWHXCKU-UHFFFAOYSA-N 475.444 3.757 0 50 JHAA C[C@H](NC(=O)c1ccccc1F)c1nnc(SCC(=O)Nc2nc3ccccc3s2)n1C 2879942 AEMSFMHBJUCDGP-LBPRGKRZSA-N 470.555 3.786 0 50 JHAA CC[C@]1(C(=O)c2ccccc2)[C@@H]2c3cc(Br)ccc3OC(=O)[C@@]21C(=O)N1CCOCC1 8666941 TWWVNHQBPPSVEJ-IEXUWNMDSA-N 484.346 3.590 0 50 JHAA COc1ccc(NC(=O)c2sc3nc(N4CCOCC4)c4c(c3c2N)CC(C)(C)OC4)cc1 8837712 NYPDKNRODXQFFE-UHFFFAOYSA-N 468.579 3.827 0 50 JHAA Cc1c(CN2C(=O)c3cccc(N4CCC[C@@H](C(=O)N[C@@H](C)c5cccs5)C4)c3C2=O)cnn1C 11785679 GRBUVKJMDBUDQS-FUHWJXTLSA-N 491.617 3.680 0 50 JHAA COc1ccc(C[C@@]2(CCC(=O)N3CCN(c4cccc(C)c4C)CC3)CCC(=O)N2)cc1OC 11882259 SPCHWVMYKYSAMO-NDEPHWFRSA-N 479.621 3.641 0 50 JHAA COCCCN1C(=O)C[C@@](CC(=O)NC[C@]2(c3ccccc3)CC2(C)C)(c2ccccc2)C1=O 12161884 KUUZJPQRIOYMGN-NSOVKSMOSA-N 462.590 3.594 0 50 JHAA COc1cc(C)c(CN2CCc3nnc([C@H](C)NC(=O)CCc4ccccc4)n3CC2)cc1C 14993811 NVAWACSKFIXXLM-NRFANRHFSA-N 461.610 3.772 0 50 JHAA COCC(=O)N(CCc1ccc(F)cc1)Cc1cc2cccc(C)c2nc1N1CCC[C@@H](O)C1 14996245 MXSFNDGKNHALQL-XMMPIXPASA-N 465.569 3.861 0 50 JHAA COc1ccc(CCNC(=O)CC2(CC3=NS(=O)(=O)c4ccccc4N3)CCCC2)cc1OC 15941304 PHONKOGCQYGWNC-UHFFFAOYSA-N 485.606 3.916 0 50 JHAA CCCCNC(=O)c1ccccc1NS(=O)(=O)c1ccc(OC)c(I)c1 16424837 RJGPUKIJQOOPAT-UHFFFAOYSA-N 488.347 3.631 0 50 JHAA CCOc1cc(CN(C)Cc2nnc(SCc3ccccn3)n2C[C@@H]2CCCO2)ccc1O 55182544 UBYDILLAHRRMHZ-FQEVSTJZSA-N 469.611 3.881 0 50 JHAA O=C(COc1cccc([C@H]2CC(c3ccccc3)=NN2C(=O)c2ccccc2)c1)N1CCOCC1 241657676 PYHOQNMEDIJHCF-AREMUKBSSA-N 469.541 3.916 0 50 JHAA O=C(NC[C@H]1CCC2(CCN(C(=O)c3cn4cc(Cl)ccc4n3)CC2)O1)c1ccccc1F 299761021 QPBQZYFUJXKHJC-QGZVFWFLSA-N 470.932 3.711 0 50 JHAA CCOC(=O)Nc1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)cc1 916069321 CBXSSEAOLZBYLV-UHFFFAOYSA-N 465.959 3.948 0 50 JHAA Cc1cc(=O)c2oc(-c3ccccc3)c(CC(=O)NC[C@@H](c3ccco3)N3CCOCC3)c2o1 1848442585 BJGVCLYBOKDLCP-FQEVSTJZSA-N 462.502 3.687 0 50 JHAA O=C1CCc2cc(OC[C@@H](O)CNC(=O)N[C@H](c3ccc(F)c(Cl)c3)C(F)(F)F)ccc2N1 1875326379 INQLZWIVKPBTCL-ORAYPTAESA-N 489.853 3.706 0 50 JHAA CC(C)(C)OC(=O)N[C@@H]1CCc2ncc(NC(=O)N[C@@H](CO)c3ccc(Cl)cc3)cc2C1 1875327177 SWLWGHGPVXIOCV-XLIONFOSSA-N 460.962 3.972 0 50 JHAA O=C(Nc1cccc(C(=O)Nc2ccc(Cl)cn2)c1)N[C@H](Cc1nn[nH]n1)c1ccc(F)cc1F 1875351118 LKTOQSFQKQKDLK-GOSISDBHSA-N 498.881 3.884 0 50 JHAA Cc1cc(Cn2nnc(C(=O)N(Cc3cccs3)c3ccc4c(c3)OCCO4)c2C)on1 2325841457 VWCXIRQWHSPKGC-UHFFFAOYSA-N 451.508 3.611 0 50 JHAA CC(=O)Nc1ccc(S(=O)(=O)N(CCO)C(=O)[C@H](c2ccccc2)c2ccc(Cl)cc2)cc1 2325841979 LEFMFMRSRWKDAN-HSZRJFAPSA-N 486.977 3.640 0 50 JHAA COC(=O)c1ccc([C@H]2C(C(=O)OCc3ccccc3)=C(C)N=C3SCCC(=O)N32)cc1 1129896 YPYRAALZJQJNFY-NRFANRHFSA-N 450.516 3.867 0 50 JHAA O=C(Cc1ccc(Cl)cc1)NC(=S)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 2316299 GIYNEXDLQBBVRD-UHFFFAOYSA-N 466.997 3.653 0 50 JHAA COc1ccccc1NC(=O)CSc1nc2ccccc2c(=O)n1CCn1cc(Cl)cn1 2740470 MITCQJZJSDNXKV-UHFFFAOYSA-N 469.954 3.686 0 50 JHAA CCn1c(COc2ccccc2C)nnc1SCC(=O)N1CCN(c2ccccc2)CC1 8654407 VEHYNZOQLQHEIR-UHFFFAOYSA-N 451.596 3.626 0 50 JHAA Cc1ccccc1[C@@]1(CC(=O)N(C)Cc2cnc3ccccn23)CC(=O)N(Cc2ccccc2)C1=O 11784826 KDAWPKSFIZAPDA-GDLZYMKVSA-N 480.568 3.888 0 50 JHAA COc1ccc(F)c(C[C@]2(CCC(=O)N(C)Cc3nc4c(s3)CCCC4)CCC(=O)N2)c1 11880420 ZSOWYDHEYHQULI-XMMPIXPASA-N 459.587 3.800 0 50 JHAA COCC(=O)Nc1cc(C(=O)N(C)C[C@@H]2Cc3ccccc3O2)c2c(c1)nc(C1CCC1)n2C 11911757 YJYPUUZXYGRXPR-IBGZPJMESA-N 462.550 3.501 0 50 JHAA COc1cc(C(=O)NC[C@H](C)Oc2cccc(CN(C)Cc3cscn3)c2)cc(OC)c1OC 12038269 HVBYZHGHVBXONW-KRWDZBQOSA-N 485.606 3.998 0 50 JHAA COc1ccc(NC(=O)c2cc(NC(=O)[C@@H]3CCCC[C@H]3C(=O)O)ccc2N2CCOCC2)cc1 15919243 AFVCZROIJVFCGB-NHCUHLMSSA-N 481.549 3.614 0 50 JHAA COC(=O)c1c(OCCCc2cccnc2)cc(=O)n2c1CCN(Cc1ccc(Cl)cc1)CC2 19638725 COERMEMZCMTHSL-UHFFFAOYSA-N 481.980 3.753 0 50 JHAA COC(=O)[C@@H]1C[C@H](NC(=O)c2cc(C3CC3)nc3ccccc23)CN1Cc1cccc(OC)c1 64031750 KIBGTGQKVUFXLH-DFBJGRDBSA-N 459.546 3.667 0 50 JHAA CCOc1ccc(N2C(=O)C[C@@H](N(Cc3ccc4c(c3)OCO4)C(=O)c3ccccc3)C2=O)cc1 100649358 FWUYIWQUKSGBQE-JOCHJYFZSA-N 472.497 3.789 0 50 JHAA 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CC[C@H]1CN(C(=O)N2CCC(C(=O)NCCc3cc(OC)ccc3OC)CC2)c2ccccc2O1 8588532 KSHCGJJFSREVSM-NRFANRHFSA-N 481.593 3.872 0 50 JHAA CCC[C@]1(C2CCN(C(=O)/C=C/c3ccccc3F)CC2)NC(=O)N(CC[C@H]2CCCN2C)C1=O 11782711 KIHGJCMJORNRQZ-WUWLFWERSA-N 484.616 3.653 0 50 JHAA COc1ccc(CN(C[C@@H]2CCCO2)C(=O)c2ccc(NC(C)=O)cc2)cc1OCC1(C)COC1 12035016 NLLVCWJMOLEIPC-QHCPKHFHSA-N 482.577 3.890 0 50 JHAA CCOC(=O)C[C@@H]1COCCN1C(=O)c1ccc(-n2cc(NC(=O)c3ccc(C)cc3C)cn2)cc1 12037797 CXTCYPQEKHVOLN-HSZRJFAPSA-N 490.560 3.536 0 50 JHAA CC(=O)N[C@@H]1c2ccccc2C2(CCN(C(=O)[C@H]3C[C@@H]4C=C[C@H]3C4)CC2)[C@H]1OCc1ccncc1 12148937 ZNUMUMZHORCWFO-XTWAOLOISA-N 471.601 3.930 0 50 JHAA COCCCN1C(=O)C[C@](CC(=O)NC[C@]2(c3ccccc3)CC2(C)C)(c2ccccc2)C1=O 12161889 KUUZJPQRIOYMGN-IZLXSDGUSA-N 462.590 3.594 0 50 JHAA CC[C@@]1(C2CCN(Cc3ccc(F)c(OC)c3)CC2)NC(=O)N(C[C@@H]2COc3ccccc3O2)C1=O 12191186 UTMKMXBDLQIHPB-HRFSGMKKSA-N 497.567 3.587 0 50 JHAA CN(Cc1cscn1)C(=O)c1nn(Cc2ccccc2)c2c1CN(Cc1cccnc1)CC2 14533711 ALGIHFKCCFTLPF-UHFFFAOYSA-N 458.591 3.613 0 50 JHAA O=C(NCc1nccs1)c1nn(Cc2ccccc2)c2c1CN(Cc1cccc3nccnc13)CC2 14539997 IQFPRZDGXARGAM-UHFFFAOYSA-N 495.612 3.819 0 50 JHAA COCCn1cnc2cc(C(=O)N[C@@H](C)Cc3ccsc3)cc(NC(=O)c3cccnc3)c21 14884248 RIGPKGWVKRLDBG-INIZCTEOSA-N 463.563 3.753 0 50 JHAA C[C@@H](NC(=O)c1ccc(CN2CCN(C/C=C/c3ccccc3)CC2)[nH]c1=O)c1cccs1 20783409 CXCBTGBUHZODFU-MVHVFESUSA-N 462.619 3.758 0 50 JHAA O=C(Nc1ccc(N2C(=O)[C@H]3CC=CC[C@H]3C2=O)cc1)c1ccc(N2C(=O)[C@H]3CC=CC[C@@H]3C2=O)cc1 245377239 JLQPTLUYJJYSHO-NEWJYFPISA-N 495.535 3.850 0 50 JHAA CN1CCC(C(=O)N2CCc3ccccc3[C@@H]2CNC(=O)Cc2cccc3ccccc23)CC1 1776003151 CEJFFSJPHGYCBC-MHZLTWQESA-N 455.602 3.966 0 50 JHAA Cc1cc(C(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)cc(C)c1OCC(=O)N1CCCCC1 1875313719 YBCCXKWRSUYPQX-UHFFFAOYSA-N 499.633 3.732 0 50 JHAA CC[C@H]1Oc2cc([C@@H](C)NCC(=O)Nc3ccc4nc(C(F)(F)F)[nH]c4c3)ccc2NC1=O 2325851188 RHZXPGIPVJYYJZ-PIGZYNQJSA-N 461.444 3.981 0 50 JHAA CN(CCC(=O)Nc1ccc(CNC(=O)N[C@@H]2CCN(c3ccccn3)C2)cc1)Cc1ccccc1 2325874463 NKFLPPHLQUSKTR-RUZDIDTESA-N 486.620 3.620 0 50 JHAA COc1cccc(NC2=C(Cl)C(=O)N(c3ccc(I)cc3)C2=O)c1 719414 HFWGXUPJBLKKTL-UHFFFAOYSA-N 454.651 3.736 0 50 JHAA COc1ccc(-c2cc(C(F)(F)F)nc(SCC(=O)NC[C@H]3CCCO3)n2)cc1OC 919870 QDTSADZSTNTATQ-CYBMUJFWSA-N 457.474 3.567 0 50 JHAA CN(CCc1ccccn1)C(=O)c1cc2nc(-c3ccc4c(c3)OCO4)cc(C(F)(F)F)n2n1 1067670 QMNYZGPFHLEUEO-UHFFFAOYSA-N 469.423 3.854 0 50 JHAA CCOC(=O)N1CCN(C(=S)NC(=O)c2c(-c3c(Cl)cccc3Cl)noc2C)CC1 2308031 TUSZMJSICQDZJB-UHFFFAOYSA-N 471.366 3.746 0 50 JHAA COc1ccc(S(=O)(=O)N(CC(=O)NCCc2ccccc2)c2ccc(Cl)cc2)cc1 2987896 XRUAFYIBFGMDEN-UHFFFAOYSA-N 458.967 3.903 0 50 JHAA Cc1ccc(C)c(N2CCN(C(=O)c3ccc(Nc4nc5ccccc5n5nnnc45)cc3)CC2)c1 8594229 YZKDVYCFMYUQJS-UHFFFAOYSA-N 478.560 3.995 0 50 JHAA COc1cc2ccccc2cc1C(=O)NC(=S)Nc1ccc(N2CCN(C(C)=O)CC2)cc1 9372397 OUVGQSOVXNTPDZ-UHFFFAOYSA-N 462.575 3.644 0 50 JHAA COCC(=O)Nc1cc(C(=O)N[C@@H](C)Cc2ccsc2)c2c(c1)nc(-c1ccncc1)n2C 11782341 PXTQNTUDRJLTIX-HNNXBMFYSA-N 463.563 3.643 0 50 JHAA CCn1c(-c2ccccc2F)nc2cc(C(=O)N(C)CCc3cnn(C)c3)cc(NC(C)=O)c21 12243949 MYFLHTHITMBPML-UHFFFAOYSA-N 462.529 3.869 0 50 JHAA O=C(CN1C[C@@H](c2ccccc2)CC1=O)NCCN1Cc2ccccc2O[C@H](c2ccccc2F)C1 14967993 HNFCHLYAPHJZKG-HOFKKMOUSA-N 487.575 3.894 0 50 JHAA CCOc1ccc2nc(N3CCC[C@H]3C(=O)N3CCC(OCc4cccnc4)CC3)nc(C)c2c1 14996047 UDBGAKKXWZRNHR-VWLOTQADSA-N 475.593 3.909 0 50 JHAA COc1ccc(C(=O)CSc2nc3ccc(I)cc3c(=O)[nH]2)cc1OC 16399937 LJDPXUSYROAZEV-UHFFFAOYSA-N 482.299 3.520 0 50 JHAA COc1ccc(CCN(Cc2cnn(C)c2)S(=O)(=O)c2ccc(Br)cc2)cc1OC 20602491 JHASABDGMZINLC-UHFFFAOYSA-N 494.411 3.633 0 50 JHAA Cc1ccc(C)c([Sn](c2ccccc2)(c2ccccc2)c2ccccc2)c1 169816285 NLMVQRWOFPPZQE-UHFFFAOYSA-N 455.189 3.681 0 50 JHAA COc1cc(OC)cc([C@@H]2CC(c3ccccc3NS(C)(=O)=O)=NN2C(=O)c2ccco2)c1 225517469 YZFMMXGDUHGESV-NRFANRHFSA-N 469.519 3.660 0 50 JHAA Cc1ccc(C)c(C(=O)COC(=O)[C@H](Cc2ccccc2)N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@H]45)[C@H]3C2=O)c1 239321984 IZPBNGAWAXXAGX-GPUHVLTRSA-N 483.564 3.694 0 50 JHAA CCN(CC)CCn1c(NC(=O)[C@H](CC(C)C)N2C(=O)[C@@H]3CC=CC[C@H]3C2=O)nc2ccccc21 240471673 GDRSPEDAPNAROY-VIZSFHNOSA-N 479.625 3.683 0 50 JHAA CSCC[C@H](NC(=O)c1ccc2ccccc2n1)C(=O)NC[C@@](O)(c1ccccc1)C(F)(F)F 728970011 QHSMLDIVOMKFOU-NZQKXSOJSA-N 491.535 3.653 0 50 JHAA O=C(NC[C@H]1CCCN(C(=O)NCc2ccc(OCC(F)(F)F)nc2)C1)Nc1cccc(F)c1 1875342189 BWIXQKODKDCQQV-MRXNPFEDSA-N 483.466 3.905 0 50 JHAA C[C@H](NC(=O)Cc1noc(Cn2cnc3sccc3c2=O)n1)c1ccc(Cl)cc1Cl 2325826269 WCYYMECJSLESIJ-JTQLQIEISA-N 464.334 3.616 0 50 JHAA COc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)N[C@@H](CO)c1ccc(F)cc1F)C(=O)OC2 2325875957 GXKBHPBNIASDEI-RMAIQJAZSA-N 475.488 3.777 0 50 JHAA CC(C)C[C@@H](C(=O)OCC(=O)c1ccc(Br)cc1)N1C(=O)c2ccccc2C1=O 2994982 BJGWTURFYXMHRA-SFHVURJKSA-N 458.308 3.886 0 50 JHAA O=C(CSc1nnnn1-c1ccc(OC(F)(F)F)cc1)Nc1sc2c(c1C(=O)O)CCCC2 3629001 BJTFUJSTHDFOEU-UHFFFAOYSA-N 499.496 3.930 0 50 JHAA COc1cccc(CNCc2ccc(OC)c(OC[C@@H](O)CN(C)Cc3ccccc3)c2)c1 11998969 RBYHWXBYVIFLKT-DEOSSOPVSA-N 450.579 3.865 0 50 JHAA COC(=O)c1c(S(=O)(=O)Nc2ccccc2)sc2c1CCN(C(=O)c1cccc(C)c1)C2 12246691 WSVBHIBCCGLCDF-UHFFFAOYSA-N 470.572 3.842 0 50 JHAA O=C(N[C@H]1C[C@@H](C(=O)O)N(C(=O)c2ccccc2)C1)OCC1c2ccccc2-c2ccccc21 14632624 YTWZZGPYBGALGM-UUOWRZLLSA-N 456.498 3.893 0 50 JHAA in-vitro CCN1CCC[C@H]1CNC(=O)[C@@H]1C[C@H](CN2CCCC2)CN(Cc2ccc3ccccc3c2)C1 14743558 CPWGPNVWRDKVNT-RTVRTQBESA-N 462.682 3.974 0 50 JHAA O=C1CN(C(=O)CCc2ccncc2)C[C@H](OCc2cccc(F)c2)CN1CCc1ccccc1 14749113 LUOGZZQYVJVXRH-AREMUKBSSA-N 475.564 3.652 0 50 JHAA COC(=O)c1c(OCc2ccc(F)cc2)cc(=O)n2c1CCN(Cc1ccccc1C)CC2 14879434 VZYXCNXQQXGQNG-UHFFFAOYSA-N 450.510 3.720 0 50 JHAA CN1CCCCC[C@H]1C(=O)NCc1nnc(SCc2ccncc2)n1-c1ccc(F)cc1 14975165 RRTYPDPKMXFWOQ-FQEVSTJZSA-N 454.575 3.584 0 50 JHAA CCOC(=O)C1CCN(CN2C(=O)[C@@]3(S[C@H](C)C(=O)N3c3ccc(F)cc3)c3ccccc32)CC1 15228608 UNLBRMAXOCJMAJ-QUGAMOGWSA-N 497.592 3.726 0 50 JHAA COc1cccc(CN2C(=O)N[C@](C)(C3CCN(Cc4cc5ccccc5[nH]4)CC3)C2=O)c1OC 19741442 PDGRVAKWLUKNQS-HHHXNRCGSA-N 476.577 3.908 0 50 JHAA COc1cc(=O)n2c(c1C(=O)N(C)Cc1nccs1)CCN(Cc1ccc3ccccc3c1)CC2 20911882 CLMLFUFLCHABSA-UHFFFAOYSA-N 488.613 3.797 0 50 JHAA O=C(COc1ccc2occ(-c3ccc(Br)s3)c2c1)N[C@@H]1CCS(=O)(=O)C1 218256614 BIXUSURIOWREKP-LLVKDONJSA-N 470.366 3.606 0 50 JHAA COC(=O)c1cc(OC)cc(C(=O)N2CCCOc3cccc(c3)CC[C@H]3CCCCN3C(=O)C2)c1 1857702562 NVWGOXDCFHXVTE-HSZRJFAPSA-N 494.588 3.720 0 50 JHAA C[C@]1(c2ccc3ccccc3c2)NC(=O)N(C[C@H](O)COc2cc(F)cc(Br)c2)C1=O 1875289981 CUVRCDFAHVXPHS-WMZHIEFXSA-N 487.325 3.948 0 50 JHAA Clc1ccc(OCCOc2ccc(CN=c3[nH]ccn4c(-c5cnccn5)nnc34)cc2)cc1 1875351451 WNTWHWISMLLCAT-UHFFFAOYSA-N 473.924 3.727 0 50 JHAA COc1ccc(-c2cc(=NC(=O)C(=O)Nc3ccc4nc(Cc5ccccc5)oc4c3)[nH][nH]2)cc1 1875352562 LKVQZNLSILJYIP-UHFFFAOYSA-N 467.485 3.816 0 50 JHAA COc1ccc([C@@H](CC(N)=O)NC(=O)Nc2ccccc2N=S(C)(C)=O)cc1Br 2325822479 ZXKYYNSRKYYXHL-MRXNPFEDSA-N 483.388 3.555 0 50 JHAA CN1CCN(c2nc(C(F)(F)F)ccc2S(=O)(=O)N2CCC[C@H](C(F)(F)F)C2)CC1(C)C 2325823294 NAUBKEYOMMMXQX-ZDUSSCGKSA-N 488.498 3.594 0 50 JHAA COc1cccc(CC(=O)N[C@@H]2C=CCN(C(=O)COc3cc(Cl)ccc3Br)C2)c1 2325827263 ARKNMQDWQOXOLW-QGZVFWFLSA-N 493.785 3.616 0 50 JHAA CCOc1ccc(NS(=O)(=O)c2ccc(NC(=O)COc3ccc(OC)cc3)cc2)cc1 676652 XEUMHCIAQARFHZ-UHFFFAOYSA-N 456.520 3.912 0 50 JHAA COc1cccc(N(CC(=O)Nc2cc(OC)ccc2OC)S(=O)(=O)c2ccccc2)c1 824414 AIXMPIDTGKYPQF-UHFFFAOYSA-N 456.520 3.546 0 50 JHAA O=C(CNC(=O)c1ccc(N2C(=O)c3ccccc3C2=O)cc1)OCc1ccc(Br)cc1 1122521 MXFDMZYAZNAFEA-UHFFFAOYSA-N 493.313 3.723 0 50 JHAA Cc1cn([C@H]2C[C@H](O)[C@H](COC(c3ccccc3)(c3ccccc3)c3ccccc3)O2)c(=O)[nH]c1=O 4886883 FZDHVUVGQXVYOP-KKUQBAQOSA-N 484.552 3.502 0 50 JHAA COC(=O)c1c(S(=O)(=O)N(C)CCc2ccccc2)sc2c1CCN(C(=O)c1ccccc1)C2 11997045 PKUGUBLGCRSPSD-UHFFFAOYSA-N 498.626 3.596 0 50 JHAA COc1cccc(Cn2cc(C(=O)NCc3ccc(C)cc3)c(=O)c(C(=O)N(C)C(C)C)c2)c1 12051738 PZCVVCXSGULSAP-UHFFFAOYSA-N 461.562 3.624 0 50 JHAA Cc1cc(C)cc(C(=O)N2CCC([C@@]3(CCc4ccccc4)NC(=O)N(CCN(C)C)C3=O)CC2)c1 12191089 MJSPMGTUHRFRKQ-GDLZYMKVSA-N 490.648 3.641 0 50 JHAA CCn1cc([C@@H]2[C@H](C(=O)Nc3ccccc3C)C(=O)C[C@@](C)(O)[C@@H]2C(=O)Nc2ccccc2C)cn1 13960875 QJDUAGKOJBWBGG-YKKMPQLRSA-N 488.588 3.837 0 50 JHAA CC(=O)NCCNC(=O)c1cc(NC2CCCCCC2)cc(S(=O)(=O)Nc2ccccc2C)c1 14534944 CDMQMDDVNXCFHP-UHFFFAOYSA-N 486.638 3.796 0 50 JHAA COc1cc(CNC(=O)c2cc(-c3cccc4cccnc34)cc(-n3cnnn3)c2)cc(OC)c1 14968343 HMWOTKIRSVWBAI-UHFFFAOYSA-N 466.501 3.825 0 50 JHAA Cc1ccc(OCCN(C)C2CCN(c3ccc(C(=O)N4CCC[C@@H](O)C4)cc3)CC2)cc1 14987963 UHLWPJZHHJRNPM-RUZDIDTESA-N 451.611 3.572 0 50 JHAA CCOC(=O)c1ccc(C)c(N2CCN(CCNC(=S)Nc3ccc(Cl)cc3)CC2)c1 16393552 NZRYREUWTYWZPX-UHFFFAOYSA-N 461.031 3.934 0 50 JHAA COc1ccc(Br)cc1S(=O)(=O)Nc1cccc(-c2cn3cccnc3n2)c1 16448785 RKQKCCDYLZNYPP-UHFFFAOYSA-N 459.325 3.968 0 50 JHAA Cc1occc1C(=O)Nc1cc(NC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@H]23)ccc1F 222047540 NUYXTAOMERSCSL-BJLQDIEVSA-N 460.531 3.644 0 50 JHAA CSCC[C@@H](NC(=O)CCCCCn1nnc2ccccc2c1=O)c1nc2ccccc2[nH]1 223219303 LUMZSASRVRPKBQ-OAQYLSRUSA-N 464.595 3.839 0 50 JHAA C[C@@]1(c2ccc3ccccc3c2)NC(=O)N(C[C@H](O)COc2cc(F)cc(Br)c2)C1=O 1875289980 CUVRCDFAHVXPHS-CVDCTZTESA-N 487.325 3.948 0 50 JHAA CC(C)(C)OC(=O)N1CC[C@H](NC(=O)c2cn(-c3ccc(Br)cc3)cn2)[C@H](F)C1 1875310813 DFINZCBLPNLHGG-CVEARBPZSA-N 467.339 3.712 0 50 JHAA Cc1cc(Cl)c(S(=O)(=O)Nc2ccc(NC(=O)c3ccccc3)cc2)cc1OCC(N)=O 1109894 CJMRNOWKYUCJBD-UHFFFAOYSA-N 473.938 3.566 0 50 JHAA CNC(=O)COc1ccc(NC(=O)CCn2nc(-c3ccc(C)cc3)c3ccccc3c2=O)cc1 2448977 UYBFNIPGSBACNM-UHFFFAOYSA-N 470.529 3.526 0 50 JHAA NS(=O)(=O)c1ccc(NC(=S)NC(=O)c2cc(-c3ccccc3)nc3ccccc23)cc1 2730186 MMJLEGYWLXCTML-UHFFFAOYSA-N 462.556 3.676 0 50 JHAA CSc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C\c4ccc(O)cc4)c(=O)n32)cc1 2895324 TVCMMVZODVRIGW-VLOXRPPESA-N 480.611 3.614 0 50 JHAA Cc1cccc(CSCCNC(=O)CN(c2ccc(Br)cc2)S(C)(=O)=O)c1 2991675 XXHBCUNXZHPOIZ-UHFFFAOYSA-N 471.442 3.573 0 50 JHAA COc1ccc(Cn2c(CNS(=O)(=O)c3ccc4c(c3)CCCC4)nc3cccnc32)cc1 8600300 BEGPHLRCYGLCQE-UHFFFAOYSA-N 462.575 3.846 0 50 JHAA 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CC(=O)N1CCc2nc3sc(C(=O)NCCc4ccc(F)cc4)c(N)c3c(C(F)(F)F)c2C1 1430345 GHSGWSAGZCTHAM-UHFFFAOYSA-N 480.487 3.914 0 50 JHAA O=C(CCn1nc(C(F)(F)F)c(Cl)c1C1CC1)Nc1ccc(N2CCOCC2)c2nonc12 2782123 JAVUHQVDRQEABU-UHFFFAOYSA-N 484.866 3.834 0 50 JHAA C[C@H]1CCC[C@@H](C)N1CCCNC(=O)[C@@H]1CCCN(c2ncnc3c2nc2n3CCCCC2)C1 9211092 BBZGGKSPVNRSOC-QHAWAJNXSA-N 467.662 3.538 0 50 JHAA Cc1ncc2c(c1CNC(=O)/C=C/c1cccs1)CCN(C(=O)c1cn3ccccc3n1)C2 11784942 PTRNVGLGAJPVOK-BQYQJAHWSA-N 457.559 3.627 0 50 JHAA COc1ccc(OC)c(-c2ccnc(-n3ncc(C(=O)NCc4ccccn4)c3C3CC3)n2)c1 11787826 SJFUUXSPDGKLMM-UHFFFAOYSA-N 456.506 3.549 0 50 JHAA COCC(=O)Nc1cc(C(=O)N2CC[C@@H](c3ccccc3F)C2)cc2nc(-c3cccnc3)n(C)c12 11966059 LFNRIEILBUFPKQ-GOSISDBHSA-N 487.535 3.989 0 50 JHAA O=C(NC[C@@H]1CCCO1)c1cc2cc(C3(O)CCN(Cc4ccc5c(c4)OCO5)CC3)ccc2o1 12037323 QRQBZTCKTWHYHZ-NRFANRHFSA-N 478.545 3.554 0 50 JHAA COc1ccc(C[C@@]2(CCC(=O)N3CCC[C@@H](OCc4ccccc4)C3)CCC(=O)N2)cc1OC 12202787 SCMFVULJUDNZPV-LXFBAYGMSA-N 480.605 3.883 0 50 JHAA 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461.474 3.500 0 50 JHAA Cc1nn(-c2ccccn2)c(C)c1CC(=O)N[C@H]1CC[C@H](CN2Cc3ccccc3C2=O)CC1 1775942452 OGPGLLONZRNJIB-AQYVVDRMSA-N 457.578 3.758 0 50 JHAA COc1cc(C(=O)N2CC3(CCN(C(=O)c4cnc(F)c(Cl)c4)CC3)C2)cc(F)c1F 1875383120 HOXFDQZGULEJQM-UHFFFAOYSA-N 453.848 3.539 0 50 JHAA Cc1cnn(C2CCN(C(=O)C(=O)N[C@H](c3cc(Cl)ccc3Cl)[C@@H]3CCOC3)CC2)c1 2325820240 IYXSENQIHYOCRR-QRWLVFNGSA-N 465.381 3.556 0 50 JHAA CC(=O)N[C@H](CC(=O)Nc1cccc(-n2ncc(C(=O)O)c2C(F)(F)F)c1)c1cccs1 2325876284 PGHVFUQVAKKLIT-OAHLLOKOSA-N 466.441 3.857 0 50 JHAA C[C@H](NC(=O)c1ccccc1NC(=O)c1ccc(N(C)S(C)(=O)=O)cc1)c1ccccc1 665509 AUFHFZNKNGGWDP-KRWDZBQOSA-N 451.548 3.826 0 50 JHAA COc1ccc(OC)c(N(CC(=O)N(Cc2ccccc2)Cc2ccccc2)S(C)(=O)=O)c1 817133 QNZLDYUBXMSZSB-UHFFFAOYSA-N 468.575 3.699 0 50 JHAA CCOC(=O)c1ccccc1NC(=O)CN(c1ccccc1OC)S(=O)(=O)c1ccccc1 1194210 CRKSAEKWRLIAOT-UHFFFAOYSA-N 468.531 3.706 0 50 JHAA CCCOc1ccc(N2C[C@H](C(=O)Nc3ccccc3C(=O)NCc3ccco3)CC2=O)cc1 4196656 RSYZHANGAAWRHR-GOSISDBHSA-N 461.518 3.990 0 50 JHAA CCOC(=O)[C@@H]1CCCCN1C1CCN(c2ccc(C(=O)NCc3ccc4c(c3)OCO4)cc2)CC1 11785488 CXAJBJHVPKTVBP-DEOSSOPVSA-N 493.604 3.732 0 50 JHAA CC[C@H](C)C(=O)Nc1nc2c(s1)C(=O)C[C@@H](C(=O)N1CCN(c3cccc(Cl)c3)CC1)C2 11787312 RDTPJVNOWHJEKY-GJZGRUSLSA-N 475.014 3.875 0 50 JHAA COc1ccc(F)c(C[C@@]2(CCC(=O)N(C)Cc3nc4c(s3)CCCC4)CCC(=O)N2)c1 11880419 ZSOWYDHEYHQULI-DEOSSOPVSA-N 459.587 3.800 0 50 JHAA COC(=O)c1ccc(CN2CCOc3ccc(CN4CCC(O)(c5cccnc5)CC4)cc3C2)cc1 11912903 LHJXQLWMURPKSY-UHFFFAOYSA-N 487.600 3.746 0 50 JHAA COCc1c(C(=O)N2CCN(C3CCCC3)CC2)cnn1-c1nccc(-c2cc(C)sc2C)n1 12049102 RODNPCFWZKKAGK-UHFFFAOYSA-N 480.638 3.854 0 50 JHAA COc1ccc(CC(=O)NC[C@@H]2CCC3(CCN(Cc4ccccc4C)CC3)O2)cc1OC 12456912 GLZYSHOMEPIGRL-QHCPKHFHSA-N 452.595 3.885 0 50 JHAA COc1ccc(OC)c(NC(=O)CN(c2ccccc2OC)S(=O)(=O)c2ccccc2)c1 12854207 ZVMPGSGNZVXTSL-UHFFFAOYSA-N 456.520 3.546 0 50 JHAA COCCCN1C(=O)N(Cc2ccc3ccccc3c2)C(=O)C12CCN(Cc1ncc(C)[nH]1)CC2 14742955 MSDJJICSEYSDKF-UHFFFAOYSA-N 475.593 3.707 0 50 JHAA CN(C)C(=O)c1nn(CCC(F)(F)F)c2c1CN(C(=O)Cc1csc(-c3ccccc3)n1)CC2 14753510 HOGBFXPNCCJUFV-UHFFFAOYSA-N 491.539 3.788 0 50 JHAA Cc1c([C@@H]2C[C@H](O)[C@@H](COC(c3ccccc3)(c3ccccc3)c3ccccc3)O2)[nH]c(=O)[nH]c1=O 25694074 HMQITXZWPXVREB-CCDWMCETSA-N 484.552 3.571 0 50 JHAA O=C1[C@@H]2[C@H](C(=O)N1C[C@@H]1CCCO1)[C@@]1(Cl)C(Cl)=C(Cl)[C@@]2(Cl)C1(Cl)Cl 169618838 PPHFPFYXVQGCDT-PDYQELAESA-N 453.964 3.612 0 50 JHAA CC1(C)CC(=O)c2c(O)cc(OCC(=O)N[C@H]3CC[C@H](CN4Cc5ccccc5C4=O)CC3)cc2O1 1775968453 HGCUNULEHJWSDX-UAPYVXQJSA-N 492.572 3.846 0 50 JHAA COc1ccc(C)cc1NC(=O)[C@@H](C)OC(=O)[C@H]1CCCN1C(=O)c1ccc(Br)cc1 2325822184 HMMKGBVYEOCGHM-DNVCBOLYSA-N 489.366 3.941 0 50 JHAA CCN(CC)S(=O)(=O)c1ccc(NC(=O)c2ccc(OC)c(I)c2)cc1 670848 JXBWRVOWOXBNTI-UHFFFAOYSA-N 488.347 3.583 0 50 JHAA COc1ccc(/C=C2/NC(=O)N(Cc3ccc(F)cc3)C2=O)cc1I 1139377 OWLPGEXYMOQHJT-OQLLNIDSSA-N 452.223 3.532 0 50 JHAA O=C(CCc1ccc(S(=O)(=O)NCCc2ccccc2)cc1)Nc1ccc2c(c1)OCO2 2858732 YTPXTIUURLBDOJ-UHFFFAOYSA-N 452.532 3.508 0 50 JHAA CCn1c(CC(=O)Nc2ccc(C)c(Cl)c2)nnc1SCC(=O)Nc1nc(C)cs1 2875217 HGYGNGDZDRAUDQ-UHFFFAOYSA-N 465.004 3.937 0 50 JHAA aggregator COc1ccc2c(c1)-c1nc(-n3ncc(C(=O)N4CCCC[C@H]4CCN(C)C)c3C)ncc1CC2 11870141 MXOBUCQDJRIXOQ-NRFANRHFSA-N 474.609 3.691 0 50 JHAA CCC[C@@]1(C2CCN(C(=O)c3ccc(C(=O)OC)cc3)CC2)NC(=O)N(CCc2cccs2)C1=O 11964576 UIMFOCBBQHQCSF-SANMLTNESA-N 497.617 3.720 0 50 JHAA O=C(NCc1nnc(SC[C@@H]2CCCO2)n1Cc1ccccc1)c1cccc(N2CCCC2=O)c1 12244292 BEEUMVRSADNAKH-QFIPXVFZSA-N 491.617 3.654 0 50 JHAA COCc1c(C(=O)N(C)CCc2ccc(OC)c(OC)c2)cnn1-c1nccc(-c2cccs2)n1 12282084 BNCPEMPXTRDNAY-UHFFFAOYSA-N 493.589 3.869 0 50 JHAA CCCn1nc(C(=O)N2CCOCC2)c2c1CC[C@@H](N(C)Cc1csc(-c3cccs3)n1)C2 14748852 BSRARCDIQBLFHW-GOSISDBHSA-N 485.679 3.940 0 50 JHAA COc1ccc(CCN2C(=O)N(C(C)C)C(=O)C23CCN(Cc2ccc(NC(C)=O)cc2)CC3)cc1 14749820 XXPIOPPOAOPJPI-UHFFFAOYSA-N 492.620 3.904 0 50 JHAA COC(=O)c1c(OCCCc2cccnc2)cc(=O)n2c1CCN(Cc1cc3ccccc3o1)CC2 14880150 VCWUWGRNYYSIHR-UHFFFAOYSA-N 487.556 3.846 0 50 JHAA COC(=O)c1c(S(=O)(=O)NCc2cccc(Cl)c2)sc2c1CCN(C(=O)C1CCCC1)C2 14954091 CJTQELIRKCMJKI-UHFFFAOYSA-N 497.038 3.742 0 50 JHAA COc1cc(=O)n2c(c1C(=O)N(C)Cc1cscn1)CCN(Cc1cc(C)c(C)cc1C)CC2 19840691 YFSWFGFLNCKVHP-UHFFFAOYSA-N 480.634 3.569 0 50 JHAA Cn1c([C@H]2CCCO2)nc2cc(NC(=O)CC3CCCC3)cc(C(=O)N3CCc4[nH]ncc4C3)c21 20539123 JRWWFLJMCKTBFI-JOCHJYFZSA-N 476.581 3.865 0 50 JHAA COc1cccc(NC(=O)CC[C@H]2CN(Cc3ccccc3)CC[C@H]2N2CCN(C)CC2)c1 23361648 TUPXUNZSJBZIAZ-JYFHCDHNSA-N 450.627 3.552 0 50 JHAA C[C@H]1CN(C[C@H]2CCCN2C(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCCCC3)c2)C[C@@H](C)O1 227603849 VWZKUCWLKSSCDV-SVFBPWRDSA-N 498.089 3.619 0 50 JHAA O=C1[C@@H]2[C@@H]3CCCN3[C@]3(C(=O)Nc4ccc(Br)cc43)[C@H]2C(=O)N1c1cccc(Cl)c1 229634221 GGSTUHIKEGIRMV-FBAVSBLXSA-N 486.753 3.534 0 50 JHAA O=C(c1cccc(N2C(=O)[C@@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c1)N1CCN(c2ccccc2Cl)CC1 245245363 HFXFCLGWMZUGLL-ZCVTWQBDSA-N 461.949 3.614 0 50 JHAA COc1cccc(NC(=O)C[C@@H](c2cc(OC)c(OC)c(OC)c2)c2c(O)cc(C)oc2=O)c1 253470840 GYZPQYUZVALBHF-SFHVURJKSA-N 469.490 3.849 0 50 JHAA CC[C@H](C)[C@H](NC(=O)N1c2ccccc2N=C(O)[C@@H]1C(C)C)C(=O)N[C@H](CC(C)C)C(=O)O 253488149 YDBSSKJJBVKTAB-RKOGWWSCSA-N 460.575 3.859 0 50 JHAA Cc1ccc2n[nH]cc2c1C(=O)NC[C@H]1Cc2ccccc2CN1C(=O)[C@@H](C)c1cccnc1 1875361490 TVPMEOHVWOYKMT-PGRDOPGGSA-N 453.546 3.753 0 50 JHAA CC(C)[C@@H](NC(=O)c1cccc(COc2ccc(I)cc2)c1)C(=O)O 2325877323 OQDKGPKVTLODKL-QGZVFWFLSA-N 453.276 3.709 0 50 JHAA Cc1cc(Cl)ccc1OCC(=O)NC(=S)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1 676383 LXBTTYVMINYMNI-UHFFFAOYSA-N 482.027 3.715 0 50 JHAA CCOc1ccc(N(CC(=O)Nc2ccc(C(N)=O)cc2)S(=O)(=O)c2ccc(Cl)cc2)cc1 879814 PENPDZXIYIISHA-UHFFFAOYSA-N 487.965 3.672 0 50 JHAA Cc1ccc(S(=O)(=O)Nc2cc(-c3nn(C)c(=O)c4ccccc34)ccc2N2CCOCC2)cc1 1125871 RPTXLPNBHVSGOL-UHFFFAOYSA-N 490.585 3.546 0 50 JHAA Cc1ccc(N2CCN(C(=O)[C@@H]3CCCN(c4ncnc5c4nc4n5CCCCC4)C3)CC2)c(C)c1 9153378 YUPLFUAWQXAZBP-JOCHJYFZSA-N 487.652 3.735 0 50 JHAA COc1cc(OC)c(OC)cc1CN1CCC([C@@]2(CCCc3ccccc3)NC(=O)NC2=O)CC1 11783742 YPYDVPVCKLXZCZ-HHHXNRCGSA-N 481.593 3.526 0 50 JHAA CC[C@@]1(C2CCN(Cc3cccc(OC)c3)CC2)NC(=O)N(CCc2scnc2C)C1=O 12135970 AVPSDCHIWRRSRQ-DEOSSOPVSA-N 456.612 3.615 0 50 JHAA CN(Cc1cnc2ccccn12)C(=O)c1cc(NC=O)cc2nc(Cc3ccccc3)n(C)c12 12217493 RGPPLBXWVJNPSJ-UHFFFAOYSA-N 452.518 3.652 0 50 JHAA Cc1nn(CC(=O)Nc2ccc(Br)cc2F)c(C)c1I 12372168 NWZDQKCZHULKGU-UHFFFAOYSA-N 452.065 3.645 0 50 JHAA Cc1cc2c(cc1S(=O)(=O)N(C)C[C@@H]1O[C@@H]3CCCC[C@@H]3c3sccc31)NC(=O)CO2 15024375 HQURNMWTSKVGEO-YJLNNSPDSA-N 462.593 3.806 0 50 JHAA COc1cc(=O)n2c(c1C(=O)N[C@@H](C)c1ccco1)CCN(Cc1ccccc1Cl)CC2 20454030 IHSJOMWGGYDVHU-INIZCTEOSA-N 455.942 3.653 0 50 JHAA CC[C@H](C)C(=O)Nc1c(C(=O)OC)n(C[C@@H]2CCCO2)c2ncc(N[C@H](C)CC(C)(C)O)cc12 104366512 RBWIQAUDNWHKQU-JZXOWHBKSA-N 474.602 3.948 0 50 JHAA O=C(CC[C@@H]1NC(=O)N(Cc2ccccc2Cl)C1=O)Nc1nc(-c2ccccn2)cs1 170625526 GKWINKKODLCBFA-INIZCTEOSA-N 455.927 3.698 0 50 JHAA O=C1[C@H]2[C@@H](C(=O)N1OCc1ccccc1)[C@@H]1O[C@H]2[C@H]2[C@H]1[C@@]1(Cl)C[C@@]2(Cl)C(Cl)=C1Cl 244828490 TWXVBDCWJPOARZ-ZSWUHWOOSA-N 475.155 3.795 0 50 JHAA O=C1N[C@H](CCC(=O)N2CCN(Cc3cccc4ccccc34)CC2)C(O)=Nc2ccccc21 252535701 GPOGFPSPXGMJFZ-XMMPIXPASA-N 456.546 3.664 0 50 JHAA CN1CCN([C@H]2CCN(Cc3ccccc3)C[C@H]2CCC(=O)NCCc2c[nH]c3ccccc23)CC1 1565515650 IEVCVSMBEMUVNB-UHSQPCAPSA-N 487.692 3.745 0 50 JHAA O=C1CN(S(=O)(=O)c2ccc(F)cc2)CCCOc2cccc(c2)CC[C@@H]2CCCCN12 1857701771 VWRHOBKKWIVBHM-NRFANRHFSA-N 460.571 3.613 0 50 JHAA O=C(N[C@@H]1CCCc2ccoc21)[C@H]1CCCCN1S(=O)(=O)c1ccc(Br)s1 1875345115 SFZCAIWXCPWBES-ZIAGYGMSSA-N 473.414 3.841 0 50 JHAA CSCC[C@@H](C(=O)NCc1nc(-c2ccccc2F)cs1)N1C(=O)c2ccccc2C1=O 1875347557 PRZVPSXJJQZLLX-IBGZPJMESA-N 469.563 3.983 0 50 JHAA CCc1cc(C(=O)N[C@H](C)c2ccc(CNC(=O)[C@@]3(COC)CC=CCC3)cc2)cc(O)n1 1875359613 KXPGNNMPMOPZGT-DWXRJYCRSA-N 451.567 3.830 0 50 JHAA COc1ccc(NS(=O)(=O)c2c(Br)cc3nc(O)oc3c2Cl)cc1NC(C)=O 2325870774 OIEDVOOQRDBTCL-UHFFFAOYSA-N 490.719 3.717 0 50 JHAA CC(C)C[C@H](C(=O)Nc1sc2c(c1C(N)=O)CC[C@@H](C)C2)N1C(=O)c2ccccc2C1=O 622263 FSRRSZJGSVPYFZ-CXAGYDPISA-N 453.564 3.621 0 50 JHAA COc1ccc(N(CC(=O)NCc2ccc(Cl)cc2)S(=O)(=O)c2ccccc2)cc1OC 622310 QOALBDVAKJTPDM-UHFFFAOYSA-N 474.966 3.869 0 50 JHAA COC(=O)c1ccccc1NC(=O)C1=C(C)NC(=O)N[C@H]1c1cc(Br)ccc1OC 1126950 SFTUTUSPNPUVPG-SFHVURJKSA-N 474.311 3.511 0 50 JHAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3c(F)cccc3Cl)c(=O)n2[C@H]1c1ccccc1 2056085 SVAKYRLIKKRQJW-SQWSFHKJSA-N 456.926 3.591 0 50 JHAA O=C(NCc1ccccc1)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccc(Br)o1 2345255 RIHPVUSKIPRPBV-YBEGLDIGSA-N 469.291 3.858 0 50 JHAA O=S(=O)(Oc1c(F)c(F)c(F)c(F)c1F)c1ccc(I)cc1 4100474 AZZVZQPDNUPFDF-UHFFFAOYSA-N 450.122 3.754 0 50 JHAA CCn1ccnc1CN1CCC2(CC1)c1ccccc1[C@@H](NC(=O)c1ccsc1)[C@@H]2OC 11911531 IHDQWZQZLYAKIH-PKTZIBPZSA-N 450.608 3.998 0 50 JHAA NC(=O)[C@@H]1CCCN(Cc2ccc3c(c2)CN(Cc2nc(-c4ccccc4)cs2)CCO3)C1 11979937 IAUXCVAXXVSNTE-OAQYLSRUSA-N 462.619 3.902 0 50 JHAA O=C(NC[C@H]1CCCO1)[C@H]1C[C@@H](C(=O)Nc2ccc3c(c2)CCC3)CN(Cc2ccccc2)C1 14541970 PJYIWMFKQUYDJY-BFLUCZKCSA-N 461.606 3.547 0 50 JHAA COc1cccc(CN2C(=O)N[C@@](C)(C3CCN(Cc4c[nH]c5ccccc45)CC3)C2=O)c1OC 14885696 ZVEWXIGCUKATCB-MHZLTWQESA-N 476.577 3.908 0 50 JHAA CN(C(=O)c1ccccn1)[C@H](Cc1ccccc1)C1CCN(C(=O)C[C@@H]2NC(=O)c3ccccc32)CC1 14990730 MYWNLIFHSZDZKG-RRPNLBNLSA-N 496.611 3.878 0 50 JHAA Cc1occc1C(=O)Nc1cnn(CC(=O)N2CC[C@@](O)(c3ccccc3)[C@H]3CCCC[C@H]32)c1 20778353 RXOAPJBLJOVOML-PPJWLVRDSA-N 462.550 3.716 0 50 JHAA CC[C@H](C)[C@@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OC 25693312 OHZAXUMDYYYQQE-PDIWNELESA-N 465.550 3.709 0 50 JHAA COc1cccc(CN[C@H]2C[C@@H](C(=O)NCc3cccnc3)N(Cc3ccccc3Cl)C2)c1 32516061 RDWDJHIARDAOQI-DHLKQENFSA-N 464.997 3.793 0 50 JHAA CC1=C(C(=O)Nc2ccccc2)[C@@H](c2ccccc2)n2c(s/c(=C/c3ccc(C)o3)c2=O)=N1 32625296 JCBFVMATRJKNNN-JDCXBEBJSA-N 455.539 3.775 0 50 JHAA COC(=O)c1ccc(CN(C)Cc2nnc(SCc3ccccn3)n2C[C@H]2CCCO2)cc1 55283571 ZJROTRVAWNNZSP-OAQYLSRUSA-N 467.595 3.563 0 50 JHAA COc1ccc(CN2CCN(C(=O)c3cc(C(C)C)nn3-c3ccccc3)CC2)c(OC)c1OC 170625255 NYZIWKABHOISBP-UHFFFAOYSA-N 478.593 3.980 0 50 JHAA CCOC(=O)c1cnn(-c2ccnc3cc(Cl)ccc23)c1CN1CCC(N2CCC(O)CC2)CC1 299760103 RMYNSEIWDSUCND-UHFFFAOYSA-N 498.027 3.672 0 50 JHAA CNC(=O)CN(C[C@@H]1CCO[C@H]1c1nccn1C)C(=O)c1ccc(-c2ccc(C(C)(C)C)cc2)o1 1875380569 SFMHTFNTVSQLQC-YADARESESA-N 478.593 3.944 0 50 JHAA CCN(CC)C(=O)c1sc(NC(=S)Nc2ccc3c(c2)OCCO3)c(C(=O)OC)c1C 1120042 NDFXINHZHMPWRR-UHFFFAOYSA-N 463.581 3.905 0 50 JHAA CS(=O)(=O)N(CC(=O)Nc1ccccc1C(F)(F)F)c1ccccc1Br 1172678 FDBXSNMESNNYBV-UHFFFAOYSA-N 451.264 3.873 0 50 JHAA O=C(CCN1C(=O)c2ccccc2C1=O)Nc1sc2c(c1C(=O)NCCc1ccccc1)CCC2 1466167 QSAXJKURJDIYHU-UHFFFAOYSA-N 487.581 3.834 0 50 JHAA O=C(CSc1nnc(NC(=O)c2ccccc2Br)s1)Nc1nccs1 2843079 CDXAQJPVYSGRTC-UHFFFAOYSA-N 456.372 3.740 0 50 JHAA COC(=O)c1ccc(N2C(=O)[C@@H]3ON(c4ccccc4C)[C@@H](c4ccc(F)cc4)[C@H]3C2=O)cc1 12082457 MGUWGZOJWYUPJC-XPWALMASSA-N 460.461 3.972 0 50 JHAA Cc1ccccc1C[C@@H](C1CCN(C(=O)CCc2scnc2C)CC1)N(C)C(=O)Cn1cccn1 12166391 PAAINIPPWAAOEJ-DEOSSOPVSA-N 493.677 3.898 0 50 JHAA Cc1nn(C)cc1CN(C)C(=O)C[C@]1(c2ccc(-c3ccccc3)cc2)CC(=O)N(C2CC2)C1=O 12203752 BHOZOQIKFMCFIW-MUUNZHRXSA-N 470.573 3.603 0 50 JHAA Cc1cc(C)c2c(=O)n(CC(=O)c3c(C)n(C)c4ccccc34)c(=O)n(-c3ccccc3)c2n1 12446368 VFISISQSMDFHNF-UHFFFAOYSA-N 452.514 3.847 0 50 JHAA COCCn1c(C(=O)OC)c(NC(=O)c2ccco2)c2cc(NC3CCSCC3)cnc21 14541790 JBYLOPDUHICFCZ-UHFFFAOYSA-N 458.540 3.622 0 50 JHAA Cc1ccc(OC[C@H]2C[C@@H](C(=O)NCC[C@H]3CCCN3C)CN(Cc3ccccc3)C2)cn1 14732469 UGTLLORLKYAYRW-ISJGIBHGSA-N 450.627 3.508 0 50 JHAA Cc1cc(-c2ccc(OCC(=O)NCc3cn(C)nc3C)c(CN3CCOCC3)c2)c2ccccc2n1 19810553 KFHKGQKMFWYLSO-UHFFFAOYSA-N 499.615 3.780 0 50 JHAA COc1cc(OC)c(NC(=O)CN2C(=O)N[C@@H](c3ccc(Cl)cc3)C3=C2COC3=O)cc1Cl 169759018 BOAYRQLWXQXDLM-FQEVSTJZSA-N 492.315 3.527 0 50 JHAA O=C(Oc1cccc2cccnc12)[C@H](Cc1ccccc1)N1C(=O)[C@H]2[C@H]3C=C[C@H]([C@H]2C1=O)[C@@H]1C[C@@H]31 239121212 JNASBIMPKSETBB-VRBHOOSESA-N 464.521 3.805 0 50 JHAA COc1ccc(NC(=O)[C@@H]2[C@@H]3C(=O)N(C4CCCCC4)C(=O)[C@H]3[C@@H]3c4ccccc4C=CN23)cc1 245311053 LYIVDCCDLKARIB-NGSHPTGOSA-N 471.557 3.977 0 50 JHAA COc1ccc([C@H](CC(=O)Nc2ccc3nc[nH]c3c2)c2c(O)cc(C)oc2=O)c(OC)c1OC 409415443 ILRVYCDQSHUVBR-INIZCTEOSA-N 479.489 3.717 0 50 JHAA biogenic COCCCn1c(C)cc(O)c([C@H](CC(=O)OC)c2ccccc2OCc2ccccn2)c1=O 824396443 MWKTUCCYQQTPJX-OAQYLSRUSA-N 466.534 3.568 0 50 JHAA O=C(O)[C@@H]1CC2(CCCC2)CN1C(=O)c1ccc(Cn2cc(-c3cncc(Cl)c3)nn2)cc1 1875353951 LTVISUGTRXWDFY-NRFANRHFSA-N 465.941 3.901 0 50 JHAA Cc1cncc(CC(=O)N2CCC[C@H]([C@@H]3CCN(C(=O)c4ccn(-c5ccccc5)n4)C3)C2)c1 1875361265 RALHVEXZIVBHTR-XZOQPEGZSA-N 457.578 3.519 0 50 JHAA CCOc1ccc(CCn2nnc3c(sc4nc(C)cc(COC)c43)c2=O)cc1OCC 719304 YNYUIZYEYCKPTK-UHFFFAOYSA-N 454.552 3.896 0 50 JHAA CCOC(=O)C1=C(N)N2C(=O)[C@H](C)SC2=C(C(=O)OCC)[C@@H]1c1ccc(Cl)cc1Cl 1076517 ZNCVVZOMUWLFFN-TVQRCGJNSA-N 471.362 3.563 0 50 JHAA O=C(Nc1nc(-c2ccc(Cl)cc2)cs1)c1ccc(S(=O)(=O)N2CCOCC2)cc1 1221235 PYXXOXZZZZHLBN-UHFFFAOYSA-N 463.968 3.737 0 50 JHAA CCCCOC(=O)C1=C(N)N2C(=O)[C@H](C)SC2=C(C(=O)OCC)[C@H]1c1ccc(Cl)cc1 2504017 DREVKQGQUUGQSU-WFASDCNBSA-N 464.971 3.689 0 50 JHAA CCn1c(CCNC(=O)c2cccc(C)c2)nnc1SCC(=O)Nc1ccc(C)c(C)c1 2859257 OGKSLGUZZRDBHD-UHFFFAOYSA-N 451.596 3.927 0 50 JHAA Cc1cc(C)nc(NS(=O)(=O)c2ccc(-n3c(S)nnc3-c3ccc4ccccc4n3)cc2)n1 6430341 LORLRKVJJJVFMO-UHFFFAOYSA-N 489.586 3.979 0 50 JHAA CCCCCCSc1nc2c(c(=O)[nH]c(=O)n2C)n1Cc1cccc(Br)c1 13231937 KDDHRUNMONPVEF-UHFFFAOYSA-N 451.390 3.907 0 50 JHAA Cc1nc2ccc(I)cc2c(=O)n1-c1ccc(I)cc1 13301561 LSZYDXBFOTXJGO-UHFFFAOYSA-N 488.066 3.903 0 50 JHAA CC(=O)c1ccc(NC(=O)CN2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)cc1 13855804 KXXIXHQPTDQXSM-TXFWVUOCSA-N 450.494 3.720 0 50 JHAA Cc1cccc(CN2CCN(C(=O)c3cn(CC4CCCCC4)cc(C(=O)NC4CC4)c3=O)CC2)c1 15068120 IVXQTGIFVPTTTI-UHFFFAOYSA-N 490.648 3.587 0 50 JHAA CCOC(=O)c1cnn(-c2cc(=O)n(C)c3ccccc23)c1CNC[C@@H]1C[C@H]2C=C[C@H]1C21CC1 104499095 FFKNXJYLZZEONW-WAOWUJCRSA-N 458.562 3.593 0 50 JHAA O=C(NCc1cccc(F)c1)C1CCN(C(=O)c2ncn3c2CO[C@H](c2ccc(F)cc2)C3)CC1 169758622 RTLIRDBILUQKSQ-QHCPKHFHSA-N 480.515 3.601 0 50 JHAA O=C(C[C@H](c1ccc2c(c1)OCO2)c1c(O)c2ccccc2oc1=O)NCCc1ccc(O)cc1 253470544 FKDQCCJWXLJPAH-HXUWFJFHSA-N 473.481 3.814 0 50 JHAA COc1ccc(C(=O)N[C@@H](CO)c2nnc(SCc3ccc(Cl)c(Cl)c3)n2C)cc1 1061839 VBVIBYBKRFPTCY-KRWDZBQOSA-N 467.378 3.886 0 50 JHAA COc1ccc(OC)c(NS(=O)(=O)c2ccc(NS(=O)(=O)c3ccc(OC)c(C)c3)cc2)c1 1119550 KGHOZLMXOPGVHG-UHFFFAOYSA-N 492.575 3.622 0 50 JHAA CCCCC(=O)O[C@]1(C(=O)CO)[C@@H](C)C[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C 3978040 SNHRLVCMMWUAJD-RJVQFWKOSA-N 476.585 3.637 0 50 JHAA Cc1ccc(C)c(CN2C(=O)c3ccccc3S(=O)(=O)c3ccc(C(=O)N4CCOCC4)cc32)c1 8598009 HWBJRLXVTAZTFB-UHFFFAOYSA-N 490.581 3.769 0 50 JHAA COC(=O)c1c(OCCc2cccs2)cc(=O)n2c1CCN(C/C=C/c1ccccc1OC)CC2 11910200 NHUSUZTYLNXROV-VMPITWQZSA-N 494.613 3.898 0 50 JHAA COCc1ccc(C(=O)Nc2ccc(-c3nc(CNC(=O)[C@@H]4CC(=O)N(C(C)C)C4)c(C)o3)cc2)o1 11981872 VVOYSIPISJWGAQ-GOSISDBHSA-N 494.548 3.515 0 50 JHAA COc1ccc(C(=O)N2CCC3(CC2)C[C@H]3C(=O)NCC2(c3ccccc3)CCOCC2)cc1F 12037161 FPMWCGUGMRQLDG-QFIPXVFZSA-N 480.580 3.941 0 50 JHAA COCc1ccc(C(=O)Nc2ccc(-c3nc(CNC(=O)CCn4nccc4C)c(C)o3)cc2)o1 12202486 MAINQNYTDNYMJZ-UHFFFAOYSA-N 477.521 3.853 0 50 JHAA COCc1ccc(C(=O)Nc2ccc(-c3nc(CNC(=O)c4cc(C)n(C)n4)c(C)o3)cc2)o1 14879936 OALLCSVSWAGEIS-UHFFFAOYSA-N 463.494 3.614 0 50 JHAA COCCCN1C(=O)C[C@](CC(=O)NCc2csc(-c3ccccc3)n2)(c2ccccc2C)C1=O 14982178 HWKSZFLFUUMBAH-HHHXNRCGSA-N 491.613 3.858 0 50 JHAA COC(=O)[C@@H](CCSC)NC(=O)CC[C@]1(Cc2ccc(-c3ccccc3)cc2)CCC(=O)N1 14997014 WTRIUKAUYSTXKG-ATIYNZHBSA-N 468.619 3.736 0 50 JHAA Cc1ccc(CCC(=O)N(CCN(C)C)Cc2cc3cc4c(cc3nc2N(C)C)OCO4)cc1 15066601 YLKWVWSPASCZEC-UHFFFAOYSA-N 462.594 3.861 0 50 JHAA O=C(C1CCN(S(=O)(=O)c2cc(Cl)ccc2Cl)CC1)N1CCN(c2ccccc2)CC1 16026244 RZFHZRYDHLBYJN-UHFFFAOYSA-N 482.433 3.743 0 50 JHAA O=C(CN(c1ccccc1)S(=O)(=O)c1ccc(Cl)cc1)N1CCN(Cc2ccccc2)CC1 16213956 XLSFPGBLOZDSSH-UHFFFAOYSA-N 484.021 3.880 0 50 JHAA CS(=O)(=O)N1CCC(c2nnc3sc(CC(c4ccccc4)c4ccccc4)nn23)CC1 951726694 JMWKJMRWJNFBJP-UHFFFAOYSA-N 467.620 3.699 0 50 JHAA C[C@@H](NC(=O)CN1C(=O)N[C@@](C)(c2cccnc2Cl)C1=O)c1ccc(Cl)cc1Cl 1307320779 YYGHPGBMNFXAHN-DGIBIBHMSA-N 455.729 3.686 0 50 JHAA Cc1ccc2cc1OCCCn1cc(nn1)COc1ccc(cc1)CN1CCC[C@@H](CCNC2=O)C1 1704323511 XPCBHSYROVJKBV-QFIPXVFZSA-N 489.620 3.980 0 50 JHAA CCc1nnc2n1C[C@@H](NC(=O)c1cc(NC(=O)c3cc(Cl)cc(Cl)c3)ccc1O)CC2 1875264486 OMWKDFGVRSEIQL-INIZCTEOSA-N 474.348 3.850 0 50 JHAA COc1ccnc(CNC(=O)N2CCC[C@@]3(CCN(Cc4ccc(Cl)c(Cl)c4)C3)C2)n1 1875302527 UJNXAGSBPGUJEF-QFIPXVFZSA-N 464.397 3.990 0 50 JHAA Cn1cc(CNS(=O)(=O)c2ccc3[nH]c(=NCC4(C)C[C@@H]5C[C@H]5C4)ccc3c2)c(C(F)F)n1 1875350190 DUMPTOCZVGUVHQ-HOTGVXAUSA-N 475.565 3.654 0 50 JHAA O=C(COc1ccc(Br)cc1)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 858380 GWBODPURLDBKRE-UHFFFAOYSA-N 468.354 3.724 0 50 JHAA COc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C\c4sccc4C)c(=O)n32)cc1 1165545 NCPNKRYFXRHLOO-JAORQVBISA-N 468.600 3.565 0 50 JHAA CCOc1ccc2nc(NC(=O)CSc3nc(=O)cc(N)n3-c3ccccc3)sc2c1 10035016 ZHJVWZGVIWGJSZ-UHFFFAOYSA-N 453.549 3.554 0 50 JHAA CCn1c(C)nc2cc(NS(=O)(=O)c3ccccc3)cc(C(=O)N(CCO)Cc3ccccc3)c21 11790120 JXSSYQFFUZGIFE-UHFFFAOYSA-N 492.601 3.800 0 50 JHAA COC(=O)c1cc(CNC(=O)c2cccc(Cl)c2)cc(NS(=O)(=O)c2cccs2)c1 12151629 RJDSOPGEZUMCAD-UHFFFAOYSA-N 464.952 3.919 0 50 JHAA COC(=O)c1c(S(=O)(=O)Nc2ccc(F)c(F)c2)sc2c1CCN(C(=O)C(C)(C)C)C2 12217186 RWKZYUDDCWXCKO-UHFFFAOYSA-N 472.535 3.545 0 50 JHAA COCCN1C(=O)N(C2Cc3ccccc3C2)C(=O)C12CCN(Cc1cn(C)c3ccccc13)CC2 14536282 SIBOYOPCQHGGPM-UHFFFAOYSA-N 486.616 3.591 0 50 JHAA O=C1N(Cc2ccccn2)C(=O)C2(CCN(Cc3cccnc3)CC2)N1CCc1ccccc1 14746402 SZFIDGMTWGVSAK-UHFFFAOYSA-N 455.562 3.518 0 50 JHAA COCCN1C(=O)N(Cc2cccc3ccccc23)C(=O)C12CCN([C@@H](C)CCn1cccn1)CC2 14755168 QWJAVAGQGMUNEG-QFIPXVFZSA-N 489.620 3.760 0 50 JHAA O=C([C@@H]1CC=CCC1)N1CCC([C@@]2(Cc3ccc(F)cc3)NC(=O)N(CC3CC3)C2=O)CC1 14889406 YXRKQOZNNUCOQE-FQRUVTKNSA-N 453.558 3.664 0 50 JHAA COC(=O)c1c(S(=O)(=O)Nc2ccc(F)c(F)c2)sc2c1CCN(C(=O)CC(C)C)C2 14981249 LNXHVFGPPMDEJO-UHFFFAOYSA-N 472.535 3.545 0 50 JHAA O=C([C@@H]1C[C@@H](Sc2ncccn2)CN1Cc1ccccc1F)N1CCN(c2ccccc2F)CC1 64031812 LJMDVBIEKVQIOH-YKSBVNFPSA-N 495.599 3.839 0 50 JHAA O=C(Nc1ccc(Br)cc1)[C@H](Cc1ccccc1)N1C(=O)[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O 238900504 IYQGKCNIQYSHMS-WPCMGHOJSA-N 465.347 3.806 0 50 JHAA Cc1nc(N2CCC[C@@H](N[C@H]3CCc4ccccc43)CC2)nc2cc(S(C)(=O)=O)ccc12 248054560 UAPDACDHYWIHQF-XXBNENTESA-N 450.608 3.978 0 50 JHAA COc1ccc(-n2c(C)nc3ccc(OCC(=O)Nc4ccc(OC)cc4OC)cc3c2=O)cc1 334160412 DGXQVYWPEYNXIP-UHFFFAOYSA-N 475.501 3.737 0 50 JHAA COc1cc(NC(=O)N2CCC[C@@](O)(c3ccc(Br)cc3)C2)ccc1NC(C)=O 1875311239 RCSKZRNJMLIKMY-NRFANRHFSA-N 462.344 3.932 0 50 JHAA Cc1cc(NC(=O)C2CC2)sc1C(=O)O[C@H](C)C(=O)N[C@@H](C)c1ccc2c(c1)OCCO2 2325727449 ZQFMUKAGWQHTMR-UONOGXRCSA-N 458.536 3.599 0 50 JHAA CCOc1ccc(NC(=O)CN2CCN(Cc3cc(Cl)c4c(c3)OCCCO4)CC2)cc1 2325776774 XHZUFIRHZDQFDC-UHFFFAOYSA-N 459.974 3.656 0 50 JHAA CCOc1ccc(N(CC(=O)NCc2ccncc2)S(=O)(=O)c2ccc(Cl)cc2)cc1 869516 DUCGKUAMARSCGH-UHFFFAOYSA-N 459.955 3.645 0 50 JHAA CCOc1ccc(NC(=O)CN(c2ccc(OC)cc2)S(=O)(=O)c2ccc(NC(C)=O)cc2)cc1 972355 KDMIGGRBOIGVQM-UHFFFAOYSA-N 497.573 3.886 0 50 JHAA Cc1ccc(N2C[C@H](C(=O)Nc3ccc(S(=O)(=O)NC4CCCCC4)cc3)CC2=O)cc1 1058578 QOAZCHSLMWAULY-GOSISDBHSA-N 455.580 3.598 0 50 JHAA CSc1ncc(Cl)c(C(=O)Nc2sc3c(c2C(=O)NC[C@@H]2CCCO2)CCC3)n1 1069382 HYMBMCIXJUOCDF-JTQLQIEISA-N 452.989 3.563 0 50 JHAA CCn1cc(NC(=O)[C@H](C)n2nc(C(F)(F)F)c(Br)c2C)c(C(=O)OC(C)C)n1 2798665 RJZWTGKSFVPERL-JTQLQIEISA-N 480.285 3.954 0 50 JHAA CCOc1cc(CNCCSc2nnnn2C)cc(Br)c1OCc1ccccc1F 2877969 GVTRMONEEFLKOO-UHFFFAOYSA-N 496.406 3.971 0 50 JHAA O=S(=O)(NCCc1nnc2ccc(SCc3c(F)cccc3Cl)nn12)c1ccccc1 8589375 BCJCMGDJPIIHHN-UHFFFAOYSA-N 477.974 3.730 0 50 JHAA COc1ccc([C@@H]2N[C@@H](C(=O)O)Cc3c2[nH]c2ccccc32)cc1Cn1nnc2ccccc21 8837256 RLNKKIKRXDRZKK-QPPBQGQZSA-N 453.502 3.658 0 50 JHAA biogenic CCOC(=O)c1c(NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccccc2)sc2c1CCCC2 9216358 JHHZBUURXSUUBR-KRWDZBQOSA-N 462.593 3.595 0 50 JHAA O=C(N[C@H]1CCN(Cc2ccccc2)C1)c1cnn(-c2nccc(-c3ccco3)n2)c1C1CC1 12331351 YOXSGYLKGJSZAH-FQEVSTJZSA-N 454.534 3.804 0 50 JHAA O=C(c1ccc(N2C(=O)[C@H]3CCCC[C@@H]3C2=O)cc1)N1CCN(c2cccc(Cl)c2)CC1 12428730 ZBHAIKKYDRXZFB-VXKWHMMOSA-N 451.954 3.982 0 50 JHAA Cc1ccc(OC[C@H]2C[C@@H](C(=O)NCC[C@@H]3CCCN3C)CN(Cc3c[nH]c4ccccc34)C2)cn1 14542795 HCMLXHAQYMYZIX-ARNLJNQMSA-N 489.664 3.989 0 50 JHAA CCN1C(=O)N(Cc2cccc(OC)c2)C(=O)C12CCN(C[C@H](C)Cc1ccc3c(c1)OCO3)CC2 14748197 MAGTXRRGFPBROB-HXUWFJFHSA-N 493.604 3.921 0 50 JHAA O=C([C@H]1CC=CCC1)N1CCC([C@]2(Cc3ccc(F)cc3)NC(=O)N(CC3CC3)C2=O)CC1 14889400 YXRKQOZNNUCOQE-FNZWTVRRSA-N 453.558 3.664 0 50 JHAA Cc1nc(N2CCN(C(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)CC2)cc(-n2cccn2)n1 65363435 KWAVILMNYGFJCF-UHFFFAOYSA-N 465.867 3.997 0 50 JHAA CC(C)OC(=O)c1ccc(NC(=O)[C@H](Cc2ccccc2)N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@@H]45)[C@H]3C2=O)cc1 239231248 VFEYMKOGCTVGEW-ADSPCUKESA-N 498.579 3.855 0 50 JHAA Cc1ccc(C(=O)COC(=O)c2cccc(N3C(=O)[C@@H]4[C@H]5C=C[C@@H]([C@@H]6C[C@@H]56)[C@H]4C3=O)c2)cc1C 239235914 WYWSVRPYAIQZIA-QDXIBXLOSA-N 455.510 3.901 0 50 JHAA CC(C)C[C@H](C(=O)NCc1cccc(NC(=O)C2CCCC2)c1)N1C(=O)[C@@H]2CC=CC[C@H]2C1=O 248251613 JFFBEEDPVHKFCO-DNVJHFABSA-N 465.594 3.797 0 50 JHAA CCn1nc(C)c(C(=O)N2C[C@@H]3[C@@H](CC[C@H]3NC(=O)c3cccc4ncccc34)C2)c1Cl 1875326329 PXPPQTHWBOXLBB-QKYXUNIQSA-N 451.958 3.694 0 50 JHAA COc1ccc([C@@H](CC(=O)NCCc2c[nH]c3ccccc23)c2c(O)nc3ccccn3c2=O)cc1 2049251978 IRXUWYKDVDABKU-JOCHJYFZSA-N 482.540 3.771 0 50 JHAA COC(=O)c1ccc(Cl)c(NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccc(Cl)cc2)c1 1122954 MBWDIYKTPQLNRH-KRWDZBQOSA-N 457.335 3.572 0 50 JHAA COc1ccc(C)cc1S(=O)(=O)N1CCC[C@@H](C(=O)Nc2ccc(Br)cc2F)C1 2890010 JXDPGEZDVFTAAR-CQSZACIVSA-N 485.375 3.945 0 50 JHAA O=C(Oc1ccc(N(C(=O)c2ccncc2)S(=O)(=O)c2ccc(F)cc2)cc1)c1ccncc1 8439073 BKPPHNVPJAFZCW-UHFFFAOYSA-N 477.473 3.871 0 50 JHAA CCN(CC)CCNC(=O)c1cnn(-c2ncc3c(n2)-c2ccccc2CC3)c1-c1ccco1 11979886 VACSAZYFVNVYSS-UHFFFAOYSA-N 456.550 3.760 0 50 JHAA O=C(C[C@@]1(c2ccccc2F)CC(=O)N(C2CCCC2)C1=O)N(CC1CCC1)C[C@@H]1CCCO1 12159874 MAQVJHWMGOLYCM-IDISGSTGSA-N 470.585 3.963 0 50 JHAA O=C(Cn1cc(NC(=O)CCOc2ccccc2)cn1)NCCc1nc(-c2ccccc2)cs1 14991896 ALDQXEVCLKVXSX-UHFFFAOYSA-N 475.574 3.773 0 50 JHAA CN(C)CCN[C@@H]1CCc2c(sc3ncn(Cc4cccc(C(F)(F)F)c4)c(=O)c23)C1 19850488 CIWJYIULALHBJF-MRXNPFEDSA-N 450.530 3.534 0 50 JHAA COc1cc([C@@H]2[C@H]3CCCC[C@]3(O)CCN2CC(=O)NCc2ccccc2)cc(OC)c1OC 35828023 SGGYYSCWAPCMGF-RMXYQJDTSA-N 468.594 3.697 0 50 JHAA biogenic C[C@H]1CCCN(S(=O)(=O)c2ccc(C(=O)N3CCC[C@H]3c3ccc4c(c3)OCCO4)cc2)C1 241171043 KDUPSJMGWRDGGV-AVRDEDQJSA-N 470.591 3.856 0 50 JHAA Cc1cc(C(=O)N2CCC3(CC2)C[C@@H]3C(=O)N2CCN(Cc3cccc(F)c3)CC2)c(C)o1 299765211 KLKFOLHHFNBXGR-HSZRJFAPSA-N 453.558 3.622 0 50 JHAA O=S(=O)(c1ccc(F)cc1)N1C[C@@H]2[C@H](CCN2c2nc(C(F)(F)F)nc3ccccc23)C1 1775988488 JQJYJORTEKVLTL-FZKQIMNGSA-N 466.460 3.687 0 50 JHAA O=C1CCc2ccc(O)c(c2)Oc2cccc(c2)[C@@H]2CN(C(=O)c3ccc(Cn4cccn4)o3)C[C@H]2N1 1875242365 OVSMPACWKANILM-XZOQPEGZSA-N 498.539 3.693 0 50 JHAA COc1ccc(CCNC(=O)c2ccc(N(C)S(=O)(=O)c3ccc(OC)cc3)cc2)cc1 1056825 JUCCAWIEKHFMBR-UHFFFAOYSA-N 454.548 3.501 0 50 JHAA Cc1c(NC(=O)CSc2nnc(-c3cccc(Cl)c3)o2)c(=O)n(-c2ccccc2)n1C 1063476 KFNGCERQQLPGKC-UHFFFAOYSA-N 455.927 3.919 0 50 JHAA CCOC(=O)[C@H](C)Oc1ccc([C@@H]2NC(=O)NC(C)=C2C(=O)Nc2ccc(C)cc2)cc1OC 1110280 GCHJBBAVFXPJEY-AOMKIAJQSA-N 467.522 3.601 0 50 JHAA O=C(/C=C/c1ccc2c(c1)OCO2)Nc1ccc(S(=O)(=O)NCCc2ccccc2)cc1 1135646 XSHQBJUJFBCQCM-NTUHNPAUSA-N 450.516 3.588 0 50 JHAA Cc1cccc(N2CCN(C(=O)[C@H]3CC(=O)c4sc(NC(=O)CC5CCCCC5)nc4C3)CC2)n1 11784421 XPCFLXGKHHJSIO-LJQANCHMSA-N 495.649 3.849 0 50 JHAA Cc1c(CN2C(=O)c3cccc(N4CCC[C@@H](C(=O)N[C@H](C)c5cccs5)C4)c3C2=O)cnn1C 11785678 GRBUVKJMDBUDQS-SJLPKXTDSA-N 491.617 3.680 0 50 JHAA Cc1ccc(F)cc1S(=O)(=O)N(Cc1ccc(OCc2ccccn2)cc1)[C@H]1CCCCNC1=O 11791279 NPDYZBTXWKRLQW-DEOSSOPVSA-N 497.592 3.968 0 50 JHAA CN(C(=O)c1ccn(C)n1)[C@H](Cc1ccccc1)C1CCN(Cc2ccc3c(c2)CCO3)CC1 11972512 PKHZLHIXDUMKOR-AREMUKBSSA-N 458.606 3.951 0 50 JHAA CC(C)C[C@]1(C2CCN(C(=O)Cc3ccc4c(c3)OCO4)CC2)NC(=O)N(Cc2cccs2)C1=O 14878764 XQWXRJGMJPRQLH-AREMUKBSSA-N 497.617 3.795 0 50 JHAA O=C(NCc1cccc(C(F)(F)F)c1)[C@H]1CC12CCN(C(=O)CSc1ncccn1)CC2 14879232 HHFWXDVURWHMLO-QGZVFWFLSA-N 464.513 3.533 0 50 JHAA O=C(NCc1nnc(SCc2ccncc2)n1-c1ccc(F)cc1)c1ccc2c(c1)OCO2 15071195 IIPLNRPYCZBDMK-UHFFFAOYSA-N 463.494 3.752 0 50 JHAA CCOC(=O)c1ccc(N2C(=O)[C@@H](CC(=O)Nc3ccc(OCC)cc3)N(C3CC3)C2=S)cc1 15307554 RBYNPPGSXCXWGP-OAQYLSRUSA-N 481.574 3.755 0 50 JHAA COc1cc(CN2CCN(c3cccc(C)c3C)CC2)cc(I)c1O 16662856 PQVMLTNLZXEVMS-UHFFFAOYSA-N 452.336 3.944 0 50 JHAA COc1ccccc1C(=O)N(Cc1cc2cc3c(cc2nc1N(C)C)OCO3)C[C@H]1CCCO1 20209597 WDURJNIJMKPJEM-LJQANCHMSA-N 463.534 3.860 0 50 JHAA COc1ccc(CCNC(=O)[C@H](Cc2cn(C)c3ccccc23)NC(=O)OC(C)(C)C)cc1OC 253414455 XNMIUXZNDBXTFM-NRFANRHFSA-N 481.593 3.990 0 50 JHAA biogenic COC[C@H]1CCCN(Cc2ccc3c(c2)CN(C(=O)c2ccc(NC(C)=O)cc2)CCO3)C1 299769250 LCWOPKPXXXZHLT-NRFANRHFSA-N 451.567 3.538 0 50 JHAA CC(C)[C@@H]1CC[C@@H](C)CC(=O)N2C[C@H]3C[C@H](CN(Cc4cncs4)C3)[C@@H]2CCCC(=O)N1 1857740472 OVYWPJFRTRQWLY-IXTNQLDESA-N 460.688 3.923 0 50 JHAA Cc1ccc(NC(=O)COc2ccc(CCN3C(=O)N[C@H](c4cccc(O)c4)C3=O)cc2)cc1 2325879126 IWBIQEJBCYLSMK-XMMPIXPASA-N 459.502 3.554 0 50 JHAA O=S(=O)(C(=CNc1ccc(N2CCOCC2)cc1)S(=O)(=O)c1ccccc1)c1ccccc1 1114430 PNWJOBZJSDLSOU-UHFFFAOYSA-N 484.599 3.682 0 50 JHAA COc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OCc2ccc(C)cc2)cc(Br)c1O 1189336 OIOGIYSTQBKAAG-SFHVURJKSA-N 461.312 3.843 0 50 JHAA COc1ccc(I)cc1S(=O)(=O)Oc1cccc2ccc(C)nc12 6348664 LWWSCZWLUWSBPC-UHFFFAOYSA-N 455.273 3.924 0 50 JHAA COc1ccc(OC)c(CNC(=O)c2cc(NC(=O)[C@H]3CCCO3)c3c(c2)nc(C2CCC2)n3C)c1 11790373 SVFUWTUNKIYONH-HSZRJFAPSA-N 492.576 3.906 0 50 JHAA Cc1ccccc1[C@]1(CC(=O)N2CCC([C@@H](O)c3ccccc3)CC2)CC(=O)N(C2CC2)C1=O 11881904 FQQWJYAIKJLIDG-XCZPVHLTSA-N 460.574 3.516 0 50 JHAA O=C1CC[C@@](CCC(=O)N2CCN(c3ccccc3)C(=O)C2)(Cc2cccc3ccccc23)N1 11910990 ZNIHEATWXLYOEU-MUUNZHRXSA-N 455.558 3.687 0 50 JHAA COc1ccc(C[C@@]2(CCC(=O)N3CCC([C@@H](O)Cc4ccccc4)CC3)CCC(=O)N2)cc1OC 12098721 GJFIVYMUDIBHEI-OUTSHDOLSA-N 494.632 3.518 0 50 JHAA COc1cccc(C[C@@H](C2CCN(C(=O)c3cc(C(C)C)on3)CC2)N(C)C(=O)c2ccn(C)n2)c1 12211254 CBMOBTBFMIXYCS-DEOSSOPVSA-N 493.608 3.776 0 50 JHAA COc1cc2nc(N(C)C)c(CN(CCN(C)C)C(=O)Cc3ccsc3)cc2c(OC)c1OC 12219111 ODDQVNNUSLWPGY-UHFFFAOYSA-N 486.638 3.521 0 50 JHAA Cc1cccc(C(=O)N2CCC([C@]3(c4cccnc4)NC(=O)N(CCc4cccs4)C3=O)CC2)c1 12454333 NGMJQUPZEGRATN-HHHXNRCGSA-N 488.613 3.994 0 50 JHAA CC(C)(C)c1ccc(C(=O)N2CCC3(CC2)C[C@H]3C(=O)N2CCN(c3ccccn3)CC2)cc1 12573099 XYHIOQVIIQAFCG-QHCPKHFHSA-N 460.622 3.970 0 50 JHAA CCN1C(=O)N(Cc2cccc(OC)c2)C(=O)C12CCN(Cc1ccc(OC)c(C)c1OC)CC2 14531875 GHDBUAOQXRWGFA-UHFFFAOYSA-N 481.593 3.840 0 50 JHAA CC(C)CN1C[C@H](OCc2cccnc2)CN(C(=O)c2csc(-c3cccs3)n2)CC1=O 14532438 AWECMQSGFSCUIY-SFHVURJKSA-N 470.620 3.792 0 50 JHAA O=C1N(Cc2cccnc2)C(=O)C2(CCN(C3CCSCC3)CC2)N1CCc1ccccc1 14741771 AONGPDGAWZLSSK-UHFFFAOYSA-N 464.635 3.819 0 50 JHAA CC(=O)NCCNC(=O)[C@@H]1C[C@H](COc2cccc(F)c2)CN(Cc2ccc3ccccc3c2)C1 14747406 FGEBZTAOSMMRRH-WIOPSUGQSA-N 477.580 3.748 0 50 JHAA Cc1nn(C)c2nc(-c3ccco3)cc(C(=O)Nc3nc4ccc(S(C)(=O)=O)cc4s3)c12 14898401 KTQDEWZUMYHOQF-UHFFFAOYSA-N 467.532 3.802 0 50 JHAA COC(=O)c1c(OCc2cccs2)cc(=O)n2c1CCN(Cc1cccn1-c1cccnc1)CC2 20448715 FLVRZCXUSLXDLW-UHFFFAOYSA-N 490.585 3.519 0 50 JHAA Cn1cc(Cn2cnc3sc4c(c3c2=O)CC[C@@H](NCc2cccc(OC(F)(F)F)c2)C4)cn1 20777133 AHRBHPHUTQTIIP-MRXNPFEDSA-N 489.523 3.786 0 50 JHAA O=C(CN1CCC[C@@H](c2nc3ccccc3s2)C1)N(c1ccccc1)[C@H]1CCS(=O)(=O)C1 247765268 KBBXTUGVVRETPP-QUCCMNQESA-N 469.632 3.696 0 50 JHAA O=C1[C@H]2C[C@H]3C(=O)[C@H]4Cc5ccccc5C[C@H]4C(=O)[C@H]3C[C@H]2C(=O)[C@H]2Cc3ccccc3C[C@@H]12 257357008 LNNFTKWYIMYSOH-RAZBTAHCSA-N 452.550 3.611 0 50 JHAA O=C(CC1(Cn2cnnn2)CCCCC1)NC[C@@H](CN1Cc2ccccc2C1=O)c1ccccc1 1775942379 GKVGAMHCJUOKQI-QHCPKHFHSA-N 472.593 3.570 0 50 JHAA CN(C)CCN(Cc1ccc(C(F)(F)F)cc1)C(=O)NCCC(=O)N1CCc2sccc2C1 1875253552 RENKOUYFDGNQIJ-UHFFFAOYSA-N 482.572 3.815 0 50 JHAA C[C@H](C(=O)Nc1cc(Br)ccc1Sc1nnnn1C)c1ccc2c(c1)OCCO2 1875254056 BEHITYCBECZYCJ-NSHDSACASA-N 476.356 3.637 0 50 JHAA CC(C)(C)OC(=O)N1CCN(c2ncc(NC(=O)NC[C@H]3CC[C@H](c4ccccc4)O3)cn2)CC1 1875327314 VBALNBPLUMZAHR-NHCUHLMSSA-N 482.585 3.576 0 50 JHAA O=C(COC(=O)c1ccc2c(c1)C(=O)N(c1ccc(O)cc1)C2=O)c1ccc(Br)cc1 629896 HCYYVJXCKRVARK-UHFFFAOYSA-N 480.270 3.995 0 50 JHAA CCOC(=O)c1ccc(NC(=O)CN(c2ccc(OC)cc2OC)S(=O)(=O)c2ccccc2)cc1 1056732 AMXBVKCWUACXSW-UHFFFAOYSA-N 498.557 3.715 0 50 JHAA O=C(NC(=S)N1CCN(c2nc(-c3ccccc3)cs2)CC1)c1cncc(Br)c1 2852934 IRKVGBLZFBQXCH-UHFFFAOYSA-N 488.436 3.805 0 50 JHAA CCOC(=O)c1ccc(NC(=O)CCN2C(=O)S/C(=C\c3ccccc3OC)C2=O)cc1 8432980 WFDODRAUDYSODL-RGEXLXHISA-N 454.504 3.937 0 50 JHAA Cc1nc(N2CCC[C@H](N[C@@H]3CCc4ccccc43)CC2)nc2cc(S(C)(=O)=O)ccc12 11910541 UAPDACDHYWIHQF-WMZHIEFXSA-N 450.608 3.978 0 50 JHAA CC[C@]1(C2CCN(Cc3ccc(F)c(OC)c3)CC2)NC(=O)N(C[C@H]2COc3ccccc3O2)C1=O 12191189 UTMKMXBDLQIHPB-CCLHPLFOSA-N 497.567 3.587 0 50 JHAA O=C(NC1CC1)c1cn(C2CCCCC2)cc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)c1=O 12455509 UFUZNFJNUTZDIK-UHFFFAOYSA-N 483.012 3.862 0 50 JHAA CCn1nc(C(=O)N2CCN(c3ccccc3)CC2)c2c1CCN(C(=O)[C@@H]1C[C@H]1c1ccccc1)C2 14541135 RFXSENFZVODCKF-BJKOFHAPSA-N 483.616 3.554 0 50 JHAA C[C@@H](c1ccccn1)N(C)C(=O)c1cc(NC[C@H]2CC=CCC2)cc(S(=O)(=O)N(C)C)c1 14733234 GQBMQWKAOILULP-OALUTQOASA-N 456.612 3.933 0 50 JHAA COc1ccc(CCN2C(=O)N[C@](C)(C3CCN(Cc4cnn(-c5ccccc5)c4)CC3)C2=O)cc1 14878645 PYONDPWZZKQWGN-MUUNZHRXSA-N 487.604 3.646 0 50 JHAA Cc1cnc(-n2ncc(C(=O)N3CCC(N4CCOCC4)CC3)c2C(C)C)nc1-c1ccc(F)cc1 14966765 YPIOSTBHHJBOSL-UHFFFAOYSA-N 492.599 3.837 0 50 JHAA O=C(Cc1ccsc1)N1CCC2(CC1)C[C@H]2C(=O)N1CCN(C/C=C/c2ccccc2)CC1 15000501 ZPYADAXUYZJQAF-BSBODGDASA-N 463.647 3.777 0 50 JHAA O=C(C1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1)N1CCN(c2ccccc2)CC1 16026241 QUHOQONVMXHJPG-UHFFFAOYSA-N 463.603 3.589 0 50 JHAA COC(=O)[C@@H]1C[C@@H](NC(=O)c2ccc(-n3cccn3)cc2)CN1Cc1ccc2ccccc2c1 64166518 MKVFWUWWQMOPDH-NOZRDPDXSA-N 454.530 3.571 0 50 JHAA COc1ccc([C@@H]2[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]3ON2c2ccccc2)c(OC)c1OC 137922467 DNXXZHCPMYZUJT-YZUZCNPQSA-N 460.486 3.764 0 50 JHAA COC(=O)[C@@]1(Cc2ccccc2)N[C@@H](c2cccc(Cl)c2)[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]21 137972436 ZPBCZWFQBKGIHE-DFIMXKNXSA-N 488.971 3.940 0 50 JHAA CCCCN(Cn1nc(-c2cccs2)n(C[C@H]2CCCO2)c1=S)[C@H]1CCS(=O)(=O)C1 252444521 RGWPOIAXWLACFE-DLBZAZTESA-N 470.686 3.568 0 50 JHAA COC(=O)C[C@@H](CC(C)C)c1oc(CN2CCc3cc(OC)c(OC)cc3C2)cc(=O)c1O 263586654 WNZQZTHEGWJIPZ-QGZVFWFLSA-N 459.539 3.614 0 50 JHAA biogenic CC(=O)N(c1ccc(C)c(C)c1)c1nc(CN2C(=O)c3ccccc3CS2(=O)=O)cs1 748510299 XPJHBUBHFCBZAI-UHFFFAOYSA-N 455.561 3.930 0 50 JHAA O=C1CCc2cc(S(=O)(=O)N3CCCOc4cccc(c4)CC[C@@H]4CCCCN4CC3)ccc2N1 1857700523 VTGZRKMGEQNKFO-QHCPKHFHSA-N 497.661 3.832 0 50 JHAA C[C@@H](CNC(=O)[C@@H]1CCCCN1S(=O)(=O)c1ccc(Br)cc1)c1cccs1 1875354328 DNRPAHOSEVDCKQ-YOEHRIQHSA-N 471.442 3.974 0 50 JHAA COc1ccc(N(CC(=O)N2CCc3ccccc3C2)S(=O)(=O)c2ccc(C)cc2)cc1OC 670244 WNSDDPXLDWOYEU-UHFFFAOYSA-N 480.586 3.792 0 50 JHAA O=C1C[C@H](Nc2ccc(I)cc2)C(=O)N1c1ccc(Br)cc1 792667 GMWACYZHYGGOBS-AWEZNQCLSA-N 471.092 3.798 0 50 JHAA COc1cc(OC)cc(C(=O)NC(=S)Nc2ccc3nn(-c4ccc(F)cc4)nc3c2)c1 977650 MAUCRWVJVNKLRM-UHFFFAOYSA-N 451.483 3.704 0 50 JHAA Cc1nn(C)c(C)c1CNC(=O)c1ccn(COc2ccc(Cl)cc2Br)n1 2800586 NBWWFTGHARPURQ-UHFFFAOYSA-N 452.740 3.616 0 50 JHAA CCn1c(SCC(=O)Nc2ccc(I)cc2)nnc1-c1ccco1 2855949 FSYYVFPCPCLGOR-UHFFFAOYSA-N 454.293 3.893 0 50 JHAA CCOC(=O)CN1C(=O)S/C(=C/c2ccc(OCC(=O)Nc3ccccc3)c(Cl)c2)C1=O 9258969 VUMGBPPELLOKKN-WOJGMQOQSA-N 474.922 3.957 0 50 JHAA COCC(=O)Nc1cnn(-c2cccc(C(=O)N3CCC[C@H](COc4ccccc4F)C3)c2)c1 12148871 BIUBGPQFTKHDLY-SFHVURJKSA-N 466.513 3.528 0 50 JHAA CC(C)Cn1nc(C(=O)NC2CCCC2)c2c1CCN(C(=O)c1cccc(N3CCCC3=O)c1)C2 14530861 LAEPNWODDZPEHP-UHFFFAOYSA-N 477.609 3.537 0 50 JHAA O=C(NCCc1nc2cc(Cl)ccc2[nH]1)c1cn(C2CC2)cc(C(=O)NCc2ccccc2)c1=O 14994660 CAYIOGFVHBTEQU-UHFFFAOYSA-N 489.963 3.615 0 50 JHAA CCCC[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)OC 19892104 MYSZTUPVWAJMCU-XZOQPEGZSA-N 465.550 3.853 0 50 JHAA O=C(c1cccc(F)c1F)N1CCOc2ccc(CN3CCN(Cc4ccccn4)CC3)cc2C1 20598304 KYBZCGLIYJZISJ-UHFFFAOYSA-N 478.543 3.712 0 50 JHAA CCOC(=O)N[C@@H](C(=O)c1ccc(C)cc1)N(Cc1ccc(Cl)cc1)[C@@H]1CCS(=O)(=O)C1 227154675 QLCLOQAMBKPECF-IFMALSPDSA-N 478.998 3.593 0 50 JHAA CCOc1ccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@@H]5[C@H]6CC[C@@H](C6)[C@H]5C4=O)cc3)CC2=O)cc1 238997256 ACSUSBRSRKQLKL-GEQRKYNNSA-N 488.540 3.579 0 50 JHAA O=C(O)CCC(=O)N1CC(=O)Nc2ccc(Br)cc2[C@@H]1c1cccc(Cl)c1 239762521 CLVVSDJXAFALDW-IBGZPJMESA-N 451.704 3.837 0 50 JHAA C[C@@H]1[C@@H](N(Cc2c(F)cccc2Cl)C(=O)Cn2cnc3c(cnn3C)c2=O)CCC[C@H]1C 248068737 WVZOQVWVTAXIQR-SIFCLUCFSA-N 459.953 3.776 0 50 JHAA COc1ccc2[nH]c3c(c2c1)CCC[C@@H]3NC(=O)Cn1ccc2c(NS(C)(=O)=O)cccc21 252495203 ONHSROFASGPOIV-NRFANRHFSA-N 466.563 3.697 0 50 JHAA COc1ccc([C@@H](CC(=O)NCc2ccc3c(c2)OCO3)c2c(O)c3ccccc3oc2=O)cc1O 253471169 NILGZPYBEPMKHH-GOSISDBHSA-N 489.480 3.780 0 50 JHAA O=C(O)c1ccc2c([C@H](C(=O)O)N3C[C@H]4C[C@H](C3)c3cccc(=O)n3C4)cn(Cc3ccccc3)c2c1 263585419 IIVBCPOIAKZRNP-YOPMBXEFSA-N 497.551 3.795 0 50 JHAA biogenic COc1ccc2cc1OCCCCN(C(=O)c1c[nH]c(=O)cn1)CCc1c([nH]c3ccccc13)C2 1857707641 XEAMIFKFWOTBDT-UHFFFAOYSA-N 472.545 3.708 0 50 JHAA C[C@@H](c1ccccc1)N1C[C@@H](C(=O)NS(=O)(=O)c2ccc(Br)cc2Cl)CC1=O 2325819423 DNJGZONRPLCXKD-JSGCOSHPSA-N 485.787 3.517 0 50 JHAA CCN(CC)S(=O)(=O)c1ccc(NC(=S)NC(=O)c2ccccc2Br)cc1 675566 NMKDSBFSVUETKY-UHFFFAOYSA-N 470.414 3.606 0 50 JHAA COC(=O)c1ccccc1NC(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(Cl)cc1 1121981 UHAWGAQISDDEJS-UHFFFAOYSA-N 458.923 3.961 0 50 JHAA Cc1ccc(Cn2cc(-n3c(S)nnc3CCn3nc(C)c(Br)c3C)cn2)cc1 2808583 AIFDITQWKNIVQB-UHFFFAOYSA-N 472.416 3.928 0 50 JHAA CCOC(=O)C1=C(c2ccccc2)NC(=O)N[C@H]1c1cc(Br)cc(OC)c1OC 2878317 MBXFDFBWRWSYGB-SFHVURJKSA-N 461.312 3.795 0 50 JHAA COCCN1C(=O)C[C@@](CC(=O)N(C)Cc2cccc3ccccc23)(c2ccccc2F)C1=O 11788892 KPFWQMDQNNWNAK-MHZLTWQESA-N 462.521 3.671 0 50 JHAA CN(C(=O)c1cccs1)[C@@H](Cc1ccccc1)C1CCN(C(=O)c2ccc3c(c2)no[n+]3[O-])CC1 11983314 PJYRIBSPTGRWHB-QHCPKHFHSA-N 490.585 3.758 0 50 JHAA Cc1cn2cc(CNC(=O)c3ccc(CN4CCC(c5ccccc5)CC4)[nH]c3=O)nc2s1 12150838 RXZDARZSSMNJME-UHFFFAOYSA-N 461.591 3.702 0 50 JHAA COc1ccc(CC(=O)NC[C@H]2CCC3(CCN(Cc4ccccc4C)CC3)O2)cc1OC 12456916 GLZYSHOMEPIGRL-HSZRJFAPSA-N 452.595 3.885 0 50 JHAA CCOC(=O)c1sc(N(CC)C(=O)c2cnn3c(-c4cnn(CC)c4C)ccnc23)nc1C 13644623 WENQKRYMANPLJF-UHFFFAOYSA-N 467.555 3.529 0 50 JHAA COc1ccc(CN2C(=O)N(CC(C)C)C3(CCN(C4CCN(C(C)C)CC4)CC3)C2=O)cc1 14532932 BYHPYYAKWPIZAK-UHFFFAOYSA-N 470.658 3.823 0 50 JHAA COCCN1C(=O)N(CCc2ccccc2)C2(CCN(Cc3cccc4cccnc34)CC2)C1=O 14741406 QHAWSELGNPJRET-UHFFFAOYSA-N 472.589 3.723 0 50 JHAA COCC(=O)Nc1cccc(-c2nc(CNC(=O)c3cc(-c4ccc(OC)cc4)n[nH]3)c(C)o2)c1 14997101 FHGLBECINNVLGX-UHFFFAOYSA-N 475.505 3.564 0 50 JHAA COC(=O)c1c(OCCc2cccs2)cc(=O)n2c1CCN(Cc1cc(OC)ccc1F)CC2 19838077 YMTDUXAGKNZREW-UHFFFAOYSA-N 486.565 3.524 0 50 JHAA COc1cc(OC)cc(C(=O)N(Cc2cccc(OCCN3CCOCC3)c2)Cc2ccccn2)c1 20910993 FNVQVVCIYWWBRK-UHFFFAOYSA-N 491.588 3.652 0 50 JHAA O=C1[C@@H]2[C@H](C(=O)N1c1ccc(F)cc1)[C@H]1C[C@@H]2[C@H]2[C@H]1Sc1[nH]c(=O)sc1[C@H]2c1ccccc1O 238881701 BBNFSWHWBFQHPY-VYWDLEIRSA-N 494.569 3.959 0 50 JHAA O=C(Nc1ccc(Cl)cc1)C1CCN(C(=O)c2nnn3c2CO[C@@H](c2ccc(F)cc2)C3)CC1 263617168 MKXDUVZTEWZART-OAQYLSRUSA-N 483.931 3.833 0 50 JHAA O=C(NC1CCN(Cc2nnn3c2CO[C@@H](c2ccc(F)cc2)C3)CC1)c1cccc2[nH]ccc12 263618602 UOXZXKITFFHXLT-RUZDIDTESA-N 474.540 3.564 0 50 JHAA Cc1c(C(=O)N2CCCNC(=O)CC[C@@H](c3ccccc3)CCNC(=O)C2)[nH]c2c(F)cccc12 1875240095 HYJYEXWDYCAXNS-HXUWFJFHSA-N 478.568 3.648 0 50 JHAA Cc1ccc(S(C)(=O)=O)cc1NC(=O)NCC[C@H]1CN(c2ncnc3n[nH]cc23)c2ccccc21 1875288205 SCQZIQNTSOHUJY-INIZCTEOSA-N 491.577 3.512 0 50 JHAA CC(C)C[C@H](C(=O)N1CCC(S(=O)(=O)c2ccccc2)CC1)N1Cc2ccccc2C1=O 1875315262 NASZFOBNVUBQHN-HSZRJFAPSA-N 454.592 3.522 0 50 JHAA O=C(NCCCc1ccccc1Br)c1cnc[nH]c1=NCc1cc(C(F)F)on1 1875356880 XQPCZOVHXJVDEE-UHFFFAOYSA-N 466.286 3.561 0 50 JHAA Cc1cc(C)c(C)c(S(=O)(=O)Nc2ccccc2C(=O)N2CCC[C@H](c3cc[nH]c(=N)n3)C2)c1C 1875382516 DZBULBROCOIFRG-FQEVSTJZSA-N 493.633 3.943 0 50 JHAA Cc1cc(Br)cc(C)c1N1CCC[C@@H](NC(=O)[C@H](Cc2ccccc2)n2cnnn2)C1 2325829972 XCHNYSPCVDRMIZ-RTWAWAEBSA-N 483.414 3.621 0 50 JHAA CCc1ccc(N(CC(=O)Nc2ccc(I)cc2C)S(C)(=O)=O)cc1 982580 OWWQIWKJEBEPAX-UHFFFAOYSA-N 472.348 3.567 0 50 JHAA CS(=O)(=O)N(CC(=O)Nc1ccc2c(c1)OCCO2)c1cc(C(F)(F)F)ccc1Cl 1137879 MPXORIBZXADJMT-UHFFFAOYSA-N 464.849 3.535 0 50 JHAA Cc1ccc(Cn2cc(-n3c(S)nnc3Cn3nc(C)c(Br)c3C)cn2)cc1 2808198 CVRNTTJFGMXDBP-UHFFFAOYSA-N 458.389 3.733 0 50 JHAA CCN(CC)S(=O)(=O)c1ccc(OC)c(NS(=O)(=O)c2cc(Cl)ccc2Cl)c1 9435145 HQTQJHFXDAVBBO-UHFFFAOYSA-N 467.396 3.833 0 50 JHAA O=C1NCCCC[C@@H]1N(Cc1cccc(OCCc2ccsc2)c1)C(=O)c1cnn2cccnc12 11782299 FDNCIMVCRIXFAC-QHCPKHFHSA-N 489.601 3.723 0 50 JHAA CC[C@@]1(C2CCN(Cc3ccc(OC)cc3)CC2)NC(=O)N(Cc2ccc3c(c2)OCO3)C1=O 11880586 KPHDGUFQZVLZNV-SANMLTNESA-N 465.550 3.537 0 50 JHAA Cc1ccc(CN(C)C(=O)C[C@@]2(c3ccccc3C)CC(=O)N(Cc3cccnc3)C2=O)cc1 11912374 FXFMNPLFRQHGQB-NDEPHWFRSA-N 455.558 3.944 0 50 JHAA CCOc1ccccc1N1CCN([C@H]2CCc3c(c(C(=O)N4CCCCC4)nn3CC)C2)CC1 14537300 WRFMKRYWTXCGNI-NRFANRHFSA-N 465.642 3.607 0 50 JHAA COCCCN1C(=O)N(Cc2ccc(OC)cc2)C(=O)C12CCN(C[C@@H]1CC=CCC1)CC2 14751697 XGMACVATOUSSSV-OAQYLSRUSA-N 455.599 3.687 0 50 JHAA CCC[C@]1(C2CCN(C(=O)[C@@H](C)Oc3ccccc3)CC2)NC(=O)N(Cc2ccco2)C1=O 14879289 SJCOKVPLKGWLBP-IQGLISFBSA-N 453.539 3.576 0 50 JHAA COc1cc(CN2CCN(c3cccc4c3C(=O)N(Cc3ccccc3F)C4=O)CC2)cc(OC)c1 14994338 OYXZRECXRUSWRP-UHFFFAOYSA-N 489.547 3.961 0 50 JHAA Cn1c(SCC(=O)NC[C@@H]2CCCO2)nnc1-c1ccc(NC(=O)/C=C/c2ccccc2)cc1 16192643 SEQXKHBRBXINFO-PBAKHKOTSA-N 477.590 3.521 0 50 JHAA COc1ccc(C(=O)N[C@H](c2nnc3n2CCN(C/C(C)=C/c2ccco2)CC3)C(C)C)cc1 64053750 JLMGAJOSUUMFDV-LULQDDRCSA-N 463.582 3.968 0 50 JHAA O=C(NCCc1ccccc1)[C@@H]1C[C@H](n2cnnn2)CN1Cc1ccc(-c2ccc(Cl)cc2)o1 67674923 HRMNHPLSYGSKOB-GMAHTHKFSA-N 476.968 3.761 0 50 JHAA O=C(Oc1ccc(Br)cc1)[C@@H](Cc1ccccc1)N1C(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@H]2C1=O 101524205 LZWHZLYVMMOVQN-ZNRKGROKSA-N 468.347 3.997 0 50 JHAA CCOC(=O)c1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@H](c4ccc(OC)cc4)[C@H]3C2=O)cc1 238882029 BVKWTDPJMPEXCZ-WXFUMESZSA-N 472.497 3.923 0 50 JHAA CC[C@H](C)[C@H](Nc1ccc2c(cc1=O)[C@@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2)C(=O)O 253370845 WZRGFZBZIASXGQ-ULNAFTNLSA-N 498.576 3.774 0 50 JHAA COc1ccc([C@H](CC(=O)NC[C@@H](c2ccco2)N(C)C)c2cc3c(cc2O)OCO3)cc1 824654088 HKJGCYQOWUUCPQ-ICSRJNTNSA-N 452.507 3.664 0 50 JHAA biogenic COc1ccc([C@H](CNC(=O)CC[C@H]2NC(=O)c3ccccc3NC2=O)c2c[nH]c3ccccc23)cc1 886025361 IZOQMVDCLMTZBW-BKMJKUGQSA-N 496.567 3.956 0 50 JHAA CCOc1cc(/C=c2/s/c(=C\C(=O)c3ccc(Cl)cc3)nc2O)cc(Br)c1O 1875264471 IROBXQMJUCIWSK-XXGRXQMWSA-N 480.767 3.861 0 50 JHAA COCCn1ncc2ccc(NC(=O)NCC[C@H]3CN(c4ncnc5n[nH]cc45)c4ccccc43)cc21 1875288192 QTSQVLXJYHJFQD-SFHVURJKSA-N 497.563 3.796 0 50 JHAA CCN(CC)CCN(Cc1ccccc1)C(=O)[C@H](C)n1cc(-c2cccc(CC(=O)O)c2)nn1 1875355280 GBPHZJOCNSQIRP-FQEVSTJZSA-N 463.582 3.504 0 50 JHAA C[C@H](c1ccccc1)N1C[C@H](C(=O)NS(=O)(=O)c2ccc(Br)cc2Cl)CC1=O 2325819425 DNJGZONRPLCXKD-TZMCWYRMSA-N 485.787 3.517 0 50 JHAA Cc1c(Cl)cccc1C(=O)N1CCC[C@@]2(CCN(C(=O)c3ccc4c(c3)CNC4=O)C2)C1 2325901675 SNJQBAFXQPAJBL-RUZDIDTESA-N 451.954 3.660 0 50 JHAA CCOC(=O)c1sc(NC(=O)c2nn(CC)cc2Br)c(C(=O)OCC)c1C 649211 ZTRKZAQWVUUGMP-UHFFFAOYSA-N 458.334 3.641 0 50 JHAA COc1cc2nc(-c3ccc4c(c3)C(=O)N(c3ccccc3OC)C4=O)oc(=O)c2cc1OC 705575 SJVSURJSSCJSBL-UHFFFAOYSA-N 458.426 3.681 0 50 JHAA CCN1C(=O)[C@@H](CC(=O)Nc2cccc(Cl)c2)N(Cc2ccc(OC)c(OC)c2)C1=S 1122930 YXMCWRNWUJQQGL-QGZVFWFLSA-N 461.971 3.704 0 50 JHAA O=C(CN(c1cccc(Cl)c1)S(=O)(=O)c1ccc(Cl)cc1)NCc1ccncc1 1128080 FGIYWMWULPKRMY-UHFFFAOYSA-N 450.347 3.900 0 50 JHAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(C)cc3)c(=O)n2[C@H]1c1ccc(Cl)cc1 2262068 RIDQZAVLPVLPQE-FNGUVFISSA-N 452.963 3.760 0 50 JHAA CCOC(=O)C1=C(C)N=C2SCCC(=O)N2[C@H]1c1ccc(I)cc1 2508875 VWOFLUSJSLOCFR-HNNXBMFYSA-N 456.305 3.505 0 50 JHAA COc1ccc(CCNC(=O)CN(c2cccc(OC)c2)S(=O)(=O)c2ccc(C)cc2)cc1 2985204 QTSGEOKGLWJZDL-UHFFFAOYSA-N 468.575 3.566 0 50 JHAA CC[C@H]1CCCCN1C(=O)C[C@@]1(c2ccccc2)CC(=O)N(Cc2ccc3c(c2)OCO3)C1=O 11868827 TXJBSRORARIZJL-IDISGSTGSA-N 462.546 3.793 0 50 JHAA COc1cccc(CO[C@H]2CN(Cc3cccc(OC)c3)CC(=O)N(Cc3ccccn3)C2)c1 14530978 QFMLAMQVDVFLJR-SANMLTNESA-N 461.562 3.529 0 50 JHAA Cc1nc(CN2C[C@@H](OCc3ccncc3)CN(Cc3ccc(F)cc3F)CC2=O)cs1 14746545 AJTHAIDSKSJDKZ-NRFANRHFSA-N 458.534 3.555 0 50 JHAA COc1ccccc1CCNC(=O)Cc1ccc(N2CCC(N3CCSCC3)CC2)cc1 14888672 HOHJMWPAKYTDCK-UHFFFAOYSA-N 453.652 3.614 0 50 JHAA COc1cc2nc(N(C)C)c(CN(CCN(C)C)C(=O)c3ccccc3F)cc2c(OC)c1OC 14962235 BMRDVRKVKWBFJM-UHFFFAOYSA-N 484.572 3.670 0 50 JHAA O=c1c2c3c(sc2ncn1CCn1ccnc1)C[C@@H](NCc1ccccc1OC(F)(F)F)CC3 15071289 TUOODROOWMHDIZ-INIZCTEOSA-N 489.523 3.900 0 50 JHAA CCOC(=O)c1[nH]c(/C=C/Cc2[nH]c(C(=O)OCC)c(C)c2C(=O)OCC)c(C(=O)OCC)c1C 25763615 MDHIPKWJMQSJDA-VAWYXSNFSA-N 488.537 3.922 0 50 JHAA COC(=O)c1ccc(N2CCN(Cc3nc(-c4cccc(OC)c4OC)oc3C)CC2)cc1 55271688 PKLFXPZSVYETIT-UHFFFAOYSA-N 451.523 3.776 0 50 JHAA CS(=O)(=O)Nc1cccc2c1CCN(C(=O)Nc1cccc(COCc3ccco3)c1)C2 225514242 ZAOJZHQENUJYCZ-UHFFFAOYSA-N 455.536 3.958 0 50 JHAA O=C1[C@H]2[C@@H](c3ccncc3)N(c3ccccc3)O[C@H]2C(=O)N1c1ccc(Br)cc1 230007629 VHGXZBAMWQAXLX-XUVXKRRUSA-N 450.292 3.895 0 50 JHAA COC(=O)[C@H](NC(=O)[C@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](NC(=O)OC(C)(C)C)C(C)C)[C@@H](C)O 239274816 ASEWXONIIXNJBD-ABJLESROSA-N 732.875 3.608 0 50 JHAA O=C(COC(=O)[C@H](Cc1ccccc1)N1C(=O)[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@@H]34)[C@H]2C1=O)c1ccc(Cl)cc1 239433175 XHRQGGIIPBOCPF-RYAQRBBLSA-N 489.955 3.730 0 50 JHAA CN1CCCOc2cccc(c2)[C@@H]2N(Cc3cccc(O)c3)CC[C@]23C(=O)N(CC1=O)c1ccccc13 952865639 UMCOCLFVYAJUTD-MFMCTBQISA-N 497.595 3.865 0 50 JHAA COc1ccc([C@H]2C[C@@H](C(F)(F)F)n3nc(C(=O)NCc4cnn(C)c4C)cc3N2)cc1OC 647126 OHRWYZABZUIPQG-BEFAXECRSA-N 478.475 3.533 0 50 JHAA COc1ccc(-c2cc(C(F)(F)F)nc(SCC(=O)N(C)Cc3cnn(C)c3)n2)cc1OC 920007 IGUFPVQSSIYIIA-UHFFFAOYSA-N 481.500 3.664 0 50 JHAA O=C(NCCCCCCNC(=O)c1cc2ccccc2oc1=O)c1cc2ccccc2oc1=O 2472063 QFZMRUJJVOEYDD-UHFFFAOYSA-N 460.486 3.620 0 50 JHAA COc1ccc(S(=O)(=O)Oc2ccc(/C=C3/N=C(c4ccccc4F)OC3=O)cc2OC)cc1 2823479 KRRWIOBJSAHNQH-DEDYPNTBSA-N 483.473 3.955 0 50 JHAA COc1ccc(CN2CCN(c3cccc4c3C(=O)N(Cc3cccc(F)c3)C4=O)CC2)cc1O 11791126 ZGFMCHPFFOJFTN-UHFFFAOYSA-N 475.520 3.658 0 50 JHAA COc1ccc2c(c1)CCc1cnc(-n3ncc(C(=O)NC[C@@H]4CCCN5CCCC[C@H]45)c3C)nc1-2 12027970 MMVUXQUVMZJUEV-NBGIEHNGSA-N 486.620 3.739 0 50 JHAA COc1ccc(CCN2C(=O)CC[C@@H]3CN(C(=O)/C=C/c4cccs4)CC[C@@H]32)cc1OC 15009243 QSEZEMMZLFSGRF-KZMVESELSA-N 454.592 3.861 0 50 JHAA CCCN1CCC(N2C[C@@H](NCc3ccccc3C(F)(F)F)C[C@H]2C(=O)NC(C)C)CC1 23340611 MYFJHCJBAWWDCB-UGKGYDQZSA-N 454.581 3.637 0 50 JHAA O=C(N[C@@H](CCCCNC(=O)C(F)(F)F)C(=O)O)OCC1c2ccccc2-c2ccccc21 34781584 ZVLMWTPNDXNXSZ-IBGZPJMESA-N 464.440 3.827 0 50 JHAA biogenic,in-vitro O=C(COC(=O)[C@H](Cc1ccccc1)N1C(=O)[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@H]34)[C@H]2C1=O)c1ccc(Br)cc1 239302490 FITCIPJZJXFNSV-LTZOZSNBSA-N 534.406 3.839 0 50 JHAA CCCS(=O)(=O)c1nc(S(=O)(=O)c2ccc(C)cc2)c(NCc2ccc(O)c(OC)c2)s1 1857800218 KHYFMXWJKJJLQR-UHFFFAOYSA-N 496.632 3.794 0 50 JHAA CCCS(=O)(=O)Nc1ccc(S(=O)(=O)N(Cc2ccsc2)c2cccnc2)c(OC)c1 1875309368 LZDKSIHRRXBDCG-UHFFFAOYSA-N 481.621 3.699 0 50 JHAA Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2F)CC(=O)Nc2ccccc2F)cc1 1136334 LGOSTRGGVAQHOG-UHFFFAOYSA-N 473.501 3.541 0 50 JHAA CCOC(=O)[C@@H](C)N1C(=O)S/C(=C/c2cc(Cl)c(OCC(=O)O)c(Br)c2)C1=O 8395961 UMRMDPCIMHJTGG-OPYOOOJUSA-N 492.731 3.554 0 50 JHAA COc1ccc(CNC(=O)CC[C@H]2CCCN(Cc3nc4ccccc4n3C)C2)c(OC)c1 11820082 YHLJGRGOBBLVFQ-LJQANCHMSA-N 450.583 3.899 0 50 JHAA CC(C)Oc1ccc(/C=C(/NC(=O)c2ccc(Br)o2)C(=O)NCCCC(=O)O)cc1 12382745 JMSQCMCLDLTGBP-FOWTUZBSSA-N 479.327 3.581 0 50 JHAA COC(=O)[C@@H]1CCCCN1C(=O)c1sc2ncnc(NCCc3ccc(OC)c(OC)c3)c2c1C 12470324 YXRBDCBWQQRHRL-KRWDZBQOSA-N 498.605 3.839 0 50 JHAA CC[C@H](C)C(=O)Nc1c(C(=O)OC)n(C[C@H]2CCCO2)c2ncc(N[C@@H](C)C(C)(C)O)cc12 14543722 XSMXIMGCGAPBFK-YQQAZPJKSA-N 460.575 3.558 0 50 JHAA COCC(=O)Nc1c(C(=O)OC)n(CCCc2ccccc2)c2ncc(NC3CCOCC3)cc12 14743829 OOIPVTZGUCSXGU-UHFFFAOYSA-N 480.565 3.632 0 50 JHAA COc1ccc(CCN2C(=O)N(C)C(=O)C23CCN(Cc2cc4c(cc2Cl)OCO4)CC3)cc1 14748493 FIKWVRKTBHBXJZ-UHFFFAOYSA-N 485.968 3.549 0 50 JHAA COC(=O)c1c(S(=O)(=O)Nc2ccc(Cl)cc2)sc2c1CCN(C(=O)CC(C)C)C2 14993380 ZYQSUHMVAWHIKY-UHFFFAOYSA-N 471.000 3.920 0 50 JHAA C[C@H](Sc1nc2sc3c(c2c(=O)[nH]1)CCCC3)C(=O)N1CCN(c2ccccc2)CC1 16074074 GGTFWZFMFZWCQW-HNNXBMFYSA-N 454.621 3.693 0 50 JHAA O=C(O)CCC/C=C\C[C@H]1C(=O)C[C@H](O)[C@@H]1/C=C/[C@H](O)COc1cccc(C(F)(F)F)c1 27641665 WWMXHYUXIKWXSR-KJUKQSBSSA-N 456.457 3.769 0 50 JHAA in-vitro O=C1[C@H]2[C@@H](c3ccc(Br)cc3)N3CCCN3[C@H]2C(=O)N1c1ccc(Br)cc1 138563742 SRCXNUZLSXTUNZ-RCCFBDPRSA-N 491.183 3.747 0 50 JHAA O=C(Nc1cc(Br)cc(-c2nn[nH]n2)c1)[C@@H]1CCN(c2ccc(Cl)c(Cl)c2)C1=O 1875330185 RKFKQMGJOBKSMN-ZDUSSCGKSA-N 496.152 3.928 0 50 JHAA COc1cc(NCc2ccc(OCCN3CCOCC3)c(Cl)c2)ccc1OCCN(C)C 2325759399 GSBRGDHMQGTDAX-UHFFFAOYSA-N 464.006 3.612 0 50 JHAA CN(C)C[C@H]1CCn2c(c(C3=C(c4cn(C)c5ccccc45)C(=O)NC3=O)c3ccccc32)C1 591953 FXGHOAZJQNLNFD-KRWDZBQOSA-N 452.558 3.824 0 50 JHAA investigational O=C(CN(CCc1ccccc1)S(=O)(=O)c1ccc(Cl)cc1)Nc1ccc2c(c1)OCO2 654424 CFKCRIAKWWKFBJ-UHFFFAOYSA-N 472.950 3.941 0 50 JHAA COC(=O)c1ccccc1N1C(=O)[C@H]2[C@H](C1=O)C1c3ccccc3C2(C(C)=O)c2ccccc21 854653 HUOLNASTBIWFED-MSRUFZRRSA-N 451.478 3.613 0 50 JHAA COc1ccc(C)cc1NC(=O)CN(Cc1ccccc1)S(=O)(=O)c1ccc(OC)c(OC)c1 857053 KRYOSIYBGAMPRJ-UHFFFAOYSA-N 484.574 3.850 0 50 JHAA O=C(CNS(=O)(=O)c1ccccc1)OCc1ccc(C(=O)Oc2ccc(Cl)cc2)cc1 2869002 UWPZYYJYOWNCMJ-UHFFFAOYSA-N 459.907 3.581 0 50 JHAA CO[C@H](C(=O)N1CCC([C@H](Cc2ccccc2)N(C)C(=O)Cn2cccn2)CC1)c1ccccc1 12167650 NLVAHCQNDGANHO-BDYUSTAISA-N 474.605 3.579 0 50 JHAA CCN1C(=O)N(C2Cc3ccccc3C2)C(=O)C12CCN(C[C@@H](C)Cc1ccc3c(c1)OCO3)CC2 14540835 HNDBRECFVGGGDG-FQEVSTJZSA-N 489.616 3.880 0 50 JHAA Cc1nc(C(=O)N2CCc3c(c(C(=O)N4CCCCC4)nn3CCCc3cccnc3)C2)cs1 14746422 KNTWEBZCNIJMOZ-UHFFFAOYSA-N 478.622 3.500 0 50 JHAA COCC(=O)N(C)[C@H](Cc1ccc(F)cc1)C1CCN(C(=O)CSc2ccccc2)CC1 14963874 QVMOSAQNKZMPNI-HSZRJFAPSA-N 458.599 3.873 0 50 JHAA Cc1nn(C(F)F)c(C)c1S(=O)(=O)N1CCN(Cc2c(Cl)cccc2Cl)CC1 20044967 PFGBBJFFABMFOP-UHFFFAOYSA-N 453.342 3.708 0 50 JHAA CCC[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(C)=O 98052520 AUQBNOXQYSNYAH-RJGXRXQPSA-N 475.630 3.732 0 50 JHAA in-vitro O=C1[C@H]2C[C@H]3C(=O)[C@@H]4Cc5ccccc5C[C@@H]4C(=O)[C@@H]3C[C@@H]2C(=O)[C@@H]2Cc3ccccc3C[C@H]12 257357009 LNNFTKWYIMYSOH-ZKIMBZLRSA-N 452.550 3.611 0 50 JHAA CCC(CC)C(=O)N1CCc2c(sc(S(=O)(=O)NCc3ccc(Cl)cc3)c2C(=O)OC)C1 299764271 RDYVPKTVYQMHCK-UHFFFAOYSA-N 499.054 3.988 0 50 JHAA COc1ccc2c(c1)c(C(=O)N1CCCCN[C@@H](c3ccccc3)CC(=O)NCCC1)c(C)n2C 2356162850 RNDYQUZDNWQYQP-XMMPIXPASA-N 476.621 3.959 0 50 JHAA Cc1ccc(S(=O)(=O)n2c(=O)n(S(=O)(=O)c3ccc(C)cc3C)c3ccccc32)c(C)c1 645660 UZZJDVAEDKVRFH-UHFFFAOYSA-N 470.572 3.511 0 50 JHAA Cc1cccc(NC(=O)c2cc(NC(=O)[C@@H]3CC=CC[C@H]3C(=O)O)ccc2N2CCOCC2)c1 1123864 ACWYHAKFRZJNKM-NHCUHLMSSA-N 463.534 3.689 0 50 JHAA CCOc1ccc(NC(=O)CSc2nnc([C@@H](C)NC(=O)c3cccc(C)c3)n2C)cc1 1148181 AXESCPKJWIAHBT-MRXNPFEDSA-N 453.568 3.744 0 50 JHAA Cc1ccc(Cn2cc(-n3c(S)nnc3[C@@H]3CCCN(S(=O)(=O)c4ccccc4)C3)cn2)cc1 2808383 YIHKMSRAVYRZFS-HXUWFJFHSA-N 494.646 3.678 0 50 JHAA CS(=O)(=O)N(CC(=O)NCCSCc1c(Cl)cccc1Cl)c1ccc(F)cc1 2813303 NMYXRDQFXSJHFU-UHFFFAOYSA-N 465.399 3.948 0 50 JHAA COc1ccccc1N1CCN(C(=O)c2ccccc2N(C)S(=O)(=O)c2ccc(C)cc2)CC1 2858728 PFZNSIATPJOGMT-UHFFFAOYSA-N 479.602 3.791 0 50 JHAA O=C(N[C@H](Cc1ccccc1)C(=O)O)/C(=C\c1ccco1)NC(=O)c1ccccc1Br 8687575 ZUEXLARNEGCILM-IAERKFLBSA-N 483.318 3.625 0 50 JHAA CCCCNC(=O)c1cn(C2CCCCC2)cc(C(=O)N2CCN(c3ccccc3)CC2)c1=O 11782807 MQIHGAXWJLSYPA-UHFFFAOYSA-N 464.610 3.846 0 50 JHAA COc1cc(OC)c(OC)cc1CN1CCC([C@]2(CCCc3ccccc3)NC(=O)NC2=O)CC1 11783743 YPYDVPVCKLXZCZ-MHZLTWQESA-N 481.593 3.526 0 50 JHAA C[C@H](Cc1ccc2c(c1)OCO2)CN1CCC([C@]2(CCc3ccccc3)NC(=O)NC2=O)CC1 12164200 HRHTYKSOMJNTEB-WINIVTDRSA-N 463.578 3.517 0 50 JHAA COC(=O)c1c(NC(=O)c2ccccc2)c2cc(N[C@@H](C)C(C)(C)O)cnc2n1C[C@@H]1CCCO1 14541561 XQTVAFWYAFGDCJ-LPHOPBHVSA-N 480.565 3.826 0 50 JHAA O=C(c1ccc(F)c(F)c1)N1CCC([C@@]2(c3cccnc3)NC(=O)N(Cc3ccsc3)C2=O)CC1 14882414 RDBYMOWUUYSJLE-VWLOTQADSA-N 496.539 3.921 0 50 JHAA Cc1ncsc1CCC(=O)NCc1nc(-c2cccc(NC(=O)[C@H]3CCCN(C)C3)c2)oc1C 15003093 ONJWXVXBPXOGBJ-IBGZPJMESA-N 481.622 3.944 0 50 JHAA CS(=O)(=O)N(CC(=O)N1CCN(c2ccccc2F)CC1)c1ccc(OCc2ccccc2)cc1 16248284 ZMJDETQVEPDYBO-UHFFFAOYSA-N 497.592 3.520 0 50 JHAA Cc1ccc(S(=O)(=O)N(CC(=O)N2CCN(Cc3ccccc3)CC2)c2ccccc2F)cc1 19794907 DLDRGZMJEPRBQE-UHFFFAOYSA-N 481.593 3.674 0 50 JHAA COC(=O)[C@@H]1C[C@@H](NC(=O)c2cccc(-c3ccc(F)cc3)c2)CN1Cc1ccc(OC)c(O)c1 64058486 PRJJPWJMTNGPBD-PKTZIBPZSA-N 478.520 3.753 0 50 JHAA O=C(COC(=O)C1CCC(N2C(=O)[C@H]3[C@H]4C=C[C@H]([C@H]3C2=O)[C@@H]2C[C@@H]42)CC1)c1ccc(Cl)cc1 239415430 ULPMKBURUDFFBO-QUSCKAOESA-N 467.949 3.678 0 50 JHAA Cc1ccc(C)c(C(=O)COC(=O)c2ccccc2N2C(=O)[C@H]3[C@H]4C=C[C@@H]([C@H]5C[C@H]54)[C@H]3C2=O)c1 239433939 YTYVWKQNBOUIQA-OSSQUUFRSA-N 455.510 3.901 0 50 JHAA COc1ccc2cc([C@@H]3CC(=O)Oc4ccc(C(=O)c5ccccc5)c(O)c43)c(=O)n(C)c2c1 253412686 RSQZSZGXQMCFSG-IBGZPJMESA-N 455.466 3.925 0 50 JHAA biogenic COc1ccc([C@H](CC(=O)NCCc2nnc3ccccn23)c2ccc3cccnc3c2O)cc1 1776111527 CQZNKNCHUXGAOA-QFIPXVFZSA-N 467.529 3.873 0 50 JHAA O=C(c1ccc(S(=O)(=O)N2CCCCCC2)cc1)N1CCN(c2cccc(Cl)c2)CC1 1129584 JJKNKMRYSNDKAH-UHFFFAOYSA-N 462.015 3.867 0 50 JHAA CCOC(=O)CCC(=O)Nc1ccc(Cc2ccc(NC(=O)CCC(=O)OCC)cc2)cc1 9979884 OQQHHGFOBOHUFH-UHFFFAOYSA-N 454.523 3.841 0 50 JHAA Cc1nc2cc(NS(C)(=O)=O)cc(C(=O)N[C@H](C)CCCC(C)(C)O)c2n1Cc1ccccc1 11784612 QHEWFBUSRMZGSA-QGZVFWFLSA-N 486.638 3.824 0 50 JHAA O=C1N[C@H](C(=O)N2CCC3(CC2)C[C@@H]3C(=O)NCCC(c2ccccc2)c2ccccc2)CS1 12052602 JSDLTLBJYOJJAO-PKTZIBPZSA-N 477.630 3.779 0 50 JHAA COC(=O)c1c(OC[C@H]2CCCN(C)C2)cc(=O)n2c1CCN(Cc1cc3ccccc3s1)CC2 12155021 MROWTVBVHZURCZ-IBGZPJMESA-N 495.645 3.629 0 50 JHAA C[C@@H](Cc1ccc2c(c1)OCO2)CN1CCC2(CC1)C[C@H]2C(=O)NCCc1nc2ccccc2n1C 12242579 UGEMCZGDBJGXKP-UNMCSNQZSA-N 488.632 3.942 0 50 JHAA COCCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(C(C)C)cc3)c(=O)n2[C@H]1c1cccs1 16730381 UBUIFOXQFUSECN-FGGAIWKESA-N 482.627 3.610 0 50 JHAA CC(=O)Nc1ccc(Nc2cnn(C34C[C@@H]5CC(C[C@H](C5)C3)[C@H]4C(=O)O)c(=O)c2Cl)cc1 245309056 AHBMKERMRXEEBB-HDAFBCHUSA-N 456.930 3.835 0 50 JHAA CCN1CCN(c2ccc(Cl)cc2NC(=O)NCCN=c2ccc(-c3ccccc3)n[nH]2)CC1 1875303424 WQNNDIMPRSHUOX-UHFFFAOYSA-N 480.016 3.594 0 50 JHAA CNS(=O)(=O)c1ccc([C@H](C)Nc2ncnc3c2cnn3-c2cccc(Br)c2)cc1 1875316792 GVUQUYHKLOISSF-ZDUSSCGKSA-N 487.383 3.659 0 50 JHAA CC(C)(C)OC(=O)N[C@@H]1CCc2ncc(NC(=O)NC[C@](C)(O)c3ccc(F)cc3F)cc2C1 1875327161 SJISDZGHAIMIHN-GYCJOSAFSA-N 476.524 3.771 0 50 JHAA CCOC(=O)c1c(N2CCC3(CCN(C(=O)[C@]4(C)C[C@H]5CC[C@H]4C5)CC3)C2)nnc(C)c1C 1875338336 UMDGHDDYLYQDKJ-ZYLNGJIFSA-N 454.615 3.915 0 50 JHAA CCn1c(NC(=O)[C@H](C)c2ccc(S(=O)(=O)N(C)C)cc2)nc2ccc(Br)cc21 2325827313 BROBLLDHQKMYDW-CYBMUJFWSA-N 479.400 3.811 0 50 JHAA COc1cccc(C(=O)Nc2nnc(CCS(=O)(=O)c3ccc4ccccc4c3)s2)c1 866177 JEDZNNCKVFTIAK-UHFFFAOYSA-N 453.545 3.969 0 50 JHAA CCCn1c2ccccc2c2nnc(S[C@H](CC)C(=O)Nc3nnc(CC(=O)OCC)s3)nc21 2746209 HZOKCBMGPUXPII-OAHLLOKOSA-N 499.622 3.856 0 50 JHAA COc1ccc(CCNC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccc(OC)cc2)cc1 2989024 MLRFGRRKAVUMRO-UHFFFAOYSA-N 468.575 3.566 0 50 JHAA CC(=O)c1ccc(C(=O)Nc2cnn(CC(=O)N3CCC[C@@H](OCc4ccccc4)C3)c2)s1 11974213 WJPFZGOZXKJPAW-HXUWFJFHSA-N 466.563 3.607 0 50 JHAA CCc1cc(C(=O)N2CCc3c(cnc(C)c3CNC(=O)c3ccccc3SC)C2)n(C)n1 12127422 AGEAITYCTXPGNL-UHFFFAOYSA-N 463.607 3.536 0 50 JHAA CSc1ccc(C[C@@]2(CCC(=O)NCCc3nc4ccccc4n3C)CCC(=O)N2)cc1 12246554 GRCBVXPRCVVISC-RUZDIDTESA-N 450.608 3.626 0 50 JHAA 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454.659 3.862 0 50 JHAA CC(=O)c1ccc(N2CCN(C(=O)[C@H]3CCCN(C(=O)c4c[nH]c5ccccc45)C3)CC2)c(F)c1 1875253899 CMWULHUNJSUVEB-FQEVSTJZSA-N 476.552 3.711 0 50 JHAA O=C(NCc1nc(-c2ccc(Br)cc2)n[nH]1)N1CCc2c(cnn2-c2ccccc2)C1 1875358635 CWAQHULAHHQWDX-UHFFFAOYSA-N 478.354 3.688 0 50 JHAA O=S(=O)(N[C@@H](CO)Cc1c[nH]c2ccccc12)c1ccc(-c2ccnc3[nH]ccc23)cc1F 2325898423 BVXCNKHRVCJEPI-QGZVFWFLSA-N 464.522 3.732 0 50 JHAA CC(C)C[C@H](C(=O)Nc1ccc(I)cc1)N1C(=O)c2ccccc2C1=O 1178721 AUPZJHRTMCVSNO-QGZVFWFLSA-N 462.287 3.941 0 50 JHAA O=C(NCC1(c2ccccc2)CCCC1)[C@@H]1CC12CCN(C(=O)c1cnn3cccnc13)CC2 11870002 PIBHVLAFMGYWFT-QFIPXVFZSA-N 457.578 3.600 0 50 JHAA CCOc1ccc2nc(N3CCC(C(=O)N[C@@H](C)c4nc(-c5ccccn5)no4)CC3)nc(C)c2c1 12036314 PWRIIXWAQSQJJI-KRWDZBQOSA-N 487.564 3.876 0 50 JHAA CCCCNC(=O)c1cn(C(C)C)cc(C(=O)N2CCN(c3nc4ccccc4s3)CC2)c1=O 12160506 AYHFGDVHNYOOCL-UHFFFAOYSA-N 481.622 3.531 0 50 JHAA CC[C@@H](NC(=O)c1cn(CCOC)cc(C(=O)NCCCc2ccccc2)c1=O)c1cccs1 12165366 JTOFJMYVFLHKKY-JOCHJYFZSA-N 481.618 3.800 0 50 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C[C@]12CC[C@@H]3[C@H](CCC4=C/C(=N\OCC(=O)N5CCC[C@@H]5C(=O)O)CC[C@@]43C)[C@@H]1CC[C@H]2O 257372870 QEYAEUZKMOAMQZ-VAAMBTFMSA-N 458.599 3.758 0 50 JHAA O=C(CC[C@H]1NC(=O)c2ccccc2NC1=O)NC[C@H](c1ccccc1)c1c[nH]c2ccccc12 334160824 NADMPAFNMBXORS-PXDATVDWSA-N 466.541 3.947 0 50 JHAA O=C1CCc2cccc(c2)Oc2cccc3c2OC[C@]2(CN1)CN(C(=O)c1cscn1)C[C@H]32 1857725771 MDPWROJOLIDHJA-CLOONOSVSA-N 461.543 3.616 0 50 JHAA CCOC(=O)c1ccc(CNC(=O)CSc2nc(N)c3c4c(sc3n2)CCCC4)cc1 1805377 HLPYXKBSGJZWRS-UHFFFAOYSA-N 456.593 3.738 0 50 JHAA CCCNC(=O)c1ccccc1NC(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccccc1 2851362 LXIXBWFDRXYUNV-UHFFFAOYSA-N 469.538 3.800 0 50 JHAA Cc1ccccc1C(=O)N[C@@H](C)c1nnc(SCC(=O)Nc2cccc(C(=O)OC(C)C)c2)n1C 2859572 ARLKRWQEBCIYGU-KRWDZBQOSA-N 495.605 3.911 0 50 JHAA CC1=C(c2ccc(C)c(C)c2)S(=O)(=O)N=C1N1CCC(C(=O)NCc2ccc(C)o2)CC1 8603332 HLDYHRAPFOGKPG-UHFFFAOYSA-N 455.580 3.706 0 50 JHAA CCOc1ccccc1NC(=O)CSc1nnc(CCC(=O)Nc2ccccc2F)n1C 9304283 RGFSPLPTPAXTAN-UHFFFAOYSA-N 457.531 3.655 0 50 JHAA 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COC(=O)c1c(S(=O)(=O)Nc2ccccc2C)sc2c1CCN(C(=O)CCC(C)C)C2 12151626 XUVXDLCEXOKNSP-UHFFFAOYSA-N 464.609 3.965 0 50 JHAA Cc1ccc(CNC(=O)c2c(COc3ccc(C)cc3)n(CCN3CCOCC3)c(C)cc2=O)cc1 20149391 NBFMNSUOYIMDLU-UHFFFAOYSA-N 489.616 3.615 0 50 JHAA O=C1CN(C(=O)[C@H]2C[C@@H]2c2ccccc2)C[C@H](OCc2ccncc2)CN1CCc1ccccc1 208369899 YGUBQUDOXHWEPW-PFBJBMPXSA-N 469.585 3.684 0 50 JHAA CCN1C(=O)[C@]2(c3ccccc31)[C@@H]1C(=O)N(c3cc(Cl)ccc3Cl)C(=O)[C@H]1[C@H]1CCCN12 249691156 LFDIDPHFTVIRKW-QHYAIYAISA-N 470.356 3.839 0 50 JHAA CC[C@H]1CN(CC(=O)NCc2nc3cc(C(F)(F)F)ccc3n2C)Cc2cc(OC)ccc2O1 299757554 GTAYZAMUMUXAGF-KRWDZBQOSA-N 476.499 3.890 0 50 JHAA CCOc1cc(CN=c2ccc(N3CCC(N(C)C)CC3)c[nH]2)cc(Br)c1OC 1875341712 DQPCESHVENEVFC-UHFFFAOYSA-N 463.420 3.816 0 50 JHAA Cn1c(SCC(=O)N2CCN(c3ccccc3)CC2)nnc1-c1ccc(Br)cc1 1122831 HFGPYNFXBGMMSA-UHFFFAOYSA-N 472.412 3.686 0 50 JHAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(C)cc3)c(=O)n2[C@H]1c1ccccc1Cl 2277504 GEVYHWGLIQYWNK-FNGUVFISSA-N 452.963 3.760 0 50 JHAA Cc1nn(Cc2ccc(F)cc2)c(C)c1NC(=O)c1ccn(Cn2cc(Br)cn2)n1 2784076 ZFSHWDBDSOXFIC-UHFFFAOYSA-N 472.322 3.601 0 50 JHAA COC(=O)c1ccc(NC(=O)COc2ccc(S(=O)(=O)Nc3ccc(C)cc3)cc2)cc1 2869338 NAMVAEVDDPKZFA-UHFFFAOYSA-N 454.504 3.600 0 50 JHAA COc1ccc([C@]2(CC(=O)N(CC3CC3)C[C@@H]3CCCO3)CC(=O)N(CCC(C)C)C2=O)cc1 11967677 MPVMSWRTOQUUNR-HOFKKMOUSA-N 470.610 3.546 0 50 JHAA COCCN1C(=O)N(C2Cc3ccccc3C2)C(=O)C12CCN(Cc1cc3ccccc3[nH]1)CC2 14536416 WAIWRHQXHIGHPI-UHFFFAOYSA-N 472.589 3.581 0 50 JHAA COc1ccc(CCN2C(=O)N[C@@](C)(C3CCN(C(=O)CSc4ccccc4)CC3)C2=O)cc1 15001537 FIXSIWPXZPJNEA-SANMLTNESA-N 481.618 3.579 0 50 JHAA CN1CCN(C(=O)c2ccc3c(c2)N(Cc2ccccc2F)C(=O)c2ccccc2[S@]3=O)CC1 15944183 NQLIDMKVADFNRK-UMSFTDKQSA-N 477.561 3.540 0 50 JHAA COc1ccccc1N1CCN(Cc2nc(N)nc(Nc3cccc(C(F)(F)F)c3)n2)CC1 54274374 HOEXUTDJUYUIRC-UHFFFAOYSA-N 459.476 3.547 0 50 JHAA COc1ccc(CN2C(=O)c3cccc(N4CCN(Cc5ccccc5F)CC4)c3C2=O)cc1 64015069 CQSNVVKVTSSOJH-UHFFFAOYSA-N 459.521 3.953 0 50 JHAA O=C(c1cc(N2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)ccc1Cl)N1CCN(c2ccc(F)cc2)CC1 101946979 BYHWLYWEZFXMRJ-PCNTZYQVSA-N 481.955 3.977 0 50 JHAA CCCON1C(=O)[C@@H]2[C@H]3O[C@@H]([C@@H]2C1=O)[C@H]1[C@@H]3[C@@]2(Cl)C(Cl)=C(Cl)[C@@]1(Cl)C2(Cl)Cl 239309403 HOQSMYYAJPKPGS-DXQORMTGSA-N 496.001 3.788 0 50 JHAA COC(=O)[C@]1(Cc2ccccc2)N[C@H](c2cccc(Cl)c2)[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@H]21 247871274 ZPBCZWFQBKGIHE-FLSMRUOLSA-N 488.971 3.940 0 50 JHAA Cc1ncc2c(c1CNC(=O)c1ccccc1F)CCN(C(=O)[C@@H]1CC(=O)c3ccccc31)C2 299795701 MNMZRFNTGYLFGK-JOCHJYFZSA-N 457.505 3.714 0 50 JHAA O=C(c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1)N1CCCC[C@@H]1c1nc2ccccc2[nH]1 1875326918 LEYYOIUZKPRAOL-HXUWFJFHSA-N 488.997 3.605 0 50 JHAA Cc1ccc2n[nH]cc2c1C(=O)NC[C@@H]1Cc2ccccc2CN1C(=O)[C@@H](C)c1cccnc1 1875361488 TVPMEOHVWOYKMT-AVRDEDQJSA-N 453.546 3.753 0 50 JHAA O=C(CC[C@@H]1NC(=O)N(c2ccc(Cl)c(Cl)c2)C1=O)Nc1c[nH]nc1-c1nccs1 2325851068 OJDZQKOKBGLVDX-LBPRGKRZSA-N 465.322 3.684 0 50 JHAA O=C(O)c1ccc(Cl)cc1S(=O)(=O)NCCc1cc(Cl)cc(Br)c1 2325876204 MWASOLADNLYJOB-UHFFFAOYSA-N 453.141 3.975 0 50 JHAA CCOc1cc(CNn2c(C)n[nH]c2=S)cc(Br)c1OCC(=O)NC1CCCCC1 679655 IGJKOLQPWFWAMG-UHFFFAOYSA-N 498.447 3.982 0 50 JHAA COc1ccc(N2C(=O)C(Cl)=C(Nc3ccc(I)cc3)C2=O)cc1 723958 HGABQDNOFZQBKH-UHFFFAOYSA-N 454.651 3.736 0 50 JHAA Cc1ccc(-n2nc3cc(C)c(NC(=S)NC(=O)c4ccc5c(c4)OCCO5)cc3n2)cc1 724746 AKAQDTYKEJGFLC-UHFFFAOYSA-N 459.531 3.935 0 50 JHAA COc1ccccc1NC(=O)C[C@@H]1C(=O)Nc2ccccc2N1S(=O)(=O)c1ccc(C)cc1 831254 LRACWKWKHLURAE-OAQYLSRUSA-N 465.531 3.548 0 50 JHAA COc1ccc(CCNC(=O)c2ccc(N(C)S(=O)(=O)c3ccc(C)cc3)cc2)cc1OC 983210 QSZFAEGVOMWNJR-UHFFFAOYSA-N 468.575 3.810 0 50 JHAA COc1ccc(S(=O)(=O)N2CCC(C(=O)NCc3ccc(Cl)cc3Cl)CC2)cc1 1125108 RPYYWMGUIZBDFA-UHFFFAOYSA-N 457.379 3.719 0 50 JHAA CCc1ccc(NC(=O)[C@@H](OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)C(=O)O)cc1 1786949 BMRBVRCSVFQNPL-FCHUYYIVSA-N 461.470 3.723 0 50 JHAA CCOC(=O)c1c(NC(=O)CSc2nc3[nH]ncc3c(=O)n2-c2ccccc2)sc(C)c1C 6143762 RGOXJJOCXYEXJN-UHFFFAOYSA-N 483.575 3.695 0 50 JHAA CCOc1ccc(CN(C(=O)c2cc(=O)c3cc(Cl)ccc3o2)[C@@H]2CCS(=O)(=O)C2)cc1 8612235 JKCLFAFSJUGXCK-QGZVFWFLSA-N 475.950 3.675 0 50 JHAA COc1ccc(CN2CCC([C@]3(CCc4ccccc4)NC(=O)NC3=O)CC2)c(Cl)c1OC 11871046 UWVOZUUCHLPUTQ-VWLOTQADSA-N 471.985 3.780 0 50 JHAA COc1cc(=O)n2c(c1C(=O)NCCCn1ccnc1)CCN(CCC1=C(C)CCCC1(C)C)CC2 12242627 ORVWOTJNOWYVRN-UHFFFAOYSA-N 495.668 3.648 0 50 JHAA COCc1c(C(=O)N[C@H]2CCN(Cc3ccccc3)C2)cnn1-c1ncc(C)c(-c2cccs2)n1 12456043 HIYFSVWDAGTTHS-FQEVSTJZSA-N 488.617 3.850 0 50 JHAA CCCN1CCC(N2CCC3(CC2)C(=O)N(Cc2ccccn2)C(=O)N3CCc2ccccc2)CC1 14540650 LIZYYVXTRUNFQU-UHFFFAOYSA-N 489.664 3.798 0 50 JHAA Cn1nc(C(=O)N2CCCCCC2)c2c1CC[C@@H](N1CCN(c3cccc(Cl)c3)CC1)C2 14540897 SHSHRYRCGDVDLV-OAQYLSRUSA-N 456.034 3.769 0 50 JHAA Cc1ccc(CNc2cc(C(=O)N3CCCN(C)CC3)cc(S(=O)(=O)NC(C)(C)C)c2)s1 14743209 XTODYUNYPQGADP-UHFFFAOYSA-N 478.684 3.523 0 50 JHAA COc1ccc(CCN2C(=O)N(CC(C)C)C(=O)C23CCN(Cc2ccc(O)cc2)CC3)cc1 14748813 UGNVINFARISYTJ-UHFFFAOYSA-N 465.594 3.898 0 50 JHAA O=C1CS[C@]2(C(=O)N(CN3CCN(Cc4ccccc4)CC3)c3ccccc32)N1c1ccccc1 20038498 WDSQCSGKOIUFLG-MUUNZHRXSA-N 484.625 3.741 0 50 JHAA O=c1c2c(CO)c(-c3ccc(F)cc3)nn2ccn1Cc1noc(-c2ccccc2Cl)n1 263615150 AUUONRHGVQUHIY-UHFFFAOYSA-N 451.845 3.546 0 50 JHAA C[C@@]1(c2ccc3ccccc3c2)NC(=O)N(CC(=O)N2CCC([C@H]3C(=O)Nc4ccccc43)CC2)C1=O 1326628524 GFRNOXOHUIWBLB-IRPSRAIASA-N 496.567 3.581 0 50 JHAA CCOC(=O)[C@H](C)NC(=O)c1ccc(NC(=O)N2CC[C@@](F)(c3cccc(OC)c3)C2)cc1F 1875311447 ZJXJHCFJUBMRRQ-OWJWWREXSA-N 475.492 3.618 0 50 JHAA CC(=O)N1CCN(c2ccc(NC(=O)c3cc(I)ccc3Cl)cc2)CC1 1004352 SZNDBVABIFLBRU-UHFFFAOYSA-N 483.737 3.865 0 50 JHAA COc1ccccc1C(=O)OCCN(C1=NS(=O)(=O)c2ccccc21)c1cccc(C)c1 1461774 KPDFUHHBZKVOSM-UHFFFAOYSA-N 450.516 3.816 0 50 JHAA COc1ccc(Br)cc1C(=O)NC(=S)Nc1sc2c(c1C(N)=O)CCCC2 2145447 FNLLBNQPALHPEO-UHFFFAOYSA-N 468.398 3.624 0 50 JHAA Cn1ccnc1[C@@H]1CCCCN1C(=O)C[C@@]1(c2ccccc2)CC(=O)N(Cc2cccs2)C1=O 11789678 TUFOZQUJSMYAJZ-LVXARBLLSA-N 476.602 3.822 0 50 JHAA COc1ccc(C[C@@]2(CCC(=O)N[C@H](C)Cn3ccc4ccccc43)CCC(=O)N2)cc1OC 11790483 AYBPNDKRLNLQQG-XHCCPWGMSA-N 463.578 3.835 0 50 JHAA CCOc1ccccc1N1CCN(C(=O)CC[C@@]2(Cc3ccc(F)c(OC)c3)CCC(=O)N2)CC1 12056812 AZOTVSUSLMXKHH-HHHXNRCGSA-N 483.584 3.553 0 50 JHAA O=C(c1csc(-c2cccs2)n1)N1CCC2(CC1)C[C@H]2C(=O)N1CCN(c2ccccn2)CC1 12217780 PKGXKQRVFCCBBL-SFHVURJKSA-N 493.658 3.858 0 50 JHAA COc1ccc(/C=c2/sc3n(c2=O)[C@@H](c2ccccc2)C(C(=O)Nc2ccccc2)=C(C)N=3)cc1 12378032 UQFXNSJQRVTISP-QXHVWWCLSA-N 481.577 3.883 0 50 JHAA CCOC(=O)C1(Cc2ccccc2Cl)CCN(C(=O)CSc2nnc(CC)o2)CC1 12718460 JPNULEDKWIAACZ-UHFFFAOYSA-N 451.976 3.792 0 50 JHAA CN(C)CCCNC(=O)[C@@H]1C[C@H](COc2cccc(C(F)(F)F)c2)CN(Cc2ccncc2)C1 14532146 YLOPRMDYQXEWLL-LEWJYISDSA-N 478.559 3.685 0 50 JHAA C[C@@H](c1ccccn1)N(C)C(=O)c1cc(NCc2ccsc2)cc(S(=O)(=O)N(C)C)c1 14745997 XAZSQVMCODWQDZ-INIZCTEOSA-N 458.609 3.839 0 50 JHAA COc1cccc(CO[C@@H]2CN(Cc3cccn3-c3cccnc3)CC(=O)N(Cc3ccccn3)C2)c1 14746897 ZQEQLDDBYIXJPC-MUUNZHRXSA-N 497.599 3.706 0 50 JHAA O=c1c2c3c(sc2ncn1Cc1ccncc1)C[C@H](NCc1cc(F)c(F)c(F)c1)CC3 20363496 UWAWASSVIGIEAM-OAHLLOKOSA-N 456.493 3.966 0 50 JHAA COC(=O)c1cc(C)nc2c1c(=O)n(Cc1nc(-c3ccccc3C)oc1C)c(=O)n2-c1ccccc1 20419128 HBZGDTVMRWWYIX-UHFFFAOYSA-N 496.523 3.963 0 50 JHAA O=C1[C@H]2[C@@H]3C[C@@H]([C@@H]4Sc5[nH]c(=O)sc5[C@H](c5ccccc5O)[C@H]34)[C@H]2C(=O)N1c1ccccc1 245312019 RVEAPPBFAIJQKQ-YRWUHNFGSA-N 476.579 3.820 0 50 JHAA O=C(N[C@@H]1CCCN(c2ccc(Br)cc2)C1=O)c1csc(=NC2CCCCC2)[nH]1 1875318459 QPOMSDLXZWRCNM-QGZVFWFLSA-N 477.428 3.998 0 50 JHAA N[C@H](Cc1cccc(NC(=O)c2cc(COc3c(Cl)cccc3Cl)on2)c1)C(=O)O 1875344461 DHDIAEHQAOKERT-MRXNPFEDSA-N 450.278 3.767 0 50 JHAA CC(=O)N[C@@]1(C(=O)NC[C@@](O)(c2ccc(Cl)cc2)C(F)(F)F)CCCc2ccccc21 1875346327 AGPJZBYXWYKQBM-LEWJYISDSA-N 454.876 3.574 0 50 JHAA NS(=O)(=O)c1ccc(F)c(CNC(=O)Nc2ccc(C(=O)N3CCC[C@H]3c3ccccc3)cc2)c1 1875361977 KMJWFULCNVERJL-QHCPKHFHSA-N 496.564 3.772 0 50 JHAA COc1ccc(S(=O)(=O)N(CC(=O)N2CCCCC2)c2cc(Cl)ccc2OC)cc1OC 654192 LQKBPJVNBWYBOI-UHFFFAOYSA-N 482.986 3.574 0 50 JHAA CCN(CC)S(=O)(=O)c1cc(C(=O)OCC(=O)c2ccccc2)ccc1Br 862384 PQBICOHUEDCONO-UHFFFAOYSA-N 454.342 3.519 0 50 JHAA O=C(c1nn2c(c1Br)N[C@H](c1cccs1)C[C@@H]2C(F)(F)F)N1CCOCC1 865760 GXDVBXMVYLQNCI-GXSJLCMTSA-N 465.295 3.840 0 50 JHAA COc1cc(C(=O)Nc2sc3c(c2C(N)=O)CCCC3)c(Br)c(OC)c1OC 944146 UPCPALWPLAZYBX-UHFFFAOYSA-N 469.357 3.766 0 50 JHAA CCc1ccc(NC(=O)[C@H](C(=O)Oc2ccccc2)[C@H](C(=O)O)C(=O)Oc2ccccc2)cc1 3109895 QFRTYRGHDCTQLI-FGZHOGPDSA-N 461.470 3.716 0 50 JHAA CC[C@H](Cc1ccccc1)NC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)C[C@H](C)N3C(C)=O)CC1 9397102 VODBAPALHMGONS-YADARESESA-N 497.661 3.522 0 50 JHAA COc1cccc(C[C@H](C2CCN(C(=O)CC3CCCC3)CC2)N(C)C(=O)c2ccn(C)n2)c1 11782492 VQIJDWWOCGYLAS-RUZDIDTESA-N 466.626 3.931 0 50 JHAA Cc1ncc2c(c1CNC(=O)CCOc1ccccc1)CCN(C(=O)c1cc(=O)c3ccccc3o1)C2 11786756 VGUWRYCYIRHQSD-UHFFFAOYSA-N 497.551 3.780 0 50 JHAA CCOc1ccccc1CN1C[C@@H](n2cc(C(=O)OC)nn2)C[C@H]1C(=O)Nc1cccc(SC)c1 11787346 YBSGKNMXOTYGMO-UGKGYDQZSA-N 495.605 3.640 0 50 JHAA Cc1nc2ccccc2n1CCC(=O)N1CCC([C@]2(C)NC(=O)N(Cc3ccsc3)C2=O)CC1 11789436 YZFDGVKKOLXHFA-VWLOTQADSA-N 479.606 3.546 0 50 JHAA COc1cccc(OC[C@H](O)CNC(=O)CCN2Cc3ccccc3O[C@H](c3ccccc3)C2)c1 14998034 ARNUQRQSDKFAQI-KCWPFWIISA-N 476.573 3.577 0 50 JHAA Cn1ccnc1C(=O)[C@@H]1CCCN(C(=O)CCN2Cc3ccccc3O[C@H](c3ccccc3)C2)C1 20453711 TZDWTPRZPSGLDV-NOZRDPDXSA-N 472.589 3.867 0 50 JHAA COC(=O)c1c(OCCc2ccsc2)cc(=O)n2c1CCN(Cc1ccc(OC)c(F)c1)CC2 20454644 ADNOFPKOFGFJIL-UHFFFAOYSA-N 486.565 3.524 0 50 JHAA CN(C)C(=O)[C@@H]1[C@H]2NC(=S)N(c3ccc(F)cc3)[C@@]1(C)Oc1ccc(Br)cc12 169691438 VGFGSKYLKRDDIW-ZWOKBUDYSA-N 464.360 3.837 0 50 JHAA Cc1ccc(N2C(=O)[C@H]3[C@@H](C2=O)[C@H](C(=O)Nc2ccccc2)N2N=Cc4ccccc4[C@@H]32)cc1 248083547 DPOATQXCXXGBFZ-UARRHKHWSA-N 450.498 3.512 0 50 JHAA O=C(Nc1nc2c(s1)C(=O)C[C@@H](C(=O)N1CCCC[C@H]1c1cccnc1)C2)c1ccco1 299774551 HBJLEGIHDRAINE-RDJZCZTQSA-N 450.520 3.882 0 50 JHAA O=C(c1cc(Br)cc(-n2cnnn2)c1)N1CCCC[C@@H]1c1nc(-c2ccccc2)no1 1875340902 YLKIBRROPDTUFG-GOSISDBHSA-N 480.326 3.842 0 50 JHAA O=C1C(=CN[C@@H]2CCS(=O)(=O)C2)c2ccccc2C(=O)N1c1cc(C(F)(F)F)ccc1Cl 2082929080 OKMGBHOGLSELNQ-CYBMUJFWSA-N 484.883 3.663 0 50 JHAA O=C(CSc1nc2sc3c(c2c(=O)n1-c1ccccc1)CCCC3)NC[C@@H]1CCCO1 1157900 HVYBEWYGKQVGBH-INIZCTEOSA-N 455.605 3.713 0 50 JHAA Cc1ccc(/C=C/C(=O)Nc2sc3c(c2C(=O)N[C@@H]2CCS(=O)(=O)C2)CCCC3)cc1 1159861 IDHQZRYYHBNUIV-SXSDINLZSA-N 458.605 3.504 0 50 JHAA CCOC(=O)c1c(NC(=O)CSc2nc(=O)cc(N)n2-c2cccc(C)c2)sc2c1CCC2 2835792 WYSPMSUWIICSAN-UHFFFAOYSA-N 484.603 3.581 0 50 JHAA Cc1cc(C)n(-c2ccc(C(=O)N3CCC([C@]4(C)NC(=O)N(Cc5ccsc5)C4=O)CC3)cc2)n1 11868482 XQQWFNYHYVDWHJ-SANMLTNESA-N 491.617 3.914 0 50 JHAA COCCN1C(=O)C[C@](CC(=O)N2CCC[C@@H](c3ccccc3)CC2)(c2cccc(OC)c2)C1=O 12131111 GEVNXBGAOBLFSF-SKCUWOTOSA-N 478.589 3.525 0 50 JHAA COc1ccc(C[C@]2(CCC(=O)N3CCC[C@@H](COc4cccc(OC)c4)C3)CCC(=O)N2)cc1 12158520 LHYUGGOGPNQCIL-SKCUWOTOSA-N 480.605 3.993 0 50 JHAA C[C@H](NC(=O)c1ccco1)c1nnc2n1CCN(Cc1ccc(OCc3ccccc3)cc1)CC2 12280511 NAAGLDJZBSAGCQ-FQEVSTJZSA-N 471.561 3.999 0 50 JHAA COCCSc1ncc(-c2cccc(OC)c2)c([C@@H]2CCCN(C(=O)Cn3ccc(C)n3)C2)n1 12282812 SSCHMLQADSQHLY-HXUWFJFHSA-N 481.622 3.802 0 50 JHAA COc1ccc(C(=O)NCCc2nnc(SCc3cccc(Cl)c3)n2C)c(OC)c1OC 12453623 VDALYURJILXIPG-UHFFFAOYSA-N 476.986 3.759 0 50 JHAA O=S(=O)(NCCCn1nc(C(F)(F)F)cc1C1CC1)c1ccc(Br)cc1 14238701 VKRRLDHMAQVEIJ-UHFFFAOYSA-N 452.296 3.910 0 50 JHAA Cc1nc(C(=O)N2CC(=O)N(C(C)C)C[C@@H](OCc3ccc(OC(F)(F)F)cc3)C2)cs1 14530949 VYMHSTVFBIIXFD-KRWDZBQOSA-N 471.501 3.628 0 50 JHAA CCOC(=O)c1nn(CCCc2ccccc2)c2c1CN(C(=O)CCc1ccc3c(c1)OCO3)CC2 14536978 ULIBJIVGDOUDMF-UHFFFAOYSA-N 489.572 3.939 0 50 JHAA COc1ccccc1NC(=O)c1cc(CNCc2ccc3c(c2)OCCO3)cc(NC(C)=O)c1 14988687 CGVGCWTYNRJPQY-UHFFFAOYSA-N 461.518 3.967 0 50 JHAA O=C(NCc1nnc2n1CCN(C(=O)[C@@H](c1ccccc1)C1CCCC1)CC2)c1ccccc1 15002815 VZESOZUZCROHSU-VWLOTQADSA-N 457.578 3.567 0 50 JHAA O=C(Cc1ccc(F)cc1)NCCc1nnc2n1CCN(Cc1cnc(-c3ccccc3)s1)CC2 19800285 ZMSCXKUPLKJHJM-UHFFFAOYSA-N 490.608 3.500 0 50 JHAA O=C(N[C@H](CN1CCCC1=O)c1cccc(C(F)(F)F)c1)c1cccc(CN2CCOCC2)c1 110672629 HIEKSENJXJABHX-JOCHJYFZSA-N 475.511 3.631 0 50 JHAA O=C1[C@@H]2[C@H](C(=O)N1c1ccc(F)cc1)[C@H]1C[C@@H]2[C@@H]2[C@@H](c3ccc(O)cc3)c3sc(=O)[nH]c3S[C@@H]12 240122499 WAIVVPIJQYNADL-PDKYLHCFSA-N 494.569 3.959 0 50 JHAA COC(=O)C[C@@H](c1ccc(OC)c(CO)c1)c1c(O)cc(C)n(CCc2c[nH]c3ccccc23)c1=O 253412337 QQWDNFMJOGHNNG-QFIPXVFZSA-N 490.556 3.782 0 50 JHAA biogenic CCN(C[C@H]1CCCO1)C(=O)C[C@]1(c2ccc(-c3ccccc3)cc2)CC(=O)N(C2CC2)C1=O 299764709 CRAYHPBYGNSPEQ-UFHPHHKVSA-N 460.574 3.930 0 50 JHAA CC(=O)N1C[C@@H](C(=O)N2c3ccccc3CC[C@@H]2C(=O)Nc2ccccc2)Oc2ccccc21 726919583 QVXOSDQHHDMOBG-NOZRDPDXSA-N 455.514 3.787 0 50 JHAA Cc1cccc(-c2nnc(COC(=O)c3ccc(NC4=NS(=O)(=O)c5ccccc54)cc3)o2)c1 749129567 ZFWKIEQDUYSXFH-UHFFFAOYSA-N 474.498 3.963 0 50 JHAA CC1(C)CC(=O)c2c(O)cc(OCC(=O)NCC3(N4Cc5ccccc5C4=O)CCCCC3)cc2O1 1775968417 GFJYVNNJSRHWDN-UHFFFAOYSA-N 492.572 3.990 0 50 JHAA CC(C)[C@@H]1CC[C@@H](C)CC(=O)N2C[C@H]3C[C@H](CN(c4ccnc(C(=O)O)c4)C3)[C@@H]2CCCC(=O)N1 1857741312 NFROWXBPIFOEDT-PRIYHUNESA-N 484.641 3.564 0 50 JHAA C[C@@H](C(=O)N1CSC[C@@H]1C(=O)Nc1ccccc1F)N1C(=O)c2cc(Cl)c(Cl)cc2C1=O 1875322037 GFPQXLVKAGNVMI-DYZYQPBXSA-N 496.347 3.657 0 50 JHAA CCOC(=O)c1nc(=NCCCCc2nc(-c3ccccn3)cs2)c(Br)c[nH]1 2325862443 ULNDUQWGKDKIRJ-UHFFFAOYSA-N 462.373 3.791 0 50 JHAA COC(OC)C12c3ccccc3C(c3ccccc31)[C@H]1C(=O)N(CCc3ccccc3)C(=O)[C@H]12 712664 HWNAFGOHPZGKRI-SIAIGSQXSA-N 453.538 3.894 0 50 JHAA O=C(Nc1ccccc1C(F)(F)F)c1ccc(Br)c(S(=O)(=O)N2CCOCC2)c1 1067191 WSLSKUKUCZJVPA-UHFFFAOYSA-N 493.301 3.741 0 50 JHAA Cc1ccc(-c2nnc(N3CCN(C(=O)Cn4c(=O)n(C)c5ccccc54)CC3)c3ccccc23)cc1 1120199 XPZGOAGTACUABZ-UHFFFAOYSA-N 492.583 3.607 0 50 JHAA COC(=O)C1=C(C)N=c2s/c(=C/c3ccc(Cl)c(Cl)c3)c(=O)n2[C@@H]1c1cccs1 8424989 SJHVPNOAZOWDRV-NQUDRAQSSA-N 465.383 3.777 0 50 JHAA COc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(Cl)cc3)CC2)c2cccnc12 8856176 ZKEGHYXAEWGGJJ-UHFFFAOYSA-N 459.955 3.936 0 50 JHAA CCNC(=O)c1cn(Cc2ccccc2)cc(C(=O)N(C)[C@@H](C)c2cc(-c3ccccc3)[nH]n2)c1=O 11789579 QAPKWTJRVLPOBT-IBGZPJMESA-N 483.572 3.870 0 50 JHAA CCCN(C[C@@H]1CCCO1)C(=O)C[C@@]1(c2ccccc2)CC(=O)N(Cc2cccs2)C1=O 11967080 HRYYHQLUBDSLIS-CPJSRVTESA-N 454.592 3.753 0 50 JHAA COc1ccc(C[C@]2(CCC(=O)N3CCC([C@H](O)Cc4ccccc4)CC3)CCC(=O)N2)cc1OC 12098724 GJFIVYMUDIBHEI-FUFSCUOVSA-N 494.632 3.518 0 50 JHAA COc1cccc(Cn2cc(C(=O)NCc3ccc(C)cc3)c(=O)c(C(=O)N3CCCCC3)c2)c1 12218083 KMPSZLFIVUUALB-UHFFFAOYSA-N 473.573 3.770 0 50 JHAA O=C(NC1Cc2ccccc2C1)c1cc(-c2cc[nH]n2)cc(S(=O)(=O)NC2CCCCC2)c1 14532254 KPTKWNHUFYFPMC-UHFFFAOYSA-N 464.591 3.585 0 50 JHAA CCn1nc(C(=O)N2CCN(c3ccccc3)CC2)c2c1CCN(Cc1cnn(-c3ccccc3)c1)C2 14533264 PVLKVIJKLWHWEP-UHFFFAOYSA-N 495.631 3.609 0 50 JHAA COc1ccc2ccccc2c1CN[C@H]1CCc2c(c(C(=O)N3CCOCC3)nn2CC(C)C)C1 14747307 AZIBBFCFQZDWFN-NRFANRHFSA-N 476.621 3.820 0 50 JHAA COCc1nc2cc(NC(=O)Cc3ccccc3)cc(C(=O)N[C@@H](C)Cc3cccnc3)c2n1C 14883190 XHDGSGHDDHUTAW-SFHVURJKSA-N 471.561 3.657 0 50 JHAA Cc1ccccc1-c1cc(C(=O)N2CCN([C@H]3CCc4ccccc4C3)CC2)cc(-n2cnnn2)c1 14883611 UFFFJHLRSJYEKT-SANMLTNESA-N 478.600 3.953 0 50 JHAA O=C([C@H]1CCCO1)N1CCN(CCOc2ccc(CN3CCC(Cc4ccccc4)CC3)cc2)CC1 14972556 GECMCXYDCFREGQ-GDLZYMKVSA-N 491.676 3.843 0 50 JHAA O=C(NCC1CCCCC1)c1cn(C2CC2)cc(C(=O)N2CCN(Cc3cccs3)CC2)c1=O 14981873 YLZHNZUWGSOIEO-UHFFFAOYSA-N 482.650 3.513 0 50 JHAA O=C1c2cccc(N3CCN(C/C(Cl)=C/c4ccccc4)CC3)c2C(=O)N1CCn1cccn1 23128470 FOJIFADNVSGTST-UZYVYHOESA-N 475.980 3.581 0 50 JHAA O=C(NCCc1cccs1)C1CCN(C(=O)c2ncn3c2CO[C@@H](c2ccc(F)cc2)C3)CC1 169758599 CDXSYAJBRZXXAZ-JOCHJYFZSA-N 482.581 3.566 0 50 JHAA COc1ccc2c(c1OC)C(=O)N1c3ccccc3C(=O)N(CCCCCC(=O)Nc3ncc[nH]3)[C@H]21 253403898 HNXFYMVIBLVVMV-QHCPKHFHSA-N 489.532 3.741 0 50 JHAA biogenic O=C(NC1CCN(Cc2nnn3c2CO[C@H](c2ccc(F)cc2)C3)CC1)c1cccc2[nH]ccc12 263618603 UOXZXKITFFHXLT-VWLOTQADSA-N 474.540 3.564 0 50 JHAA O=C(Nc1cccc(N2CCC(NC[C@H]3CCCN(c4ncccn4)C3)CC2)c1)c1cccnc1 299792510 FZHZYZBYLPUKJQ-OAQYLSRUSA-N 471.609 3.599 0 50 JHAA Cc1ccc(C)c(S(=O)(=O)Oc2ccc(C(=O)N3CCS(=O)(=O)Cc4ccccc43)cc2)c1 2325874502 OYYXQYZLHKMFKJ-UHFFFAOYSA-N 485.583 3.646 0 50 JHAA O=C(Nc1ccc(C2=NCCN2)cc1)c1ccc(C(=O)Nc2ccc(C3=NCCN3)cc2)c(Cl)c1 538110 UJQGBYRKCZQJJS-UHFFFAOYSA-N 486.963 3.544 0 50 JHAA Cc1cccc(N(CC(=O)Nc2ccccc2C(=O)NCc2ccccc2)S(C)(=O)=O)c1C 1149369 KSLRSDDNLSVINR-UHFFFAOYSA-N 465.575 3.638 0 50 JHAA CC[C@H](C(=O)NCc1ccc(OC)c(OC)c1)n1nc(C)c2c(C)n(-c3ccc(C)cc3)nc2c1=O 8593475 WTJGDEQQBZSPNI-OAQYLSRUSA-N 489.576 3.792 0 50 JHAA COc1ccc(C(=O)CN2C(=O)N(c3ccc(C(C)=O)cc3)S(=O)(=O)c3ccccc32)cc1 8608291 XOURTBFPAICXFY-UHFFFAOYSA-N 464.499 3.916 0 50 JHAA aggregator O=C(NCCCn1ccnc1)/C(=C\c1ccc(Br)cc1)NC(=O)c1ccccc1F 8902803 USAYPIVFVSRCQB-XSFVSMFZSA-N 471.330 3.762 0 50 JHAA Cc1csc(SCC(=O)N2CCc3c(cnc(C)c3CNC(=O)Cc3ccsc3)C2)n1 11840141 KJAHRQIXRFYOEP-UHFFFAOYSA-N 472.661 3.752 0 50 JHAA COCC(=O)Nc1cc(C(=O)N(C)Cc2nc3ccc(F)cc3[nH]2)c2c(c1)nc(C1CCC1)n2C 12241893 UOYOBZMJGOJQGH-UHFFFAOYSA-N 478.528 3.713 0 50 JHAA COC(=O)[C@H]1CCCCN1C(=O)c1sc2ncnc(NCCc3ccc(OC)c(OC)c3)c2c1C 12470328 YXRBDCBWQQRHRL-QGZVFWFLSA-N 498.605 3.839 0 50 JHAA Cc1nnc(SCC(=O)N2CCC[C@H](CNC(=O)c3ccc(-c4ccccc4)cc3)C2)o1 12570306 VSYBVIZZPLWERD-GOSISDBHSA-N 450.564 3.806 0 50 JHAA COCCN1C(=O)N(Cc2cccnc2)C(=O)C12CCN(Cc1cc3ccccc3s1)CC2 14533447 JIIVINICZSAJCV-UHFFFAOYSA-N 464.591 3.742 0 50 JHAA CN1CCC[C@@H]1CCNC(=O)[C@@H]1C[C@H](COc2cccc(F)c2)CN(Cc2ccccc2)C1 14744955 ULCOVSWLKIYMLA-JBRSBNLGSA-N 453.602 3.943 0 50 JHAA CNC(=O)c1cn(CCCc2ccccc2)cc(C(=O)N[C@@H](C)c2nc3ccc(C)cc3[nH]2)c1=O 15007982 UPPLPEQACPOJHO-SFHVURJKSA-N 471.561 3.516 0 50 JHAA Cc1nnc2ccc(SCC(=O)NCC3(c4ccccc4)CCN(Cc4ccccc4)CC3)nn12 20998121 XMGHAAWSRBYNKF-UHFFFAOYSA-N 486.645 3.875 0 50 JHAA CC(C)CCON1C(=O)[C@@H]2[C@H]3O[C@H]([C@@H]4[C@@H]3[C@@]3(Cl)C[C@@]4(Cl)C(Cl)=C3Cl)[C@@H]2C1=O 216191977 CREZJRTXHZUNDH-UYCLVKGQSA-N 455.165 3.640 0 50 JHAA C[C@H](OC(=O)c1ccc(S(=O)(=O)N(C)c2ccccc2)cc1)C(=O)N[C@H]1CCCC[C@@H]1C 248006575 WAAJOSBGKVCLEO-SPEDKVCISA-N 458.580 3.752 0 50 JHAA COc1ccc([C@H]2CC(c3ccc(NS(C)(=O)=O)cc3)=NN2C(=O)c2ccco2)c(OC)c1 253431431 HBMQNCNRMZMPPS-HXUWFJFHSA-N 469.519 3.660 0 50 JHAA COc1cc2c(cc1OC)[C@H](C)N(C(=O)CC1(N3Cc4ccccc4C3=O)CCOCC1)CC2 888105562 QWFHLGYGLYECIE-SFHVURJKSA-N 464.562 3.745 0 50 JHAA CO[C@H](C)c1nc(C)c(C(=O)N2CCC[C@H](NC(=O)COc3ccsc3Cl)C2)s1 2325828716 PGNFHSPIAINKCD-OLZOCXBDSA-N 458.005 3.674 0 50 JHAA COc1ccc(S(=O)(=O)N(C)CC(=O)Nc2ccc(OCc3ccccc3)cc2)cc1C 1075632 FNXDPRJTQHHKGD-UHFFFAOYSA-N 454.548 3.842 0 50 JHAA O=C(CN1C(=O)c2ccccc2C1=O)Nc1nc2n(n1)[C@H](c1ccc(F)cc1)C[C@@H](c1ccccc1)N2 3017722 UOBWISJYFUMQMG-VXKWHMMOSA-N 496.502 3.798 0 50 JHAA COc1cccc(CN2C(=O)N[C@@](C)(C3CCN(Cc4ccccc4C)CC3)C2=O)c1OC 11964806 YWQGDADLNRNBHR-SANMLTNESA-N 451.567 3.735 0 50 JHAA Cn1c2ccccc2c2cc(C(=O)N3CCc4nnc(CNC(=O)c5ccccc5)n4CC3)ccc21 11975171 RZXSOJLIWFMZRU-UHFFFAOYSA-N 478.556 3.552 0 50 JHAA COCCN1C(=O)N[C@](Cc2cccc(OC)c2)(C2CCN(C[C@@H](C)c3ccccc3)CC2)C1=O 12038100 UWGPBFWTGNLDCT-LYZGTLIUSA-N 479.621 3.690 0 50 JHAA CCn1c2ccccc2c2cc(CN3CCC(n4cc(C(=O)N5CCOCC5)nn4)CC3)ccc21 12248027 NTBINEXILIPBHY-UHFFFAOYSA-N 472.593 3.715 0 50 JHAA COC(=O)c1c(NC(=O)[C@@H]2CCCO2)c2cc(N[C@@H](C)CC(C)(C)O)cnc2n1Cc1ccccc1 14536926 LJARBSVYVRCGKC-UWJYYQICSA-N 494.592 3.950 0 50 JHAA Cc1nc(CN2C[C@H](OCc3ccccn3)CN(Cc3cccc(Cl)c3)CC2=O)cs1 14541391 LUBHGWGNDFIDPU-JOCHJYFZSA-N 456.999 3.930 0 50 JHAA COc1cccc2c1OCCCN([C@@H]1CCc3c(c(C(=O)N(C)Cc4ccccc4)nn3C)C1)C2 14743854 XSZJQAYGYVYUKY-JOCHJYFZSA-N 474.605 3.843 0 50 JHAA CN(Cc1nc(-c2ccccc2)no1)C(=O)c1cn(C2CC2)cc(C(=O)NCC2CCCCC2)c1=O 15071776 NUELUDOBARNTQN-UHFFFAOYSA-N 489.576 3.816 0 50 JHAA COc1ccc(C[C@]2(CCc3ccncc3)C(=O)NC(=O)N(c3cccc(C)c3)C2=O)c(OC)c1 16293294 CTRWHOLXILNZCG-HHHXNRCGSA-N 473.529 3.852 0 50 JHAA CC(=O)c1cc(C(=O)N2CCC3(CC2)C[C@@H]3C(=O)N2CCN(Cc3cccc(F)c3)CC2)cs1 23128690 KFLSGSJUDQVVFR-JOCHJYFZSA-N 483.609 3.677 0 50 JHAA CCOc1ccc([C@@H]2CC(=O)Nc3c2c(C)nn3-c2ccc(N3CCCCC3)nn2)cc1OC 65363609 PLGKVWVVPXYFCN-SFHVURJKSA-N 462.554 3.842 0 50 JHAA CC(C)[C@@H](NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)NC[C@H](O)COc1cccc(C(F)(F)F)c1 115875017 QWKYYBROYRZQGE-BSTIKWANSA-N 496.570 3.919 0 50 JHAA COC(=O)C[C@H](c1ccc(C(=O)O)cc1)c1c(Cc2ccc3c(c2)CCC(C)(C)O3)[nH][nH]c1=O 217894405 ROGWKGUPQWYBGT-LJQANCHMSA-N 464.518 3.791 0 50 JHAA biogenic COc1cc(=O)n2c(c1C(=O)N(C)[C@H](C)c1ccco1)CCN(C(=O)c1ccc(C)c(C)c1)CC2 299758930 LTVBAZTWIIMIPX-LJQANCHMSA-N 477.561 3.598 0 50 JHAA O=C(Nc1ccc(-n2cnc3ccccc32)cc1)[C@@H]1CCN(c2ccc3c(c2)OCCO3)C1=O 499742136 KZMITUFNMHJUJY-FQEVSTJZSA-N 454.486 3.788 0 50 JHAA C[C@@]1(c2ccc(F)cc2F)NC(=O)N(CC(=O)c2ccc(NC(=O)c3ccccc3)cc2)C1=O 915666597 LUENZBPJTAEQJE-VWLOTQADSA-N 463.440 3.867 0 50 JHAA COc1cccc(NC(=O)CSc2ccccc2C(=O)N[C@@H]2CCC[C@H]3CN(C(C)=O)C[C@@H]32)c1 1875325632 QZMZNAYLEAKCSG-OFAXGOBFSA-N 481.618 3.803 0 50 JHAA CC1=N/C(=C/c2cc(F)c(OCC(=O)Nc3ccccc3OC(F)F)c(F)c2)C(=O)N1C 1875351735 GSPPHGWBFJKFLQ-CXUHLZMHSA-N 451.376 3.815 0 50 JHAA COc1ccc([C@H](CC(=O)O)NC(=O)c2nnn(-c3ccccc3)c2C(F)F)cc1Br 2325877769 ZMIMLFNKNVPAKN-AWEZNQCLSA-N 495.280 3.922 0 50 JHAA O=C(c1cnn2c1N[C@H](c1ccc(Br)cc1)C[C@H]2C(F)(F)F)N1CCOCC1 714871 ZNCOIWUQWPBCLS-GJZGRUSLSA-N 459.266 3.778 0 50 JHAA O=C(C1CCN(S(=O)(=O)c2cc(Cl)ccc2Cl)CC1)N1CCc2ccccc2C1 1134803 WNYHFJOHBWRNNB-UHFFFAOYSA-N 453.391 3.979 0 50 JHAA CC(C)C[C@H](NC(=O)[C@H](CSCc1ccccc1)NC(=O)OCc1ccccc1)C(=O)O 5023330 GFHCAHUZQJBAMZ-SFTDATJTSA-N 458.580 3.830 0 50 JHAA CCC(=O)Nc1nonc1-c1nc2ccccc2n1Cc1cc2c(cc1Br)OCO2 8775703 ZYJOPMMGVAGBIU-UHFFFAOYSA-N 470.283 3.974 0 50 JHAA CCS(=O)(=O)Nc1cc(C(=O)N(C)C[C@@H](O)c2ccccc2)c2c(c1)nc(-c1ccccc1)n2C 11785114 BNCRPLSSOLQISA-HSZRJFAPSA-N 492.601 3.808 0 50 JHAA Cc1c(CN2C(=O)c3cccc(N4CCC[C@H](C(=O)N[C@H](C)c5cccs5)C4)c3C2=O)cnn1C 11785680 GRBUVKJMDBUDQS-AEFFLSMTSA-N 491.617 3.680 0 50 JHAA CSc1ccc(C[C@@]2(CCC(=O)N(C)Cc3c(C)nc4ccccn34)CCC(=O)N2)cc1 11840868 AAZPZCMPGPYJCY-VWLOTQADSA-N 450.608 3.995 0 50 JHAA O=C(CC1=CSC2=NCCN12)N1CCOc2ccc(CN3CCc4ccccc4C3)cc2C1 11997852 HFGIRHUWHOXNIL-UHFFFAOYSA-N 460.603 3.616 0 50 JHAA COc1ccc(-c2nc(Cn3c(=O)c4cccnc4n(-c4ccccc4)c3=O)c(C)o2)cc1OC 12372639 SLKNSPOSWOFNSQ-UHFFFAOYSA-N 470.485 3.576 0 50 JHAA CC(C)C[C@H](NC(=O)/C(=C\c1ccccc1)NC(=O)c1ccc(Br)cc1)C(=O)O 12382152 JGPHPGOLTQZHFB-BIRYMOPTSA-N 459.340 3.836 0 50 JHAA Cc1nonc1CN(C)Cc1cccc(OC2CCN(C(=O)Cc3ccc(F)cc3)CC2)c1 14959170 WEFTVJMHTDAGPL-UHFFFAOYSA-N 452.530 3.762 0 50 JHAA Cc1csc(CN2C(=O)c3cccc(N4CCN(Cc5ccccc5F)CC4)c3C2=O)n1 14995976 CRHGSYKHEUVIBL-UHFFFAOYSA-N 450.539 3.709 0 50 JHAA COC(=O)c1cc(OC)c(OC)cc1NC(=O)C12C[C@@H]3C[C@H](C1)CC(n1cnc(Cl)n1)(C3)C2 18172651 XSEIYRGPTOXCNW-KCTCVGQSSA-N 474.945 3.670 0 50 JHAA COc1ccc([C@H]2C[C@@H](C(F)(F)F)n3nc(C(=O)N4CCN(C)CC4)c(Cl)c3N2)cc1 33837972 MASVSXSVDFFGEY-CABCVRRESA-N 457.884 3.593 0 50 JHAA COc1ccc(Cl)cc1NC(=O)N1CCN(c2ccc(Nc3cccc(C)n3)nn2)CC1 65362079 RXNONSQHGAYIJA-UHFFFAOYSA-N 453.934 3.940 0 50 JHAA COCC(=O)Nc1cc(C(=O)NC[C@H]2C[C@H]3C=C[C@H]2C32CC2)cc2nc(-c3cccnc3)n(C)c12 104396948 HOVKVTAFCAJVBE-VAMGGRTRSA-N 471.561 3.552 0 50 JHAA Cc1ccc(S(=O)(=O)NC[C@H]2CC[C@H](C(=O)Oc3ccc4ccc(=O)oc4c3)CC2)cc1 238881474 AAOLGZDCDGZFHS-UAPYVXQJSA-N 455.532 3.792 0 50 JHAA CNC(=O)[C@@H]1Cc2cc(OC)c(OC)cc2CN1C(=O)C[C@H](c1ccc(Cl)cc1)n1cccc1 253413437 UTXZREYDVQDBPI-YADHBBJMSA-N 481.980 3.838 0 50 JHAA biogenic Cc1ccc(O[C@H]2CCN(C(=O)c3ccc(C(=O)N4CC[C@@H](Oc5ccc(C)cn5)C4)cc3)C2)nc1 858079917 REUAGRIPCWNJPR-PSWAGMNNSA-N 486.572 3.680 0 50 JHAA COc1cccc(F)c1C(=O)NC1CC2(CCN(C(=O)c3cc(Cl)c(Cl)n3C)C2)C1 1875326698 SCAMHCXQUOJGPF-UHFFFAOYSA-N 454.329 3.904 0 50 JHAA COc1ccc(Br)cc1-c1nc(CSCc2nnc3c(=O)[nH]ccn23)cs1 1875332814 MHCKNGPKENRBCW-UHFFFAOYSA-N 464.370 3.746 0 50 JHAA O=C(COc1ccc(CNC(=O)c2cc3c(nc2O)CCC[C@H]3O)cc1)Nc1ccc(Cl)cc1 2325879292 POAIANJNXRWUMU-JOCHJYFZSA-N 481.936 3.758 0 50 JHAA Cc1ccc(C(=O)N[C@@H](c2nnc(SCC(=O)Nc3ncc(C)s3)n2C)C(C)C)cc1 2830366 OENNIBKOSPDWKP-QGZVFWFLSA-N 458.613 3.746 0 50 JHAA COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc3c(c2)OCCO3)Cc2ccccc2)cc1C 2866206 QYRLWHQEDMOQEV-UHFFFAOYSA-N 482.558 3.604 0 50 JHAA COc1ccccc1-c1ccnc(-n2ncc(C(=O)NCCCc3ccncc3)c2C2CC2)n1 12135645 HJDKYYWXHXXLMV-UHFFFAOYSA-N 454.534 3.973 0 50 JHAA CN(Cc1ccc(OC[C@@H]2CCCN(C(=O)c3[nH]nc4c3CCCC4)C2)cc1)Cc1ccon1 12151221 SPSFYUYRFPGGSZ-HXUWFJFHSA-N 463.582 3.840 0 50 JHAA CCOc1ccc2nc(N3CCC(C(=O)N4CCC([C@@H](O)c5cccnc5)CC4)CC3)nc(C)c2c1 12152509 IMIQSDQXUDIDJB-AREMUKBSSA-N 489.620 3.921 0 50 JHAA COc1ccc(OC)c(CC(=O)N2CCOc3ccc(CN(C)CCc4ccccn4)cc3C2)c1 12217848 BXCKWVCYJHMONX-UHFFFAOYSA-N 475.589 3.737 0 50 JHAA CCc1c(C(=O)N2CCN(C/C=C/c3ccccc3)CC2)c(=O)cc(C)n1C[C@@H]1CCCN1CC 14980899 ANZZDVXGJIWBDQ-DVOKUDDGSA-N 476.665 3.675 0 50 JHAA COC(=O)c1c(OC[C@H]2CCCN(C)C2)cc(=O)n2c1CCN(Cc1cccc3ccccc13)CC2 14996040 QKXNFPBLJMKONS-NRFANRHFSA-N 489.616 3.567 0 50 JHAA CCCN1CCN(C(=O)c2cnn(-c3ncc4c(n3)-c3ccccc3CCC4)c2C2CC2)CC1 15008231 SDNGFRGQOWQXEG-UHFFFAOYSA-N 456.594 3.863 0 50 JHAA Cc1c(C)c(C)c(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)c(C)c1C 20293914 ZNBUGMAFCBEBPN-UHFFFAOYSA-N 471.044 3.577 0 50 JHAA CCOC(=O)C1(C(=O)OCC)Cc2ccccc2-c2ccccc2CC1(C(=O)OCC)C(=O)OCC 45070966 ZKSSDYZZKQZLIF-UHFFFAOYSA-N 496.556 3.677 0 50 JHAA COc1cc(C[C@@]2(CCC(=O)N[C@@H](C)C34C[C@H]5C[C@@H](CC(O)(C5)C3)C4)CCC(=O)N2)ccc1F 243932500 BWDJMMLPOLLMFO-XRNANZAQSA-N 472.601 3.642 0 50 JHAA CC[C@@H](C)CC(=O)Nc1nc2c(s1)C(=O)C[C@@H](C(=O)NCc1nnc(-c3ccccc3)o1)C2 299801774 YADVLIWNLIRXKY-HIFRSBDPSA-N 467.551 3.629 0 50 JHAA CCNC(=O)c1ccc(C)c(NC(=O)NCC[C@@H]2CN(c3ncnc4n[nH]cc34)c3ccccc32)c1 1875288014 JTCPQXQLMIWOIV-GOSISDBHSA-N 484.564 3.858 0 50 JHAA O=C(COc1ccc(S(=O)(=O)NC2CCCCC2)cc1)N1CCN(c2cccc(Cl)c2)CC1 664448 CBAJYRTZOROGSC-UHFFFAOYSA-N 492.041 3.679 0 50 JHAA aggregator O=S(=O)(Nc1ccc(Cl)cc1)c1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1 1167610 WNJRWSXNVPJKPV-UHFFFAOYSA-N 480.951 3.713 0 50 JHAA O=c1[nH]c(=O)n(Cc2ccco2)c2c1C(C(F)(F)F)(C(F)(F)F)N=C(C1CCCCC1)N2 6492193 ZDHLJPMYYQHHHY-UHFFFAOYSA-N 464.366 3.902 0 50 JHAA COc1cc2c(cc1OC)CN(Cc1cccc(O[C@H](C)CNC(=O)c3ccccn3)c1)CC2 11870038 PMMBISPCEMHONN-LJQANCHMSA-N 461.562 3.854 0 50 JHAA CCC[C@@]1(C2CCN(C(=O)c3ccc(C)nc3)CC2)NC(=O)N(CCc2cccs2)C1=O 11871629 SNLFOMIERQAXRW-DEOSSOPVSA-N 454.596 3.637 0 50 JHAA Cc1ccoc1C(=O)N1CCC([C@]2(CCC(C)C)NC(=O)N(Cc3ccccn3)C2=O)CC1 11908838 IJQRXJKSFQPBRO-VWLOTQADSA-N 452.555 3.762 0 50 JHAA COCCn1c(C(=O)OC)c(NC(=O)Cc2ccccc2)c2cc(N[C@H](C)CC(C)(C)O)cnc21 14539819 YOEPUDQPIPKQBC-QGZVFWFLSA-N 482.581 3.612 0 50 JHAA COC[C@H](C)Nc1cnc2c(c1)c(NC(C)=O)c(C(=O)OC)n2CCc1c[nH]c2ccccc12 14541557 UVOGAPNEGKFNEG-HNNXBMFYSA-N 463.538 3.952 0 50 JHAA CCn1nc(C(=O)NCc2ccc(OC)cc2)c2c1CCN(C(=O)c1ccc3cc[nH]c3c1)C2 14741504 DJIVWBLOSZENRI-UHFFFAOYSA-N 457.534 3.521 0 50 JHAA COc1ccc(CCn2nc(C(=O)NC3CC3)c3c2CCN(Cc2ccc(OC)cc2)C3)cc1 14745159 IWTRJFHGJIMXFJ-UHFFFAOYSA-N 460.578 3.594 0 50 JHAA COc1ccc(CN2C(=O)N(C)C3(CCN(Cc4c[nH]nc4-c4ccc(OC)cc4)CC3)C2=O)cc1 14745326 MHLJGKSTQMKEPP-UHFFFAOYSA-N 489.576 3.523 0 50 JHAA COCCCN1C(=O)N(Cc2ccc3ccccc3c2)C(=O)C12CCN([C@H](C)COC)CC2 14748449 CPUTXYSQWWLPPZ-HXUWFJFHSA-N 453.583 3.510 0 50 JHAA CC(C)Cn1cnc2sc3c(c2c1=O)CC[C@@H](N1CCC(N2C[C@H](C)O[C@H](C)C2)CC1)C3 15000131 QTYPIVDFNDBAQI-WSTZPKSXSA-N 458.672 3.545 0 50 JHAA COCc1c(C(=O)NC[C@@H]2CCCN3CCCC[C@H]23)cnn1-c1ncc(C)c(-c2cccs2)n1 15068652 RAVWJNCMALNRLF-AZUAARDMSA-N 480.638 3.840 0 50 JHAA Cc1cccc(NC(=O)c2cc(NC(=O)[C@H]3CCCC[C@H]3C(=O)O)ccc2N2CCOCC2)c1 15919299 LXEWKVNWRYYKDL-LEWJYISDSA-N 465.550 3.913 0 50 JHAA CN1C(=O)C[C@](CC(=O)N2CCN(Cc3cccs3)CC2)(c2ccc(-c3ccccc3)cc2)C1=O 20598858 GGZOAYXFXAYOEX-NDEPHWFRSA-N 487.625 3.776 0 50 JHAA CC(=O)N1CCN(Cc2ccc3c(c2)CN(C(=O)C[C@H](c2ccccc2)c2ccco2)CCO3)CC1 20601319 FOBRBDZXXQWMDD-AREMUKBSSA-N 487.600 3.887 0 50 JHAA COC(=O)[C@H]1CCCCN1Cc1ccc2c(c1)CN(Cc1cnn(-c3ccccc3)c1)CCO2 55054135 LBQSEWDQAZIYAA-RUZDIDTESA-N 460.578 3.794 0 50 JHAA COc1ccc(OC)c(CN2CCOc3ccc(CN4CCC(O)(c5cccnc5)CC4)cc3C2)c1 55061185 MCRWTXIHRQUHAV-UHFFFAOYSA-N 489.616 3.977 0 50 JHAA COc1cccc(N2C(=O)C[C@H](N3CCN(C(c4ccccc4)c4ccccc4)CC3)C2=O)c1 96316575 UUMOLSFOCTULAF-VWLOTQADSA-N 455.558 3.734 0 50 JHAA O=C1CCN(S(=O)(=O)c2cccc(S(=O)(=O)c3ccc(Cl)cc3)c2)[C@@H]2CCCC[C@@H]12 169697231 MEHACQVQVAQTIV-WOJBJXKFSA-N 467.996 3.695 0 50 JHAA CCNc1ncc(C(=O)N2CCC3(CC2)Cc2cccc(c2)Oc2cccc(c2)CCNC3=O)cn1 952864756 LUALQCYXGCCJOJ-UHFFFAOYSA-N 485.588 3.838 0 50 JHAA O=C(C1[C@H]2[C@H]1[C@H]1C=C[C@H]2[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@H]21)N1CC(CCc2ccccc2)C1 1875329317 QGLWZXDGGZJDSQ-FAEUJZKVSA-N 466.581 3.557 0 50 JHAA CS(C)(=O)=Nc1ccnc(C(=O)N[C@@H](Cc2ccc(F)cc2)[C@@H]2COc3ccccc3O2)c1 2325862107 JNGHSVIJQIIBME-CVDCTZTESA-N 469.538 3.761 0 50 JHAA O=C1CC[C@H](N2Cc3cc(NC(=O)N4CCc5ccccc5[C@H]4c4ccccc4)ccc3C2=O)C(=O)N1 2325896577 AFOKTYSRNVMXSP-AZGAKELHSA-N 494.551 3.627 0 50 JHAA CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1cc(Br)c(O)c(OCC)c1 1131705 WLEVRLVSLLYNIB-UHFFFAOYSA-N 468.344 3.914 0 50 JHAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc4ccccc34)c(=O)n2[C@@H]1c1ccc(OC)cc1 2059794 DFCPMBIYKAGZRL-QKSFETHESA-N 484.577 3.960 0 50 JHAA COc1ccc(C(=O)N[C@H](c2nnc(SCC(=O)Nc3cc(C)ccc3OC)n2C)C(C)C)cc1 2881650 PBWOCFXATCPMJT-QFIPXVFZSA-N 497.621 3.999 0 50 JHAA COc1ccc(CCNC(=O)CSc2nc(N)c3c4c(sc3n2)CCCC4)cc1OC 6144480 DGJAZVZMAQMIRI-UHFFFAOYSA-N 458.609 3.621 0 50 JHAA CCSc1nnc([C@H](C)NC(=O)c2ccc(C(=O)c3cc(OC)ccc3OC)cc2)n1C 11966349 IGMQNOJZFSQTMK-AWEZNQCLSA-N 454.552 3.666 0 50 JHAA CC(C)CN1C(=O)N[C@](Cc2cccc(F)c2)(C2CCN(Cc3ccc4c(c3)OCCO4)CC2)C1=O 12037706 QWAFTACPVFOZSG-MUUNZHRXSA-N 495.595 3.998 0 50 JHAA CNC(=O)c1cn(C2CCCCC2)cc(C(=O)N[C@@H](c2ccncc2)c2ccc(C)cc2)c1=O 12248055 VNVSGKXHQHJXCT-XMMPIXPASA-N 458.562 3.936 0 50 JHAA Cc1nc(CN2C[C@H](OCc3ccncc3)CN(Cc3ccc(F)cc3F)CC2=O)cs1 14746546 AJTHAIDSKSJDKZ-OAQYLSRUSA-N 458.534 3.555 0 50 JHAA C[C@]1(C2CCN(C(=O)c3csc4c3CCCC4)CC2)NC(=O)N(C2Cc3ccccc3C2)C1=O 14880818 ZLBDJZKFHFWWMI-HHHXNRCGSA-N 477.630 3.957 0 50 JHAA COCc1c(C(=O)N(C)Cc2cccc(OC)c2)cnn1-c1nccc(-c2ccccc2OC)n1 14972485 IKRVDCLHXRIGTD-UHFFFAOYSA-N 473.533 3.765 0 50 JHAA Cc1ncc2c(c1CNC(=O)c1ccc3c(c1)OCO3)CCN(C(=O)CSc1ccccc1)C2 14982255 RXJYUGMYBOBULU-UHFFFAOYSA-N 475.570 3.726 0 50 JHAA CN(C(=O)c1ccccn1)[C@@H](Cc1ccccc1)C1CCN(C(=O)Cn2c(=O)oc3ccccc32)CC1 14985314 TVDDGZHSGBVHOV-VWLOTQADSA-N 498.583 3.612 0 50 JHAA COc1cc(/C=c2\sc3nc(-c4ccc(Cl)cc4Cl)nn3c2=O)cc(OC)c1OC 22496912 YGPGPZUEHRSAGU-PXNMLYILSA-N 464.330 3.698 0 50 JHAA CC(C)CN1CC[C@H](CN(C)C(=O)C[C@@]2(c3ccccc3)CC(=O)N(Cc3cccs3)C2=O)C1 299762156 RQARSKOANCXBOJ-ZBLYBZFDSA-N 481.662 3.771 0 50 JHAA COc1ccc(CN2C(=O)N[C@@H](CCC(=O)N[C@@H]3CCCc4c3[nH]c3ccccc43)C2=O)cc1OC 409413804 DPGVYFSATYGMHV-RTWAWAEBSA-N 490.560 3.580 0 50 JHAA biogenic C[C@H](N[C@@H](c1cc(F)cc(Br)c1)C1CC1)C(=O)N1CCN(c2ccccn2)CC1 2325827318 BUKIIQDQYRTAIN-YCRPNKLZSA-N 461.379 3.761 0 50 JHAA CCOC(=O)c1c(NC(=O)[C@@H](C(C)C)N2C(=O)c3ccccc3C2=O)sc(C(C)=O)c1C 939141 FPOMTWGHGKPKJY-QGZVFWFLSA-N 456.520 3.695 0 50 JHAA CCOC(=O)c1ccc(COC(=O)CCc2nc3ccccc3[nH]c2=O)c(Br)c1 1115718 TZEJHWMQLBRNBD-UHFFFAOYSA-N 459.296 3.538 0 50 JHAA COC(=O)[C@@H](C)N1C(=O)S/C(=C/c2ccccc2OCC(=O)Nc2ccc(C)cc2)C1=O 1130656 JDUCRIXHLAQKAO-IYSPOMMRSA-N 454.504 3.610 0 50 JHAA CCN1C(=O)[C@H](CC(=O)Nc2cccc(Cl)c2)N(Cc2ccc(OC)c(OC)c2)C1=S 2233147 YXMCWRNWUJQQGL-KRWDZBQOSA-N 461.971 3.704 0 50 JHAA CCCn1c(=O)c(C(=O)Nc2ccc(C(=O)OCCN(CC)CC)cc2)c(O)c2ccccc21 2289012 FWAMXXMOIZQQJA-UHFFFAOYSA-N 465.550 3.868 0 50 JHAA O=C(CNS(=O)(=O)c1cccc(C(F)(F)F)c1)N1CCN(c2ccc(Cl)c(Cl)c2)CC1 2861019 HWNHPTUJRGPVNT-UHFFFAOYSA-N 496.338 3.639 0 50 JHAA COc1ccc(CCNC(=O)Cn2cnc3sc(C)c(-c4ccc(F)cc4)c3c2=O)cc1OC 6162780 IDXDVUFXPJJITI-UHFFFAOYSA-N 481.549 3.949 0 50 JHAA CCOc1ccc2nc(N3CCC[C@@H](C(=O)N4CCN(c5ccccc5OC)CC4)C3)nc(C)c2c1 11841459 FFBREORPHWPTLN-OAQYLSRUSA-N 489.620 3.911 0 50 JHAA COCc1c(C(=O)N[C@H]2CCOC(C)(C)C2)cnn1-c1nccc(-c2cc(C)sc2C)n1 11978591 AIFHBPFCMYQQRM-INIZCTEOSA-N 455.584 3.841 0 50 JHAA Cc1noc(C)c1CC(=O)N1CCC(Oc2cccc(CN3CCN(c4ccccn4)CC3)c2)CC1 12100132 YRLJNPHRNUWADI-UHFFFAOYSA-N 489.620 3.621 0 50 JHAA Cc1n[nH]c(CC(=O)N2CCC3(CC2)C[C@H]3C(=O)NCCC(c2ccccc2)c2ccccc2)n1 12190452 CUZWMJCGWNQDRU-DEOSSOPVSA-N 471.605 3.623 0 50 JHAA Cc1cnc(-n2ncc(C(=O)NCCN(C)C)c2-c2cccs2)nc1-c1ccc(F)cc1 12338140 AGFQDMVLSKAMCM-UHFFFAOYSA-N 450.543 3.797 0 50 JHAA COc1cccc(Cn2nc(C(=O)NC3CC3)c3c2CCN(Cc2cn(C)c4ccccc24)C3)c1 14540022 BVXAYNRCBYTKMA-UHFFFAOYSA-N 469.589 3.882 0 50 JHAA CCN(CC)CCN(C)C(=O)c1cn(Cc2ccccn2)cc(C(=O)NC2CCCCCCC2)c1=O 14986813 SVHPMOMDGLNTLY-UHFFFAOYSA-N 495.668 3.548 0 50 JHAA COc1ccc(-c2ccccc2)cc1N1C(=O)[C@@H]2C[C@H]1CN2C(=O)Cc1ccc2c(c1)OCO2 14988215 UDXTWQILTINOCD-UNMCSNQZSA-N 456.498 3.650 0 50 JHAA COc1cccc(-n2cc(CN[C@H]3CCc4c(sc5ncn(CC(C)C)c(=O)c45)C3)cn2)c1 14992441 PGRVVHCGMVDVIW-SFHVURJKSA-N 463.607 3.955 0 50 JHAA O=C(CN1C(=O)N[C@@H](c2ccc(Cl)cc2)C2=C1COC2=O)Nc1ccc(F)c(Cl)c1 169764788 DUFRQVOPRWOGGH-SFHVURJKSA-N 450.253 3.648 0 50 JHAA CN(C[C@@H]1CCCN1CC(=O)N1c2ccccc2NC(=O)C[C@H]1C(F)(F)F)c1ccccc1 230059263 UWGMUHJOKKMLKP-RXVVDRJESA-N 460.500 3.894 0 50 JHAA COc1cc2c(cc1OC)CN(C[C@@H]1C(=O)O[C@@H]3CC4=CCC[C@H](C)[C@@]4(C)[C@H](O)[C@@H]31)[C@@H](C)C2 252694020 HEAXKDZPAXOEMH-RQMZEXTKSA-N 455.595 3.735 0 50 JHAA biogenic Cc1nnnn1-c1cccc(NC(=O)[C@H](Cc2cn(C)c3ccccc23)NC(=O)OC(C)(C)C)c1 263588734 XVMOWQRGIYLEOA-NRFANRHFSA-N 475.553 3.537 0 50 JHAA CCOc1ccc(NS(=O)(=O)c2cc(-c3nc(-c4cc(OC)ncn4)no3)ccc2C)cc1 904779941 OYAPMBXUTVVEHC-UHFFFAOYSA-N 467.507 3.710 0 50 JHAA CCc1cc(C(=O)N[C@@H](C)c2ccc(CNC(=O)[C@]3(COC)CC=CCC3)cc2)cc(O)n1 1875359614 KXPGNNMPMOPZGT-HFJWLAOPSA-N 451.567 3.830 0 50 JHAA C[C@@H](NC(=O)Cc1noc(Cn2cnc3sccc3c2=O)n1)c1ccc(Cl)cc1Cl 2325826270 WCYYMECJSLESIJ-SNVBAGLBSA-N 464.334 3.616 0 50 JHAA COc1cc(Cl)ccc1C[C@@H](NC(=O)[C@@H]1CCn2c(cnc2C2CCCCC2)C1)C(=O)O 2325876160 LTMQBRJNFSRPQW-YLJYHZDGSA-N 459.974 3.967 0 50 JHAA Cc1cc(I)ccc1NC(=O)CN(c1c(C)cccc1C)S(C)(=O)=O 1141828 KUSKRBUGGGENGB-UHFFFAOYSA-N 472.348 3.621 0 50 JHAA CCOc1ccc(S(=O)(=O)N(CC(=O)NCc2ccccc2OC)c2ccccc2)cc1 1146596 BAYBXWLCOFVTKK-UHFFFAOYSA-N 454.548 3.606 0 50 JHAA CC(C)Oc1ccc(C(=O)Nc2sc3c(c2C(=O)N[C@@H]2CCS(=O)(=O)C2)CCCC3)cc1 9168032 OIYWUDNOEBNCOP-MRXNPFEDSA-N 476.620 3.583 0 50 JHAA COc1cc(C[C@@]2(CCC(=O)N(C)Cc3cnn(-c4ccccc4C)c3)CCC(=O)N2)ccc1F 11882377 BGBFEMMAGSWOGU-MHZLTWQESA-N 478.568 3.959 0 50 JHAA CCC[C@@]1(C2CCN(C(=O)Cc3cccc4ccccc34)CC2)NC(=O)N(C[C@H]2CCCO2)C1=O 12039459 KRQLMORSYYYZQR-LXFBAYGMSA-N 477.605 3.891 0 50 JHAA COCC(=O)Nc1c(C(=O)OC)n(CCC(C)C)c2ncc(N[C@@H](C)CCn3cccn3)cc12 14530456 URJWOIYMYLOSMV-KRWDZBQOSA-N 470.574 3.541 0 50 JHAA CSc1ccccc1C(=O)N1CCc2c(c(C(=O)N(C)Cc3cscn3)nn2CC2CC2)C1 14532279 KHNWXERGWNASIF-UHFFFAOYSA-N 481.647 3.942 0 50 JHAA CCOC(=O)c1nn(CCc2ccccc2)c2c1CN(C(=O)c1csc(SC)n1)CC2 14533309 OJSQQVBZKFMFDQ-UHFFFAOYSA-N 456.593 3.679 0 50 JHAA Cc1noc(C)c1CC(=O)N1CCOc2ccc(CN3CCC[C@@H](C(=O)c4cccnc4)C3)cc2C1 14952351 CCLYEOYKIBGDOP-HSZRJFAPSA-N 488.588 3.745 0 50 JHAA COc1ccc(OC)c(-c2cc(Cl)c3c(c2)C[C@@H](CNC(=O)C2CCN(C(C)=O)CC2)O3)c1 14970083 UXMNIKLUELZQDT-FQEVSTJZSA-N 472.969 3.702 0 50 JHAA CC[C@@H]1CCCCN1C(=O)c1c(COc2ccc(C)cc2)n(CCN2CCOCC2)c(C)cc1=O 14980487 NLMYXFMODMVXIJ-HSZRJFAPSA-N 481.637 3.781 0 50 JHAA CC(C)Cn1cc(C(=O)N[C@@H](c2ccccn2)C(F)(F)F)c(=O)c(C(=O)N2CCCCCC2)c1 14987861 NDCJSLSCRXXIGU-NRFANRHFSA-N 478.515 3.949 0 50 JHAA COc1ccccc1N(CC(=O)N1CCN(c2ccc(F)cc2)CC1)S(=O)(=O)c1ccc(C)cc1 15919422 VJEUFSNEJQQMFV-UHFFFAOYSA-N 497.592 3.687 0 50 JHAA COc1ccc(NC(=O)CSc2nnc(CCNC(=O)c3ccc(Cl)c(Cl)c3)n2C)cc1 16448636 PXPCUPSENFEDSV-UHFFFAOYSA-N 494.404 3.834 0 50 JHAA Oc1c([C@H](c2ccc(Br)cc2)N2CCOCC2)sc2nc(-c3ccco3)nn12 22852085 SIFVSOCWLVYJOI-HNNXBMFYSA-N 461.341 3.941 0 50 JHAA Cc1ccc(S(=O)(=O)N2C[C@H](C)N(C(=O)CSc3nc4ccccc4[nH]3)[C@H]2C(C)C)cc1 52487587 CSVQMJBBCLNODH-JTSKRJEESA-N 472.636 3.867 0 50 JHAA O=C(c1ccccc1)[C@@H]1[C@@H]2C(=O)N(C[C@@H]3CCCO3)C(=O)[C@H]2[C@@H]2C=Cc3cc(Cl)ccc3N21 245255281 GZLLFRIVKOZMQF-ZRGHIBABSA-N 462.933 3.587 0 50 JHAA C[C@]1(c2ccc3c(c2)OCCO3)NC(=O)N(CN2CCC[C@H]2c2nc3ccccc3s2)C1=O 252444275 KOTWCUZTCIHSIM-BXKMTCNYSA-N 464.547 3.629 0 50 JHAA O=C1CC[C@@H](c2ccccc2)CCNC(=O)CN(C(=O)CCc2c[nH]c3ccccc23)CCCN1 1875242700 YFOJYBXKUKWDLT-JOCHJYFZSA-N 474.605 3.519 0 50 JHAA CCOc1ccc(N(CC(=O)N2CCN(c3ccccc3)CC2)S(=O)(=O)c2ccccc2)cc1 829794 OWUSGOSBBLXHRS-UHFFFAOYSA-N 479.602 3.629 0 50 JHAA CCOC(=O)[C@@H](C)Oc1ccccc1[C@H]1NC(=O)NC(C)=C1C(=O)Nc1ccc(C)c(C)c1 1123489 WSTFXSAIFZIREN-VGOFRKELSA-N 451.523 3.900 0 50 JHAA COc1ccc(C(=O)Nc2ccccc2C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)cc1 1210980 LALOFAYUIQWXSX-QHCPKHFHSA-N 457.486 3.855 0 50 JHAA biogenic,in-vitro Cc1ccc(S(=O)(=O)Nc2cc(NS(=O)(=O)c3cc(N)ccc3C)cc(C)c2C)c(N)c1 4244413 HNVOGSPZCJZKKS-UHFFFAOYSA-N 474.608 3.686 0 50 JHAA O=C(CSc1ncn(-c2ccccc2)n1)Nc1cc(C(F)(F)F)ccc1N1CCOCC1 9235819 FODRIHRGPMHIRI-UHFFFAOYSA-N 463.485 3.854 0 50 JHAA COc1ccc(-c2nnc3c4ccccc4c(C)nn23)cc1S(=O)(=O)NCc1ccccc1 9424088 ABZAXHJYSBVWNF-UHFFFAOYSA-N 459.531 3.740 0 50 JHAA Cc1ccccc1[C@]1(CC(=O)N(CC2CC2)C[C@H]2CCCO2)CC(=O)N(Cc2ccccc2)C1=O 11869380 PHELPROGGBPLFE-GIGWZHCTSA-N 474.601 4.000 0 50 JHAA COc1cccc(C[C@H](C2CCN(C(=O)c3ccc(F)cc3)CC2)N(C)C(=O)c2ccn(C)n2)c1 12041585 YOFBYKSJRTXDRB-RUZDIDTESA-N 478.568 3.804 0 50 JHAA CCOC(=O)N1CCN(C(=O)[C@H]2CC23CCN(Cc2cccc(C(F)(F)F)c2)CC3)CC1 12160584 LEBCFJSZULOHGA-LJQANCHMSA-N 453.505 3.608 0 50 JHAA O=C(NCc1nnc(SC[C@@H]2CCCO2)n1-c1cccc(C(F)(F)F)c1)c1ccccn1 12247519 GNBCTGAOBDQWCN-INIZCTEOSA-N 463.485 3.882 0 50 JHAA COC(=O)c1c(NC(=O)[C@@H]2CCCO2)c2cc(NC3CCOCC3)cnc2n1Cc1ccccc1 14534050 PTYMIOJQLGFYDZ-NRFANRHFSA-N 478.549 3.580 0 50 JHAA Cc1ccc2nc(-c3ccc4c(c3)OCO4)cc(C(=O)NCc3ccc(S(N)(=O)=O)cc3)c2c1 16392736 FPKXKXCDJGVYLE-UHFFFAOYSA-N 475.526 3.516 0 50 JHAA O=C(Nc1ccc(F)c(F)c1)[C@H]1CC12CCN(C(=O)C1(N3CCOCC3)CCCCC1)CC2 23128749 QMFOEOBDFZWOCL-LJQANCHMSA-N 461.553 3.567 0 50 JHAA O=C(Nc1ccc(N2C(=O)[C@@H]3CC=CC[C@H]3C2=O)cc1)c1ccc(N2C(=O)[C@H]3CC=CC[C@H]3C2=O)cc1 100105201 JLQPTLUYJJYSHO-UEQSERJNSA-N 495.535 3.850 0 50 JHAA C[C@@H](Oc1cc(C#CCNC(=O)CN2CCCC2)cnc1N)c1c(Cl)ccc(F)c1Cl 113938587 OPDUCFJPVNFXMT-CQSZACIVSA-N 465.356 3.813 0 50 JHAA Cc1cc(=O)c(O)c([C@H](CC(=O)N2CCc3c([nH]c4ccccc34)C2)c2ccc(C(=O)O)cc2)o1 217888509 HVMQDLFASONLLW-HXUWFJFHSA-N 472.497 3.940 0 50 JHAA biogenic Cn1cc(C[C@H](NC(=O)OC(C)(C)C)C(=O)NCCn2cnc3ccccc32)c2ccccc21 263587436 GWORMESSWDNUJA-NRFANRHFSA-N 461.566 3.780 0 50 JHAA COc1ccc(C(=O)N(Cc2ccc(OC)c(OCC3(C)COC3)c2)C[C@@H]2CCCO2)cc1 299756025 BNTPRQGDVWBJNR-QFIPXVFZSA-N 455.551 3.941 0 50 JHAA O=C(c1c(F)cccc1F)N1CCC2(CC1)C[C@@H]2C(=O)N1CCN(Cc2ccccc2)CC1 299762281 SXWUHSWSBBFHFQ-HXUWFJFHSA-N 453.533 3.552 0 50 JHAA COc1ccc(CN2CCN(c3ccccc3C)CC2)cc1OCCNC(=O)c1cccnc1 299788149 XBSDEEZBDRSLBZ-UHFFFAOYSA-N 460.578 3.530 0 50 JHAA CC(C)OC(=O)c1cc(NC(=O)c2nn(C)cc2Br)cc(C(=O)OC(C)C)c1 651109 KMQDMPCSMXLDHK-UHFFFAOYSA-N 452.305 3.565 0 50 JHAA COc1cc([C@@H]2NC(=O)N(C)C(C)=C2C(=O)OCc2ccccc2)cc(Br)c1O 831857 FVYOXCKERZQTJN-SFHVURJKSA-N 461.312 3.877 0 50 JHAA O=C(O)c1ccc(C(c2ccc(C(=O)O)c(C(=O)O)c2)(C(F)(F)F)C(F)(F)F)cc1C(=O)O 2379670 APXJLYIVOFARRM-UHFFFAOYSA-N 480.269 3.890 0 50 JHAA O=C(Nc1nnc(SCc2ccccc2)s1)c1cccc(S(=O)(=O)N2CCCC2)c1 2586499 RYOMDZYKZKDCPY-UHFFFAOYSA-N 460.606 3.867 0 50 JHAA COc1ccc(-c2cc(C(F)F)n3ncc(C(=O)N(C)Cc4c(C)nn(C)c4C)c3n2)cc1 2770634 IUCDLMSNQROKHF-UHFFFAOYSA-N 454.481 3.965 0 50 JHAA CCC(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3cc(Cl)ccc3OC)cc2)CC1 4121687 RNJRZHILFCEKTC-UHFFFAOYSA-N 460.987 3.534 0 50 JHAA O=C(C1CCCCC1)N1CCC([C@@]2(c3cccnc3)NC(=O)N(Cc3ccc(F)cc3)C2=O)CC1 11787047 IEUDSXCUPFRDRM-MHZLTWQESA-N 478.568 3.987 0 50 JHAA CCN1CCC[C@@H]1CNC(=O)[C@H]1C[C@@H](C(=O)Nc2ccc3c(c2)CCC3)CN(Cc2ccccc2)C1 14542003 GLIRHGOFYYTMIN-ZRRKCSAHSA-N 488.676 3.853 0 50 JHAA COc1ccc(/C=C/CN2CCc3nnc([C@H](C)NC(=O)c4cc(F)ccc4F)n3CC2)cc1 14881925 RWYWSTOEKANYGB-IDOMTICXSA-N 467.520 3.627 0 50 JHAA COCCn1cc(C(=O)NCCc2cccc(Cl)c2)c(=O)c(C(=O)NC2CCCCCC2)c1 14988279 WGOZCLLAZLOYMZ-UHFFFAOYSA-N 474.001 3.573 0 50 JHAA COC(=O)[C@@H]1CCCN1C(=O)Cc1ccc(N2CCC(NCc3ccc(Cl)s3)CC2)cc1 15069296 LFBVEKCAVNTXNY-NRFANRHFSA-N 476.042 3.867 0 50 JHAA COc1cc(NC(=O)C2CCN(C(=O)c3ncn4c3CO[C@H](c3ccccc3)C4)CC2)cc(OC)c1 169758742 WALRALCHQQDNLF-DEOSSOPVSA-N 490.560 3.663 0 50 JHAA CCc1cc(C(=O)N2CCC3(CC2)Cc2cccc(c2)Oc2cccc(c2)CCNC3=O)n[nH]1 952862606 CFIVYMUKZSSXSO-UHFFFAOYSA-N 458.562 3.902 0 50 JHAA O=C(O)[C@H](Cc1c[nH]c2cc(F)ccc12)NC(=O)[C@@H]1CCOc2ccc(Br)cc21 2325877309 OLSYIPDWLWSNTA-QAPCUYQASA-N 461.287 3.748 0 50 JHAA COC(=O)c1ccccc1NC(=S)NC(=O)c1ccc(C)c(I)c1 677243 MAHQVFROGSRLQP-UHFFFAOYSA-N 454.289 3.513 0 50 JHAA CCC(=O)N1CCN(c2ccc(NC(=O)c3cccc(I)c3)cc2)CC1 1065770 AFKPSPWRPAJZLH-UHFFFAOYSA-N 463.319 3.602 0 50 JHAA CN(Cc1ccccc1)C(=O)C1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1 1093669 CEQGHTMKBAQEJB-UHFFFAOYSA-N 451.386 3.508 0 50 JHAA C[C@@H](NC(=O)c1ccccc1NC(=O)CN(c1ccccc1F)S(C)(=O)=O)c1ccccc1 1139409 GVBLDIUCZIGVLS-QGZVFWFLSA-N 469.538 3.721 0 50 JHAA O=C(CN(c1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccccc1)NCc1ccccn1 1172439 CMVPLLXTDBBANB-UHFFFAOYSA-N 450.347 3.900 0 50 JHAA Cc1ccn(Cc2nnc(SCC(=O)Nc3ccn(Cc4ccc(Cl)cc4Cl)n3)o2)n1 2806630 ZSSUNDORCBVQNX-UHFFFAOYSA-N 478.365 3.905 0 50 JHAA CCc1nnc(NS(=O)(=O)c2ccc(NC(=O)COc3ccc(Cl)cc3C)cc2)s1 2994378 OTCVQZKWEQWGBL-UHFFFAOYSA-N 466.972 3.881 0 50 JHAA Cc1nonc1CNC(=O)[C@@H]1CCCN(c2cccc3c2C(=O)N(C2CCCCCCC2)C3=O)C1 11784261 WNXNXBRXKCFATJ-GOSISDBHSA-N 479.581 3.620 0 50 JHAA Cc1cc(Cl)ccc1O[C@@H](C)C(=O)N1CCC([C@]2(Cc3ccccc3F)NC(=O)NC2=O)CC1 11787416 QSJNHDQKKGJLMQ-LMKMVOKYSA-N 487.959 3.614 0 50 JHAA COc1ccc(CCN2C(=O)N[C@](C)(C3CCN(Cc4c[nH]nc4-c4ccccc4)CC3)C2=O)cc1 12151106 BLAJMSZOTKJBQB-MUUNZHRXSA-N 487.604 3.851 0 50 JHAA Cc1ncc2c(c1CNS(=O)(=O)Cc1ccccc1)CCN(C(=O)[C@@H](C)c1ccccc1)C2 12243006 JBNSXXVIHRPWJB-IBGZPJMESA-N 463.603 3.698 0 50 JHAA COC[C@H](C)Nc1cnc2c(c1)c(NC(=O)[C@H]1CCCO1)c(C(=O)OC)n2CCc1ccccc1 14533665 WJHLWVWCVYHGMH-LAUBAEHRSA-N 480.565 3.630 0 50 JHAA CCOc1ccccc1CN1CCc2nnc([C@H](CC(C)C)NC(=O)c3ccc(COC)o3)n2CC1 14966572 VWOOMKOIUFUFAO-QFIPXVFZSA-N 495.624 3.992 0 50 JHAA C[C@H](C(=O)NCCN1Cc2ccccc2O[C@H](c2ccccc2F)C1)c1n[nH]c(=O)c2ccccc12 19866609 IEQAWYCHGBSWSI-BVZFJXPGSA-N 486.547 3.918 0 50 JHAA CCn1ncc(S(=O)(=O)Nc2cc(OCC(F)(F)F)cc(OCC(F)(F)F)c2)c1C 20214060 UIRIPGFSZVZZFH-UHFFFAOYSA-N 461.384 3.894 0 50 JHAA COC(=O)c1ccc(N2C(=O)C[C@H](N(Cc3ccco3)C(=S)Nc3ccccc3)C2=O)cc1 22077418 OSTSBLHRPJNXNQ-FQEVSTJZSA-N 463.515 3.597 0 50 JHAA COCc1c(C(=O)NC[C@H]2C(=O)Nc3ccccc32)c(=O)cc(C)n1Cc1cccc2ccccc12 102495186 FODITXZEGQISQK-HSZRJFAPSA-N 481.552 3.970 0 50 JHAA COc1cc([C@@H]2[C@@H]3C(=O)N(c4ccc(F)cc4)C(=O)[C@@H]3ON2c2ccccc2)cc(OC)c1OC 226819991 JWRCGTJYUIJFDO-WMTXJRDZSA-N 478.476 3.903 0 50 JHAA COc1cccc(C[C@H](C2CCN(C(=O)[C@H]3C[C@@H]4C=C[C@H]3C4)CC2)N(C)C(=O)C2CCOCC2)c1 299766349 ISMOODNMQAEZBK-JXHGYLODSA-N 480.649 3.942 0 50 JHAA O=C1CC[C@@H](c2ccccc2)CCNC(=O)CN(Cc2ccc(-c3cc[nH]n3)s2)CCCN1 1875240683 XGDPBBFSNPSIMG-HXUWFJFHSA-N 465.623 3.530 0 50 JHAA O=C([C@@H]1[C@H]2[C@H]1[C@H]1C=C[C@H]2[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]21)N1CC[C@H](Cc2ccccc2)C1 1875329486 YYXYWWNCLFOJAB-KJGQAQINSA-N 466.581 3.557 0 50 JHAA O=C(NCC[C@@H]1CN(c2ncnc3n[nH]cc23)c2ccccc21)Nc1cccc(N2CCC2=O)c1 1875368997 LQQSRBDCQXIRMP-MRXNPFEDSA-N 468.521 3.537 0 50 JHAA C[C@H](CCc1ccc(I)cc1)N=c1ccn2ncc(Br)c2[nH]1 2325839738 CRWHSIRBTWOEGK-LLVKDONJSA-N 471.140 3.952 0 50 JHAA COc1ccc(C(=O)NCc2nnc(SCc3nc4ccccc4c(=O)[nH]3)n2-c2ccccc2)cc1 1065894 UIXGCUDCUHYLLS-UHFFFAOYSA-N 498.568 3.735 0 50 JHAA CCCC1=C(C(=O)OCC)[C@@H](c2ccccc2OC)n2c(s/c(=C/c3ccsc3)c2=O)=N1 8399189 PCFLKPCEHFCFPV-UBXANZILSA-N 468.600 3.649 0 50 JHAA O=C1N[C@@](c2ccccn2)(C2CCN(Cc3c(F)cccc3Cl)CC2)C(=O)N1C[C@@H]1CCCO1 11912524 OSZLZYASCFSWGR-AVRWGWEMSA-N 486.975 3.712 0 50 JHAA CC(C)CCNC(=O)c1cn(C2CCCC2)cc(C(=O)N[C@H]2CCN(Cc3ccccc3)C2)c1=O 12282164 LJLNHSNNUROCQU-QFIPXVFZSA-N 478.637 3.744 0 50 JHAA COc1ccc(-c2nc(Cn3c(=O)c4cccnc4n(-c4ccccc4OC)c3=O)c(C)o2)cc1 12372649 MAHPTXUYQYEBCO-UHFFFAOYSA-N 470.485 3.576 0 50 JHAA Cc1nonc1C(=O)N1CCc2c(cc(-c3ccccc3Cl)c(=O)n2Cc2ccncc2)C1 14540785 USVQWGPRJNBAJS-UHFFFAOYSA-N 461.909 3.502 0 50 JHAA Cn1nc(C(=O)N2CCCC2)c2c1CC[C@@H](N1CCC(O)(c3cccc(C(F)(F)F)c3)CC1)C2 14731722 KEOJTIASNQTTLR-LJQANCHMSA-N 476.543 3.516 0 50 JHAA COc1ccc([C@H]2c3cc(OC)c(OC)cc3CCN2[C@@H]2CC(=O)N(c3ccccc3)C2=O)cc1 16512071 GNXPZTNCMQGVPS-KCWPFWIISA-N 472.541 3.992 0 50 JHAA Cc1cc(C)n(-c2ccc(N3CCN(C(=O)c4c(-c5ccccc5Cl)noc4C)CC3)nn2)n1 67613257 JLUZNXVJXYLHPQ-UHFFFAOYSA-N 477.956 3.858 0 50 JHAA COc1cccc(C[Sn](c2ccccc2)(c2ccccc2)c2ccccc2)c1 169820074 AOWWKBQQETUEGA-UHFFFAOYSA-N 471.188 3.947 0 50 JHAA O=C(C[C@@H]1C(=O)N[C@H]2CCCC[C@H]2N1C(=O)Nc1ccc(Cl)cc1)Nc1ccc2c(c1)OCO2 230024357 VXNZSQOJPTWNOM-IPMKNSEASA-N 484.940 3.741 0 50 JHAA Cc1c(NC(=O)CCN2C(=O)[C@H]3[C@H]4C=C[C@H]([C@H]3C2=O)[C@@H]2C[C@@H]42)ccc(Br)c1Cl 239403139 RNIYEEJXEJHSBB-RDXDGJJNSA-N 463.759 3.793 0 50 JHAA COc1cc(C=c2sc3nc(-c4ccc(Cl)cc4Cl)nn3c2=O)cc(OC)c1OC 254297937 YGPGPZUEHRSAGU-UHFFFAOYSA-N 464.330 3.698 0 50 JHAA Cc1oc(-c2ccccc2NS(=O)(=O)Cc2ccccc2)nc1CNC(=O)[C@H]1CCCCN1C 299755204 BEVKXNITWXKCGR-HSZRJFAPSA-N 482.606 3.692 0 50 JHAA Cc1ccc([C@H](OC[C@H](O)CN(C)[C@H](C)c2ccc(S(N)(=O)=O)cc2)c2ccccc2)cc1 680870075 RSZHFVCZFNRGNA-OLLUBJOZSA-N 468.619 3.802 0 50 JHAA C[C@@H](CNC(=O)[C@H]1CCCCN1S(=O)(=O)c1ccc(Br)cc1)c1cccs1 1875354327 DNRPAHOSEVDCKQ-WMLDXEAASA-N 471.442 3.974 0 50 JHAA CCOC(=O)c1c(NC(=O)COC(=O)[C@H]2CCC(C)(C)c3ccccc32)sc(C(N)=O)c1C 2325707905 XRRFAJWCJCOODB-HNNXBMFYSA-N 472.563 3.669 0 50 JHAA COC(=O)c1c(C(=O)OC)c2cc(-c3cccs3)ncn2c1C(=O)c1ccc(OC)c(OC)c1 633132 VHUFRCCSKYIZPK-UHFFFAOYSA-N 480.498 3.884 0 50 JHAA COc1ccc(NC(=O)CN(c2cc(C)ccc2OC)S(=O)(=O)c2ccccc2)c(OC)c1 824176 JTGGHEMVWQUGHI-UHFFFAOYSA-N 470.547 3.855 0 50 JHAA COC(=O)CN1C(=S)N(C)C(=O)/C1=C/c1ccccc1OCc1ccc(Br)cc1 1128809 IGHUPSZUHVYOLB-BOPFTXTBSA-N 475.364 3.601 0 50 JHAA CCn1nnnc1-c1ccc(OC)c(S(=O)(=O)Nc2cc(C(F)(F)F)ccc2Cl)c1 1144542 CGQANWYYAOUSNA-UHFFFAOYSA-N 461.853 3.842 0 50 JHAA COC(=O)CC[C@H]1CN(Cc2ccccc2)CC[C@@H]1N1CCc2cc(OC)c(OC)cc2C1 8856865 STCFINHHCXKXIR-UPVQGACJSA-N 452.595 3.906 0 50 JHAA CC[C@@H]1C(=O)NCCN1Cc1ccc2c(c1)CN(Cc1cccn1-c1ccc(Cl)cn1)CCO2 12021111 NOWQMXIFLDGEEP-HSZRJFAPSA-N 480.012 3.631 0 50 JHAA COCCN1C(=O)N(Cc2ccccc2)C2(CCN(Cc3nc4ccccc4s3)CC2)C1=O 14748342 FNFCHUBOBDNVEQ-UHFFFAOYSA-N 464.591 3.742 0 50 JHAA CSCCC(=O)N(C)[C@H](Cc1ccccc1F)C1CCN(C(=O)Cc2cscn2)CC1 15004800 QRUNBDMBTVTYPE-OAQYLSRUSA-N 463.644 3.886 0 50 JHAA Cn1ccnc1[C@@H](O)C1CCN(C(=O)CCN2Cc3ccccc3O[C@@H](c3ccccc3)C2)CC1 104457864 YZAUVLVRPXYSCY-VPUSJEBWSA-N 474.605 3.718 0 50 JHAA O=C1C[C@H](C(=O)N2CCCC[C@@H]2c2cccnc2)CN1c1n[nH]c2cc(Br)ccc12 409415238 XVHGAGCJMSGION-HNAYVOBHSA-N 468.355 3.827 0 50 JHAA CC[C@H](C)NC(=O)c1cccc(CNC(=O)[C@H]2CCCN2C(=O)c2ccc3ccccc3c2O)c1 436807060 JZTNDFBDBUQGEQ-MHECFPHRSA-N 473.573 3.995 0 50 JHAA Cn1c(O)nc2ncc(-c3cccc(C(=O)N4CCN(c5ccc6ccccc6n5)CC4)c3)cc21 475226509 AJLITSMKTRBLFI-UHFFFAOYSA-N 464.529 3.852 0 50 JHAA COC(=O)c1cccnc1NCc1cn(Cc2nc3cccc(F)c3n2-c2ccccc2)nn1 1875342413 QJRFVWLGMVAESW-UHFFFAOYSA-N 457.469 3.598 0 50 JHAA CN1CCN(c2nc3ccc(NC(=O)c4cncc5nc(C(F)(F)F)n(C)c45)cc3s2)CC1 2325776782 YTCOBMJVNPTPEM-UHFFFAOYSA-N 475.500 3.601 0 50 JHAA COc1ccc(N(CC(=O)Nc2ccc(OC)cc2OC)S(=O)(=O)c2ccc(C)cc2)cc1 817018 BZSMHGUXZXXKKV-UHFFFAOYSA-N 470.547 3.855 0 50 JHAA COc1ccc(NC(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1 1145059 DXSRUPPGISRTDU-UHFFFAOYSA-N 474.510 3.686 0 50 JHAA CS(=O)(=O)N1CCC(C(=O)Nc2nn(Cc3ccc(Cl)cc3Cl)cc2Cl)CC1 2805044 YFDYONWTLMFEOF-UHFFFAOYSA-N 465.790 3.502 0 50 JHAA CCCOc1ccc(/C=c2/sc3n(c2=O)[C@H](c2ccc(OC)cc2)C(C(=O)OCC)=C(C)N=3)cc1 3258849 XAXXNDDUTFLZKF-GOOXQAOHSA-N 492.597 3.596 0 50 JHAA CCC(CC)C(=O)N1CCC([C@]2(c3cccnc3)NC(=O)N(CCc3cccs3)C2=O)CC1 12039340 UQYGYZSLMOEUFC-RUZDIDTESA-N 468.623 3.808 0 50 JHAA CN(Cc1ccco1)C(=O)c1cn(Cc2ccccn2)cc(C(=O)NC2CCCCCCC2)c1=O 12242698 MFZUSFOUCCTLQR-UHFFFAOYSA-N 476.577 4.000 0 50 JHAA COc1ccccc1[C@@]1(CC(=O)N(Cc2c(C)nn(C)c2C)C(C)C)CC(=O)N(C2CCCC2)C1=O 14995704 KMXRHDNYZXJZIV-MUUNZHRXSA-N 494.636 3.812 0 50 JHAA CN(Cc1ccc(-n2cccn2)cc1)C(=O)c1cn(C2CC2)cc(C(=O)NC2CCCCC2)c1=O 14997199 PHFZLEMMQRTPHR-UHFFFAOYSA-N 473.577 3.704 0 50 JHAA O=C(NCc1ccsc1)c1cn(C[C@H]2CCCO2)cc(C(=O)NC2CCCCCCC2)c1=O 14997890 PMONIRJIRHRZNV-HXUWFJFHSA-N 471.623 3.862 0 50 JHAA COC(=O)CN(C)Cc1ccc2c(NC(=O)c3c(F)cccc3Cl)c(C(=O)OC)sc2n1 15007703 LJKHFYIGRTYGLC-UHFFFAOYSA-N 479.917 3.733 0 50 JHAA O=C(c1cnc2scc(-c3ccc(F)cc3)n2c1=O)N1CCN(c2ccc(F)cc2)CC1 16661442 QKYNRFPCONCYDP-UHFFFAOYSA-N 452.486 3.664 0 50 JHAA O=C(CSc1nnc(CN2CCOCC2)n1-c1ccccc1)Nc1cccc(C(F)(F)F)c1 20481319 GRVFEUAYHOYTGE-UHFFFAOYSA-N 477.512 3.849 0 50 JHAA CCc1c(C(=O)N2CCN([C@@H]3CCc4ccccc4C3)CC2)c(=O)cc(C)n1Cc1ccc(C)o1 55226183 ATEDLSINAMSIOA-XMMPIXPASA-N 473.617 3.984 0 50 JHAA O=C(NCc1ncc(C(F)(F)F)cc1Cl)[C@@H]1CCCN1S(=O)(=O)c1ccc(Cl)cc1 263640071 WCHPKIPJJSNBMI-INIZCTEOSA-N 482.311 3.877 0 50 JHAA COCCn1ccc2c(OCC(=O)N[C@H]3CC[C@H](CN4Cc5ccccc5C4=O)CC3)cccc21 1775968596 YMVPZJXTTKCEBW-AQYVVDRMSA-N 475.589 3.998 0 50 JHAA C[C@@H]1C[C@H](c2ccccc2)CN1C(=O)[C@@H]1[C@H]2[C@H]1[C@H]1C=C[C@H]2[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]21 1875329425 VGJPZUVNEXRZBZ-NVOFFLFSSA-N 466.581 3.870 0 50 JHAA CC(C)c1c(NC(=O)[C@H]2CCCN(C(=O)COc3ccccc3)C2)c(=O)n(-c2ccccc2)n1C 2325850789 HWGOYLPAPKHASF-FQEVSTJZSA-N 476.577 3.556 0 50 JHAA COc1ccc(C)cc1N(CC(=O)N(Cc1ccccc1)Cc1ccccc1)S(C)(=O)=O 652388 WJSOJQVPRQJUCU-UHFFFAOYSA-N 452.576 3.999 0 50 JHAA COc1ccc(S(=O)(=O)N(CC(=O)N2CCCC2)c2ccc(C)cc2)cc1Br 824271 OGNKZHMGWIRWCI-UHFFFAOYSA-N 467.385 3.584 0 50 JHAA C[C@H]1CCc2c(sc3nc(SCC(=O)NC[C@H]4CCCO4)n(-c4ccccc4)c(=O)c23)C1 1098152 KPMIWBQHNYXJKC-DOTOQJQBSA-N 469.632 3.959 0 50 JHAA CS(=O)(=O)N(CC(=O)Nc1ccccc1C(=O)NCc1ccccc1)c1ccccc1Cl 1150112 YUUBZSZSTFCZOO-UHFFFAOYSA-N 471.966 3.675 0 50 JHAA CCOC(=O)c1c(NC(=O)COc2ccc(Cl)cc2C)sc2c1CCN(C(C)=O)C2 2784249 JFOGBYZZTOMVLO-UHFFFAOYSA-N 450.944 3.809 0 50 JHAA CCn1c(CNC(=O)c2ccc(C)cc2)nnc1SCC(=O)Nc1nc2ccccc2s1 2841105 SGIWWMSGJJFWNF-UHFFFAOYSA-N 466.592 3.877 0 50 JHAA CCc1cc(I)ccc1NC(=S)NC(=O)c1ccc2c(c1)OCCO2 2881335 GOCXFEWZKACLJS-UHFFFAOYSA-N 468.316 3.752 0 50 JHAA COc1ccc(CCNC(=O)CN(c2ccccc2OC)S(=O)(=O)c2ccc(C)cc2)cc1 2989836 UJRWYSPUBHPXOL-UHFFFAOYSA-N 468.575 3.566 0 50 JHAA biogenic CCCOc1ccc(N2C[C@@H](C(=O)Nc3ccccc3C(=O)NCc3ccco3)CC2=O)cc1 4196657 RSYZHANGAAWRHR-SFHVURJKSA-N 461.518 3.990 0 50 JHAA COc1cc(OC)nc(NC(=O)CSc2nnc(-c3ccccc3)n2C2CCCCC2)n1 4197125 GMNBJJDCWZMJEG-UHFFFAOYSA-N 454.556 3.988 0 50 JHAA Cn1c(SCC(=O)N2CCCc3ccccc32)ncc(C(=O)Nc2ccc(Cl)cc2)c1=O 8601444 IRERULQXUABTDQ-UHFFFAOYSA-N 468.966 3.758 0 50 JHAA O=C(NCCn1ccnc1)[C@@H]1C[C@@H](Sc2ccc(F)cc2)CN1Cc1cc(F)ccc1F 11789995 YOVJTWDJTYCPCO-IRLDBZIGSA-N 460.525 3.852 0 50 JHAA CC[C@H](NC(=O)C1CCN(c2nc(C)c3ccc(S(C)(=O)=O)cc3n2)CC1)c1cccs1 12054542 GTHZWJFGHUGAMD-IBGZPJMESA-N 472.636 3.887 0 50 JHAA COC(=O)c1c(S(=O)(=O)N2CCCCCCC2)sc2c1CCN(C(=O)c1cccc(C)c1)C2 12572056 IXILQHGWDZGLKS-UHFFFAOYSA-N 490.647 3.996 0 50 JHAA CCOC(=O)c1nn(Cc2cccc(OC)c2)c2c1CN(C(=O)c1csc(C(C)C)n1)CC2 14533558 JUUWVKNEISRHKS-UHFFFAOYSA-N 468.579 3.895 0 50 JHAA O=C1N(CCCc2cccnc2)C(=O)C2(CCN(Cc3ccc(CO)o3)CC2)N1Cc1ccccc1 14542471 FBFWGISEOKXEGT-UHFFFAOYSA-N 488.588 3.599 0 50 JHAA O=C(CC1CCCCC1)N1CCc2c(c(C(=O)N3CCC(O)CC3)nn2CCCc2ccccc2)C1 14753243 OPWQCOYLTMXAAS-UHFFFAOYSA-N 492.664 3.968 0 50 JHAA Cc1c(N2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)c(=O)n(-c2ccccc2)n1C 16225422 LXGYWNYTWOUMCL-XIGIHCPSSA-N 461.521 3.881 0 50 JHAA O=C(c1cccc(Cl)c1)N(Cc1ccc(OCCN2CCOCC2)cc1)C[C@H]1CCCO1 20601185 HAKHWOGLPMPLRO-XMMPIXPASA-N 458.986 3.872 0 50 JHAA CCn1ncc(Br)c1CNC(=O)Cn1nc(C)c2c(C(F)(F)F)cc(C3CC3)nc21 20602465 CJYVVQGRDNZJHD-UHFFFAOYSA-N 485.308 3.931 0 50 JHAA Cc1cc(C)c2c(c1)[C@]1(C(=O)N2)[C@@H]2C(=O)N(c3ccccc3C(F)(F)F)C(=O)[C@H]2[C@H]2CCCN21 248343148 ZVENPOCPTBEMON-XMODTWTHSA-N 469.463 3.753 0 50 JHAA COc1ccc(CN2CCN(c3ccccc3C)CC2)cc1OCCNC(=O)c1ccccn1 299786683 OLLHQIBPZWPIPE-UHFFFAOYSA-N 460.578 3.530 0 50 JHAA CN(C)S(=O)(=O)N1C[C@@H]2CN(Cc3ccc(Cl)s3)C[C@@]2(CCc2ccccc2)C1 1772811061 NUBUJVJJXLAIPD-RXVVDRJESA-N 454.061 3.575 0 50 JHAA CCCNC(=O)[C@H]1CC[C@H](Cn2c(=O)c3sccc3n(Cc3ccccc3C)c2=O)CC1 1775953544 LFOXXJZRSLSPFO-WGSAOQKQSA-N 453.608 3.914 0 50 JHAA O=S(=O)(Nc1nc(C[C@@H]2CCOC2)cs1)c1ccc(I)cc1Cl 1875334362 LDCRAXANEGWPFQ-VIFPVBQESA-N 484.768 3.781 0 50 JHAA O=C(N[C@@H](Cn1cccn1)c1ccccc1)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1 1875345047 UCDGPFFDBBHZNG-DEOSSOPVSA-N 472.570 3.806 0 50 JHAA CC(=O)N[C@@H](CC(=O)Nc1cccc(-n2ncc(C(=O)O)c2C(F)(F)F)c1)c1cccs1 2325876283 PGHVFUQVAKKLIT-HNNXBMFYSA-N 466.441 3.857 0 50 JHAA CCn1nc(CC(C)C)cc1C(=O)N1CCCCN[C@@H](c2ccccc2)CC(=O)NCCC1 2356162027 URZNKPRVFSMQQP-HSZRJFAPSA-N 453.631 3.565 0 50 JHAA CCOC(=O)c1ccc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(Cl)cc3)C2)cc1 1117913 WFFUPVRCDIKLJR-INIZCTEOSA-N 450.944 3.556 0 50 JHAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3c(F)cccc3Cl)c(=O)n2[C@H]1c1ccc(C)cc1 2058872 QBWPEESTXDKYLE-JCAJYURWSA-N 470.953 3.899 0 50 JHAA COc1ccc(C(=O)NCCc2nnc(SCC(=O)Nc3cccc(Cl)c3Cl)n2C)cc1 2867035 JYNYLQOZKXPMJG-UHFFFAOYSA-N 494.404 3.834 0 50 JHAA COc1cccc(N(CC(=O)NCCSCc2ccco2)S(=O)(=O)c2ccccc2)c1 2989778 VZYFFXWQTVVKSD-UHFFFAOYSA-N 460.577 3.533 0 50 JHAA Cn1c(SCC(=O)N2CCOCC2)nnc1-c1ccc(NC(=O)c2ccc(C(C)(C)C)cc2)cc1 2993325 GFLZTRPYANDCPI-UHFFFAOYSA-N 493.633 3.983 0 50 JHAA Cc1ccc(N(CC(=O)NCCOc2ccc(F)cc2)S(=O)(=O)c2ccccc2)cc1C 3145019 NDCZYNOQSYTASI-UHFFFAOYSA-N 456.539 3.833 0 50 JHAA Cc1ncc2c(c1CNC(=O)c1ccc3c(c1)OCO3)CCN(C(=O)c1ccc(N3CCCC3)cc1)C2 11783013 PCPPUCLZCMFBQA-UHFFFAOYSA-N 498.583 3.847 0 50 JHAA Cc1nonc1CN(C)C(=O)C1CCN(c2cccc3c2C(=O)N(C2CCCCCC2)C3=O)CC1 11980635 TYLMLYCLAOXLAH-UHFFFAOYSA-N 479.581 3.572 0 50 JHAA COc1ccc(C[C@]2(CCC(=O)N3CCC[C@H](C(=O)c4ccccc4)C3)CCC(=O)N2)cc1OC 12164885 MKWMWZJYAARMBC-RBISFHTESA-N 478.589 3.797 0 50 JHAA CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccccc3F)c(=O)n2[C@H]1c1ccccc1Cl 13739200 DTHBKLXKANSKQS-YWFITGJYSA-N 456.926 3.591 0 50 JHAA CCOC(=O)c1nn(Cc2ccccn2)c2c1CN(C(=O)CCc1nc3ccccc3s1)CC2 14744963 TUYPFHXKKRMSQH-UHFFFAOYSA-N 475.574 3.630 0 50 JHAA O=C(c1ccc(N2CCC(NCc3cccc(OC(F)(F)F)c3)CC2)cc1)N1CCC[C@@H](O)C1 14889583 DTALSTLMTILBNO-JOCHJYFZSA-N 477.527 3.941 0 50 JHAA Cc1noc(C)c1CC(=O)N1CCOc2ccc(CN3CCC[C@H](C(=O)c4cccnc4)C3)cc2C1 14952358 CCLYEOYKIBGDOP-QHCPKHFHSA-N 488.588 3.745 0 50 JHAA COc1ccccc1C(=O)N1CCC([C@@]2(CCC(C)C)NC(=O)N(Cc3ccccn3)C2=O)CC1 14982331 BDBNLXHZNPNWJH-HHHXNRCGSA-N 478.593 3.869 0 50 JHAA O=C(CC[C@@]1(Cc2ccc3c(c2)OCO3)CCC(=O)N1)NCc1csc(-c2cccs2)n1 14986827 FPPZRWYGFQEVGU-QHCPKHFHSA-N 469.588 3.888 0 50 JHAA Cc1ccccc1-c1cccc(CN2C[C@H](n3cnnn3)C[C@H]2C(=O)NCCc2ccc(F)cc2)c1 14994986 WFCOZEMMJSVMIT-VPUSJEBWSA-N 484.579 3.962 0 50 JHAA C[C@H](NC(=O)CCc1ccccc1)c1nnc2n1CCN(Cc1cccc3cccnc13)CC2 20991901 FVVZVPGSHRQMHL-FQEVSTJZSA-N 454.578 3.695 0 50 JHAA CC(C)[C@H](NC(=O)c1ccccn1)c1nnc2n1CCN(C/C(Cl)=C/c1ccccc1)CC2 20993051 QYZCJEQIPZENJN-OWFGXHLJSA-N 465.001 3.938 0 50 JHAA O=C(Cc1ccc(F)cc1)NCCc1nnc2n1CCN(Cc1ccc(-c3ccco3)cc1)CC2 20997475 RWKBTWOOPFRVHU-UHFFFAOYSA-N 473.552 3.637 0 50 JHAA Cc1cnc(SCCN2CCOCC2)nc1[C@@H]1CCCN(C(=O)c2ccc3ncccc3c2)C1 23128843 PZSYYSNKMHFKMF-JOCHJYFZSA-N 477.634 3.777 0 50 JHAA COC(=O)[C@@H]1C[C@H](NC(=O)Cc2c(C)nn(-c3ccccc3)c2C)CN1Cc1cc(C)ccc1C 64045022 FNAYIMKELVCKFJ-OZXSUGGESA-N 474.605 3.581 0 50 JHAA Cc1cc(C)n(-c2cc(N3CCN(C(=O)Nc4cccc(C(F)(F)F)c4)CC3)nc(C)n2)n1 65362092 IZXMWJYHJWNVGW-UHFFFAOYSA-N 459.476 3.960 0 50 JHAA COc1ccc([C@H]2Cn3cnc(C(=O)N4CCC(C(=O)Nc5cc(F)cc(F)c5)CC4)c3CO2)cc1 169758786 NOBNUUJJVRFDOQ-HSZRJFAPSA-N 496.514 3.932 0 50 JHAA O=c1ccn2c(n1)O[C@H]1[C@@H]2O[C@H](CC(c2ccccc2)(c2ccccc2)c2ccccc2)[C@H]1O 170591569 XSZVJNIRTFTTED-RCOXAODPSA-N 452.510 3.687 0 50 JHAA O=C(O)CCN1C(=O)[C@@H]2[C@H](C1=O)[C@H]1C[C@@H]2[C@@H]2[C@@H](c3ccccc3)c3sc(=O)n(-c4ccccc4)c3S[C@@H]12 238950807 ZQDILCLXKJGWQQ-PAPDKYOYSA-N 532.643 3.847 0 50 JHAA CCOC(=O)C1=C(CN2CCC[C@H]2c2cccn2C)NC(=O)N[C@H]1c1ccccc1OC(F)F 240668111 HMKQSWHAHHIPOS-RXVVDRJESA-N 474.508 3.635 0 50 JHAA CC[C@@H]1N[C@]2(C(=O)N(Cc3ccc(F)cc3)c3ccccc32)[C@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]12 252077232 CZDXXTVLUHOGFJ-LYLWFKAPSA-N 469.516 3.755 0 50 JHAA CC(C)S(=O)(=O)Nc1ccc(S(=O)(=O)N[C@H]2C[C@H](c3ccc(Cl)cc3)C2)cc1F 2325820133 APKOCUFPGBUROP-KOMQPUFPSA-N 460.980 3.854 0 50 JHAA CC[C@@]1(CC(=O)Nc2ccccc2C(=O)N2CCC(C(N)=O)CC2)CC(=O)c2ccccc2C1 2325823769 DKMHACROWRYVRO-MHZLTWQESA-N 461.562 3.578 0 50 JHAA OC1(C[C@@H]2CC(COc3ccc(-c4noc(-c5cccc(Br)c5)n4)cc3)=NO2)COC1 2325878320 LBBFCVSINHCNPZ-IBGZPJMESA-N 486.322 3.841 0 50 JHAA O=C(COc1ccc(S(=O)(=O)NC2CCCCC2)cc1Cl)Nc1ccc2c(c1)OCCO2 667647 ISGGDTRSKGPIAA-UHFFFAOYSA-N 480.970 3.740 0 50 JHAA CCOC(=O)c1ccccc1NC(=O)CN(c1ccc(OCc2ccccc2)cc1)S(C)(=O)=O 1073126 RIBVVGVCTFYWSA-UHFFFAOYSA-N 482.558 3.847 0 50 JHAA COc1ccc(/C=C2/NC(=O)N(Cc3ccccc3F)C2=O)cc1I 1125545 KKUOXNXRIMTZDR-OQLLNIDSSA-N 452.223 3.532 0 50 JHAA COC(=O)c1ccccc1NC(=O)CN(c1ccc(OC)c(Cl)c1)S(=O)(=O)c1ccccc1 1190303 JTVBFMABHFXIIJ-UHFFFAOYSA-N 488.949 3.969 0 50 JHAA CCOCCOC(=O)c1ccc(NC(=O)c2cc(OC)c(OC)c(OC)c2Br)cc1 1745304 IFHCHLOMOJMZBK-UHFFFAOYSA-N 482.327 3.921 0 50 JHAA O=C(Nc1ccn(Cc2c(F)cccc2Cl)n1)[C@@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1 2802500 PRTSKGQIIRMYDP-OAHLLOKOSA-N 494.951 3.902 0 50 JHAA O=C(c1ccccc1)N1CCC([C@@]2(c3cccnc3)NC(=O)N(CCc3cccs3)C2=O)CC1 11788963 ZZPBRWSZQUAOPG-SANMLTNESA-N 474.586 3.685 0 50 JHAA CC[C@]1(C2CCN(Cc3ccc(F)c(OC)c3)CC2)NC(=O)N(CCc2scnc2C)C1=O 11815962 KCUOSWVCBXRGEU-XMMPIXPASA-N 474.602 3.755 0 50 JHAA COc1ccc2cc(CN(C[C@H]3CCCO3)C(=O)c3ccccc3OC)c(N3CCOCC3)nc2c1 12281200 RTRRAYFYWSAGEZ-HSZRJFAPSA-N 491.588 3.910 0 50 JHAA CCC[C@@]1(C2CCN(C(=O)CCc3cccs3)CC2)NC(=O)N(CCc2ccccn2)C1=O 14984035 VOXLAWQSLGQIPH-VWLOTQADSA-N 468.623 3.648 0 50 JHAA COC(=O)c1c(S(=O)(=O)N2CCCCCCC2)sc2c1CCN(C(=O)[C@@H]1C[C@@H]3C=C[C@H]1C3)C2 14987939 SEOPWDDBPBAJEJ-ZIFCJYIRSA-N 492.663 3.586 0 50 JHAA O=C(c1cccc(F)c1)N1CCC([C@]2(c3cccnc3)NC(=O)N(CCc3cccs3)C2=O)CC1 15008066 CHAZXAJNQLRZTR-AREMUKBSSA-N 492.576 3.824 0 50 JHAA COc1ccc(OC)c(CC(=O)NCc2nnc(SCc3ccncc3)n2Cc2ccccc2)c1 15071842 RLKXNYAHSMKHAF-UHFFFAOYSA-N 489.601 3.890 0 50 JHAA CSc1ccc(C[C@]2(CCC(=O)NCc3nc(-c4ccccc4)no3)CCC(=O)N2)cc1 15072432 LXMFKLKHPXXFCI-DEOSSOPVSA-N 450.564 3.746 0 50 JHAA CCOc1ccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2CCCN2CCOCC2)cc1OCC 24147905 XEQKUVJJGWHGED-VWLOTQADSA-N 492.572 3.858 0 50 JHAA COC(=O)[C@@H]1C[C@@H](NC(=O)c2cc(C(F)(F)F)ccc2Cl)CN1Cc1ccc2c(c1)OCO2 64045131 RTLVVKMZBGOMFD-PBHICJAKSA-N 484.858 3.633 0 50 JHAA COC(=O)[C@@H](CCNC(=O)OCC1c2ccccc2-c2ccccc21)NC(=O)OC(C)(C)C 97757391 IEBYMZXCQUGLTF-OAQYLSRUSA-N 454.523 3.982 0 50 JHAA Cc1ccc(N2C[C@H](C(=O)Oc3cccc(N4C(=O)[C@@H]5[C@H]6C=C[C@@H]([C@@H]7C[C@H]67)[C@H]5C4=O)c3)CC2=O)cc1 239433304 XMPUUVORNXDGFY-VEXUQQMDSA-N 482.536 3.511 0 50 JHAA CCOC(=O)c1ccc(N2C(=O)[C@@H]3[C@H]4C[C@@H]([C@@H]5ON=C(c6ccc(Cl)cc6)[C@H]54)[C@H]3C2=O)cc1 248323322 XQYBPCQHQHENLL-QLPDIPBASA-N 464.905 3.691 0 50 JHAA COc1cc2c(cc1OC)[C@H](NC(=O)CC1(c3oc(C)cc(=O)c3O)CCSCC1)CC2 1776111567 BATDTFNRUZKVSH-QGZVFWFLSA-N 459.564 3.630 0 50 JHAA CN(C)S(=O)(=O)C[C@@H](NC(=O)c1ccc(-c2ccc(OC(F)(F)F)cc2)s1)C(F)(F)F 1875309091 QVRVZYFTXCDRPO-CQSZACIVSA-N 490.447 3.866 0 50 JHAA COc1cccc(-c2cc(C(=O)Nc3ccc(Oc4ccc(S(N)(=O)=O)cc4)cc3)n[nH]2)c1 2325770874 YDTHCMNQCYQIMG-UHFFFAOYSA-N 464.503 3.777 0 50 JHAA COc1ccc(C)cc1NC(=O)[C@H](C)OC(=O)[C@H]1CCCN1C(=O)c1ccc(Br)cc1 2325822185 HMMKGBVYEOCGHM-HNAYVOBHSA-N 489.366 3.941 0 50 JHAA Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)NCCc1ccc(S(N)(=O)=O)cc1 8667430 BFIXGVCKEYUIRB-UHFFFAOYSA-N 454.335 3.577 0 50 JHAA CCc1c(C(=O)N2CCN(c3ccccc3F)CC2)c(=O)cc(C)n1Cc1ccccc1OC 11785453 PNMCMMSUINKJAI-UHFFFAOYSA-N 463.553 3.878 0 50 JHAA O=C(N[C@H]1CCCCNC1=O)c1cnn(-c2nccc(-c3ccccc3C(F)(F)F)n2)c1C1CC1 11910833 GGNYYZBSORNISA-IBGZPJMESA-N 484.482 3.624 0 50 JHAA COc1cc(OC)cc(C(=O)NCCc2nnc(SC[C@H]3CCCO3)n2-c2ccccc2F)c1 12098651 MQQJKEOILCCBSV-QGZVFWFLSA-N 486.569 3.667 0 50 JHAA O=C(NC[C@@H]1CCC2(CCN(C(=O)CCc3nc4ccccc4[nH]3)CC2)O1)c1ccccc1F 12159588 RRLMYYLVBDQPPF-SFHVURJKSA-N 464.541 3.605 0 50 JHAA CCn1c(C)nc2cc(NS(=O)(=O)c3ccccc3)cc(C(=O)N[C@H]3CCOC(C)(C)C3)c21 12161423 GJXIRWUILOOVJA-KRWDZBQOSA-N 470.595 3.853 0 50 JHAA CCOC(=O)c1csc(CCN[C@@H]2CCc3c(sc4ncn(Cc5ccccc5)c(=O)c34)C2)n1 12509549 CGRPKWRVMOQFFH-QGZVFWFLSA-N 494.642 3.829 0 50 JHAA O=C(c1cncs1)N1CCc2c(cc(-c3cccc(F)c3)c(=O)n2CCN2CCCCC2)C1 14541097 UTMZZFSAUHLHBG-UHFFFAOYSA-N 466.582 3.795 0 50 JHAA COC(=O)c1c(NC(=O)c2ccc(OC)cc2)c2cc(N[C@H](C)CCn3cccn3)cnc2n1C 14743384 BLOIDFCXRHHDPF-MRXNPFEDSA-N 476.537 3.708 0 50 JHAA COc1cc(CN2CCN(c3cccc(Cl)c3)CC2)cc(I)c1O 16662940 QDCNLAHPFNWCBE-UHFFFAOYSA-N 458.727 3.981 0 50 JHAA COc1cc(/C=c2/sc3nc(-c4ccc(Cl)cc4Cl)nn3c2=O)cc(OC)c1OC 16805535 YGPGPZUEHRSAGU-LZYBPNLTSA-N 464.330 3.698 0 50 JHAA CCOc1ccccc1CN1CCc2nnc([C@@H](C)NC(=O)c3cc(F)ccc3F)n2CC1 20600773 YBDBVLNCOGLQCW-MRXNPFEDSA-N 455.509 3.504 0 50 JHAA O=c1c2c3c(sc2ncn1Cc1ccccc1F)C[C@H](N1CCN(Cc2cccnc2)CC1)CC3 20999484 ZRKOKSIJUKVKOH-OAQYLSRUSA-N 489.620 3.716 0 50 JHAA Cc1ncc2c(c1CNC(=O)CSc1ccccc1)CCN(C(=O)[C@@H]1Cc3ccccc3O1)C2 299792700 FSRHOEBCORYFGB-VWLOTQADSA-N 473.598 3.687 0 50 JHAA CC(=O)N[C@H](C)c1ccc(S(=O)(=O)NCC2(CC(=O)OC(C)(C)C)CCCCC2)s1 1875326443 BQADZCONDDLSCP-OAHLLOKOSA-N 458.646 3.906 0 50 JHAA C[C@H](SCc1cn(-c2ccc(F)c(Cl)c2)nn1)c1nc(=N)[nH]c(=Nc2ccccc2)[nH]1 1875351753 HKYGRHGTSDVFRX-LBPRGKRZSA-N 456.938 3.817 0 50 JHAA CCN1C(=O)[C@@H]2Cc3c([nH]c4ccccc34)[C@H](c3cc(OC)c(OC)c(OC)c3)N2C1=S 763021 MIXRCGVCFFHVIK-UWJYYQICSA-N 451.548 3.657 0 50 JHAA biogenic C[C@@H](C(=O)N1CCN(c2ccccc2)CC1)N(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O 4108897 GYIFLOVZBYLJSU-NRFANRHFSA-N 479.602 3.982 0 50 JHAA Cc1ccc(/C=C/C(=O)Nc2sc3c(c2C(=O)N[C@H]2CCS(=O)(=O)C2)CCCC3)cc1 6038236 IDHQZRYYHBNUIV-DVQDXYAYSA-N 458.605 3.504 0 50 JHAA Cc1ccccc1Cc1c(C)nc2nc(SCC(=O)NCCCN3CCCCC3)nn2c1C 9841025 CFMBDKVNEYZNOF-UHFFFAOYSA-N 466.655 3.725 0 50 JHAA Cc1cc(=O)c(C(=O)NCC[C@@H]2CCCN2C)c(CCc2ccccc2)n1Cc1ccccn1 11910694 DADBHZMEXLJJIC-DEOSSOPVSA-N 458.606 3.599 0 50 JHAA CC[C@@H]1CCCCN1C(=O)C[C@]1(c2ccccc2)CC(=O)N(CCCOc2cccnc2)C1=O 11913325 AEFBCEHJRQUTSN-AJTFRIOCSA-N 463.578 3.729 0 50 JHAA O=C(c1ccn(COc2ccc(Cl)cc2Br)n1)N1N=C(C(F)F)C[C@@]1(O)C(F)F 13960083 IJPAYJSEGMPSFO-MRXNPFEDSA-N 499.646 3.756 0 50 JHAA O=C(NCc1ccc(F)cc1)[C@H]1C[C@@H](C(=O)Nc2ccc(F)cc2)CN(Cc2ccncc2)C1 14532728 VCQRUOHPJDEEHY-LEWJYISDSA-N 464.516 3.753 0 50 JHAA COc1cccc(CN2C[C@H](OCc3c(C)noc3C)CN(C(=O)CCc3cccs3)CC2=O)c1 14533899 XBSAMGKZNHQHNN-QFIPXVFZSA-N 497.617 3.751 0 50 JHAA COCCCN1C(=O)N(Cc2ccccn2)C(=O)C12CCN(CC[C@H](C)c1ccc(C)o1)CC2 14750988 CSBJLAJZTYHNDY-FQEVSTJZSA-N 468.598 3.812 0 50 JHAA COCCCNC(=O)c1sc2ncnc(NCC3(c4ccccc4)CCOCC3)c2c1C 14989320 VUISDELFGRJGJP-UHFFFAOYSA-N 454.596 3.926 0 50 JHAA O=C1c2cccc(N3CCN(Cc4ccc(F)c(F)c4)CC3)c2C(=O)N1Cc1nccs1 14994295 QYFLBJOUBDMBCX-UHFFFAOYSA-N 454.502 3.540 0 50 JHAA COc1ccccc1CCn1c(C)cc(=O)c(C(=O)NC[C@@H]2CCCN3CCCC[C@H]23)c1C 14997879 BGQJYWFYVJFBOC-XZOQPEGZSA-N 451.611 3.711 0 50 JHAA O=C(Nc1cnn(CC(=O)N2CCC[C@@H]2c2nc3ccccc3s2)c1)c1ccc2c(c1)OCO2 19787921 ZINNDFSVGRKYQJ-GOSISDBHSA-N 475.530 3.838 0 50 JHAA CCn1c(COc2ccccc2C)nnc1SCC(=O)N[C@@H]1COc2ccc(OC)cc21 45068208 MUQCICMOCFKXLM-GOSISDBHSA-N 454.552 3.536 0 50 JHAA O=C(COCC(=O)N1CCn2cccc2[C@H]1c1ccccc1)N1CCn2cccc2[C@H]1c1ccccc1 219947387 MLRKFRCECMGZSO-LOYHVIPDSA-N 494.595 3.870 0 50 JHAA Cc1cccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@@H]5[C@H]6C=C[C@@H]([C@@H]7C[C@@H]67)[C@H]5C4=O)cc3)CC2=O)c1 239403171 ROLIEAZDNUADHE-ZFLCLPJZSA-N 482.536 3.511 0 50 JHAA COc1ccc(C)cc1N(CC(=O)Nc1ccc2c(c1)OCCO2)S(=O)(=O)c1ccc(C)cc1 784368 JPOMPBNJFQJIFR-UHFFFAOYSA-N 482.558 3.917 0 50 JHAA NC(=O)C1CCN(c2oc(-c3ccccc3)nc2S(=O)(=O)c2ccc(Br)cc2)CC1 1052822 XGUPPFUQHRLYRF-UHFFFAOYSA-N 490.379 3.639 0 50 JHAA CS(=O)(=O)N(CC(=O)Nc1ccccc1Br)c1cccc(C(F)(F)F)c1 1179047 UWVDUGHLCRDWPC-UHFFFAOYSA-N 451.264 3.873 0 50 JHAA Cc1ccc(CNC(=O)c2cn(C)c3ccc(S(=O)(=O)N(C)C4CCCCC4)cc3c2=O)cc1 8596880 ZXGUQVFRPVLBJY-UHFFFAOYSA-N 481.618 3.730 0 50 JHAA O=C(Nc1cnn(-c2ccc(C(=O)N(Cc3ccccn3)C[C@@H]3CCCO3)cc2)c1)c1ccoc1 11791267 RSVXJHHPYYHJMU-DEOSSOPVSA-N 471.517 3.934 0 50 JHAA COc1ccc(CN2C[C@@H](OCc3ccncc3)CN(Cc3c(C)nc4sccn34)CC2=O)cc1 14752684 NGTNYPOZOZMBGA-QHCPKHFHSA-N 491.617 3.538 0 50 JHAA CCOC(=O)C1=C(C)N=C2SCCC(=O)N2[C@@H]1c1ccc(I)cc1 16730162 VWOFLUSJSLOCFR-OAHLLOKOSA-N 456.305 3.505 0 50 JHAA Cc1ccc(Oc2cccc(C(=O)N3CCN(c4ccc(N5CCC(C)CC5)nn4)CC3)c2)nn1 72446858 GZAWWBFALFSBFA-UHFFFAOYSA-N 473.581 3.566 0 50 JHAA COc1cc(CCc2cc(NC(=O)c3ccc(N4C[C@H](C)N[C@H](C)C4)cc3)n[nH]2)cc(OC)c1 95616598 VRQMAABPASPXMW-HDICACEKSA-N 463.582 3.651 0 50 JHAA investigational Cc1ccc([C@H]2Cn3cnc(C(=O)N4CCC(C(=O)NCc5ccccc5F)CC4)c3CO2)cc1 169758920 CPXYYOITWBYDNQ-XMMPIXPASA-N 476.552 3.771 0 50 JHAA O=C(CCN1C(=O)[C@@H]2CC=CC[C@H]2C1=O)OCc1cc(F)cc2c1O[C@@H](c1ccccc1)OC2 229691947 UQEXSGUKJHVOGY-YPCDYVTLSA-N 465.477 3.818 0 50 JHAA COc1ccc2[nH]c3c(c2c1)CCC[C@@H]3NC(=O)CC[C@@H]1N=C(O)N(Cc2ccccc2)C1=O 252493451 NCGGWHDZXJTKAI-VXKWHMMOSA-N 460.534 3.775 0 50 JHAA CCOC(=O)[C@@H]1CC[C@@H]2[C@@H]3CC[C@]4(O)C[C@H](OC(C)=O)CC[C@]4(C(=O)OCC)[C@@H]3CC[C@]12C 257350694 ZIIMDAITLACFPV-BITCDOOESA-N 464.599 3.798 0 50 JHAA Cc1c(C(=O)N2CCCC(=O)N3CCCC[C@H]3CCc3cccc(c3)OCC2)cnc2ccnn12 1857706827 RVIQUXXKFLVXMX-QFIPXVFZSA-N 475.593 3.666 0 50 JHAA C[C@H](C(=O)NC[C@H](NC(=O)[C@H](C)n1cc(Cl)cn1)c1ccc2ccccc2c1)c1cnn(C)c1 1875340928 ZRERGMVKWSIJBV-QQMNAOGKSA-N 478.984 3.762 0 50 JHAA Cc1ccc(S(=O)(=O)N[C@@H](C)C(=O)Oc2cc3oc(=O)c(Cl)c(C)c3cc2Cl)cc1 630306 SPCKRHORFFEAQV-LBPRGKRZSA-N 470.330 3.989 0 50 JHAA COc1ccc([C@H]2C[C@@H](C(F)(F)F)n3ncc(C(=O)N(C)Cc4cn(C)nc4C)c3N2)cc1OC 647096 NVXWVKQCMACBHV-XLIONFOSSA-N 492.502 3.875 0 50 JHAA CCOC(=O)c1ccc(NC(=O)CN(c2cccc(OC)c2)S(=O)(=O)c2ccccc2)cc1 655178 OJVARORCTUPPDI-UHFFFAOYSA-N 468.531 3.706 0 50 JHAA Cc1cc(C)cc(Oc2nc3c(c(=O)n(Cc4ccc(Br)cc4)c(=O)n3C)n2C)c1 1127323 ULIMTOCTLSEBDA-UHFFFAOYSA-N 469.339 3.654 0 50 JHAA COc1ccc(CN2C(=O)[C@](O)(CC(=O)c3ccc(OC)c(OC)c3)c3ccccc32)cc1OC 2854725 FOSHSDLXAXMTGO-MHZLTWQESA-N 477.513 3.728 0 50 JHAA CCOC(=O)C1CCN(C(=O)C[C@H]2C(=O)N(Cc3ccccc3)[C@@H](C)c3nc4ccccc4n32)CC1 4004230 IEEGKBLTXXQKCE-CYFREDJKSA-N 488.588 3.873 0 50 JHAA COc1cc(/C=C2/SC(=O)N(CC(=O)N3CCN(c4ccccc4)CC3)C2=O)ccc1OC(C)C 8396049 NTBSHYFMBBTGTQ-XQNSMLJCSA-N 495.601 3.868 0 50 JHAA CCOC(=O)C1=C(C)NC(=O)N[C@@H]1c1cn(-c2ccccc2)nc1-c1ccc(OC)c(OC)c1 8766653 NJUFILGPODYMER-HSZRJFAPSA-N 462.506 3.748 0 50 JHAA Cc1cc(C(=O)N2CCC([C@]3(C)NC(=O)N(C4Cc5ccccc5C4)C3=O)CC2)c2ccccc2n1 12041092 XEXHCJGQZMEXDL-LJAQVGFWSA-N 482.584 3.873 0 50 JHAA CC(C)CC[C@]1(C2CCN(C(=O)[C@@H]3C[C@@H]4C=C[C@H]3C4)CC2)NC(=O)N(Cc2ccccn2)C1=O 12158356 NJMFJQJKQPNFPG-SVGYJKRTSA-N 464.610 3.759 0 50 JHAA Cc1[nH]cnc1CN1CCC2(CC1)C(=O)N(Cc1ccccc1)C(=O)N2CCc1ccccc1 14733825 WTAKOIGEVKHQDX-UHFFFAOYSA-N 457.578 3.760 0 50 JHAA CC(=O)c1ccc(N2CCN(C(=O)c3cc4n(n3)C[C@@H](c3ccc(Cl)cc3)OC4)CC2)cc1 169771892 IYGSFOQBHVKIRS-DEOSSOPVSA-N 464.953 3.973 0 50 JHAA CCN1C(=O)[C@]2(c3ccccc31)[C@@H]1C(=O)N(c3ccc4ccccc4c3)C(=O)[C@H]1[C@@H]1CCCN12 249680928 AYRAODBRFZDFIE-TVQWTUMOSA-N 451.526 3.685 0 50 JHAA CC[C@H](NC(=O)Nc1cccc(S(=O)(=O)N2CCCN(C)CC2)c1)c1cccc(Cl)c1 480889979 APQGVCBLDAFGKH-NRFANRHFSA-N 465.019 3.939 0 50 JHAA CCCS(=O)(=O)c1ccccc1C(=O)N1C2CCC1(c1cn(CC3[C@@H]4CCC[C@@H]34)nn1)CC2 1875338481 ZBJWXBHHUIYTNE-GNYIAJOHSA-N 468.623 3.802 0 50 JHAA COc1ccc(CN2C[C@H](C(=O)NCc3cccc(-c4cccc(C(=O)O)c4)c3)CC2=O)cc1 1875351396 UYGNGMWQPAKMHJ-HSZRJFAPSA-N 458.514 3.725 0 50 JHAA CCC(=O)Nc1nc(C)c(S(=O)(=O)N(C)[C@@H]2CCOc3ccc(Br)cc32)s1 1875354599 KHMMLXULOHAPIJ-CYBMUJFWSA-N 474.402 3.707 0 50 JHAA O=C(CN(Cc1ccccc1Cl)S(=O)(=O)c1ccc(Cl)cc1)NCc1ccccn1 1167559 HCLRGIBKDSNOKZ-UHFFFAOYSA-N 464.374 3.896 0 50 JHAA Cc1ccc(S(=O)(=O)N2C(=O)CC[C@@H]2C(=O)Nc2cc(C(F)(F)F)ccc2Cl)cc1 2858824 VWQASHNERSTIBW-MRXNPFEDSA-N 460.861 3.986 0 50 JHAA CCOc1ccccc1NC(=O)COc1ccc(S(=O)(=O)Nc2ccc(OC)cc2)cc1 2871129 FUXMDLGJGXJTRW-UHFFFAOYSA-N 456.520 3.912 0 50 JHAA Cc1c(C(c2cc(O)ccc2O)c2c(C)n(C)n(-c3ccccc3)c2=O)c(=O)n(-c2ccccc2)n1C 4552036 IJQOGOVKTDHWTA-UHFFFAOYSA-N 496.567 3.874 0 50 JHAA CCOC(=O)COc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(C)c(C)c3)C2=O)cc1OC 9259448 KYXRGFOIUBRHKL-CIAFOILYSA-N 498.557 3.929 0 50 JHAA CCOc1ccccc1N1CCN(C(=O)c2cnn(-c3nccc(-c4ccco4)n3)c2C)CC1 12243212 MGNOVFJFEALIJO-UHFFFAOYSA-N 458.522 3.592 0 50 JHAA COc1ccc(CN2C[C@H](OCc3ccncc3)CN(Cc3cccc(F)c3F)CC2=O)cc1 14746572 CUAPUNQZCBZTNF-HSZRJFAPSA-N 467.516 3.798 0 50 JHAA O=C(NCCc1ccccc1)[C@H]1C[C@@H](C(=O)Nc2ccc(F)cc2)CN(Cc2ccncc2)C1 14749809 IAYNOFKDQSLDCD-XZOQPEGZSA-N 460.553 3.656 0 50 JHAA CC[C@H](C)C(=O)Nc1nc2c(s1)C(=O)C[C@H](C(=O)N1CCN(c3nc4ccccc4s3)CC1)C2 15070981 WKFIWVLXWMROMZ-LSDHHAIUSA-N 497.646 3.831 0 50 JHAA Cc1ccc2nc(NC3=N[C@H](C(=O)Nc4ccc(Cl)c(Cl)c4)CC(=O)N3)nc(C)c2c1 19720163 QHNPYAFRHFRRKI-KRWDZBQOSA-N 457.321 3.849 0 50 JHAA Cc1ccc(CN(c2ccc(C(=O)N3CCN(Cc4ccccc4)CC3)cc2)S(C)(=O)=O)cc1 19907689 PQEKKVMBWIOPQA-UHFFFAOYSA-N 477.630 3.919 0 50 JHAA COCCNC(=O)[C@@H]1C[C@@H](NCc2cccc3ccccc23)CN1Cc1ccc(Cl)cc1 32590428 DXIQTBDVGSMGFD-NOZRDPDXSA-N 451.998 3.989 0 50 JHAA O=C(NCCCCC(=O)N1Cc2ccccc2C[C@@H]1C(=O)N1CCCC1)OCc1ccccc1 213063003 SWMVJSGYBKUJEQ-XMMPIXPASA-N 463.578 3.659 0 50 JHAA O=C(Nc1ccc2c(c1)OCO2)[C@@H]1[C@@H]2C(=O)N(C3CCCCC3)C(=O)[C@H]2[C@@H]2c3ccccc3C=CN12 245239974 JAJLXQUYCSIQMQ-NGSHPTGOSA-N 485.540 3.698 0 50 JHAA Cc1c(Cl)ccc2c1NC(=O)[C@@]21[C@@H]2C(=O)N(c3ccc(F)c(Cl)c3)C(=O)[C@H]2[C@H]2CCCN21 253389778 CORTVJDNQYEVRF-YDSTWLSQSA-N 474.319 3.872 0 50 JHAA O=C(CCN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@@H]12)NC[C@@H]1CCCN2CCCC[C@H]12 253399560 DBJKSNRMMNNQOH-CNPGNWEMSA-N 472.589 3.572 0 50 JHAA biogenic CN(Cc1csc(-c2cccs2)n1)C(=O)C[C@@]1(c2ccccc2F)CC(=O)N(C)C1=O 299765398 GFSSZINGKVZCRR-QFIPXVFZSA-N 457.552 3.686 0 50 JHAA Cc1cc(C)n(Cc2ccc(C(=O)N3CCc4c(cnc(C)c4CNC(=O)c4ccco4)C3)cc2)n1 299788511 UJWBCFFNJPJNNH-UHFFFAOYSA-N 483.572 3.973 0 50 JHAA C[C@H](c1nc(-c2cccc(C(F)(F)F)c2)no1)N1CCN(C(=O)[C@@H]2Cc3ccccc3O2)CC1 485310784 GIQVUMYXBNLBIK-QRWLVFNGSA-N 472.467 3.964 0 50 JHAA COc1ccc([C@@]2(C)NC(=O)N(CC(=O)NC[C@@H]3CC4c5ccccc5C3c3ccccc34)C2=O)cc1 917369639 NKPFWVVHBLGOFC-FXVCOWRJSA-N 495.579 3.876 0 50 JHAA COc1ccc2cc1Oc1cc(ccc1O)CCC(=O)N[C@@H]1CN(C(=O)c3ccccc3)C[C@@H]21 1875242145 KJPAOZGTKLVIQR-LEWJYISDSA-N 458.514 3.864 0 50 JHAA CCOC(=O)c1c(NC(=O)Cc2nnn(-c3cccc(Cl)c3)c2C)sc(C(=O)N(C)C)c1C 1875258574 QUYDWYQRBFEOKE-UHFFFAOYSA-N 489.985 3.659 0 50 JHAA C[C@@H](NS(=O)(=O)c1ccc(N[C@H](CO)c2ccc(Br)c(F)c2)c(F)c1)C1CC1 1875342833 JBMCWJLHESBRSN-NSPYISDASA-N 475.355 3.950 0 50 JHAA O=C(N[C@H]1CCC[C@H]1n1cc(C[C@@H](C(=O)O)C2CC2)nn1)c1ccnc(-c2ccc(Cl)cc2)n1 1875356997 XJJSUXZJQVDXLQ-SVFBPWRDSA-N 480.956 3.565 0 50 JHAA O=C(Nc1cccc(C(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)c1)c1ccccc1 1127302 GONNPLBQXPQDKN-UHFFFAOYSA-N 473.514 3.782 0 50 JHAA Cc1ccc(N([C@H](C)C(=O)NCCSCc2c(F)cccc2Cl)S(C)(=O)=O)cc1 2875886 FGYWVZOWUFOSCU-OAHLLOKOSA-N 459.008 3.992 0 50 JHAA COc1ccc([C@@H]2C(C(=O)Nc3ccccc3C)=C(C)N=c3s/c(=C/c4ccoc4)c(=O)n32)cc1 8454880 QKKGSTFAEWPWEE-MGSPXPDISA-N 485.565 3.784 0 50 JHAA Cc1ccc(N(CC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)S(=O)(=O)c2ccccc2)cc1 9600927 NCFMZJPGMIFOPM-UHFFFAOYSA-N 490.585 3.627 0 50 JHAA Cc1cc(C(=O)NCc2nc(-c3ccccc3NS(=O)(=O)c3cccc(F)c3)oc2C)n[nH]1 11784509 WSHYMHOLXLBUAO-UHFFFAOYSA-N 469.498 3.551 0 50 JHAA O=C(Nc1ccc2c(c1)OCO2)[C@@H]1CC12CCN(C(=O)CCc1nc3cc(F)ccc3[nH]1)CC2 11789659 QCBLIOQNWULFIQ-KRWDZBQOSA-N 464.497 3.631 0 50 JHAA CCN(CC)[C@@H]1CCN(C(=O)c2cnn(-c3nccc(-c4cc(C)sc4C)n3)c2COC)C1 12039779 QFBRDGWPKYPICG-GOSISDBHSA-N 468.627 3.710 0 50 JHAA COc1cc(-c2nc(C)cnc2C)cc2c1OCCN(C(=O)[C@@H](C)c1n[nH]c(=O)c3ccccc13)C2 12047795 ODMSEUYBQCMGEX-INIZCTEOSA-N 485.544 3.530 0 50 JHAA COc1ccc(C2(C(=O)NC[C@@H]3Cc4cccc(-c5cncc(C(N)=O)c5)c4O3)CCCC2)cc1 12206098 CDNOKLVAXCSZQE-QHCPKHFHSA-N 471.557 3.788 0 50 JHAA CCCCN(C)C(=O)c1cn(CCOC)cc(C(=O)NCC2(c3ccccc3)CCCC2)c1=O 12280013 WRIHNQIZXYLPHP-UHFFFAOYSA-N 467.610 3.609 0 50 JHAA Cc1ccc(S(=O)(=O)N(CC(=O)N2CCN(C)CC2)c2ccc(Oc3ccccc3)cc2)cc1 13896578 WVEMHJZJHKLTCS-UHFFFAOYSA-N 479.602 3.757 0 50 JHAA CC(C)NS(=O)(=O)c1cc(N[C@H](C)C2CCC2)cc(C(=O)NC2Cc3ccccc3C2)c1 14733401 RFALPSHNADDRMB-QGZVFWFLSA-N 455.624 3.871 0 50 JHAA CCCn1nc(C(=O)N2CCOCC2)c2c1CC[C@H](N(C)Cc1csc(-c3cccs3)n1)C2 14748851 BSRARCDIQBLFHW-SFHVURJKSA-N 485.679 3.940 0 50 JHAA O=C(Nc1ccc2c(c1)OCO2)[C@H]1CCCN(S(=O)(=O)c2cc(Cl)ccc2Cl)C1 16488009 OZKAAQFUPARJIQ-LBPRGKRZSA-N 457.335 3.762 0 50 JHAA CC1(C)C(=O)CC[C@]2(C)C3=C([C@@H](O)C[C@@H]12)[C@]1(C)C(=O)C[C@H]([C@]2(C)CCC(=O)O2)[C@@]1(C)CC3=O 33831370 NEYFZTSOEPMHGQ-YSROOBRHSA-N 456.579 3.729 0 50 JHAA O=c1c2ccccc2nnn1C[C@H]1CC[C@H](C(=O)N2CCC(O)(c3ccc(Cl)cc3)CC2)CC1 238950298 XNTBRGOXBYBAFV-WGSAOQKQSA-N 480.996 3.762 0 50 JHAA COc1ccc(F)c(C[C@@]2(CCC(=O)N3CCN([C@@H]4CCc5ccccc5C4)CC3)CCC(=O)N2)c1 299763878 GHVGKRFYIFABNA-GIGWZHCTSA-N 493.623 3.508 0 50 JHAA COCCN(C[C@@H]1CCCN2CCCC[C@H]12)C(=O)[C@H](CC(C)C)N1Cc2ccccc2C1=O 409414732 VUKOFJLNRNNOQZ-CAOCKLPOSA-N 455.643 3.797 0 50 JHAA biogenic COc1cc(C(=O)N[C@@H]2CCCN(C(=O)OC(C)(C)C)CC2)cc(OC)c1Br 1466955199 ZHTUJILWXHGBAN-CQSZACIVSA-N 457.365 3.986 0 50 JHAA O=C(c1c[nH]nc1-c1cccc(OC(F)F)c1)N1CC(n2cc(-c3ccccc3F)nn2)C1 2325854171 QTQVICBNDCZLGS-UHFFFAOYSA-N 454.412 3.773 0 50 JHAA Cc1c([C@H](C)NS(=O)(=O)c2cc(C(F)(F)F)ccc2C(=O)O)cnn1-c1ccccc1 2325875869 DIWDOFWFIAMVOO-LBPRGKRZSA-N 453.442 3.937 0 50 JHAA Cc1ccc(OCC(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)c(Br)c1 673713 FQQZBNRLGFPTGD-UHFFFAOYSA-N 467.385 3.950 0 50 JHAA COc1ccccc1CNC(=O)CN(c1cc(C)ccc1OC)S(=O)(=O)c1ccccc1 682017 WDIDLAMNOYQJOM-UHFFFAOYSA-N 454.548 3.524 0 50 JHAA COC(=O)C1=C(C)N(CCc2ccccc2)C(=O)N[C@H]1c1cc(Br)c(O)c(OC)c1 1125393 LNMBXXGEEOMUPE-IBGZPJMESA-N 475.339 3.919 0 50 JHAA COc1ccc(NC(=O)c2ccccc2NC(=O)CCS(=O)(=O)Cc2ccccc2)cc1 2879256 TYLFAZIIIDRQTI-UHFFFAOYSA-N 452.532 3.891 0 50 JHAA CCCC1=C(C(=O)OCC)[C@H](c2ccccc2OC)n2c(s/c(=C/c3ccsc3)c2=O)=N1 8399186 PCFLKPCEHFCFPV-YMFQVDJJSA-N 468.600 3.649 0 50 JHAA Cc1nc(C(=O)NCc2c(C)ncc3c2CCN(C(=O)CCC(=O)c2ccc(F)cc2)C3)cs1 11786373 JZKGYBMKRKKJNQ-UHFFFAOYSA-N 480.565 3.772 0 50 JHAA Cc1ccccc1[C@@]1(CC(=O)N(C)CC[C@@H](C)N2CCCC2)CC(=O)N(Cc2ccccc2)C1=O 11815261 BADYAYTYDMECOY-RNWIMVQKSA-N 475.633 3.915 0 50 JHAA O=C1C[C@](CC(=O)N2CCCC[C@@H]2c2nccs2)(c2ccccc2)C(=O)N1CCc1ccccn1 12210030 VLTPCNKDDWSNBS-AJTFRIOCSA-N 488.613 3.921 0 50 JHAA Cc1nc(C(=O)N2CC(=O)N(C(C)C)C[C@H](OCc3ccc(OC(F)(F)F)cc3)C2)cs1 14530950 VYMHSTVFBIIXFD-QGZVFWFLSA-N 471.501 3.628 0 50 JHAA COc1ccc(CCN2C(=O)N(CCN(C)C)C(=O)C23CCN(Cc2ccccc2Cl)CC3)cc1 14536321 IRQFSZVYAXHKMR-UHFFFAOYSA-N 499.055 3.752 0 50 JHAA CC(C)Cn1nc(C(=O)N2CCOCC2)c2c1CC[C@@H](N(C)Cc1nc3ccccc3s1)C2 14539586 YOUVRGDWRXRIJQ-GOSISDBHSA-N 467.639 3.611 0 50 JHAA COc1ccc(S[C@@H]2C[C@@H](C(=O)N3CCCN(C)CC3)N(Cc3ccc(F)c(F)c3)C2)cc1 14880266 HXLLLPDVPDMIAI-QPPBQGQZSA-N 475.605 3.873 0 50 JHAA O=C(c1cc(-c2ccccc2)n[nH]1)N1CCC2(CC1)C[C@H]2C(=O)N1CCN(c2ccccc2)CC1 15004235 LFUMYHKUULROAB-QHCPKHFHSA-N 469.589 3.668 0 50 JHAA Cn1c(CC(=O)Nc2ccccc2F)nnc1SCC(=O)Nc1ccc(Br)cc1F 16448819 HKOPLSQENRTVHD-UHFFFAOYSA-N 496.337 3.768 0 50 JHAA CCn1nc(C(=O)N2CCN(c3ccccc3)CC2)c2c1CCN(C(=O)c1cc3ccccc3n1C)C2 19219035 ZBCJRUVUFMNPNV-UHFFFAOYSA-N 496.615 3.556 0 50 JHAA CCc1cc(C(=O)OC)c(NC(=S)NNS(=O)(=O)c2ccc(C(C)(C)C)cc2)s1 20191803 GYOTWJQWXCZPFL-UHFFFAOYSA-N 455.627 3.575 0 50 JHAA CCCN1CCC(N2C[C@@H](NCc3cccc(C(F)(F)F)c3)C[C@H]2C(=O)NC(C)C)CC1 20210701 FVCWPDVFAMENRZ-UNMCSNQZSA-N 454.581 3.637 0 50 JHAA COc1ccc(CN[C@@H]2C[C@@H](C(=O)NC(C)C)N(Cc3cccc(Cl)c3)C2)c(OC)c1C 23361571 WVKRUIMKUGXAMI-YADHBBJMSA-N 460.018 3.923 0 50 JHAA CSc1cccc(F)c1C(=O)N1CCC[C@@H](OCc2cn(C[C@H](O)c3ccccc3)nn2)C1 1875338462 YSIHCWJURZQFBA-CTNGQTDRSA-N 470.570 3.694 0 50 JHAA Cc1nc2nc(=N)[nH]n2c(C)c1CCC(=O)NCCc1c[nH]c2ccc(OCc3ccccc3)cc12 1875351093 KQPLUKKXAGAKMT-UHFFFAOYSA-N 483.576 3.506 0 50 JHAA C[C@@H](Nc1ncncc1C(=O)NCc1nc2c(s1)CCCCC2)c1ccc2c(c1)NC(=O)CO2 1875356836 UXQXECFOVJJRNW-CQSZACIVSA-N 478.578 3.636 0 50 JHAA COc1ccc([C@H](NC(=O)c2[nH]c(C)c(C(C)=O)c2C(C)C)C(=O)O)cc1Br 2325877416 QPNXXHBYLATMSI-KRWDZBQOSA-N 451.317 3.976 0 50 JHAA COc1ccc(NC(=O)CN(c2ccccc2OC)S(=O)(=O)c2ccc(C)cc2)c(OC)c1 1165914 KNEAQPZMLGUQBC-UHFFFAOYSA-N 470.547 3.855 0 50 JHAA CCOC(=O)C1=C(N)Oc2c(c(=O)oc3ccccc23)[C@]12C(=O)N1c3c(cccc32)C(C)=CC1(C)C 1460216 WRYPTXXKULXGFA-NDEPHWFRSA-N 484.508 3.747 0 50 JHAA biogenic CCCn1c2ccccc2c2nnc(S[C@@H](CC)C(=O)Nc3ccc(S(N)(=O)=O)cc3)nc21 2774714 AUGDQZHCUQAPAB-SFHVURJKSA-N 484.607 3.546 0 50 JHAA CCOC(=O)c1ccc(NC(=S)Nc2ccc(S(=O)(=O)NC(=O)c3ccccc3)cc2)cc1 2851487 PJAWQNCQVHSVPK-UHFFFAOYSA-N 483.571 3.791 0 50 JHAA O=C(CSc1nnc(CNC(=O)c2ccccc2F)n1-c1ccccc1)NC1CCCCC1 9261037 ROQASQBCSYOEEH-UHFFFAOYSA-N 467.570 3.877 0 50 JHAA O=C(NCc1ccccc1)c1cn(C2CC2)cc(C(=O)NCC2(c3ccccc3)CCOCC2)c1=O 11786669 TXEOFQQDBBJSMX-UHFFFAOYSA-N 485.584 3.591 0 50 JHAA O=C(NC1CCCCCCC1)c1cn(CCc2ccccn2)cc(C(=O)N2CCCCC2)c1=O 11841957 KGZMAAKBQWHNSN-UHFFFAOYSA-N 464.610 3.955 0 50 JHAA CCOC(=O)N1CCN(C(=O)c2cc(NC(=O)C(C)C)cc3nc(C)n(Cc4ccccc4)c23)CC1 11909198 APSQIQNFKXZLNR-UHFFFAOYSA-N 491.592 3.902 0 50 JHAA Cc1ccn2cc(CNC(=O)c3cn(C4CCCC4)cc(C(=O)N(C)CC(C)C)c3=O)nc2c1 11911673 WDGFBJXWIKPUNP-UHFFFAOYSA-N 463.582 3.578 0 50 JHAA CCn1cc(CN2CCC3(CC2)C[C@@H]3C(=O)N2CCN(C/C=C/c3ccccc3)CC2)c(C)n1 12155944 WOUOZGMYWTUHRY-GYAHLDOBSA-N 461.654 3.671 0 50 JHAA Cc1cc(C(=O)N2CCc3c(cc(-c4ccncc4)c(=O)n3CCN3CCCCC3)C2)c(C)o1 14537911 PUTLMKNQPIIMHZ-UHFFFAOYSA-N 460.578 3.805 0 50 JHAA Cn1cc(CN2C[C@@H](OCc3ccncc3)CN(CC(c3ccccc3)c3ccccc3)CC2=O)cn1 14540519 SFJCLLINSRKFII-NDEPHWFRSA-N 495.627 3.877 0 50 JHAA Cc1ccc(CNC(=O)[C@@H]2C[C@H](n3cnnn3)CN2Cc2ccc(OCc3ccccc3)cc2)cc1 14960910 SMJUCCFPUCTZDN-BDYUSTAISA-N 482.588 3.693 0 50 JHAA O=C(c1ccco1)N1CCN(Cc2cc3ccc(F)cc3n(CCOc3ccccc3)c2=O)CC1 14980797 SGQNVIHQJUYTAO-UHFFFAOYSA-N 475.520 3.771 0 50 JHAA Cc1nn(C)cc1CN(C)[C@@H](Cc1ccccc1)C1CCN(C(=O)Cc2c(C)noc2C)CC1 14991176 WBSGDNSSUGAOMA-SANMLTNESA-N 463.626 3.858 0 50 JHAA COCc1c(C(=O)NCC2(N3CCCCC3)CCCC2)cnn1-c1nccc(-c2ccco2)n1 15070760 TURDDVNCMFSBPS-UHFFFAOYSA-N 464.570 3.597 0 50 JHAA COc1ccc(CN[C@H]2C[C@@H](C(=O)NC(C)C)N(Cc3ccccc3Cl)C2)c(OC)c1C 23361943 QJSBIPZONQYSSI-UNMCSNQZSA-N 460.018 3.923 0 50 JHAA CCn1c(COc2ccccc2C)nnc1SCC(=O)N[C@H]1COc2ccc(OC)cc21 45068211 MUQCICMOCFKXLM-SFHVURJKSA-N 454.552 3.536 0 50 JHAA O=C1[C@@H]2[C@@H](C(=O)N1C[C@H]1CCCO1)[C@@]1(Cl)C(Cl)=C(Cl)[C@@]2(Cl)C1(Cl)Cl 239174246 PPHFPFYXVQGCDT-RJMQBNITSA-N 453.964 3.612 0 50 JHAA O=C(NCc1cccnc1)c1sc(N2C[C@@H]3C[C@H](C2)Cn2c3cccc2=O)nc1-c1ccccc1 888088639 JWILLIJDDXLQTM-CTNGQTDRSA-N 483.597 3.921 0 50 JHAA NC(=O)c1ccc(/C=C/C(=O)N2CCC[C@H]2C(=O)N2CCC(c3c[nH]c4ccccc34)CC2)cc1 920031488 BAHQWMVDVRTUPQ-OPATVPMHSA-N 470.573 3.677 0 50 JHAA CSc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C\c4ccc(C)o4)c(=O)n32)cc1 1139295 RKWQNADKHLVIFC-JAORQVBISA-N 468.600 3.810 0 50 JHAA Cc1c(Cl)c(C(F)(F)F)nn1CC(=O)Nn1c(C)nc2sc3c(c2c1=O)CC[C@@H](C)C3 2779277 NIILOEHUCSXMEU-MRVPVSSYSA-N 473.908 3.839 0 50 JHAA COc1ccc(C(=O)N[C@H](c2nnc(SCC(=O)Nc3ccccc3F)n2C)C(C)C)cc1 2880132 CBFIIFMZRJOUJU-FQEVSTJZSA-N 471.558 3.821 0 50 JHAA O=C([C@H]1CC12CCN(Cc1coc3ccccc3c1=O)CC2)N1CCN(c2ccccc2)CC1 11785584 GGGHNIAACZVCKT-XMMPIXPASA-N 457.574 3.744 0 50 JHAA COCC(=O)Nc1cc(C(=O)NCc2nc3ccccc3s2)c2c(c1)nc(-c1ccncc1)n2C 12151142 SPDJHGMYTMGIQV-UHFFFAOYSA-N 486.557 3.760 0 50 JHAA COCCCN1C(=O)C[C@@](CC(=O)N2CCC[C@H](c3ccccc3)C2)(c2ccccc2OC)C1=O 12159177 YDFOCZIDOOVZTH-DWACAAAGSA-N 478.589 3.525 0 50 JHAA COc1ccc(C(=O)N(Cc2ccc(OCc3ccccn3)cc2)[C@H]2CCCCNC2=O)c(OC)c1 12217652 NLWFTJOSNPVLHH-VWLOTQADSA-N 489.572 3.989 0 50 JHAA COC(=O)c1c(S(=O)(=O)Nc2ccccc2C)sc2c1CCN(C(=O)c1cccc(F)c1)C2 12246672 NJKMQXGMPFLQNL-UHFFFAOYSA-N 488.562 3.982 0 50 JHAA Cc1ccc(OC[C@H]2CCCN(C(=O)Cn3cc(NC(=O)CCOc4ccccc4)cn3)C2)cc1 12328835 BQLFTHTXCDWRMS-QFIPXVFZSA-N 476.577 3.917 0 50 JHAA CCn1nc(C(=O)N2CCN(c3ccccc3)CC2)c2c1CCN(C(=O)c1cc3ccccc3cn1)C2 14536154 FAEFUZVQJQUIML-UHFFFAOYSA-N 494.599 3.612 0 50 JHAA CCN1C(=O)N(C2Cc3ccccc3C2)C(=O)C12CCN(Cc1c[nH]nc1-c1ccccc1)CC2 14732485 VRELXVIAWLIBND-UHFFFAOYSA-N 469.589 3.863 0 50 JHAA Cc1c(C(=O)NC[C@H]2COc3ccccc3O2)sc2ncnc(N(C)CCc3ccccn3)c12 15005906 FLEZUEBZTXHCQT-SFHVURJKSA-N 475.574 3.643 0 50 JHAA CCOC(=O)C1=C(C)N=c2s/c(=C/C3=Cc4ccccc4O[C@@H]3C)c(=O)n2[C@H]1c1cccs1 19800513 YVZUYYSKVSOXTH-ARCSBPLMSA-N 478.595 3.676 0 50 JHAA Cc1ccsc1[C@@H]1Cc2c(C(=O)N3CCN(CCO)CC3)c(=O)cc(C)n2-c2ccccc2S1 20781326 WNJUCIZIHNCNGS-QHCPKHFHSA-N 495.670 3.655 0 50 JHAA O=C1[C@@H]2[C@@H]3CCCN3[C@@]3(C(=O)Nc4ccccc43)[C@H]2C(=O)N1c1ccc(Cl)c(C(F)(F)F)c1 229897275 SQXMXBQFMSZHIC-KCXPTXFHSA-N 475.854 3.790 0 50 JHAA O=C(C1[C@H]2[C@H]1[C@H]1C=C[C@H]2[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@H]21)N1CCC(c2ccccc2)CC1 1875329202 JWJUQJBLHDGFHR-FAEUJZKVSA-N 466.581 3.872 0 50 JHAA Cc1nnc(N(Cc2ccc(-n3cncn3)cc2)C2CC2)n1Cc1ccnc(OCC(F)(F)F)c1 1875333251 KXALRVLXVTWQSN-UHFFFAOYSA-N 484.486 3.721 0 50 JHAA CC(C)N1C(=O)c2ccc(C(=O)N3CCC(c4noc5cc(F)ccc45)CC3)cc2S1(=O)=O 1875333559 BNPHCXNFXJWGFV-UHFFFAOYSA-N 471.510 3.540 0 50 JHAA COC(=O)c1cc(NS(=O)(=O)c2ccc(Oc3cc(F)ccc3Br)cc2)nn1C 2325818968 JDDCLIAQNUVCGU-UHFFFAOYSA-N 484.303 3.701 0 50 JHAA COc1ccc(OC)c(NC(=O)CN(c2ccccc2)S(=O)(=O)c2ccc(OC)c(OC)c2)c1 628625 OVSFKZOXIKHPAI-UHFFFAOYSA-N 486.546 3.555 0 50 JHAA CCNS(=O)(=O)c1ccc(NC(=O)c2cc(Br)c(Br)s2)cc1 2785404 GGMHCANXCPIPNF-UHFFFAOYSA-N 468.192 3.824 0 50 JHAA Cc1cc(NC(=O)CSc2nnc(CC(=O)Nc3ccccc3)n2C)ccc1Br 2853319 LLLYWSGVXPXNRX-UHFFFAOYSA-N 474.384 3.798 0 50 JHAA Cc1ccc(-c2nnc(N3CCCCC3)c3ccccc23)cc1S(=O)(=O)N1CCN(C)CC1 6208100 CIYXEDGQPRBLCN-UHFFFAOYSA-N 465.623 3.532 0 50 JHAA Cn1c(=O)c2c(nc3n2[C@H](c2ccccc2)C(c2ccc(-c4ccccc4)cc2)=NN3)n(C)c1=O 8846613 JZACQLAOZAGUND-JOCHJYFZSA-N 462.513 3.520 0 50 JHAA CCOc1ccc(N2C(=O)C[C@@H](NCCNc3ccc(C(=O)c4cccs4)cc3)C2=O)cc1 9846543 UAUQVZOWLCQVSE-OAQYLSRUSA-N 463.559 3.711 0 50 JHAA CCC[C@]1(C2CCN(C(=O)c3ccc(F)cc3F)CC2)NC(=O)N(CCc2ccccn2)C1=O 11841469 DKQRJTCBCBREPJ-RUZDIDTESA-N 470.520 3.545 0 50 JHAA COC(=O)c1c(S(=O)(=O)NC2CCCCC2)sc2c1CCN(C(=O)CC1CCCC1)C2 11997650 KCIPDIBUBQEEGL-UHFFFAOYSA-N 468.641 3.611 0 50 JHAA CC[C@@H]1CCCCN1C(=O)c1cn(Cc2cccc(OC)c2)cc(C(=O)NCC(F)(F)F)c1=O 12278449 SMYOGHSJERBNRF-QGZVFWFLSA-N 479.499 3.602 0 50 JHAA COCc1ccc(C(=O)N2CCc3c(cc(-c4ccncc4)c(=O)n3CCN3CCCCC3)C2)s1 14531601 SCYNGFFHBJTTFJ-UHFFFAOYSA-N 492.645 3.803 0 50 JHAA CN1CCC[C@H](C(=O)N2CCC([C@@H](Cc3ccccc3)N(C(=O)c3ccccn3)C3CC3)CC2)C1 14986495 MEQIRHFBNFIBOS-RPLLCQBOSA-N 474.649 3.878 0 50 JHAA COc1ccccc1C1=NO[C@@H](C(=O)Nc2cnn(COc3ccc(Br)cc3)c2)C1 20601979 GIGACEKPJNRLTC-HXUWFJFHSA-N 471.311 3.822 0 50 JHAA Cc1cccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@H]5[C@H](C)C=CC[C@H]5C4=O)cc3)CC2=O)c1 226403344 NZJRLQDUAODRDX-VQWXRNEISA-N 458.514 3.655 0 50 JHAA CC(C)CN1CCO[C@H](CSc2nc3sc4c(c3c(=O)n2C[C@H]2CCCO2)CCC4)C1 248231288 KWUIHDJTUUPURB-SJORKVTESA-N 463.669 3.575 0 50 JHAA COc1cc2c(cc1OC)CN(C[C@@H]1C(=O)O[C@@H]3CC4=CCC[C@H](C)[C@@]4(C)[C@H](O)[C@@H]31)[C@H](C)C2 252694019 HEAXKDZPAXOEMH-PHJLRORCSA-N 455.595 3.735 0 50 JHAA biogenic O=C(c1cccc2c1OCCO2)N1CCCOc2cccc(c2)CC[C@H]2CCCCN2C(=O)C1 1857671480 SUZHUKVTDORIED-OAQYLSRUSA-N 464.562 3.696 0 50 JHAA CC[C@H](NC(=O)Nc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)OC)C2)cc1)c1ccc(C)c(F)c1 1875326890 QLKWMYHFGBMIDZ-GCJKJVERSA-N 491.585 3.981 0 50 JHAA Cc1ccc(Cn2ncc3c(C(=O)OCc4nnnn4-c4ccc(C)cc4)cc(C)nc32)cc1 1875351994 PHDRXTYKDNLIEG-UHFFFAOYSA-N 453.506 3.738 0 50 JHAA CCc1cc(C(=O)N[C@H](C)c2ccc(CNC(=O)[C@]3(COC)CC=CCC3)cc2)cc(O)n1 1875359616 KXPGNNMPMOPZGT-WXTAPIANSA-N 451.567 3.830 0 50 JHAA Cc1oc2nc(O)n(-c3ccccc3)c(=O)c2c1C(=O)Nc1c(C(C)C)n(C)n(-c2ccccc2)c1=O 2325851699 GTDHXZYRNDIFDF-UHFFFAOYSA-N 499.527 3.858 0 50 JHAA CC(C)c1ccc(OCc2nnc(SCC(=O)Nc3cccc(C(=O)N4CCOCC4)c3)o2)cc1 667479 OGVAOBZOECGFNY-UHFFFAOYSA-N 496.589 3.975 0 50 JHAA CCN(CC)S(=O)(=O)c1ccc(NC(=O)c2ccc(I)cc2)cc1 1050560 TVIZVOBVSKEKHK-UHFFFAOYSA-N 458.321 3.574 0 50 JHAA Cc1cc(C)c(S(=O)(=O)N(CC(=O)NCc2ccc3c(c2)OCO3)Cc2ccccc2)c(C)c1 1112510 CPZWZEAIXCIDDX-UHFFFAOYSA-N 480.586 3.848 0 50 JHAA CCN(CC)S(=O)(=O)c1ccc(NC(=O)c2ccccc2I)cc1 1126908 VGFOLZUYEUSWTG-UHFFFAOYSA-N 458.321 3.574 0 50 JHAA COc1ccc(CCNC(=O)CN(c2cc(C(F)(F)F)ccc2Cl)S(C)(=O)=O)cc1OC 2984681 JXEKWHVPMXNYFC-UHFFFAOYSA-N 494.919 3.501 0 50 JHAA COc1ccc(CCNC(=O)CN(c2ccc(Oc3ccccc3)cc2)S(C)(=O)=O)cc1OC 8989989 SVVNNOWSBCQXML-UHFFFAOYSA-N 484.574 3.621 0 50 JHAA CCNC(=O)c1cn(Cc2ccccc2)cc(C(=O)N(C)[C@H](C)c2cc(-c3ccccc3)[nH]n2)c1=O 11789580 QAPKWTJRVLPOBT-LJQANCHMSA-N 483.572 3.870 0 50 JHAA CC[C@H](O)C1CCN(C(=O)C[C@]2(c3ccccc3Cl)CC(=O)N(C3CCCC3)C2=O)CC1 14989130 BYXHBECXMPWRMN-SQJMNOBHSA-N 461.002 3.679 0 50 JHAA COc1ccc(OC)c(-c2cc(Cl)c3c(c2)C[C@@H](CNC(=O)Cn2nc(C)cc2C)O3)c1 14998210 XXPZGQSUXVUZKO-IBGZPJMESA-N 455.942 3.957 0 50 JHAA COC(=O)c1c(OC[C@H]2CCCCO2)cc(=O)n2c1CCN(Cc1ccc(C(F)(F)F)cc1)CC2 19741633 ZTVCKQXSTMUOME-LJQANCHMSA-N 494.510 3.660 0 50 JHAA CC(=O)c1ccc(-n2cnc3c(sc4nc(N5CCOCC5)c5c(c43)CC(C)(C)OC5)c2=O)cc1 20065496 XHVROIRWWCHBKD-UHFFFAOYSA-N 490.585 3.886 0 50 JHAA COCc1ccc(C(=O)N[C@@H](CC(C)C)c2nnc3n2CCN(Cc2ccc(OC)c(C)c2)CC3)o1 20908907 MUOLEQQIFVSWSI-QFIPXVFZSA-N 495.624 3.910 0 50 JHAA O=S(=O)(c1ccc(Cl)cc1)c1ccc(-c2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1 22589240 KNZQFHHWDJSBJK-UHFFFAOYSA-N 477.991 3.861 0 50 JHAA CC(=O)Oc1ccc(N2C(=O)[C@H]3[C@@H](c4ccncc4)N(c4ccc(Cl)cc4)O[C@H]3C2=O)cc1 229898577 NTOSEPWAYNONFU-BHDDXSALSA-N 463.877 3.711 0 50 JHAA O=C(O)CCC(=O)N1CC(=O)Nc2ccc(Br)cc2[C@H]1c1cccc(Cl)c1 239762522 CLVVSDJXAFALDW-LJQANCHMSA-N 451.704 3.837 0 50 JHAA Cc1cc(C)nc(N2CCC[C@@H](C(=O)NCC3(N4Cc5ccccc5C4=O)CCCCC3)C2)n1 1775971658 KOIQDCHYIHDBST-JOCHJYFZSA-N 461.610 3.785 0 50 JHAA COc1cc(SC)c(OC)cc1CN1CCCNC(=O)CC[C@H](c2ccccc2)CCNC(=O)C1 1875242057 LQXUCRWQUSRTQF-NRFANRHFSA-N 499.677 3.818 0 50 JHAA CCN(C(=O)Nc1ccc(C(=O)OC[C@H]2CCCN2C(=O)OC(C)(C)C)cc1)[C@H]1CCN(C)C1 1875326044 YPVHJPUIPXMMCI-LEWJYISDSA-N 474.602 3.801 0 50 JHAA CCc1c(O)nc(SCc2cc(O)nc(-c3ccccc3)n2)n(-c2cccc(OC)c2)c1=O 1875362748 QZELQUVHMHHQQD-UHFFFAOYSA-N 462.531 3.964 0 50 JHAA O=C(Nc1cc(Cl)ccc1Oc1ccc(Cl)cc1Cl)C(=O)N1[C@H]2CC[C@H]1C(=O)NC2 2325819178 YRZVUSFNMUILQC-WFASDCNBSA-N 468.724 3.867 0 50 JHAA Cc1c(Cl)sc(Cl)c1S(=O)(=O)NC(=O)[C@H](CC(C)C)NC(=O)CC(F)(F)F 2325876487 XBVOQNJMYOZJDO-QMMMGPOBSA-N 469.334 3.652 0 50 JHAA CCOC(=O)c1ccc(NC(=O)CN(c2ccccc2)S(=O)(=O)c2ccc(F)cc2)cc1 1073298 LUCNVMVIBHZAON-UHFFFAOYSA-N 456.495 3.836 0 50 JHAA COC(=O)c1cc(OC)c(OC)cc1NC(=O)COc1ccc(Cl)cc1Br 1110421 BIFFBKMITUEZPZ-UHFFFAOYSA-N 458.692 3.924 0 50 JHAA COC(=O)c1sc(NC(=O)CSc2nnc3cc(C)c4ccccc4n23)c(C(=O)OC)c1C 1896124 WIOJIOAUEOZTQF-UHFFFAOYSA-N 484.559 3.865 0 50 JHAA CC(=O)N1c2ccc(S(=O)(=O)N3CCC[C@H](C(=O)Nc4cccc(Cl)c4)C3)cc2C[C@H]1C 9397176 HUAWISZIUATZGS-WBVHZDCISA-N 475.998 3.677 0 50 JHAA COc1cccc(CN(C)C(=O)C[C@]2(c3ccccc3C)CC(=O)N(Cc3cccnc3)C2=O)c1 11911115 WNYPSZVZZHIBCM-MUUNZHRXSA-N 471.557 3.644 0 50 JHAA CC(C)CCC(=O)N1CCC([C@@]2(Cc3ccc(F)cc3)NC(=O)N(C[C@H]3CCCO3)C2=O)CC1 11998668 OLZDORVECPWHTR-ATIYNZHBSA-N 473.589 3.513 0 50 JHAA CCN(Cc1ccncc1)C(=O)C[C@]1(c2cccc(C(F)(F)F)c2)CC(=O)N(C2CC2)C1=O 12134552 WDKKGSZCTMRIDQ-HSZRJFAPSA-N 459.468 3.698 0 50 JHAA Cc1ncsc1CCn1nc(C(=O)NC2CC2)c2c1CCN(C(=O)CC1=CCCCC1)C2 14530789 USOWLUGIAAPFMP-UHFFFAOYSA-N 453.612 3.558 0 50 JHAA COC[C@H]1CCCCN1C(=O)C[C@@]1(c2ccc(-c3ccccc3)cc2)CC(=O)N(C2CC2)C1=O 14887716 LTANQYLWQYVOBB-YWEHKCAJSA-N 460.574 3.930 0 50 JHAA Cc1ccc(N2CCN(C(=O)c3cn(C(C)C)cc(C(=O)N[C@@H](C)c4ccco4)c3=O)CC2)cc1 14981765 OEQDBFSFGZLGBI-FQEVSTJZSA-N 476.577 3.784 0 50 JHAA COc1ccc(-c2nc(Cc3cn[nH]c3)n(-c3ccc(I)cc3)n2)cc1 1875348397 PPIPCJQCYHBKLR-UHFFFAOYSA-N 457.275 3.861 0 50 JHAA CC(C)c1cc(-c2nc(-c3ccnc(-n4cncn4)c3)nn2C[C@H]2CCCC2(F)F)nn1C 1875348581 VYQDUVPIMHIIGC-MRXNPFEDSA-N 453.501 3.880 0 50 JHAA Cc1c[nH]c2ncc(C(=O)N[C@@H]3[C@H](CNc4cc(=O)n5ccccc5n4)CCC34CCC4)cc12 1875360854 MMAIWQALRNQBHS-GAJHUEQPSA-N 456.550 3.670 0 50 JHAA COC(=O)[C@@H](CNC(=O)c1cc2cc(Cl)ccc2n1C)Oc1ccc(Br)cc1 2325852592 LWFUVUIVTVUMCI-GOSISDBHSA-N 465.731 3.945 0 50 JHAA CC(C)(C)NS(=O)(=O)c1ccc(NC(=O)c2cccc(I)c2)cc1 986279 MUYSVMVKBYIRPZ-UHFFFAOYSA-N 458.321 3.620 0 50 JHAA CCOc1c(OC)cc(Cl)cc1[C@@H]1NC(=O)NC(C)=C1C(=O)Nc1ccccc1C(=O)OC 1127006 BZLJDPHAWNUKGN-IBGZPJMESA-N 473.913 3.801 0 50 JHAA COc1ccc(C(=O)N[C@H](NC(=S)Nc2ccccc2C(=O)O)C(Cl)(Cl)Cl)cc1 1232180 BBFGPWOBTZXGPO-MRXNPFEDSA-N 476.769 3.806 0 50 JHAA CCc1cc(=O)oc2c(C)c(OCC(=O)Nc3ccc(S(=O)(=O)N(CC)CC)cc3)ccc12 2826624 MSJLZUOJBQYBOB-UHFFFAOYSA-N 472.563 3.712 0 50 JHAA COCCCNC(=O)CN(c1cc(C(F)(F)F)ccc1Cl)S(=O)(=O)c1ccccc1 2980553 VSTUEYFYOXHNFI-UHFFFAOYSA-N 464.893 3.707 0 50 JHAA NS(=O)(=O)c1ccc(CNC(=O)c2cc(-c3ccncc3)nc3ccc(Cl)cc23)cc1 6244844 RHSGHQSTWYLVHT-UHFFFAOYSA-N 452.923 3.528 0 50 JHAA COc1ccccc1C(=O)N1CCC([C@@H](Cc2ccccc2)N(C)C(=O)c2ccn(C)n2)CC1 11783319 HDBHOYFOERDDON-XMMPIXPASA-N 460.578 3.664 0 50 JHAA CCOc1ccc2nc(N3CCC[C@@H]3C(=O)N3CCC(OCc4ccccn4)CC3)nc(C)c2c1 11786947 YBNBRSBZWPOPHF-RUZDIDTESA-N 475.593 3.909 0 50 JHAA CC1(C)C[C@@H](NC(=O)[C@H]2CCCN(c3cccc4c3C(=O)N(Cc3cccc(F)c3)C4=O)C2)CCO1 11787235 PTFHTLVHWSACFT-FPOVZHCZSA-N 493.579 3.912 0 50 JHAA COc1cccc(C[C@@]2(C3CCN(CC4=CC[C@H]5C[C@@H]4C5(C)C)CC3)NC(=O)N(C)C2=O)c1 11973663 JRFOBDCSQYTFGC-MYIHVTGJSA-N 451.611 3.863 0 50 JHAA CC[C@]1(C2CCN(C(=O)c3ccc(C)c(C)c3)CC2)NC(=O)N(CCc2scnc2C)C1=O 11995634 ZVPRRAZXGLDIPR-RUZDIDTESA-N 468.623 3.864 0 50 JHAA CCNC(=O)c1cn(CCc2ccccc2)cc(C(=O)N2CCC[C@@H](c3ccccc3)C2)c1=O 11997151 UMJNNEGPJSMWBP-HSZRJFAPSA-N 457.574 3.861 0 50 JHAA Cc1ccc(CN(C)C(=O)C2CCN(c3nc(C)c4ccc(S(C)(=O)=O)cc4n3)CC2)cc1 12190656 OAEQOTVCUHUNJC-UHFFFAOYSA-N 466.607 3.525 0 50 JHAA COc1cccc(CN2C[C@@H](OCc3c(C)noc3C)CN(C(=O)CCc3cccs3)CC2=O)c1 14533898 XBSAMGKZNHQHNN-JOCHJYFZSA-N 497.617 3.751 0 50 JHAA COc1cccc(Cn2nc(C(=O)NC3CC3)c3c2CCN(C(=O)c2c[nH]c4ccccc24)C3)c1 14538509 MMSYYRZFRLJXCJ-UHFFFAOYSA-N 469.545 3.512 0 50 JHAA CCOC(=O)N1CCN(C(=O)c2sc3ncnc(NCc4cccc(OC)c4)c3c2C)CC1 15000556 RYDHPIVBZLNIGJ-UHFFFAOYSA-N 469.567 3.535 0 50 JHAA Cc1cnc(SCCN2CCOCC2)nc1[C@@H]1CCCN(C(=O)/C=C/c2ccc(F)cc2)C1 20598672 FFGWDQHNJLHVSI-VHTFYLNKSA-N 470.614 3.768 0 50 JHAA C[C@H]1CN(C(=O)CC[C@H]2CN(Cc3cccc4ccccc34)CC[C@H]2N2CCOCC2)C[C@@H](C)O1 20782914 OGKKNPLBWHVBKA-CSXCRPTLSA-N 479.665 3.779 0 50 JHAA O=C(N[C@@H]1CCc2ccccc21)C1CCN(C(=O)c2ncn3c2CO[C@H](c2ccccc2)C3)CC1 169758739 CHTPLDGTTWSRHG-NOZRDPDXSA-N 470.573 3.811 0 50 JHAA Nc1cc(N)nc(SCC(=O)N2N=C3/C(=C\c4ccco4)CCC[C@@H]3[C@@H]2c2ccco2)n1 229476906 BVXPPXLLMIGELP-ATOKPLOQSA-N 450.524 3.742 0 50 JHAA C[C@H](C(=O)Nc1ccc(OC(F)F)cc1)N1CCC[C@@H](CN2CCN(c3ccccn3)CC2)C1 229741312 ODMUHLLGFBKAMT-UXHICEINSA-N 473.568 3.544 0 50 JHAA CCN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(NC(=O)COC(=O)[C@@H]2C[C@H]2C)c1 239402977 RJHMMEFMWWQXGM-RHSMWYFYSA-N 450.944 3.693 0 50 JHAA O=C(c1cc(-c2ccccc2)nc2c1cnn2Cc1ccccc1)N1CCC(N2CCNC2=O)CC1 302988979 RLFNNWGZXINZCN-UHFFFAOYSA-N 480.572 3.776 0 50 JHAA O=C([C@@H]1CC(=O)N(c2ccc3c(c2)CCC3)C1)N1CCC[C@H](c2nnc3ccc(C(F)(F)F)cn23)C1 914451935 IWVKXYZPIVWEIU-RBUKOAKNSA-N 497.521 3.996 0 50 JHAA C[C@@]1(c2ccc3ccccc3c2)NC(=O)N(CC(=O)N2CCN(c3nc4ccccc4s3)CC2)C1=O 915659414 HEWPIGQSFDYCPL-MHZLTWQESA-N 499.596 3.565 0 50 JHAA C[C@@H](CCc1ccc(I)cc1)NC(=O)NC[C@@H](O)c1ccccc1F 1227644414 YUZPGQLSSHHLHH-SCLBCKFNSA-N 456.299 3.784 0 50 JHAA COc1ccc([C@@H](CC(=O)N[C@H](C)c2nc3ccccc3[nH]2)c2c(O)n3ccccc3nc2=O)cc1 1776111840 SIGKKXDMKGZLRY-VQIMIIECSA-N 483.528 3.684 0 50 JHAA N[C@H]1CC[C@@H](n2cc(C(=O)N3CCCCN4CCCC[C@H]4CCc4cccc(c4)OCC3)nn2)CC1 1857704688 BQOBMRRQINKZPF-CCDWMCETSA-N 494.684 3.823 0 50 JHAA CCOC(=O)[C@@H]1[C@H]2CC[C@H](C2)N1C(=O)c1ccc(I)c(OC(F)(F)F)c1 1875309377 MRVQPDUYKKLHOO-PXWWUCIGSA-N 483.224 3.746 0 50 JHAA Cc1ccc(C(C)C)c(O[C@H](C)C(=O)N2C[C@@H]3C[C@H]2CN3C(=O)c2cnn(-c3nccs3)c2)c1 2325826517 DKGNWOWSFGGIBL-HOJAQTOUSA-N 479.606 3.653 0 50 JHAA CCOc1ccc(N(CC(=O)NCc2ccc(C)cc2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1 1149246 ILWZFCPCNCIDBF-UHFFFAOYSA-N 498.601 3.923 0 50 JHAA CCNc1nc(NCC)n2nc(S[C@@H](C)C(=O)c3ccc(Br)cc3)nc2n1 4528827 TZJLLMZBFJQFJW-JTQLQIEISA-N 450.366 3.509 0 50 JHAA COc1ccc(S(=O)(=O)N(CC(=O)NCCc2ccccc2)c2cc(C)cc(C)c2)cc1OC 8989802 JEGLLGHSVFUHCZ-UHFFFAOYSA-N 482.602 3.875 0 50 JHAA Cc1ccccc1[C@@H]1CC(c2cccc(NS(C)(=O)=O)c2)=NN1S(=O)(=O)c1ccccc1 9380947 KYZQDGIAGUQBSJ-QHCPKHFHSA-N 469.588 3.907 0 50 JHAA O=S(=O)(NCCc1ccccc1)c1ccc(NS(=O)(=O)c2ccc(Cl)cc2)cc1 9678795 PQQLODYVGLJYKM-UHFFFAOYSA-N 450.969 3.662 0 50 JHAA CC(C)CC[C@@]1(C2CCN(C(=O)c3csc4c3CCCC4)CC2)NC(=O)N(CCN(C)C)C1=O 11868407 QWCDVVUKARVXTD-SANMLTNESA-N 488.698 3.768 0 50 JHAA COCc1c(C(=O)N(C)CCc2ccccc2)cnn1-c1nccc(-c2ccccc2OC)n1 11908996 LZVBDQWGWGDYFI-UHFFFAOYSA-N 457.534 3.799 0 50 JHAA COCCn1cc(C(=O)NCC2(c3ccccc3)CCCC2)c(=O)c(C(=O)N2CCCCCC2)c1 11983288 IQINFHFYZBCHRA-UHFFFAOYSA-N 479.621 3.753 0 50 JHAA COC(=O)C1CCN(C(=O)c2ccc(OC3CCN(CCc4ccccc4)CC3)cc2)CC1 12597058 IJPCNCVPDQOCSX-UHFFFAOYSA-N 450.579 3.798 0 50 JHAA CN(C)C(=O)c1nn(CC2CCCCC2)c2c1C[C@@H](N1CCC(N3CCCCC3)CC1)CC2 14539804 CEODMSHGJMYWQU-QHCPKHFHSA-N 455.691 3.973 0 50 JHAA CCOc1cc(Cl)c(S(=O)(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1Cl 19909386 ZEXHTENJOPAKNQ-UHFFFAOYSA-N 473.378 3.627 0 50 JHAA O=C(COC(=O)c1ccccc1N1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O)c1ccc(Br)cc1 100623329 RRNHAJSGYQGVJU-LATRNWQMSA-N 480.314 3.800 0 50 JHAA O=C(NCc1ccccc1F)C1CCN(C(=O)c2ncn3c2CO[C@H](c2ccc(F)cc2)C3)CC1 169758580 WXVANSZLWDLARA-QHCPKHFHSA-N 480.515 3.601 0 50 JHAA COc1ccccc1OCCc1nc(-c2ccc(NC(C)(C)C)cn2)nn1[C@H]1CCCS(=O)(=O)C1 1875348077 IPGJFNGTIRGCDH-IBGZPJMESA-N 499.637 3.930 0 50 JHAA CC(C)[C@@H]1CCc2nc(NC(=O)C(=O)N[C@H](C)c3ccc(N4CCCNC4=O)cc3)sc2C1 2325878923 ALYRDGHUGZNUBN-NVXWUHKLSA-N 469.611 3.640 0 50 JHAA O=C(NCCC1=CCCCC1)[C@@H]1CCCN(S(=O)(=O)c2ccc(Br)cc2)C1 1051007 RKLGRYVBSNVGHF-QGZVFWFLSA-N 455.418 3.857 0 50 JHAA Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(C(N)=O)cc2)Cc2ccccc2Cl)cc1 1129517 JXFCLMTUUIKSNU-UHFFFAOYSA-N 471.966 3.577 0 50 JHAA CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(C)o3)c(=O)n2[C@@H]1c1c(OC)ccc2ccccc12 6227339 QHONVIMSZSNHLT-ZBXXMNEPSA-N 488.565 3.862 0 50 JHAA CCOc1ccc(S(=O)(=O)N(CC(=O)NCCc2ccc(OC)c(OC)c2)c2ccccc2)cc1 8589889 AKIYRINKGWUPHK-UHFFFAOYSA-N 498.601 3.657 0 50 JHAA O=C(CN1C(=O)[C@@]2(SCC(=O)N2c2ccc(Cl)cc2)c2ccccc21)NCCc1ccccc1 8595271 QLADIGACQASBPZ-SANMLTNESA-N 492.000 3.978 0 50 JHAA COc1ccccc1CCC(=O)Nc1cnn(CC(=O)N[C@H](C)c2cnn(-c3ccccc3)c2)c1 11838738 KJRBUIRHPRFSFY-LJQANCHMSA-N 472.549 3.526 0 50 JHAA COCC(=O)Nc1cc(C(=O)N(C)C[C@H](C)CN2CCCC2)cc2nc(-c3ccccc3)n(C)c12 12056397 YHSUSXOUYRGSTE-IBGZPJMESA-N 477.609 3.629 0 50 JHAA O=C([C@H]1CCCN(c2cccc3c2C(=O)N(Cc2nccs2)C3=O)C1)N1CCCCCC1 12149891 RONVSBFNPFKFBB-KRWDZBQOSA-N 452.580 3.558 0 50 JHAA CC[C@H](C)C(=O)Nc1c(C(=O)OC)n(C[C@@H]2CCCO2)c2ncc(N[C@@H](C)C(C)(C)O)cc12 14543718 XSMXIMGCGAPBFK-ZOBUZTSGSA-N 460.575 3.558 0 50 JHAA C[C@@H](NC(=O)Cn1cc(NC(=O)CSc2ccccc2)cn1)c1cnn(-c2ccccc2)c1 14879608 BZOOSPPMLXQEOL-GOSISDBHSA-N 460.563 3.677 0 50 JHAA CN(Cc1cnn(C)c1)[C@@H]1CCc2c(sc3ncn(CCc4cccc(F)c4)c(=O)c23)C1 14974565 GFXAYPZCTHPRIQ-LJQANCHMSA-N 451.571 3.563 0 50 JHAA COC(=O)c1ccc(CN2CCC([C@@H](Cc3ccccc3)N(C)C(=O)Cn3cccn3)CC2)cc1 14998946 HSBCOCRWJHTIFC-AREMUKBSSA-N 474.605 3.652 0 50 JHAA CCOC(=O)c1cccc(NC(=O)C[C@@H]2C(=O)N(c3ccc(F)cc3)C(=O)N2Cc2ccccn2)c1 16382882 OSERGTPJOLMTPX-JOCHJYFZSA-N 490.491 3.764 0 50 JHAA CC(C)C[C@H](C(=O)OCC(=O)Nc1cccc(C(F)(F)F)c1)N1C(=O)[C@@H]2CC=CC[C@H]2C1=O 241774061 RMSUTDYQGSVRKW-KZNAEPCWSA-N 466.456 3.553 0 50 JHAA Cc1cc(C(=O)Nc2ccc(NC(=O)c3ccco3)cc2)c(C)n1Cc1ccc(S(N)(=O)=O)cc1 841687031 WLUMUMKJNUURIS-UHFFFAOYSA-N 492.557 3.898 0 50 JHAA CCN1CC[C@@H](Cn2c(-c3ccc(Cl)nc3)nnc2N(C)Cc2ccc(OC)c(O)c2)C1 1296040784 YROACQFZCWIYIM-QGZVFWFLSA-N 456.978 3.686 0 50 JHAA COC(=O)[C@@H](CNC(=O)C(C)(C)c1ccc(Br)c(C)c1)Oc1ccc(F)cc1 1447150012 WJKIHOASMJOZCE-GOSISDBHSA-N 452.320 3.911 0 50 JHAA O=C(CC1CCCC1)NC1CCC(C(=O)Nc2ccc(S(=O)(=O)Nc3nncs3)cc2)CC1 1875312598 GADVDQNWFAGMIJ-UHFFFAOYSA-N 491.639 3.533 0 50 JHAA C[C@@]1(c2ccc(NC(=O)[C@@H]3C[C@@H]4CCCC[C@@H]4N3C(=O)c3cccc(Cl)c3)cc2)NC(=O)NC1=O 1875331617 PXTMAMCUFULYAT-XURQJTISSA-N 494.979 3.807 0 50 JHAA O=C(O)Cc1cccc(-c2cn(CCCCCCCC(=O)NC[C@H]3CCC[C@@H](O)C3)nn2)c1 1875356296 SUPMARBSUMGTKE-RBBKRZOGSA-N 456.587 3.580 0 50 JHAA COC(=O)c1c(NC(=O)CN2C(=O)c3ccccc3C2=O)sc2c1CC[C@@H](C(C)(C)C)C2 938635 LCSAKUHGBGTGKZ-CYBMUJFWSA-N 454.548 3.920 0 50 JHAA Cc1ccc(C)c(NS(=O)(=O)c2ccc(NC(=O)c3ccc(NS(C)(=O)=O)cc3)cc2)c1 1050791 PMYOGIHOAQSMIG-UHFFFAOYSA-N 473.576 3.728 0 50 JHAA COc1ccccc1NC(=O)CN(CCc1ccccc1)S(=O)(=O)c1ccc(OC)c(OC)c1 1123230 RDQAYVYAIGMXSK-UHFFFAOYSA-N 484.574 3.585 0 50 JHAA CCOc1ccc(-c2nc3s/c(=C4\C(=O)N(Cc5ccccc5F)c5ccccc54)c(=O)n3n2)cc1 2833031 LKAUYQJWQLYHHO-FCQUAONHSA-N 498.539 3.821 0 50 JHAA CCN(CC)C(=O)[C@@H]1CCCN(Cc2cc3ccc(F)cc3n(Cc3ccccn3)c2=O)C1 12209850 KWCIGFNRAFNCHF-HXUWFJFHSA-N 450.558 3.664 0 50 JHAA CN(Cc1nc(-c2ccccc2)cs1)[C@H]1CCc2c(c(C(=O)N3CCSCC3)nn2C)C1 14531260 IXAMBWOEGRQHNY-SFHVURJKSA-N 467.664 3.722 0 50 JHAA CCOC(=O)c1nn(CCc2ccc(OC)cc2)c2c1CN(Cc1ccc(NC(C)=O)cc1)CC2 14538519 HGFOXQCSPNQZRM-UHFFFAOYSA-N 476.577 3.828 0 50 JHAA CCn1nc(C(=O)N2CCN(c3ccccc3)CC2)c2c1CCN(C(=O)c1ccc(F)c(Cl)c1)C2 14743300 IYLDEWVAWHUHEK-UHFFFAOYSA-N 495.986 3.856 0 50 JHAA CN(Cc1cscn1)C(=O)c1nn(CC2CC2)c2c1CN(C(=O)CC1CCCCC1)CC2 14748518 CNXSQTZTFZWCJK-UHFFFAOYSA-N 455.628 3.877 0 50 JHAA CCOC(=O)c1nn(Cc2ccccn2)c2c1CN(C(=O)Cc1c(C)[nH]c3c(F)cccc13)CC2 14754834 LWALCHBDUJBQSR-UHFFFAOYSA-N 475.524 3.559 0 50 JHAA COCC(=O)N(C)[C@H](Cc1ccc(F)cc1)C1CCN(C(=O)c2ccccc2-n2cccn2)CC1 14967131 ONKOTMGQINWJBI-RUZDIDTESA-N 478.568 3.580 0 50 JHAA O=C(c1ccc(F)cc1)N1CCC([C@@]2(c3ccccn3)NC(=O)N(CCc3cccs3)C2=O)CC1 14981083 OTRLATURPKKZNJ-SANMLTNESA-N 492.576 3.824 0 50 JHAA COCCCN1C(=O)C[C@@](CC(=O)N2CCCC[C@@H]2c2nc3ccccc3[nH]2)(c2ccccc2)C1=O 14995580 ONHXIFPGAGNKTM-LXFBAYGMSA-N 488.588 3.740 0 50 JHAA Cc1ccc(OCc2c(C(=O)N3C[C@H](C)O[C@H](C)C3)c(=O)cc(C)n2Cc2ccccn2)cc1 17859487 YKZFNNVDRGWIFE-OYRHEFFESA-N 461.562 3.737 0 50 JHAA CNC(=O)[C@@H]1Cc2cc(OC)c(OC)cc2CN1C(=O)C[C@@H](c1ccc(Cl)cc1)n1cccc1 253413434 UTXZREYDVQDBPI-VXKWHMMOSA-N 481.980 3.838 0 50 JHAA biogenic COC(=O)[C@@H]1C[C@@H](NC(=O)c2cccc3c(C)c(C)[nH]c23)CN1C1CCN(Cc2ccccc2)CC1 299775003 JYUMRZXTNVZCPT-GJZUVCINSA-N 488.632 3.795 0 50 JHAA Cc1ccc([C@H](OC[C@@H](O)CN(C)[C@@H](C)c2ccc(S(N)(=O)=O)cc2)c2ccccc2)cc1 680870074 RSZHFVCZFNRGNA-OCDQVXHZSA-N 468.619 3.802 0 50 JHAA COc1cc(Br)cc(S(=O)(=O)NC(=O)Cc2ccc(C(F)(F)F)cc2)c1 1875350731 YRYBVQSFASERGA-UHFFFAOYSA-N 452.248 3.524 0 50 JHAA O=C(c1ccc(CNS(=O)(=O)c2cccc(Cl)c2)cc1)N1CCN(c2ccccc2)CC1 630928 VJFXOMWELAFGSX-UHFFFAOYSA-N 469.994 3.781 0 50 JHAA O=C(COc1ccc(Br)cc1Cl)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 676611 RBCKQHCNFXMHOC-UHFFFAOYSA-N 473.776 3.905 0 50 JHAA COc1cc(Br)c(S(=O)(=O)N2CCN(c3ccc(C)c(C)c3)CC2)cc1OC 944422 XEMPDDWODAYBIQ-UHFFFAOYSA-N 469.401 3.594 0 50 JHAA COc1ccc(N2C(=O)[C@H](CC(=O)Nc3ccc(F)cc3)N(Cc3cccnc3)C2=S)cc1 1108894 PMJHRUVEYWUYIG-NRFANRHFSA-N 464.522 3.760 0 50 JHAA CS(=O)(=O)N(CC(=O)Nc1cccc(Br)c1)c1cccc(C(F)(F)F)c1 1167979 FBTPIVKCYYEVTM-UHFFFAOYSA-N 451.264 3.873 0 50 JHAA CCOC(=O)c1ccc(NC(=S)NC(=O)c2ccccc2I)cc1 1170246 BRYHQEIZVYKZPE-UHFFFAOYSA-N 454.289 3.595 0 50 JHAA CNC(=O)COc1ccc(NC(=O)CCn2nc(-c3ccc(Cl)cc3)c3ccccc3c2=O)cc1 2424886 INERCZNBQOPLHM-UHFFFAOYSA-N 490.947 3.871 0 50 JHAA CCn1ccc(CN(C)C(=O)c2ccc(COc3ccc(I)cc3)o2)n1 2794708 RMSFFWBWLCDVGI-UHFFFAOYSA-N 465.291 3.952 0 50 JHAA O=C(NCCCO)/C(=C/c1ccc(-c2ccc(Br)cc2)o1)NC(=O)c1ccccc1 8915524 MNIZLRFBLBGAPF-HKWRFOASSA-N 469.335 3.979 0 50 JHAA Cc1nc(C)c(C(=O)N2CCC([C@@]3(Cc4ccc(F)cc4)NC(=O)N(CC4CC4)C3=O)CC2)s1 12040775 HGIDTPGMEPOVIU-RUZDIDTESA-N 484.597 3.695 0 50 JHAA COc1cccc(CCc2nc3cccnc3n2C2CCN(C(=O)[C@H]3CCCCN3C)CC2)c1 14882529 MNLVRWBDLWJUIM-XMMPIXPASA-N 461.610 3.873 0 50 JHAA COc1ccccc1C(=O)N1CCC([C@]2(CCC(C)C)NC(=O)N(Cc3ccccn3)C2=O)CC1 14982332 BDBNLXHZNPNWJH-MHZLTWQESA-N 478.593 3.869 0 50 JHAA COC[C@@H](C)NC(=O)c1sc2ncnc(NCC3(c4ccccc4)CCOCC3)c2c1C 14987235 KEKWZSMXWGPLBQ-MRXNPFEDSA-N 454.596 3.925 0 50 JHAA O=C(NCCc1ccccc1F)c1cn(C[C@@H]2CCCO2)cc(C(=O)NC2CCCCCCC2)c1=O 15067298 CNYBUSUEJAQDAL-QFIPXVFZSA-N 497.611 3.982 0 50 JHAA COC(=O)c1c(OCCc2ccsc2)cc(=O)n2c1CCN(Cc1cc(C)cc(C)c1)CC2 20598654 UGMXPFUDSGDPFJ-UHFFFAOYSA-N 466.603 3.993 0 50 JHAA CNC(=O)[C@@H]1C[C@H](NCc2cccc(OCc3ccccc3)c2)CN1C1Cc2ccccc2C1 23362627 POLSYEMDERPUFW-LSYYVWMOSA-N 455.602 3.712 0 50 JHAA O=C(Nc1ccc(N2CCC(C(=O)N3CCOCC3)CC2)cc1)c1cnc(Oc2ccccc2)nc1 34884123 NLSSUSRERAMBTA-UHFFFAOYSA-N 487.560 3.596 0 50 JHAA in-vitro O=C(COC(=O)c1ccccc1N1C(=O)[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@H]34)[C@H]2C1=O)c1ccc(Cl)cc1 239038904 FDJGPBBZRXGNHB-BQLROHOASA-N 461.901 3.937 0 50 JHAA O=C1[C@@H]2[C@H](Cc3ccccc3)N[C@@]3(C(=O)Nc4ccccc43)[C@@H]2C(=O)N1c1cccc(C(F)(F)F)c1 245246816 OVVDUZGLCBHRFU-IMIIHFCZSA-N 491.469 3.873 0 50 JHAA Cc1ccc(N2C(=O)[C@@H]3[C@H]4c5ccccc5C=NN4[C@@H](C(=O)Nc4ccccc4)[C@@H]3C2=O)cc1 248083541 DPOATQXCXXGBFZ-OLKYXYMISA-N 450.498 3.512 0 50 JHAA Cc1cc(C(=O)NC[C@@H](CN2Cc3ccccc3C2=O)c2ccccc2)c2c(C)nn(C)c2n1 1775942348 CKDMLPFWSAAKBA-NRFANRHFSA-N 453.546 3.755 0 50 JHAA COC(=O)c1sc2ncnc(N3CCCCNC(=O)C[C@H](c4ccccc4)NCCC3)c2c1C 2356133886 KBXYCUXGXRYPHK-LJQANCHMSA-N 481.622 3.614 0 50 JHAA COc1ccc(C(=O)NCc2ccc(CNC(=O)c3ccc(OC)c(OC)c3)cc2)cc1OC 1117342 UIVNLASTSKPVJI-UHFFFAOYSA-N 464.518 3.581 0 50 JHAA Cc1ccc(CN(CC(=O)Nc2ccc(C(N)=O)cc2)S(=O)(=O)c2ccc(Cl)cc2)cc1 1160963 IMQAKBNEWDBJQE-UHFFFAOYSA-N 471.966 3.577 0 50 JHAA COc1cc(C(=O)Nc2sc3c(c2C(=O)NC[C@@H]2CCCO2)CCCC3)cc(OC)c1OC 1477127 MDGSRRZINJQMRU-HNNXBMFYSA-N 474.579 3.814 0 50 JHAA COC(=O)C1=C(C)N=c2s/c(=C/c3ccc(Cl)c(Cl)c3)c(=O)n2[C@H]1c1ccc(OC)cc1 6237778 FVEMPGKBFLYTJI-OBXYEHHASA-N 489.380 3.724 0 50 JHAA CC1(C)C[C@]1(CNC1CCN(c2ccc(C(=O)NCCN3CCOCC3)cc2)CC1)c1ccccc1 11788525 YKNGLKZVZJAFCC-PMERELPUSA-N 490.692 3.675 0 50 JHAA C[C@@H](NC(=O)c1cccnc1)c1nnc2n1CCN(Cc1cccc(OCc3ccccc3)c1)CC2 12201491 CEVYFWSDPVYEGY-OAQYLSRUSA-N 482.588 3.801 0 50 JHAA CCc1c(C(=O)N2CCN(c3cccc(OC)c3)CC2)c(=O)cc(C)n1Cc1cccs1 12726837 JZEYLLRIRAYHOV-UHFFFAOYSA-N 451.592 3.800 0 50 JHAA Cn1cc(CN2C[C@H](OCc3ccncc3)CN(C(=O)c3ccc(-c4ccccc4)cc3)CC2=O)cn1 14741229 AEWHPMWAHIPPFN-MHZLTWQESA-N 495.583 3.552 0 50 JHAA Cc1nc2sccn2c1CN1CC(=O)N(C2CCCCC2)C[C@@H](OCc2ccccn2)C1 14747602 JXYACLBYVKZWPL-NRFANRHFSA-N 453.612 3.662 0 50 JHAA Cc1oc(-c2ccccc2NC(=O)[C@@H]2CCCO2)nc1CNC(=O)CCc1ccc2c(c1)OCO2 14971541 ZJWDZDJEMBXLPC-QFIPXVFZSA-N 477.517 3.745 0 50 JHAA CCCN1CCC(N[C@H]2C[C@@H](C(=O)NCCc3ccccc3F)N(Cc3ccccc3)C2)CC1 19741938 YOKOASOKUNBWTO-BDYUSTAISA-N 466.645 3.592 0 50 JHAA O=C(CCN1Cc2ccccc2O[C@H](c2ccccc2)C1)NC[C@H](c1ccncc1)N1CCOCC1 20109510 RXGBOIYEKGIREU-IAPPQJPRSA-N 486.616 3.597 0 50 JHAA COCc1ccc(C(=O)NCc2nnc3n2CCN(Cc2cccc(-c4ccccc4C)c2)CC3)o1 20598449 JTCHGQTVGVOMPM-UHFFFAOYSA-N 485.588 3.981 0 50 JHAA Cc1ccccc1-c1cnc(-c2ccncc2)nc1[C@H]1CCCN(C(=O)[C@@H](C)N2CCOCC2)C1 20998922 BBVAQJSOXHTUNU-GGAORHGYSA-N 471.605 3.941 0 50 JHAA CCN(CC)C(=O)COc1ccc(-c2cccs2)cc1CN1CCN(c2ncccn2)CC1 23130063 IDUQBBRZRRUDGB-UHFFFAOYSA-N 465.623 3.775 0 50 JHAA CCCSc1ccccc1N1CCN(CCCCn2c(=O)c3cccc(OC)c3n(C)c2=O)CC1 96027688 HIBTUNQIJJVGTB-UHFFFAOYSA-N 496.677 3.813 0 50 JHAA COc1ccc(S(=O)(=O)N(CC(=O)N[C@H]2C[C@H]3CC[C@H]2C3)c2cc(C)cc(C)c2)cc1OC 101239016 CGNHZYZQHFVSNY-IPJJNNNSSA-N 472.607 3.821 0 50 JHAA COc1ccc([C@@H](O)c2cc(-c3ncnc4cc(N5CCOCC5)ccc34)c(F)cc2Cl)nn1 220251728 MOWXJLUYGFNTAL-DEOSSOPVSA-N 481.915 3.806 0 50 JHAA in-vitro C[C@H](NC(=O)[C@H]1CC[C@H](CNS(=O)(=O)c2ccccc2)CC1)C(=O)Nc1ccc(Cl)cc1 245256783 SUXJUZOBUYDLDM-BZSNNMDCSA-N 478.014 3.568 0 50 JHAA COC(=O)c1cn(C[C@@H](c2ccc(N(C)C)cc2)c2c[nH]c3ccccc23)cc2c(=O)[nH]nc1-2 263587900 MOXOHSAYDSEVDK-FQEVSTJZSA-N 455.518 3.842 0 50 JHAA COCCCn1c(C)cc(O)c([C@H](CC(=O)OC)c2ccc(-c3ccc(C(=O)OC)cc3)o2)c1=O 824396631 YHYRLAAMPWTGRU-LJQANCHMSA-N 483.517 3.640 0 50 JHAA biogenic O=C(Nc1ccc(-n2cnc3ccccc32)nc1)N1CCN(Cc2nc(-c3cccs3)no2)CC1 1875352027 QSRPMMQOCGCNMK-UHFFFAOYSA-N 486.561 3.882 0 50 JHAA Cc1cccc(NS(=O)(=O)c2ccc(C)c(C(=O)N[C@H]3CCc4cc(-c5nn[nH]n5)ccc43)c2)c1 2325852336 AGERQNSVJLATFA-QHCPKHFHSA-N 488.573 3.702 0 50 JHAA COC(=O)Nc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3ccc(C)c(Cl)c3)C2)cc1 953312 RNMFAEDRJNKDKP-HNNXBMFYSA-N 465.959 3.866 0 50 JHAA COc1ccc(OC)c(S(=O)(=O)N(C)CC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)c1 2877274 BXDYVSQODSSDAU-UHFFFAOYSA-N 466.865 3.635 0 50 JHAA COc1ccc(C)cc1N(CC(=O)Nc1ccccc1C(=O)O)S(=O)(=O)c1ccccc1 6122088 OTRYJAMKMSKMTD-UHFFFAOYSA-N 454.504 3.536 0 50 JHAA CCCC[S@](=O)C[C@H](COCc1ccccc1)OC(=O)CSc1nc(C)cc(C)n1 6552560 FFULOTQQURQAID-WENCNXQZSA-N 450.626 3.863 0 50 JHAA Cc1nn(CC(=O)Nc2c(F)cc(F)cc2Br)c(C)c1I 12372165 LBEAKGQRTOBSMQ-UHFFFAOYSA-N 470.055 3.784 0 50 JHAA CC(C)CNC(=O)[C@@H]1C[C@H](COc2cccc(C(F)(F)F)c2)CN(Cc2nccn2C)C1 14740567 KQGYICFYENCMSP-ZWKOTPCHSA-N 452.521 3.728 0 50 JHAA O=C1N(CCCc2cccnc2)C(=O)C2(CCN(Cc3cccnc3)CC2)N1Cc1ccccc1 14744305 MNCMNMZULLGFNV-UHFFFAOYSA-N 469.589 3.908 0 50 JHAA CCCCN(C)C(=O)[C@@H]1CCCN(c2cccc3c2C(=O)N(c2ccc(OC)c(OC)c2)C3=O)C1 14969869 GAGLFCLOROLUHE-GOSISDBHSA-N 479.577 3.979 0 50 JHAA CCC[C@@]1(C2CCN(C(=O)CC3=CCCCC3)CC2)NC(=O)N(CC[C@@H]2CCCN2C)C1=O 14987884 YTFCDJFZKCAWPL-NVQXNPDNSA-N 458.647 3.691 0 50 JHAA COc1cccc(C[C@H](C2CCN(C(=O)Cc3c(C)noc3C)CC2)N(C)C(=O)c2cccnc2)c1 14998868 MCDINRDWUGSHFB-AREMUKBSSA-N 490.604 3.860 0 50 JHAA CCCc1c(O)nc(S[C@H]2CC(=O)N(c3ccc(Oc4ccccc4)cc3)C2=O)[nH]c1=O 18057347 AYUNINKHYOCMGX-SFHVURJKSA-N 451.504 3.645 0 50 JHAA Cc1cc(C)cc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@@H]5CC=C[C@@H](C)[C@H]5C4=O)cc3)CC2=O)c1 239347094 MCFFBWZHIIAVDV-AMZPDFMZSA-N 472.541 3.964 0 50 JHAA Cc1cc(Cl)cc2c1NC(=O)[C@@]21[C@@H]2C(=O)N(c3cccc(Cl)c3)C(=O)[C@H]2[C@@H]2CCCN21 245247202 ROCOQYPETNYMGR-ORQYLMBXSA-N 456.329 3.733 0 50 JHAA O=C(Nc1ccc(Cl)cc1)[C@@H]1[C@@H]2C(=O)N(c3ccc(Cl)cc3Cl)C(=O)[C@H]2[C@@H]2C=CC=NN21 253488000 VJHOKVMYCNDOMR-OKYOBFRVSA-N 489.746 4.000 0 50 JHAA Cc1c(-c2ccccc2)oc2c(C(=O)NC[C@@H](O)COc3ccc4c(c3)CCC(=O)N4)cccc2c1=O 920467045 MCKKVKDHQDIUHA-HXUWFJFHSA-N 498.535 3.823 0 50 JHAA O=C1CCN(C(=O)C2=CCCC2)CCN(c2nc3cc(C(F)(F)F)ccc3s2)CCN1 952880452 OHKVPZIPMHLRAT-UHFFFAOYSA-N 452.502 3.580 0 50 JHAA CC(C)(C)OC(=O)N1CCN(c2ncc(NC(=O)N[C@H](Cc3ccccc3)C3CC3)cn2)CC1 1875327528 YFMTXKVEIDFXCG-OAQYLSRUSA-N 466.586 3.677 0 50 JHAA COc1ccc([C@H]2C(C(N)=O)=C(C)N=C3N=C(SCc4ccccc4Cl)NN32)c(OC)c1 646445 DCGUFNRJEYBORL-IBGZPJMESA-N 471.970 3.637 0 50 JHAA COC(=O)c1ccc(N2C(=O)[C@@H]3C4c5ccccc5C(C(C)=O)(c5ccccc54)[C@@H]3C2=O)cc1 708033 ACAWDZHRQUIIGB-WUIRLBBUSA-N 451.478 3.613 0 50 JHAA CCn1c(CNC(=O)c2cccc(C)c2)nnc1SCC(=O)Nc1cc(C)ccc1OC 1129820 BGJHVERBXBBVOV-UHFFFAOYSA-N 453.568 3.584 0 50 JHAA COc1cccc(N2C(=O)[C@@H](CC(=O)Nc3ccc(F)cc3)N(Cc3ccc4c(c3)OCO4)C2=O)c1 1440768 YFCQIDXQTLXFMR-OAQYLSRUSA-N 491.475 3.929 0 50 JHAA CCCCOc1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3cc(OC)ncn3)cc2)cc1 1772158 UGFOZKLWEOZXJH-UHFFFAOYSA-N 456.524 3.717 0 50 JHAA Cc1ccc(NC(=O)CS[C@@H]2CC(=O)N(c3ccc(I)cc3)C2=O)cc1 2861740 DWZUEEQCKSROGV-MRXNPFEDSA-N 480.327 3.603 0 50 JHAA COc1ccc(N(CC(=O)NCCSCc2ccc(Cl)c(Cl)c2)S(C)(=O)=O)cc1 2989761 IMLHDVOGDCCDIY-UHFFFAOYSA-N 477.435 3.818 0 50 JHAA CN(C)CCN1C(=O)N[C@](CCc2ccccc2)(C2CCN(C(=O)c3cccc(Cl)c3)CC2)C1=O 12211269 BIOUZJULZANYAE-HHHXNRCGSA-N 497.039 3.677 0 50 JHAA CC(C)CN1C(=O)N(CCCc2cccnc2)C(=O)C12CCN(C1Cc3ccccc3C1)CC2 14536213 ZXOUSNJDKJAGRL-UHFFFAOYSA-N 460.622 3.936 0 50 JHAA CC(C)CN1C(=O)N(C2Cc3ccccc3C2)C(=O)C12CCN(Cc1ccc3c(c1)OCO3)CC2 14754261 DKNNBKBTGBTAQJ-UHFFFAOYSA-N 475.589 3.838 0 50 JHAA CC(C)CCC(=O)N1CCC([C@@]2(c3ccccn3)NC(=O)N(CCc3cccs3)C2=O)CC1 15003627 PZPRKLJOOOTUSA-VWLOTQADSA-N 468.623 3.808 0 50 JHAA COc1ccc(/C=C/C(=O)N2Cc3cc(OC)c(OC)cc3C3(CCOCC3)C2)cc1OC 16667672 UAKVXQDDLXGKEB-SOFGYWHQSA-N 453.535 3.825 0 50 JHAA CCn1cc(NC(=O)c2cc(-c3cccnc3)nc3c(Cl)cccc23)c(C(=O)NCCOC)n1 18198402 YMLKSOXCGOMGNN-UHFFFAOYSA-N 478.940 3.795 0 50 JHAA COC(=O)[C@@H]1CCCCN1Cc1ccc2c(c1)CN(Cc1cnn(-c3ccccc3)c1)CCO2 55054130 LBQSEWDQAZIYAA-VWLOTQADSA-N 460.578 3.794 0 50 JHAA Cn1ncc2c(=O)n(CC(=O)N3N=C4/C(=C\c5ccccc5)CCC[C@H]4[C@H]3c3ccccc3)cnc21 215582695 SYAMGKQRSCEXQB-DLPGVRLKSA-N 478.556 3.953 0 50 JHAA O=C(Nc1ccc(-c2csc(N3CCOCC3)n2)cc1)Nc1cnn(C[C@@H]2CCCO2)c1 919773056 SXLPTXXEMOHELF-IBGZPJMESA-N 454.556 3.666 0 50 JHAA CCc1c(C)sc2nc(SC[C@@H](O)C[C@]3(O)CCOC3)n(-c3cccc(C)c3)c(=O)c12 2325853697 ZMFZSZLXUWKFGC-GAJHUEQPSA-N 460.621 3.621 0 50 JHAA Cn1c(COc2ccccc2)nnc1SCC(=O)Nc1ccc(N2CCOCC2)c(Cl)c1 645867 HQVSUMADKSIWCA-UHFFFAOYSA-N 473.986 3.615 0 50 JHAA COc1ccc(-n2c(SCC(=O)N3CCCCC3)nc(O)c(Cc3ccccc3)c2=O)cc1 717137 OWFXDKAGJLIJRD-UHFFFAOYSA-N 465.575 3.642 0 50 JHAA Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccco2)c2ccc(Br)cc2)cc1 879048 WJJWPRVSSDLGTD-UHFFFAOYSA-N 463.353 3.862 0 50 JHAA Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)[C@H](C)Oc3cccc(C)c3C)cc2)n1 1128465 GEWNGQHCHFCZFX-SFHVURJKSA-N 454.552 3.917 0 50 JHAA COc1ccccc1NC(=O)C(C(=O)Nc1ccccc1OC)C(=O)Nc1ccccc1OC 1156277 FRMQPXVMEJTVJU-UHFFFAOYSA-N 463.490 3.545 0 50 JHAA COC(=O)c1ccc(NC(=O)CCc2ccc(S(=O)(=O)NCc3ccccc3)cc2)cc1 2852337 IAAPHFSOBCOLLG-UHFFFAOYSA-N 452.532 3.523 0 50 JHAA O=C(CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2)Nc1ccc(F)c(F)c1 2855901 ZISSWYPLMNQMON-UHFFFAOYSA-N 478.448 3.709 0 50 JHAA COc1cccc(OC[C@@H](O)CNC2CCN(c3ccc(NC(=O)C4CCCC4)cc3)CC2)c1 14884117 CCRDXHQCLHIVTG-DEOSSOPVSA-N 467.610 3.822 0 50 JHAA Cc1nonc1CN(C)C(=O)[C@@H]1CC12CCN(C(=O)C(c1ccccc1)c1ccccc1)CC2 15003517 ZVXLZRMSZADJCS-QFIPXVFZSA-N 458.562 3.797 0 50 JHAA COC(=O)c1c(OCCCc2cccnc2)cc(=O)n2c1CCN(Cc1cc3ccccc3[nH]1)CC2 20454264 YJLVKADSUWHEFT-UHFFFAOYSA-N 486.572 3.581 0 50 JHAA O=C1[C@@H]2[C@@H]3CCCN3[C@]3(C(=O)Nc4ccc(F)cc43)[C@H]2C(=O)N1c1ccc(Cl)cc1Cl 229894004 KZUDYHWLXJBKJQ-FBAVSBLXSA-N 460.292 3.564 0 50 JHAA O=C(COC(=O)c1ccc(N2C(=O)[C@H]3[C@H]4C=C[C@H]([C@H]3C2=O)[C@@H]2C[C@@H]42)cc1)c1ccc(Cl)cc1 239173912 OXCMENIPECJHDG-AEZRXPCCSA-N 461.901 3.937 0 50 JHAA Cc1ccc(C)c(C(=O)COC(=O)c2cccc(N3C(=O)[C@H]4[C@H]5C=C[C@@H]([C@H]6C[C@H]65)[C@H]4C3=O)c2)c1 239174565 QFZLMPBGQWLBQJ-QEBGYIRVSA-N 455.510 3.901 0 50 JHAA O=S(=O)(c1ccccc1C(F)(F)F)N1CCN(c2ccccc2OC[C@H]2C[N@@]2CC2CC2)CC1 1875385185 NXYKHTQVKROTSM-SONOPUAISA-N 495.567 3.689 0 50 JHAA CCOC(=O)N1CCN(C(=O)c2cnn3c(C(F)(F)F)cc(-c4ccc(CC)s4)nc23)CC1 2791848 SJTPEYCJGMYZHD-UHFFFAOYSA-N 481.500 3.953 0 50 JHAA Cc1ccc(N([C@H](C)C(=O)N2CCN(c3cc(Cl)ccc3C)CC2)S(C)(=O)=O)cc1C 2885270 PQSMSDQZFLEXKH-LJQANCHMSA-N 464.031 3.769 0 50 JHAA COC(=O)c1c(C(=O)OC)c2ccc3cc(OC)ccc3n2c1C(=O)c1ccc(OC)c(OC)c1 4542992 SEFRYFHKFACHMQ-UHFFFAOYSA-N 477.469 3.923 0 50 JHAA COC(=O)c1c(NC(=O)c2ccccc2)c2cc(N[C@H](C)C(C)(C)O)cnc2n1C[C@H]1CCCO1 14541564 XQTVAFWYAFGDCJ-VQIMIIECSA-N 480.565 3.826 0 50 JHAA COCCCN1C(=O)N(Cc2ccc(OC)cc2)C(=O)C12CCN(Cc1cccc(OC)c1)CC2 14747236 QKUFQCZXWABKJH-UHFFFAOYSA-N 481.593 3.539 0 50 JHAA CCCC1=C(C(=O)OCC)[C@H](c2ccccc2OCC(=O)NCCc2ccccc2)NC(=S)N1 16474679 SAQBEGUJDOLZAY-DEOSSOPVSA-N 481.618 3.560 0 50 JHAA COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OCc1ccccc1 19892035 DKLQIJKHIGPFSU-UIOOFZCWSA-N 499.567 3.906 0 50 JHAA COc1ccc(Cn2cnc3sc4c(c3c2=O)CC[C@@H](N2CCN(C3CCCC3)CC2)C4)cc1 20999031 JFJQBIYHXHIEDC-OAQYLSRUSA-N 478.662 3.932 0 50 JHAA CC[C@H](C)[C@@H](NC(=O)COc1ccc2c(=O)c(Oc3ccccc3)c(C)oc2c1)C(=O)OC 22204245 INHLEPFAIVAOTD-OYHNWAKOSA-N 453.491 3.976 0 50 JHAA CC[C@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OC 25693320 OHZAXUMDYYYQQE-RTFZILSDSA-N 465.550 3.709 0 50 JHAA O=C(Nc1cccc(F)c1)C1CCN(C(=O)c2ncn3c2CO[C@@H](c2ccc(F)cc2)C3)CC1 169758833 ITKDUPXCJWVBNT-JOCHJYFZSA-N 466.488 3.924 0 50 JHAA CC(=O)N1N=C(c2ccccc2NS(C)(=O)=O)C[C@@H]1c1cc2cc3c(cc2nc1Cl)OCO3 225782211 STBDMXGUMJNKPN-LJQANCHMSA-N 486.937 3.686 0 50 JHAA C[C@H]1CCC[C@@H](C)[C@]12NC(=O)N(CN1CCC[C@@H](c3nc(-c4cccc(F)c4)no3)C1)C2=O 239782433 CONKREZJMMBCDV-JYPPEDEUSA-N 455.534 3.759 0 50 JHAA CC1CCC(NC(=O)C2CCN(C(=O)c3nnn4c3CO[C@H](c3ccc(Cl)cc3)C4)CC2)CC1 263615514 CTNOWZVVJIEXMQ-STKUJCBHSA-N 486.016 3.750 0 50 JHAA COc1ccc(CC(=O)N2CCC[C@@H]2c2nc(-c3ccc(OC)c(OC)c3)no2)cc1OC 263615692 DRPASYLWEYKZFG-QGZVFWFLSA-N 453.495 3.677 0 50 JHAA O=C(c1c(F)cccc1F)N1CCC2(CC1)C[C@H]2C(=O)N1CCN(Cc2ccccc2)CC1 299762279 SXWUHSWSBBFHFQ-FQEVSTJZSA-N 453.533 3.552 0 50 JHAA C[C@@H]1OCC[C@]1(O)CNC(=O)[C@H](Oc1ccc(Br)cc1Br)c1ccccc1 2325861712 YRJYPETXALIMIA-VIZZQPHQSA-N 499.199 3.988 0 50 JHAA Cc1ccc([C@@H](CCc2ccccc2)NS(=O)(=O)c2cnc3nc(O)nc(O)c3c2)cc1F 2325875782 BURYPOHKAFLEMD-HXUWFJFHSA-N 468.510 3.536 0 50 JHAA COc1ccc(OC)c(NC(=O)CN(c2cc(C)ccc2OC)S(=O)(=O)c2ccccc2)c1 821081 JVWQWWRYTCAFRR-UHFFFAOYSA-N 470.547 3.855 0 50 JHAA COC(=O)C1=C(C)N=c2s/c(=C\c3ccc(Cl)cc3)c(=O)n2[C@H]1c1ccccc1Cl 1775961 ZMJFRQFDKXLYLS-XGHXRCDJSA-N 459.354 3.715 0 50 JHAA COc1cccc(CCNC(=O)c2cnn(-c3nccc(-c4ccc5c(c4)OCO5)n3)c2C2CC2)c1 12449988 ZAJWBWBGEQDUQD-UHFFFAOYSA-N 483.528 3.917 0 50 JHAA COCCCN1C(=O)N(Cc2ccc(OC)cc2)C(=O)C12CCN([C@H]1CCc3ccccc3C1)CC2 14752438 XFVMGKJMNJMJGB-VWLOTQADSA-N 491.632 3.888 0 50 JHAA COCc1ccc(C(=O)NCc2c(C)ncc3c2CCN(Cc2cc4c(cc2Cl)OCO4)C3)o1 14990313 HJKCMUFZPSPSNA-UHFFFAOYSA-N 483.952 4.000 0 50 JHAA O=C(CCNC(=O)/C(=C\c1ccc(Cl)cc1)NC(=O)c1ccco1)OCc1ccccc1 15746015 SBVSMSKEPREHFG-HMMYKYKNSA-N 452.894 3.954 0 50 JHAA COc1ccc(CNC(=O)[C@H]2CCCN(S(=O)(=O)c3cc(Cl)ccc3Cl)C2)cc1 16488304 ATROWGGHURURBW-HNNXBMFYSA-N 457.379 3.719 0 50 JHAA COc1ccc([C@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C/c4ccc(Cl)cc4)c(=O)n32)cc1 16699869 IGHZJAYAVIIPKA-IMEWXKHHSA-N 482.989 3.849 0 50 JHAA CC1=C(C(=O)OC(C)C)[C@@H](c2cccs2)n2c(s/c(=C/c3ccc(Cl)cc3)c2=O)=N1 16699974 LRTJQAMLGULLMZ-GTENMVSRSA-N 458.992 3.902 0 50 JHAA CN1CCN(C(=O)c2cnn3c2N[C@@H](c2ccc(Br)cc2)C[C@H]3C(F)(F)F)CC1 19791106 XFPWTBCXQMBDKL-CVEARBPZSA-N 472.309 3.694 0 50 JHAA COc1ccccc1C1=NO[C@H](C(=O)Nc2cnn(COc3ccc(Br)cc3)c2)C1 20601980 GIGACEKPJNRLTC-FQEVSTJZSA-N 471.311 3.822 0 50 JHAA COCCNC(=O)[C@@H]1C[C@H](NCc2c(OC)ccc3ccccc23)CN1Cc1ccccc1Cl 32519422 UXLLTMMBYCSQCJ-OFVILXPXSA-N 482.024 3.997 0 50 JHAA COc1ccc(-c2cc(C(=O)NC[C@@H](c3ccc(Cl)cc3)N3CCOCC3)no2)cc1OC 1775975375 IBFNXCGLSXRFHJ-FQEVSTJZSA-N 471.941 3.816 0 50 JHAA Cc1cc(C)n2ncc(-c3nc(-c4cccc(N(C)C)n4)nn3-c3ccc4nc(C)[nH]c4c3)c2n1 1875349044 KZFQEBNMTOVRFN-UHFFFAOYSA-N 464.537 3.907 0 50 JHAA Cc1cc(-c2cn(-c3ccsc3C(=O)O)nn2)cnc1C(=O)N[C@H](C)c1ncc(F)cc1F 1875355356 HQYADEHSITVVCV-LLVKDONJSA-N 470.461 3.562 0 50 JHAA CCOc1ccc(N(CC(=O)Nc2cc(OC)ccc2OC)S(=O)(=O)c2ccccc2)cc1 824157 ZJSSGXPRAIYZEW-UHFFFAOYSA-N 470.547 3.937 0 50 JHAA CCOc1ccc(NC(=O)CN(c2ccc(OC)c(OC)c2)S(=O)(=O)c2ccccc2)cc1 824346 YJOYFELULNPZQU-UHFFFAOYSA-N 470.547 3.937 0 50 JHAA O=C(NCCc1ccc(Cl)cc1)[C@@H]1CCCN(c2ncnc3c2nc2n3CCCCC2)C1 9153028 XPKHBAJUIHAXPN-GOSISDBHSA-N 452.990 3.781 0 50 JHAA Cc1ccccc1C[C@H](C1CCN(C(=O)[C@H]2CC(=O)c3ccccc32)CC1)N(C)C(=O)Cn1cccn1 11782948 QNKZGKDWXMZQTJ-RRPNLBNLSA-N 498.627 3.870 0 50 JHAA CC[C@@]1(C2CCN(CCCc3ccccc3)CC2)NC(=O)N(C[C@H]2COc3ccccc3O2)C1=O 11870300 SHDQJZCDVRMUPP-FIPFOOKPSA-N 477.605 3.872 0 50 JHAA O=C1CC[C@@H](CCNCc2cc3c(cc2Cl)OCO3)N1Cc1ccc(-n2cccn2)cc1 12034729 AGDNTFZROVSDAO-IBGZPJMESA-N 452.942 3.925 0 50 JHAA COC(=O)C1=C(C)N=c2s/c(=C/C=C/c3ccccc3)c(=O)n2[C@H]1c1ccccc1Cl 13370558 IAIVHMVCRMFHIS-PSULSUMCSA-N 450.947 3.727 0 50 JHAA CN(Cc1cccs1)C(=O)C[C@]1(c2cccc(C(F)(F)F)c2)CC(=O)N(C2CC2)C1=O 14885044 MRKIOZLJWAEZRG-OAQYLSRUSA-N 450.482 3.975 0 50 JHAA COC(=O)c1cc(CNC(=O)c2cc(C(C)C)n[nH]2)cc(NS(=O)(=O)c2ccccc2Cl)c1 14984479 ZSLVPYGACPKTSC-UHFFFAOYSA-N 490.969 3.704 0 50 JHAA COc1cccc(-n2c(CNC(=O)c3c(-c4ccccc4)noc3C)nnc2SCCN(C)C)c1 15072001 PSRVGXFJJHJHTL-UHFFFAOYSA-N 492.605 3.823 0 50 JHAA COC(=O)c1ccc(N2C(=O)C[C@H](N3CCN(C(c4ccccc4)c4ccccc4)CC3)C2=O)cc1 22801670 RHPFEPMZBXYIJV-VWLOTQADSA-N 483.568 3.512 0 50 JHAA CC(C)(C)OC(=O)N1CCN(S(=O)(=O)c2cc(Br)ccc2OC(F)(F)F)CC1 230542111 HMCREZVIHDZJJK-UHFFFAOYSA-N 489.310 3.589 0 50 JHAA CN(C)[C@H](CNC(=O)c1cccc(S(=O)(=O)N2C[C@@]3(C)C[C@H]2CC(C)(C)C3)c1)c1ccco1 239403030 RKUHZYSPTPWIKJ-ZJCBTPCYSA-N 473.639 3.902 0 50 JHAA C[C@H](NC(=O)CN(Cc1nc(O)c2ccccc2n1)C[C@H]1CCCO1)c1ccccc1Cl 241846626 SMIJKTFRDHWPRL-DLBZAZTESA-N 454.958 3.847 0 50 JHAA COC(=O)C[C@@H](c1ccc(C(=O)O)cc1)c1c(O)cc(C)n(CCc2c[nH]c3ccccc23)c1=O 253405270 IESUSGBESYALDT-NRFANRHFSA-N 474.513 3.980 0 50 JHAA biogenic CC(C)(C)[C@@H](Cc1ccccc1C(F)(F)F)NC(=O)Cc1ccc(S(=O)(=O)CCO)cc1 1875309185 WOJAWFRQPQDEDA-HXUWFJFHSA-N 471.541 3.788 0 50 JHAA C=CC(=O)N1CCC[C@@H](C(=O)N2CCc3cc(Br)c(Br)cc3C2)C1 2325889237 GYILVUAEOBOOBI-CYBMUJFWSA-N 456.178 3.521 0 50 JHAA Cn1c(CCNC(=O)c2cccs2)nnc1SCC(=O)Nc1nc(-c2ccccc2)cs1 2862017 YUZOJVCCJTVUNI-UHFFFAOYSA-N 484.632 3.703 0 50 JHAA Cc1oc(C)c(C(=O)Nc2ccc(CC(=O)O)cc2)c1C(=O)Nc1ccc(CC(=O)O)cc1 3889326 LGMLBDMORBHMHE-UHFFFAOYSA-N 450.447 3.655 0 50 JHAA COc1ccc(-n2c(Cc3cccn3C)nnc2SCC(=O)Nc2ccccc2OC)cc1 6577266 RUOWEGKVOOGIHR-UHFFFAOYSA-N 463.563 3.945 0 50 JHAA O=C(NCCc1ccccc1)c1ccccc1NC(=O)C1CCN(S(=O)(=O)c2ccccc2)CC1 9493141 FLYTUISTEQYEFO-UHFFFAOYSA-N 491.613 3.699 0 50 JHAA COc1ccc(F)c(C[C@@]2(CCC(=O)N3CCOc4ccc(Cl)cc4C3)CCC(=O)N2)c1 11839150 TYYZGVKEHGUPSB-DEOSSOPVSA-N 460.933 3.880 0 50 JHAA COCCn1cc(C(=O)NC2CCCCCCC2)c(=O)c(C(=O)N(C)[C@H](C)c2nc(C)cs2)c1 11967861 HFORNWSSTUWVBV-GOSISDBHSA-N 488.654 3.936 0 50 JHAA COc1ccccc1/C=C/CN1CCc2nnc([C@H](C)NC(=O)c3cc(F)ccc3F)n2CC1 11997576 IYSFOFNUKKUJJH-UABRLCRWSA-N 467.520 3.627 0 50 JHAA Cc1cnc(SC[C@H]2CCCO2)nc1[C@@H]1CCCN(C(=O)c2ccc3c(c2)OCCO3)C1 12028680 ODZMOLXWLUVSSW-RTBURBONSA-N 455.580 3.847 0 50 JHAA Cc1ccccc1[C@@]1(CC(=O)N2CCC[C@@H]2c2nccs2)CC(=O)N(Cc2ccncc2)C1=O 12247432 HGYUAIYHRSBHGQ-QFQXNSOFSA-N 474.586 3.797 0 50 JHAA Cc1noc(C)c1CC(=O)N1CCc2c(cc(Cc3ccccc3F)c(=O)n2Cc2cccnc2)C1 14749761 LBYXBYDOAFXHOQ-UHFFFAOYSA-N 486.547 3.754 0 50 JHAA COc1cccc(C[C@@H](C2CCN(C(=O)c3sc(C)nc3C)CC2)N(C)C(=O)c2ccn(C)n2)c1 15067044 XWHKQTIJLAJXBY-QHCPKHFHSA-N 495.649 3.738 0 50 JHAA CCn1c(SCC(=O)Nc2ccc(Br)cc2)nc2sc3c(c2c1=O)CCN(C)C3 20329547 HCIUYGQWQIFWSE-UHFFFAOYSA-N 493.452 3.959 0 50 JHAA COc1ccc(NC(=O)CSc2nc3c(=O)[nH]cnc3n2-c2ccc(C)cc2)cc1Cl 20394338 NIBXMOJIKHHMRH-UHFFFAOYSA-N 455.927 3.810 0 50 JHAA COc1ccc(O[C@@H]2O[C@@H]3CO[C@@H](c4ccccc4)O[C@H]3[C@H](OCc3ccccc3)[C@H]2O)cc1 38992762 JQCLKKJUWALUTI-ZRRJEQDASA-N 464.514 3.859 0 50 JHAA in-vitro COc1ccc([C@@H]2C[C@H](c3ccccc3)n3nc(N4C(=O)[C@@H]5CC=CC[C@H]5C4=O)nc3N2)cc1 245257186 WQZLLYQIRHNZTI-YUMYIRISSA-N 455.518 3.889 0 50 JHAA CC[C@]1(c2ccccc2)NC(=O)N(NC(=O)CN2CCc3sccc3[C@H]2c2ccccc2)C1=O 252444069 ZSIJDKSYAXACTN-ZEQKJWHPSA-N 474.586 3.584 0 50 JHAA COc1ccc([C@H](CC(=O)NCCc2ccccc2)c2c(O)cc(C)oc2=O)c(OC)c1OC 263586773 XTKXALRKOBDPFB-IBGZPJMESA-N 467.518 3.561 0 50 JHAA biogenic COC(=O)c1cncc(C(=O)N2CCCOc3cccc(c3)CC[C@H]3CCCCN3CC2)c1 1857702700 HQRWBWQFVZOCHG-HSZRJFAPSA-N 451.567 3.580 0 50 JHAA COc1ccc(CN2CC[C@H](NC(=O)c3ncoc3-c3cccc(C(F)(F)F)c3)C2=O)c(OC)c1 1875279550 WEVVEWGIKZKDPG-SFHVURJKSA-N 489.450 3.909 0 50 JHAA O=c1c2cn(-c3cccnc3)nc2ncn1-c1cc([S@](=O)CC(F)(F)F)c(Cl)cc1Cl 2325811434 ZNHQDXBDPHANCM-WJOKGBTCSA-N 488.278 3.943 0 50 JHAA Cc1ccc(S(=O)(=O)N(CC(=O)NC[C@H]2CCCO2)c2ccc(Cl)c(Cl)c2)cc1 1050602 JKDOALMAFRZAEP-MRXNPFEDSA-N 457.379 3.792 0 50 JHAA O=C(CCN1C(=O)c2ccccc2C1=O)Nc1sc2c(c1C(=O)NCc1ccco1)CCCC2 1100551 RSHBOLUABUWMDR-UHFFFAOYSA-N 477.542 3.775 0 50 JHAA aggregator Cc1ccc(S(=O)(=O)N2CCCN(S(=O)(=O)c3ccc(C)c(C)c3C)CC2)c(C)c1C 1156904 XMOKXTPGBUWNBO-UHFFFAOYSA-N 464.653 3.622 0 50 JHAA COc1ccc(OC[C@@H](O)CN2CCC(CN3C(=O)c4cccc5cccc(c45)C3=O)CC2)cc1 8687388 JKMSYEBQUVJADV-NRFANRHFSA-N 474.557 3.596 0 50 JHAA CC(C)CC[C@@]1(C2CCN(C(=O)Cc3ccccc3)CC2)NC(=O)N(Cc2ccccn2)C1=O 12183095 VUTSAOOGADSIDP-MHZLTWQESA-N 462.594 3.790 0 50 JHAA O=C(COc1ccc(N2CCN(c3ccccn3)CC2)nn1)NCC[C@@H](c1ccccc1)c1ccco1 12204609 SIQWXTXWGCIAQI-QHCPKHFHSA-N 498.587 3.508 0 50 JHAA COc1ccc(Nc2nc(N3CCN(C(=O)c4ccco4)CC3)nc3ccccc23)c(OC)c1 12420054 XLZNSUOGLRPMFD-UHFFFAOYSA-N 459.506 3.946 0 50 JHAA O=C(C[C@@]1(c2ccccc2F)CC(=O)N(C2CCCC2)C1=O)N1CCN(c2ccccc2)CC1 14999290 JWTYUMMERNITIF-MHZLTWQESA-N 463.553 3.504 0 50 JHAA CCc1c(C(=O)NC[C@@H]2CCCN3CCCC[C@H]23)c(=O)cc(C)n1Cc1ccc(OC)cc1 20513739 JTINRSQVUFQCFL-XUZZJYLKSA-N 451.611 3.770 0 50 JHAA CC(C)c1noc(-c2cn(C3CCN(C(=O)c4ccc(OC(F)(F)F)cc4)CC3)nn2)n1 169777509 NXLJKZUZBJPIPO-UHFFFAOYSA-N 450.421 3.827 0 50 JHAA COc1ccc(F)c(C[C@]2(CCC(=O)N3CCN([C@H]4CCc5ccccc5C4)CC3)CCC(=O)N2)c1 299763880 GHVGKRFYIFABNA-PWUYWRBVSA-N 493.623 3.508 0 50 JHAA C[C@H](NC(=O)NCc1nc(-c2ccccc2)n[nH]1)c1nc(-c2ccc(Br)cc2)no1 1875352913 GAZOSHOQCVWKAL-LBPRGKRZSA-N 468.315 3.845 0 50 JHAA CC(C)(C)[C@H](C(=O)N1CCC[C@@H]1C(=O)Nc1nccs1)n1cc(-c2cnccc2Cl)nn1 1875354986 WJTILWBVTWXWAT-SJORKVTESA-N 473.990 3.667 0 50 JHAA C[C@@H]1OCC[C@@]1(O)CNC(=O)[C@H](Oc1ccc(Br)cc1Br)c1ccccc1 2325861710 YRJYPETXALIMIA-CYFNAFFESA-N 499.199 3.988 0 50 JHAA CCOC(=O)c1ccccc1NC(=O)CN(c1cccc(OC)c1)S(=O)(=O)c1ccccc1 660971 MWLJZKATWPQNRE-UHFFFAOYSA-N 468.531 3.706 0 50 JHAA Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cccnc2)c2cccc(Br)c2)cc1 1171187 ODPFXSUPOAFJRF-UHFFFAOYSA-N 460.353 3.987 0 50 JHAA O=C(Nc1ncn(Cc2cccc(F)c2)n1)c1cc(S(=O)(=O)N2CCCC2)c(Cl)cc1Cl 2792752 KDDMCGNDPIEXEL-UHFFFAOYSA-N 498.367 3.809 0 50 JHAA CCN(CC)CCCNC(=O)[C@@H]1c2cc(OC)c(OC)cc2C(=O)N(C)[C@@H]1c1cccs1 4760123 VJLGUUXDMMFQHN-FGZHOGPDSA-N 459.612 3.524 0 50 JHAA COCCCN1C(=O)C[C@@](CC(=O)NCc2cccc3ccccc23)(c2ccccc2C)C1=O 11838412 LITGMZLFHDNUNK-NDEPHWFRSA-N 458.558 3.888 0 50 JHAA C[C@H](CNC(=O)Cn1cnc2ccccc21)Oc1ccc(CN2CCN(c3ccccc3)CC2)cc1 11913077 BFEQNIWZDFWXHH-HSZRJFAPSA-N 483.616 3.942 0 50 JHAA COC(=O)c1ccc(-c2cc(Cl)cc3c2O[C@@H](CNC(=O)CCn2ccc(C)n2)C3)cc1 11965481 BXCBNCQXEYVXLG-HXUWFJFHSA-N 453.926 3.809 0 50 JHAA CCCc1cc(C(=O)N2CCC(n3nccc3NC(=O)[C@@H](OC)c3ccccc3)CC2)no1 12073887 LMLFRUYZAWINHT-QFIPXVFZSA-N 451.527 3.627 0 50 JHAA COC(=O)c1cc(CNC(=O)c2ocnc2C)cc(NS(=O)(=O)c2cccc(C(F)(F)F)c2)c1 12246641 BVNLVRFEPLIAJG-UHFFFAOYSA-N 497.451 3.519 0 50 JHAA COC(=O)c1c(NC(=O)c2ccc(OC)cc2)c2cc(N[C@H](C)CC(C)(C)O)cnc2n1C 14535336 QXXOIIQUFISEPO-CQSZACIVSA-N 454.527 3.582 0 50 JHAA CCn1c(C(=O)OC)c(NC(C)=O)c2cc(N[C@H](C)Cc3ccc(OC)c(OC)c3)cnc21 14537806 DLIWJLMVKHHFSM-CQSZACIVSA-N 454.527 3.862 0 50 JHAA COc1ccc(C[C@@]2(CCC(=O)N[C@H](c3ccccn3)C(F)(F)F)CCC(=O)N2)c(F)c1 14886387 VQSPQSHXZQTCNU-NHCUHLMSSA-N 453.436 3.621 0 50 JHAA O=C(c1cnn(-c2nccc(-c3ccc4c(c3)OCO4)n2)c1C1CC1)N(CCO)Cc1ccccc1 14992609 RIFFHGRECQNQRA-UHFFFAOYSA-N 483.528 3.570 0 50 JHAA COc1ccc(OC)c(/C=c2/sc3n(c2=O)[C@@H](c2cccs2)C(C(=O)OCC(C)C)=C(C)N=3)c1 16700389 GUJXOZSCNBZAIK-PZDOZLBDSA-N 498.626 3.513 0 50 JHAA Cc1cc(C)cc(N2C[C@H](C(=O)Oc3cccc(N4C(=O)[C@@H]5[C@H]6C=C[C@@H]([C@@H]7C[C@@H]67)[C@H]5C4=O)c3)CC2=O)c1 239174553 QFRZTGLMRZCAIU-OBOXTYGSSA-N 496.563 3.819 0 50 JHAA CC1(C)CC(=O)c2c(O)cc(OCC(=O)N3CCCC4=C[C@H]5C[C@@H](CN6CCCC[C@H]56)[C@@H]43)cc2O1 253404971 IBBOWHCQFLNGOV-LAKDJGHHSA-N 480.605 3.936 0 50 JHAA COc1ccc(NC(=O)NC[C@H](O)COc2cccc3ccccc23)cc1N1CCCCC1=O 1875257705 ZQJICVJAJWSWOO-FQEVSTJZSA-N 463.534 3.927 0 50 JHAA CN(C)CC1CCN(c2ccccc2NC(=O)c2sc(N3CCOCC3)nc2Cl)CC1 1875338529 ANXWMFRUOYSSOH-UHFFFAOYSA-N 464.035 3.663 0 50 JHAA Cn1ccnc1[C@H](NC(=O)c1cc2c(cc1Br)n(C)c(=O)n2C)C1(c2ccccc2)CC1 1875346820 NNOPAGRDLRSMNV-FQEVSTJZSA-N 494.393 3.576 0 50 JHAA COC(=O)c1ccccc1NC(=O)COc1ccc(S(=O)(=O)Nc2ccc(C)cc2)cc1 1065579 WVSZXMIDBDSGAJ-UHFFFAOYSA-N 454.504 3.600 0 50 JHAA Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)Cc3ccc(Cl)cc3)cc2)n1 2316574 AGTKDPIPGMXGOP-UHFFFAOYSA-N 490.010 3.603 0 50 JHAA CC[C@@H]1CN(C(=O)N2CCC(C(=O)NCCc3cc(OC)ccc3OC)CC2)c2ccccc2O1 8588531 KSHCGJJFSREVSM-OAQYLSRUSA-N 481.593 3.872 0 50 JHAA Cc1ncc2c(c1CNC(=O)/C=C/c1ccccc1)CCN(C(=O)c1cccc(N(C)C)c1)C2 11790682 DQDKHGQDTHGQPH-OUKQBFOZSA-N 454.574 3.984 0 50 JHAA CCOC(=O)C1CCN(Cc2cc3ccc(OC)cc3n(Cc3ccccc3F)c2=O)CC1 12040635 QYCNUGPIVHNLGO-UHFFFAOYSA-N 452.526 3.973 0 50 JHAA COC(=O)c1cc(C2CC2)nc2c1c(=O)n(Cc1ccc(C)cc1)c(=O)n2-c1ccccc1OC 12447733 SFSSQJGTIXDGBE-UHFFFAOYSA-N 471.513 3.577 0 50 JHAA CCCCc1nc(CN2CCC3(CC2)C(=O)N(Cc2ccccc2)C(=O)N3CCCOC)c[nH]1 14747808 COWMGMQPKVYTIX-UHFFFAOYSA-N 467.614 3.588 0 50 JHAA COC(=O)[C@@H](NC(=O)c1cn(C2CCCCC2)cc(C(=O)NC(C)(C)C)c1=O)c1ccccc1 15070010 SABDHWCLVDTVHU-NRFANRHFSA-N 467.566 3.526 0 50 JHAA Cc1nc(CNC(=O)[C@H]2CCCN(c3cccc4c3C(=O)N([C@@H]3CCOC(C)(C)C3)C4=O)C2)cs1 15072539 LUENJXLWNPXFQA-PKOBYXMFSA-N 496.633 3.538 0 50 JHAA CCCOc1ccc(N2C(=O)C[C@H](N3CCC(O)(c4ccc(Br)cc4)CC3)C2=O)cc1 18323955 BQNZCWOUXYITEC-NRFANRHFSA-N 487.394 3.853 0 50 JHAA O=C(NCC1(N2CCOCC2)CCCCC1)c1cc(COc2ccc3ncccc3c2)on1 20599015 GRWCLRFANYPSFR-UHFFFAOYSA-N 450.539 3.567 0 50 JHAA O=c1c2c3c(sc2ncn1Cc1ccccc1F)C[C@@H](N1CCN(Cc2cccnc2)CC1)CC3 20999483 ZRKOKSIJUKVKOH-NRFANRHFSA-N 489.620 3.716 0 50 JHAA CCCOC(=O)c1ccc(NC(=O)[C@H](Cc2ccccc2)N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@H]45)[C@H]3C2=O)cc1 239235855 WWACTHJAZSHDFP-UDZAKBPJSA-N 498.579 3.856 0 50 JHAA O=C(Nc1nnc(-c2ncc(C(F)(F)F)cc2Cl)s1)NS(=O)(=O)c1ccccc1 261495044 WOQWBVBVEFHBJA-UHFFFAOYSA-N 463.850 3.783 0 50 JHAA CS(=O)(=O)N1CCC[C@H](c2nnc3sc(CC(c4ccccc4)c4ccccc4)nn23)C1 951726897 PCXGOHCYRBPVKR-IBGZPJMESA-N 467.620 3.699 0 50 JHAA O=C(O)Cc1cccc(-c2cn(CCCCCCCC(=O)NC[C@@H]3CCC[C@H](O)C3)nn2)c1 1875356295 SUPMARBSUMGTKE-IRLDBZIGSA-N 456.587 3.580 0 50 JHAA CCN(CC)S(=O)(=O)c1ccc(NC(=O)c2ccc(C)c(I)c2)cc1 675352 BQUWFJHYGSUZEA-UHFFFAOYSA-N 472.348 3.882 0 50 JHAA Cn1c(CCNC(=O)c2ccccc2F)nnc1SCC(=O)c1ccc(Br)cc1 1076640 YLFHADQQVGPEBE-UHFFFAOYSA-N 477.359 3.664 0 50 JHAA O=C1[C@H]2C3c4ccccc4C(CO)(c4ccccc43)[C@H]2C(=O)N1c1ccc(Br)cc1 1195558 NLIMGRXHNSEHDH-ZKKFKWFVSA-N 460.327 3.992 0 50 JHAA COC(=O)c1cc(C(=O)OC)cc(N2C(=O)c3ccc(Oc4ccc(NC(C)=O)cc4)cc3C2=O)c1 1517395 ZUVWGMSOLFVCEL-UHFFFAOYSA-N 488.452 3.811 0 50 JHAA COc1cc(/C=C2/N=C(c3ccc(Cl)cc3)OC2=O)cc(Br)c1OS(C)(=O)=O 2822935 XWYOBJVZZAQDSR-RIYZIHGNSA-N 486.727 3.794 0 50 JHAA COC(=O)c1cccc(NC(=O)CN(c2ccc(OCc3ccccc3)cc2)S(C)(=O)=O)c1C 2869601 XMFGDDFYZUMGJG-UHFFFAOYSA-N 482.558 3.765 0 50 JHAA O=C(O)c1ccc(S(=O)(=O)c2ccc3c(c2)C(=O)N(c2nc4ccccc4s2)C3=O)cc1 2933735 IRIJPYUUQOLQEH-UHFFFAOYSA-N 464.480 3.628 0 50 JHAA COc1ccc(CCNC(=O)CN(Cc2ccc(C)cc2)S(=O)(=O)c2ccc(C)cc2)cc1OC 2992205 MRWAMAWWSBNDFI-UHFFFAOYSA-N 496.629 3.870 0 50 JHAA COCCO[C@H]1[C@H](NC(=O)C(C)C)c2ccccc2C12CCN(C(=O)c1c(F)cccc1F)CC2 11909813 DUOSJLOUAOLYPV-RPWUZVMVSA-N 486.559 3.997 0 50 JHAA Cc1cnc(C)c(-c2ccc(F)c3c2O[C@@H](CNC(=O)c2cccc(Cn4cccn4)c2)C3)n1 11974570 ZMHFEUPNIAUUPD-HXUWFJFHSA-N 457.509 3.878 0 50 JHAA C[C@H](CNC(=O)c1cnn(-c2ncc3c(n2)-c2ccccc2CC3)c1C1CC1)Oc1cccnc1 12160103 IARGYXDQDPAEOZ-QGZVFWFLSA-N 466.545 3.898 0 50 JHAA COc1ccc(CCN2C(=O)N[C@@](C)(C3CCN(C(=O)Cc4c[nH]c5ccccc45)CC3)C2=O)cc1 12218038 DYJNNBKDQVHVCF-NDEPHWFRSA-N 488.588 3.511 0 50 JHAA Cn1cc(CN2CCc3c(c(C(=O)NCc4nccs4)nn3CC3CC3)C2)c2ccccc21 14753120 YAWYSRHEMYPFSK-UHFFFAOYSA-N 460.607 3.730 0 50 JHAA CN(C(=O)c1ccn(C)n1)[C@H](Cc1ccccc1)C1CCN(C(=O)c2coc3c2C(=O)CCC3)CC1 14956402 IUOQHYRPXXXUET-HSZRJFAPSA-N 488.588 3.768 0 50 JHAA CC1(C)Cc2c(c(N3CCOCC3)nc3sc4c(NCCc5ccccc5)nnnc4c23)CO1 19708575 PRRMLKXVKBGQOY-UHFFFAOYSA-N 476.606 3.977 0 50 JHAA NC(=S)c1ccc(N(Cc2ccccc2C(N)=S)Cc2ccccc2C(N)=S)cc1 72284306 QOGKJGLCAGWHFL-UHFFFAOYSA-N 450.658 3.796 0 50 JHAA O=C(Nc1cc(Cl)ccc1O)[C@H](Cc1ccccc1)N1C(=O)[C@H]2[C@H]3C=C[C@@H]([C@H]4C[C@H]43)[C@H]2C1=O 239164884 NBYNQKNCVSUZGN-LZELGGJRSA-N 462.933 3.649 0 50 JHAA COCCCN1C(=O)[C@@H]2[C@@H](C(=O)c3ccc(Cl)cc3)N3c4ccccc4C(C)=C[C@@H]3[C@@H]2C1=O 245256107 NSJBUNBJUSCWAB-LDVJMBRRSA-N 464.949 3.835 0 50 JHAA O=C(Nc1ccc(N2C(=O)[C@H]3CC=CC[C@H]3C2=O)cc1)c1ccc(N2C(=O)[C@@H]3CC=CC[C@H]3C2=O)cc1 245377240 JLQPTLUYJJYSHO-YCAMKHIRSA-N 495.535 3.850 0 50 JHAA COc1ccccc1N(CC(=O)Nc1ccc2c(c1)OCO2)S(=O)(=O)c1ccc(C)cc1 912658 CYNKXCLQCUAWIC-UHFFFAOYSA-N 454.504 3.566 0 50 JHAA CCOc1ccc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3ccc(F)cc3)cc2)cc1 1126320 ZDOPUJBZUOFQGC-UHFFFAOYSA-N 450.513 3.826 0 50 JHAA CCN(CC)S(=O)(=O)c1ccc(C)c(C(=O)Nc2ccc(I)cc2)c1 1138734 OCBRIKMPHPFMJW-UHFFFAOYSA-N 472.348 3.882 0 50 JHAA Cc1noc(NS(=O)(=O)c2ccc(NC(=O)CSc3nc4ccccc4o3)cc2)c1C 2212798 NUCMVWFEXSEGDX-UHFFFAOYSA-N 458.521 3.964 0 50 JHAA Cc1nn(Cc2c(F)cccc2Cl)c(C)c1NC(=S)Nc1ccc(S(N)(=O)=O)cc1 2858863 PLLJMNKJDUTQBE-UHFFFAOYSA-N 467.979 3.797 0 50 JHAA CC(C)c1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc(C(C)C)cc3)CC2)cc1 2885235 RYORUEDCCSFGEB-UHFFFAOYSA-N 450.626 3.629 0 50 JHAA COc1ccc(C(=O)OCCN(C2=NS(=O)(=O)c3ccccc32)c2ccccc2OC)cc1 8438564 TVSSIXRCNNWIKX-UHFFFAOYSA-N 466.515 3.516 0 50 JHAA CCOC(=O)c1ccc(NC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2c(C)noc2C)cc1 8595505 CSILSBMEEDHENP-UHFFFAOYSA-N 471.535 3.611 0 50 JHAA COc1cccc(C(=O)N(Cc2ccc(OC)c(OCC3(C)COC3)c2)C[C@@H]2CCCO2)c1 12098753 DUOMZJFZXYLFGJ-QFIPXVFZSA-N 455.551 3.941 0 50 JHAA Cc1nc(CC(=O)N(Cc2ccc(OCc3ccccn3)cc2)[C@H]2CCCCNC2=O)cs1 12156054 PAKTYEXUODCQLT-QHCPKHFHSA-N 464.591 3.666 0 50 JHAA COCCN1C(=O)N(Cc2ccccc2)C2(CCN(Cc3cn(C)c4ccccc34)CC2)C1=O 14746441 OWPZQFHSLKMZIR-UHFFFAOYSA-N 460.578 3.624 0 50 JHAA CCOC(=O)c1csc(CCNC(=O)c2cnn(-c3nccc(-c4cc(C)sc4C)n3)c2C)n1 14884562 PYQWJXISTJVALQ-UHFFFAOYSA-N 496.618 3.922 0 50 JHAA Cc1ccccc1C(=O)N1CCC([C@@]2(c3cccnc3)NC(=O)N(CCc3cccs3)C2=O)CC1 14970027 GFJCBAISLCQPHT-MHZLTWQESA-N 488.613 3.994 0 50 JHAA Cc1cccc(CN2CCN(C(=O)c3cn(C4CC4)cc(C(=O)NCC4CCCCC4)c3=O)CC2)c1 14997722 BUZNTUAGMLNXMK-UHFFFAOYSA-N 490.648 3.760 0 50 JHAA CN1CCN(C(=O)CN(Cc2ccc(Cl)c(Cl)c2)S(=O)(=O)c2ccc(Cl)cc2)CC1 15225690 SGXLJXNOAHXUQE-UHFFFAOYSA-N 490.840 3.612 0 50 JHAA CC(=O)N1CCC[C@H]1C(=O)N1CCc2c(cc(-c3cccc(-c4ccccc4)c3)c(=O)n2C)C1 20534452 LAGHBPCKVKMXTM-SANMLTNESA-N 455.558 3.615 0 50 JHAA COc1cccc(CN(C)Cc2nnc(SCc3ccccn3)n2C[C@@H]2CCCO2)c1OC 55343680 ZNRXFPVGEDZTNV-FQEVSTJZSA-N 469.611 3.794 0 50 JHAA CC(=O)[C@@H]1[C@H](C(=O)c2ccncc2)[C@@]2(C(=O)Nc3ccccc32)[C@@H]2C=Cc3cc(F)ccc3N12 226837775 RJYNYXRVPJSOJH-VNAWGFGGSA-N 453.473 3.783 0 50 JHAA O=C(Nc1cc(Cl)ccc1O)[C@H](Cc1ccccc1)N1C(=O)[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@@H]34)[C@H]2C1=O 239164885 NBYNQKNCVSUZGN-OMQCJUIOSA-N 462.933 3.649 0 50 JHAA Cc1ccc(C(=O)COC(=O)c2ccccc2N2C(=O)[C@H]3[C@H]4C=C[C@H]([C@H]3C2=O)[C@@H]2C[C@@H]42)cc1C 239402970 RJEANBDHEYEOHB-MMXQZFIYSA-N 455.510 3.901 0 50 JHAA CCOC(=O)C1=C(C)[C@@]2(Br)[C@@H]3C(=O)N(c4ccccc4OC)C(=O)[C@@H]3[C@@]1(C)[C@H]1C(=O)N(c3ccccc3OC)C(=O)[C@@H]12 240203837 JTXRIJYOPLUMOK-JUHFQSEOSA-N 637.483 3.662 0 50 JHAA Cc1cc2c(cc1S(=O)(=O)N(C)C[C@@H]1O[C@H]3CCCC[C@@H]3c3sccc31)NC(=O)CO2 245226092 HQURNMWTSKVGEO-FNHZYXHNSA-N 462.593 3.806 0 50 JHAA COc1ccc([C@@H](C)NC(=O)[C@H]2CCCN(c3nccn4nc5c(c34)CCCC5)C2)cc1OC 263617242 MVWFUCOIXSOKCA-MJGOQNOKSA-N 463.582 3.719 0 50 JHAA O=S(=O)(c1c[nH]c2ncccc12)N1CCN(c2nc(-c3ccccc3)nc3ccccc23)CC1 1318000019 FTMSNZLOTBXZRE-UHFFFAOYSA-N 470.558 3.684 0 50 JHAA O=C(NCC[C@@H]1CN(c2ncnc3n[nH]cc23)c2ccccc21)N[C@H](Cc1ncc[nH]1)c1ccccc1 1875288297 WDJKELUWDGAZCG-DENIHFKCSA-N 493.575 3.985 0 50 JHAA Cc1noc2nc(-c3cccc(C(F)(F)F)c3)cc(C(=O)N3CC[C@H](CS(C)(=O)=O)C3)c12 1875317598 DVBOYIOQGNKVGD-ZDUSSCGKSA-N 467.469 3.724 0 50 JHAA C[C@H](Nc1ncncc1C(=O)NCc1nc2c(s1)CCCCC2)c1ccc2c(c1)NC(=O)CO2 1875356835 UXQXECFOVJJRNW-AWEZNQCLSA-N 478.578 3.636 0 50 JHAA C[C@@]1(C(=O)NC[C@@H](NC(=O)c2cn[nH]c2)c2ccc3ccccc3c2)OCCc2ccccc21 1875360020 WPRFKOQHJXJTOQ-SHQCIBLASA-N 454.530 3.638 0 50 JHAA Cc1cccc(N(CC(=O)N2CCN(c3ccccc3)CC2)S(=O)(=O)c2ccccc2)c1C 637694 OZKKKTFUNIIQKZ-UHFFFAOYSA-N 463.603 3.848 0 50 JHAA O=C(Nc1ccc(I)cc1)c1cc(S(=O)(=O)N2CCCC2)ccc1Cl 793053 IZNWBMXQQMHMQA-UHFFFAOYSA-N 490.750 3.981 0 50 JHAA Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccncc2)Cc2ccc(Br)cc2)cc1 1137659 NOYDKRNGNFZOIH-UHFFFAOYSA-N 488.407 3.660 0 50 JHAA COCCC(=O)N1C[C@@H]2C[C@H](C1)c1ccc(NC(=O)c3ccc(-c4ccccc4)cc3)c(=O)n1C2 4236189 LMVUVKIGGHXSJX-WMZHIEFXSA-N 471.557 3.750 0 50 JHAA biogenic,in-vitro CCOC(=O)c1sc(NC(=O)[C@H](CC)OC(=O)[C@H](CC(C)C)NC(=O)c2ccccc2)nc1C 8672687 NDSDAZLQEHREEM-ROUUACIJSA-N 489.594 3.733 0 50 JHAA aggregator COc1cccc(C[C@]2(C3CCN(Cc4cn(C)c5ccccc45)CC3)NC(=O)N(C)C2=O)c1 11790460 KNLWMPHFOHNZKM-HHHXNRCGSA-N 460.578 3.562 0 50 JHAA CC[C@H](C)CC(=O)N1CCc2c(sc(S(=O)(=O)Nc3ccc(F)c(F)c3)c2C(=O)OC)C1 12327213 ODEMQIIYOBUIPK-LBPRGKRZSA-N 486.562 3.935 0 50 JHAA O=C(CCCc1ccccc1)N1CC(=O)N(Cc2cccnc2)C[C@H](OCc2ccccc2)C1 14534463 BRZLQLSRHLQKFS-SANMLTNESA-N 457.574 3.861 0 50 JHAA COc1ccc(CCN2C(=O)N(CC(C)C)C(=O)C23CCN(Cc2ccncc2)CC3)cc1 14540765 BFEGXPMOTMSRNP-UHFFFAOYSA-N 450.583 3.588 0 50 JHAA O=C(NCc1ccccn1)c1nn(CCc2ccccc2)c2c1CN(Cc1cccc(O)c1)CC2 14745608 GROXTGYKJVMEBT-UHFFFAOYSA-N 467.573 3.715 0 50 JHAA CC(C)CC[C@]1(C2CCN(C(=O)/C=C/c3ccc(Cl)cc3)CC2)NC(=O)N(CCN(C)C)C1=O 14882001 BTSUUFCWBHTAKC-GYAHLDOBSA-N 489.060 3.880 0 50 JHAA O=C(NC1CCCCCCC1)c1cn(CCc2ccccn2)cc(C(=O)N2CCCC2)c1=O 14968944 KWYGYUHCHHTLGD-UHFFFAOYSA-N 450.583 3.565 0 50 JHAA CC(=O)N[C@@H]1c2ccccc2C2(CCN(C(=O)c3cn4ccccc4n3)CC2)[C@H]1OCc1ccccn1 14995216 LECAMFDKRWLZEZ-SXOMAYOGSA-N 495.583 3.680 0 50 JHAA CCCCOc1ccc(/C=c2/sc3n(c2=O)[C@H](c2cccs2)C(C(=O)OC)=C(C)N=3)cc1OC 16700096 VGBCJWDPSRIHGB-VOSMRYOYSA-N 498.626 3.657 0 50 JHAA O=S(=O)(NCC1CC1)c1ccc(Nc2nccc(N3CCCc4cc(O)ccc43)n2)cc1 98052701 QRJTZIJWDLJKQO-UHFFFAOYSA-N 451.552 3.698 0 50 JHAA in-vitro COc1ccc([C@H]2Cn3cnc(C(=O)N4CCC(C(=O)Nc5ccccc5)CC4)c3CO2)cc1 169758758 FFXKUDXZZHFKAB-HSZRJFAPSA-N 460.534 3.654 0 50 JHAA O=C(COC(=O)c1ccccc1N1C(=O)[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@@H]34)[C@H]2C1=O)c1ccc(Cl)cc1 239038912 FDJGPBBZRXGNHB-JYKFVMEGSA-N 461.901 3.937 0 50 JHAA CCC(=O)OC1=C(C)C2[C@@H]3C(=O)N(c4ccc(F)cc4)C(=O)[C@@H]3C1(C)[C@H]1C(=O)N(c3ccc(F)cc3)C(=O)[C@@H]21 239135320 LBKPIKRSXFAXHI-XNGGGGNOSA-N 534.515 3.753 0 50 JHAA Cc1c(NC(=O)CCN2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@H]45)[C@H]3C2=O)ccc(Br)c1Cl 239403137 RNIYEEJXEJHSBB-BTHOMQSPSA-N 463.759 3.793 0 50 JHAA O=S(=O)(c1ccccc1)[C@H]1[C@@H]2C[C@H]([C@H]1S(=O)(=O)c1ccccc1)[C@]13CN=N[C@@]21[C@H]1C=C[C@H]3C1 257356917 LCENMUMVXGETTI-OCOFFPDUSA-N 480.611 3.718 0 50 JHAA O=C(NC1CCN(Cc2nnn3c2CO[C@H](c2ccccc2F)C3)CC1)c1ccc2cc[nH]c2c1 263615915 FXLIXTVRHRGPKB-VWLOTQADSA-N 474.540 3.564 0 50 JHAA CC[C@@]1(C2CCN(C(=O)c3ccc4cc[nH]c4c3)CC2)NC(=O)N(Cc2ccc3c(c2)OCO3)C1=O 299771915 XFJHJMSIQBZLLB-MHZLTWQESA-N 488.544 3.650 0 50 JHAA COc1cccc(OC)c1[C@H]1CC(c2cccc(NS(C)(=O)=O)c2)=NN1C(=O)c1ccco1 328597922 JJSWJVNKBWOKLU-GOSISDBHSA-N 469.519 3.660 0 50 JHAA O=C(NCc1cc(Br)c2c(c1)OCO2)C(=O)Nc1ccc(Oc2ccncc2)cc1 497793226 SZXWYGJSFTZKPO-UHFFFAOYSA-N 470.279 3.620 0 50 JHAA Cc1onc(-c2ccccc2)c1C(=O)N1CCCNC(=O)CC[C@@H](c2ccccc2)CCNC(=O)C1 1875240309 QKNJFDXADHPXCG-JOCHJYFZSA-N 488.588 3.682 0 50 JHAA O=C(Nc1nc2ccccc2n1CCCn1ccnc1)[C@@H]1CS[C@]2(c3ccccc3)CCC(=O)N12 1875254561 IUEFHEWYIIUFDQ-NVQXNPDNSA-N 486.601 3.852 0 50 JHAA COc1ccccc1[C@@H]1[C@H](NC(=O)C(F)(F)F)CCCN1C(=O)c1ccn(Cc2ccccc2)n1 1875309325 HZIRLISSXQPEHH-DENIHFKCSA-N 486.494 3.964 0 50 JHAA CCCC[C@H](NC(N)=O)C(=O)NCC(CC)(CC)NC(=O)c1cc(Br)c(CC)s1 2325876895 DOLXBJKCXFZLIC-AWEZNQCLSA-N 489.480 3.705 0 50 JHAA CCc1ccccc1-n1cc(C(=O)N[C@@H](CC(=O)O)c2ccc(OC)c(Br)c2)nn1 2325876919 FCVGWWVOESADQU-INIZCTEOSA-N 473.327 3.547 0 50 JHAA C=CC(=O)N1CCCc2cc(C(=O)N[C@H]3CCc4cc(Br)ccc4NC3=O)ccc21 2325889658 GTJPJVSHZLPFGP-IBGZPJMESA-N 468.351 3.598 0 50 JHAA O=C1c2ccc(Oc3ccc4c(c3)C(=O)N(c3ccccn3)C4=O)cc2C(=O)N1c1ccccn1 847822 BCDUCMFWITYRHB-UHFFFAOYSA-N 462.421 3.870 0 50 JHAA Cc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)Nc2ccc3c(c2)OCCO3)cc1 1015312 SEQNZTNRBQGFJK-UHFFFAOYSA-N 466.559 3.638 0 50 JHAA COc1cc(Br)cc2cc(C(=O)N3CCN(c4ccccc4F)CC3)c(=O)oc12 1075048 VZGUWFKRPVIKFE-UHFFFAOYSA-N 461.287 3.666 0 50 JHAA COc1ccc(OC)c(N(CC(=O)NCc2ccccc2C)S(=O)(=O)c2ccc(C)cc2)c1 2979877 RNYCEVAZNVBEAP-UHFFFAOYSA-N 468.575 3.832 0 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14989703 IPAMZZMGJKVSGS-UHFFFAOYSA-N 484.666 3.939 0 50 JHAA CC(C)NC(=O)c1cn(CC2CCCCC2)cc(C(=O)NCc2ccc(-n3cccn3)cc2)c1=O 14994181 DTWLELMHFNYLSA-UHFFFAOYSA-N 475.593 3.683 0 50 JHAA COc1ccc2nc(SCC(=O)Nc3ccc(S(=O)(=O)Nc4onc(C)c4C)cc3)[nH]c2c1 18254497 VDUOQQNGBJAFDX-UHFFFAOYSA-N 487.563 3.708 0 50 JHAA Cc1cccc(NC(=O)CCS(=O)(=O)c2cc3c(cc2Br)CCN3C(=O)C2CC2)c1 40450946 UGYAOSZYWGVFBF-UHFFFAOYSA-N 491.407 3.859 0 50 JHAA O=C(NCc1cc(F)ccc1F)C1CCN(C(=O)c2ncn3c2CO[C@H](c2ccccc2)C3)CC1 169758552 IHFWUQAVNUKSDL-QHCPKHFHSA-N 480.515 3.601 0 50 JHAA O=C(O)CCC(=O)N1N=C(c2ccco2)C[C@H]1c1ccccc1NS(=O)(=O)c1ccccc1 252498305 QXXWMSZCVYFHKB-FQEVSTJZSA-N 467.503 3.623 0 50 JHAA Cc1cc(Cl)ccc1N(CC(=O)Nc1ccccc1C(=O)NCc1ccco1)S(C)(=O)=O 1119182 FFUGHLTYXGVIOL-UHFFFAOYSA-N 475.954 3.576 0 50 JHAA CCn1cc(NC(=O)c2ccc(COCC(F)(F)F)cc2)c(C(=O)NCc2ccco2)n1 2800207 NLAHOHMHVTXIHR-UHFFFAOYSA-N 450.417 3.757 0 50 JHAA O=C(NC(=S)Nc1ccc(CCC(=O)N2CCCC2)cc1)c1cncc(Br)c1 2826633 RFUUFCILKJSECU-UHFFFAOYSA-N 461.385 3.526 0 50 JHAA COC(=O)[C@@](NC(=O)c1ccc(OC)cc1)(Nc1ccc(OC(F)(F)F)cc1)C(F)(F)F 8855115 KSYAKGYIORDJJT-KRWDZBQOSA-N 466.334 3.867 0 50 JHAA COCc1ccc(CN2CCOc3ccc(CN4CCC(O)(c5cccnc5)CC4)cc3C2)o1 12152287 SJGSLAAIRBQZCY-UHFFFAOYSA-N 463.578 3.699 0 50 JHAA CCCN(C[C@@H]1CCCO1)C(=O)c1cc(NC(=O)COC)cc2ncn(Cc3ccc(F)cc3)c12 12160813 QQXBGAFGUXQZPT-NRFANRHFSA-N 482.556 3.840 0 50 JHAA CN(CCc1ccccn1)C(=O)C[C@@]1(c2ccccc2Cl)CC(=O)N(C2CCCC2)C1=O 12210558 FKHDBXZOQMZRNL-VWLOTQADSA-N 453.970 3.766 0 50 JHAA COC(=O)C1=CN(CCOC23CC4CC(CC(C4)C2)C3)C=C(C(=O)OC)C1c1ccc2c(c1)OCO2 12417490 JFWVUNSLOAGLEN-UHFFFAOYSA-N 495.572 3.914 0 50 JHAA COc1cccc(CN2CCC(O)(c3ccc4oc(C(=O)NC[C@H]5CCCO5)cc4c3)CC2)c1OC 14965164 XTBGXAHWOFVQHP-JOCHJYFZSA-N 494.588 3.842 0 50 JHAA Cc1cc(I)ccc1N1C(=O)C[C@H](Sc2ccccc2C(=O)O)C1=O 19792094 CMSXVEDJDZCPSR-HNNXBMFYSA-N 467.284 3.722 0 50 JHAA COc1cccc([C@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C/c4ccsc4)c(=O)n32)c1 32115677 UUUGCTSLUDXQOD-RQLGBQGVSA-N 487.606 3.944 0 50 JHAA COc1cccc(N2CCN(Cc3nc(N)nc(Nc4cccc(C(F)(F)F)c4)n3)CC2)c1 54274376 OEJDGEAVJPQVKR-UHFFFAOYSA-N 459.476 3.547 0 50 JHAA CC(C)OC(=O)c1ccc(NC(=O)[C@@H](Cc2ccccc2)N2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1 101317611 OSNKZCQBNGQVSR-KHFRZORUSA-N 472.541 3.609 0 50 JHAA O=C(C[C@@H]1C(=O)N[C@@H]2CCCC[C@@H]2N1C(=O)Nc1ccc(Cl)cc1)Nc1ccc2c(c1)OCO2 101930823 VXNZSQOJPTWNOM-CEXWTWQISA-N 484.940 3.741 0 50 JHAA CCOC(=O)c1ccc(NC(=O)c2ccc(N3C(=O)[C@@H]4[C@H]5C=C[C@@H]([C@@H]6C[C@H]56)[C@H]4C3=O)cc2)cc1 239174442 QATWKUKLSGMGPA-BECHRVIWSA-N 456.498 3.673 0 50 JHAA O=C1CC[C@@H](c2ccccc2)CCNC(=O)CN(C(=O)c2cc3ccccc3s2)CCCN1 1875240370 BPXFTHDPCHDYIM-HXUWFJFHSA-N 463.603 3.934 0 50 JHAA O=C(Nc1ccc(F)cc1)Nc1cccc2c1CCN(C(=O)NCc1nc([C@@H]3CCCO3)n[nH]1)C2 1875322258 NNKSMOZHLVWPJW-FQEVSTJZSA-N 479.516 3.707 0 50 JHAA Cc1c(C(=O)N2CCN(C(=O)[C@H](C)Oc3cc(Cl)cc(Cl)c3)[C@@H](C)C2)nnn1C(C)C 2325828535 JXBCPIGMOPWVAV-ZFWWWQNUSA-N 468.385 3.615 0 50 JHAA Cc1cccc(NC(=O)Nc2cccc(CNC(=O)c3cccc([C@@]4(C)NC(=O)NC4=O)c3)c2)c1 2325878151 GLZUQCOWLYWIBT-AREMUKBSSA-N 471.517 3.624 0 50 JHAA O=C(CCS(=O)(=O)c1nc(-c2ccc3c(c2)OCO3)cc(C(F)(F)F)n1)Nc1ccccc1F 3655035 VHEVQYDQLTXHOG-UHFFFAOYSA-N 497.426 3.833 0 50 JHAA O=C(Nc1sc2c(c1C(=O)N[C@@H]1CCS(=O)(=O)C1)CCCC2)c1ccccc1Br 8440669 ZBPVUFDTUHRYSQ-GFCCVEGCSA-N 497.436 3.559 0 50 JHAA CCN(CC)c1sc(S(=O)(=O)c2ccccc2)nc1S(=O)(=O)c1ccc(C)cc1 8613147 KLCPTHPQBDVSLN-UHFFFAOYSA-N 450.607 3.963 0 50 JHAA COc1ccc(OC)c(CC(=O)N[C@H](C)c2nnc(SCCOc3ccc(F)cc3)n2C)c1 11979348 XIPKMJKCUBJGFW-OAHLLOKOSA-N 474.558 3.562 0 50 JHAA COc1ccc(CCN2C(=O)N[C@@](C)(C3CCN(C(=O)Cc4ccc(SC)cc4)CC3)C2=O)cc1 12041721 SZJHJMVPHKWJLA-MHZLTWQESA-N 495.645 3.751 0 50 JHAA Cc1cc2ccccc2n1CCN(C)C(=O)CSc1ccc2nnc(-c3cccnc3)n2n1 12207302 QYGNJRCBLRHFIL-UHFFFAOYSA-N 457.563 3.700 0 50 JHAA O=C(C[C@@]1(c2ccccc2)CC(=O)N(Cc2cccs2)C1=O)N1CCN(c2ccccc2)CC1 12218812 RHIHMXWWEDZUTA-MHZLTWQESA-N 473.598 3.684 0 50 JHAA COCCCNC(=O)[C@@H]1CCCN(c2cccc3c2C(=O)N(c2cccc(Cl)c2)C3=O)C1 12246787 XBXMHMJQNOYCGO-MRXNPFEDSA-N 455.942 3.510 0 50 JHAA COc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)O[C@H]2CCC[C@@H](C)C2)cc(Br)c1O 13550768 OWDKJMRPVXKRPH-PGQWDYDZSA-N 453.333 3.913 0 50 JHAA CCC[C@]1(C2CCN(C(=O)Cc3c(F)cc(F)cc3F)CC2)NC(=O)N(Cc2ccco2)C1=O 14882557 QEOAOTCPTDBWCA-XMMPIXPASA-N 477.483 3.769 0 50 JHAA COc1ccccc1N1CCN(C(=O)c2ccc(NS(=O)(=O)c3cccs3)cc2)CC1 15343748 JLPGDAZSLKBKAC-UHFFFAOYSA-N 457.577 3.520 0 50 JHAA COc1ccc([C@@]2(CC(=O)N3CCN(C4CCCCC4)CC3)CC(=O)N(CCC(C)C)C2=O)cc1 19745183 UREXXIYVSRCHNK-MUUNZHRXSA-N 483.653 3.605 0 50 JHAA O=S1(=O)CCN(Cc2cc(NCC3CCOCC3)c3[nH]c(-c4ccccc4)cc3c2)CC1 43202914 PBVNUQPAJSEMCN-UHFFFAOYSA-N 453.608 3.904 0 50 JHAA in-vitro COC(=O)[C@@H](N)Cc1cc([C@@H]2CCCN2C(=O)Cc2ccc(OCc3ccc(Cl)cc3)cc2)no1 44126829 QEWANJMVRULBGA-UPVQGACJSA-N 497.979 3.856 0 50 JHAA CC(=O)N1c2ccc(S(=O)(=O)N3CCC[C@H](C(=O)Nc4cc(C)cc(C)c4)C3)cc2C[C@H]1C 103712551 ZNOAYIBUHQKWSP-QUCCMNQESA-N 469.607 3.640 0 50 JHAA CCC[C@@H](CNC(=O)CCc1cccc(OC)c1OC)NC(=O)CCc1cccc(OC)c1OC 110815708 VXAROOIXXQBBII-NRFANRHFSA-N 486.609 3.688 0 50 JHAA COc1ccc(CN2C=C(C(=O)OCc3ccccc3OC(F)(F)F)C(C)=NS2(=O)=O)cc1 169755185 VDOYTSZFYGOCIP-UHFFFAOYSA-N 484.452 3.742 0 50 JHAA COC(=O)[C@@]1(c2ccccc2)N[C@@H](c2ccccc2)[C@@H]2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@@H]21 221549379 IPJAFOHYWFOVAD-CQAGSAPUSA-N 460.917 3.859 0 50 JHAA CCOC(=O)C1=C(CN2CCN(c3ccc(C)cc3)[C@@H](C)C2)NC(=O)N[C@@H]1c1ccccc1OCC 226271485 RFGUNPMDPIDTOY-RXFWQSSRSA-N 492.620 3.776 0 50 JHAA O=C(CN1C(=O)[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O)O[C@H](C(=O)Nc1cccc(C(F)(F)F)c1)c1ccccc1 247752802 XJJRKUPBRQQAKR-UWEUENHESA-N 498.457 3.736 0 50 JHAA O=C(N[C@H](CN1CCCC1=O)c1ccccc1)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1 410119571 OIIOZJLZZLDPFL-XMMPIXPASA-N 489.597 3.532 0 50 JHAA CCCCCC(=O)N1C[C@@H]2NC(=O)CN(C)C(=O)c3ccc(C)c(c3)Oc3cccc(c3)CO[C@H]2C1 952865192 PCWLDIMPWMOEOY-ZCYQVOJMSA-N 493.604 3.665 0 50 JHAA N=c1nncc(-c2cccc(C(=O)N3CCN(Cc4sc5ccccc5c4Cl)CC3)c2)[nH]1 1875362362 BMXMFNGFPJFOEC-UHFFFAOYSA-N 464.982 3.777 0 50 JHAA CCOC(=O)[C@H](Cc1ccccc1Cl)NC(=O)C[C@@H](NC(C)=O)c1ccc(Br)cc1 2325850742 GSQXPTJUJWWHFT-UXHICEINSA-N 495.801 3.960 0 50 JHAA CSc1ccc([C@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C\c4ccc(C)o4)c(=O)n32)cc1 1139298 RKWQNADKHLVIFC-JCAJYURWSA-N 468.600 3.810 0 50 JHAA COc1ccc(C(=O)CSc2nnc([C@H](NC(=O)c3ccc(OC)cc3)C(C)C)n2C)cc1 2880202 WYSSKTHECOQIRJ-OAQYLSRUSA-N 468.579 3.934 0 50 JHAA Cc1noc(NS(=O)(=O)c2ccc(NC(=O)COc3ccccc3Br)cc2)c1C 3947383 PEEPWZJSEKZMTH-UHFFFAOYSA-N 480.340 3.872 0 50 JHAA CCOC(=O)c1c(NC(C)=O)sc2c(OC[C@@H](O)CNC(C)(C)C)c(Br)ccc12 6599790 YXEMGJLWVXKTDH-LBPRGKRZSA-N 487.416 3.927 0 50 JHAA CC(C)CNC(=O)[C@@H]1CC(=O)N(c2ccc(OCC(=O)Nc3ccc(F)c(Cl)c3)cc2)C1 9329305 BSLVYKQGHNKYES-OAHLLOKOSA-N 461.921 3.622 0 50 JHAA COCC(=O)Nc1cc(C(=O)NCCCc2cccnc2)cc2ncn(CCc3ccccc3)c12 12244770 MDWLOQYXANHEGN-UHFFFAOYSA-N 471.561 3.622 0 50 JHAA COCc1c(C(=O)N[C@@H]2CCN(Cc3ccccc3)C2)cnn1-c1nccc(-c2ccccc2F)n1 12245550 XAWIXYWYVAKXBI-HXUWFJFHSA-N 486.551 3.619 0 50 JHAA CSc1ccc(C(=O)N2CCc3c(c(C(=O)NCc4ccccn4)nn3CC3CC3)C2)cc1 14539666 XKGWAANOVLGMMH-UHFFFAOYSA-N 461.591 3.539 0 50 JHAA Cn1nc(C(=O)N2CCCC2)c2c1CC[C@H](N1CCC(O)(c3cccc(C(F)(F)F)c3)CC1)C2 14731720 KEOJTIASNQTTLR-IBGZPJMESA-N 476.543 3.516 0 50 JHAA COC(=O)c1c(NC(C)=O)c2cc(N[C@@H](C)CCO)cnc2n1CCc1c[nH]c2ccccc12 14752179 ZKVKCJJPVBKTQI-HNNXBMFYSA-N 463.538 3.688 0 50 JHAA COC(=O)c1c(S(=O)(=O)N2CCc3ccccc3C2)sc2c1CCN(Cc1cccc(O)c1)C2 14881834 BCZRCLDYGYJFIQ-UHFFFAOYSA-N 498.626 3.546 0 50 JHAA CN(C)CCn1cnc2sc3c(c2c1=O)CC[C@@H](NCc1ccc(OC(F)(F)F)cc1)C3 14973576 WQAJBLDZQOJSEE-OAHLLOKOSA-N 466.529 3.565 0 50 JHAA O=C1c2cccc(N3CCN(Cc4ccc(OC(F)(F)F)cc4)CC3)c2C(=O)N1C[C@@H]1CCCO1 14994537 OYORFUNJZGADMR-IBGZPJMESA-N 489.494 3.682 0 50 JHAA CC(=O)c1ccc(C(=O)N2CCC3(CC2)C[C@@H]3C(=O)N2CCN(C3CCCCC3)CC2)s1 14996458 AJPQGBPYNBQGOP-HXUWFJFHSA-N 457.640 3.670 0 50 JHAA O=C(c1ccco1)N1CCN([C@@H]2c3cccc4cccc(c34)[C@@H]2NS(=O)(=O)c2ccccc2)CC1 19939769 LOEFQNGYGZCMJT-IZZNHLLZSA-N 487.581 3.965 0 50 JHAA CCOc1ccc2oc(=O)cc(CN3CCN(CC(=O)Nc4cccc(Cl)c4C)CC3)c2c1 20177543 GTSVZZGLVWLHKP-UHFFFAOYSA-N 469.969 3.910 0 50 JHAA COc1ccc(Cl)cc1NC(=O)[C@H](Cc1ccccc1)N1C(=O)[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O 239090943 HMOBMRSERGNOHC-CTSLQZMRSA-N 450.922 3.706 0 50 JHAA Cc1ccc(C(=O)[C@H](C)OC(=O)c2ccccc2N2C(=O)[C@H]3[C@H]4C=C[C@@H]([C@H]5C[C@H]54)[C@H]3C2=O)cc1 239274598 AKTZJGDLEGAUFQ-JULMROFDSA-N 455.510 3.981 0 50 JHAA O=C(NC1CCN(C(=O)c2ccccc2O)CC1)[C@H]1CC(=O)N(c2ccc3c(c2)Cc2ccccc2-3)C1 436944648 NIZHIXMABGZSLL-NRFANRHFSA-N 495.579 3.737 0 50 JHAA Cc1ccc2c(c1)C(=O)NCCN(C(=O)C1(c3ccc(Cl)cc3)CCC1)CCCC(=O)NCCO2 1857673427 ISLZJZPYDXRFPV-UHFFFAOYSA-N 498.023 3.618 0 50 JHAA O=C(NC(=S)Nc1cc(C(F)(F)F)ccc1N1CCOCC1)c1cncc(Br)c1 2855750 UKRRTNQTIAUTDQ-UHFFFAOYSA-N 489.317 3.826 0 50 JHAA CCSc1ncc(Cl)c(C(=O)Nc2ccc(S(=O)(=O)Nc3cc(C)nc(C)n3)cc2)n1 2888584 JCNQRDUVNUYGEC-UHFFFAOYSA-N 478.987 3.702 0 50 JHAA CCc1ccc(NC(=O)[C@@H](C(=O)Oc2ccccc2)[C@@H](C(=O)O)C(=O)Oc2ccccc2)cc1 3109894 QFRTYRGHDCTQLI-VXKWHMMOSA-N 461.470 3.716 0 50 JHAA O=C1c2ccc(-c3ccc4c(c3)C(=O)N(c3nccs3)C4=O)cc2C(=O)N1c1nccs1 3146351 QJBXKUFJYJBGIQ-UHFFFAOYSA-N 458.480 3.868 0 50 JHAA O=C(CCCCn1c(=O)c2ccccc2n(Cc2ccc(Cl)cc2)c1=O)NCc1ccco1 4119092 MFRMHZOSOVEAOH-UHFFFAOYSA-N 465.937 3.945 0 50 JHAA CCOc1nc(NC(=O)NS(=O)(=O)Oc2cc(Cl)ccc2Cl)nc(-c2ccccc2)n1 12412533 UDCZBZGFXSLJRT-UHFFFAOYSA-N 484.321 3.689 0 50 JHAA CN(C)C(=O)c1nn(Cc2ccccc2)c2c1C[C@@H](NC1CCN(Cc3ccccc3)CC1)CC2 14732437 USJZFPMKIFANFR-VWLOTQADSA-N 471.649 3.745 0 50 JHAA COc1ccc(CN2CCN(Cc3cc(OC)c(OC)c(OC)c3)CC2)cc1Br 19782039 HYRJILDJLQMSMC-UHFFFAOYSA-N 465.388 3.801 0 50 JHAA COc1ccc(NC(=O)C2CCN(C(=O)c3ncn4c3CO[C@@H](c3ccc(OC)cc3)C4)CC2)cc1 169758775 WPTGGYMYLPKEQM-XMMPIXPASA-N 490.560 3.663 0 50 JHAA O=C1[C@@H]2[C@@H](C(=O)N1c1ccccc1)N1[C@H](c3ccc(O)cc3)[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]3N1[C@@H]2c1ccc(O)cc1 239038420 DDMNJAQPCYBXCE-XBSCKGQLSA-N 586.604 3.543 0 50 JHAA O=C(CN1C(=O)[C@H]2[C@@H]3C[C@H](C[C@@H]3c3ccccc3)[C@H]2C1=O)OCC(=O)c1ccc(Br)cc1 239439247 ZQIUMJLZKOEGSC-NGJUTTHESA-N 496.357 3.600 0 50 JHAA C[C@H]1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)Nc4cccc5ncccc45)cn1c23 888103826 BUDQMGVGIIXOQY-INIZCTEOSA-N 487.535 3.646 0 50 JHAA O=C(CCCc1nc(O)c2ccccc2n1)N[C@H]1CC[C@H](CN2Cc3ccccc3C2=O)CC1 1775942512 WLGUEMKNCHEKKK-KESTWPANSA-N 458.562 3.989 0 50 JHAA O=C(CCc1n[nH]c2c1CCCC2)N1CCCOc2cccc(c2)CC[C@H]2CCCCN2C(=O)C1 1857697382 SODHQCLMFJMSBX-JOCHJYFZSA-N 478.637 3.846 0 50 JHAA Cc1ccc(C(=O)N2CCCC(=O)N3CCCC[C@@H]3CCc3cccc(c3)OCC2)c(O)n1 1857703548 MPPIFMZUXJKUCS-OAQYLSRUSA-N 451.567 3.724 0 50 JHAA O=C(CNC(=O)c1ccccc1OC(F)F)Nc1ccc2nnc(-c3ccc(F)cc3)n2c1 1875327943 QOCNRCPWCAWVPM-UHFFFAOYSA-N 455.396 3.505 0 50 JHAA COc1ccc(S(=O)(=O)N[C@@H](CCSC)C(=O)N[C@H]2C[C@H](c3ccc(Cl)cc3)C2)cc1 2325820343 PJOFCHSPZCMJAJ-MDKPJZGXSA-N 483.055 3.811 0 50 JHAA O=C(NC[C@@H]1Cc2cc(Br)ccc2O1)c1c[nH]c2ncc(Br)cc12 2325854686 QESOFPMZUVJBNO-LBPRGKRZSA-N 451.118 3.821 0 50 JHAA O=C(CN(c1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccccc1)NCc1cccnc1 879016 DLCLFGVTDACRSX-UHFFFAOYSA-N 450.347 3.900 0 50 JHAA Cn1c(CCNC(=O)c2ccc(Cl)c(Cl)c2)nnc1SCC(=O)Nc1ccccc1F 1067045 MCCWSPLHDVSFOS-UHFFFAOYSA-N 482.368 3.964 0 50 JHAA COc1cccc(N(CC(=O)NCc2ccccc2OC)S(=O)(=O)c2ccc(C)cc2)c1 1174066 PFRUWYRGKYOGET-UHFFFAOYSA-N 454.548 3.524 0 50 JHAA CCCCC(=O)O[C@]1(C(=O)CO)[C@H](C)C[C@@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C 3882053 SNHRLVCMMWUAJD-NKIFVFFGSA-N 476.585 3.637 0 50 JHAA Cc1cccc(OCC(=O)Nc2cccc(C(=O)OCc3cc(=O)n4nc(C(C)C)sc4n3)c2)c1 8607240 NDUISGYGNBMQHP-UHFFFAOYSA-N 492.557 3.957 0 50 JHAA CCc1ccc(CN2CCC([C@@]3(CC)NC(=O)N(Cc4ccc5c(c4)OCO5)C3=O)CC2)o1 12154395 YYHMHFPOKTUQRT-RUZDIDTESA-N 453.539 3.684 0 50 JHAA O=C(COc1ccccc1)NCCc1nnc2n1CCN(Cc1ccc3c(c1)Cc1ccccc1-3)CC2 12455413 LVQKHPZIZRWQTP-UHFFFAOYSA-N 493.611 3.645 0 50 JHAA CCOC(=O)[C@H]1CCCN(Cc2cc3ccc(OC)cc3n(Cc3ccccc3F)c2=O)C1 14885501 QNQCUJVZHNIBTF-FQEVSTJZSA-N 452.526 3.973 0 50 JHAA COc1ccc2c(c1)CCc1cnc(-n3ncc(C(=O)N4CCN(C5CCCCC5)CC4)c3C)nc1-2 15008768 DNVMUVDCFOGMGV-UHFFFAOYSA-N 486.620 3.835 0 50 JHAA COC(=O)c1c(S(=O)(=O)Nc2cccc(C)c2C)sc2c1CCN(C(=O)CCSC)C2 15072405 AJZLALUAUCAFOI-UHFFFAOYSA-N 482.649 3.590 0 50 JHAA CCOc1ccc2nc(N3CCC(N4CCN(C(=O)c5ccc(OC)cc5)CC4)CC3)nc(C)c2c1 55575962 CLSLAXMNJCDOIA-UHFFFAOYSA-N 489.620 3.772 0 50 JHAA CN(c1ccnc(Nc2cc(N3CCOCC3)cc(N3CCOCC3)c2)n1)c1cccc2[nH]ncc12 64527827 QLFGDTPACJHLRY-UHFFFAOYSA-N 486.580 3.538 0 50 JHAA CC1(C)OC[C@H]([C@@H]2OC(C)(C)O[C@@H]2[C@H](COC(=O)c2ccccc2)OC(=O)c2ccccc2)O1 252428081 PPDKBFYBDKHYLX-CBPXPLCBSA-N 470.518 3.741 0 50 JHAA O=C(N[C@H](Cc1c[nH]c2cc(F)ccc12)C(=O)O)[C@H]1CCCN(c2nc3ccccc3s2)C1 1875351319 RWRSRKLSNIFQKZ-VBKZILBWSA-N 466.538 3.945 0 50 JHAA CCOc1cc(CNn2cn[nH]c2=S)cc(Br)c1OCC(=O)NC1CCCCC1 679654 IEOJTRUPYKQWNJ-UHFFFAOYSA-N 484.420 3.673 0 50 JHAA COc1cccc([C@H]2NC(=S)NC(C)=C2C(=O)Nc2ccc(Br)cc2)c1OC 867224 AJGPCPWRJBDCRQ-QGZVFWFLSA-N 462.369 3.898 0 50 JHAA COC(=O)Nc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3ccccc3Br)C2)cc1 953273 WIJXTSNLYVSXCC-CQSZACIVSA-N 496.383 3.667 0 50 JHAA CCn1c(SCC(=O)Nc2ccccc2)nc2ccc(I)cc2c1=O 2883197 MOZGGUJPPYUVKX-UHFFFAOYSA-N 465.316 3.752 0 50 JHAA COc1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccc(Br)cc3)CC2)cc1OC 2998840 SOUYAPANNPSEKB-UHFFFAOYSA-N 483.384 3.506 0 50 JHAA CCOC(=O)c1oc2ccc(S(=O)(=O)n3nc(-c4cc(OC)cc(OC)c4)cc3N)cc2c1C 8603748 ICGMCIWARIDRQM-UHFFFAOYSA-N 485.518 3.618 0 50 JHAA aggregator Cc1ccc(Cl)cc1N1CCN(C(=O)CN2C(=O)CSc3c2c(C)nn3-c2ccccc2)CC1 8605859 MQSRUULPSNOQKS-UHFFFAOYSA-N 496.036 3.930 0 50 JHAA CCOC(=O)CN(C)C(=O)C1CCN(c2cccc3c2C(=O)N(C2CCCCCCC2)C3=O)CC1 11880386 CVBFGNHKVYGKEX-UHFFFAOYSA-N 483.609 3.633 0 50 JHAA Cc1ccc(C2(c3noc(CN4CCC(C(N)=O)(N5CCCCC5)CC4)n3)CCCC2)cc1 12432176 BJXNPOWUDFVZLJ-UHFFFAOYSA-N 451.615 3.544 0 50 JHAA COc1ccc(CNC(=O)c2cn(C[C@H]3CCCO3)cc(C(=O)NC3CCCCCCC3)c2=O)cc1 12455333 TYULCIWEGHIBQD-HSZRJFAPSA-N 495.620 3.809 0 50 JHAA O=C(c1cc(-c2cc[nH]n2)cc(S(=O)(=O)NC2CCCCC2)c1)N1CCOc2ccccc2C1 14747615 QFYLUWKCVJBTIP-UHFFFAOYSA-N 480.590 3.723 0 50 JHAA O=C1NCCCC[C@@H]1N(Cc1cccc(OCc2cccc(F)c2)c1)C(=O)c1cnn2cccnc12 20909340 FGQIYVNTRUFRPY-DEOSSOPVSA-N 487.535 3.759 0 50 JHAA CC(C)CCCN1C(=O)[C@]2(Cc3ccccc3N3CCN(c4ccccc4)C[C@H]32)C(=O)N=C1O 230012594 PMVUZFUMRLDTSC-HOFKKMOUSA-N 460.578 3.643 0 50 JHAA biogenic COc1ccc(N(CC(=O)Nc2ccc(F)cc2)S(=O)(=O)c2ccc(C)cc2)cc1OC 869494 ZJAAFKDXUFWFGQ-UHFFFAOYSA-N 458.511 3.985 0 50 JHAA COc1ccc(C(=O)NCc2nnc(SCC(=O)Nc3cccc(C(F)(F)F)c3)n2C)cc1 1121100 GRPDJAWGZNEARB-UHFFFAOYSA-N 479.484 3.503 0 50 JHAA CCc1ccccc1N(CC(=O)NCCSCc1c(F)cccc1Cl)S(C)(=O)=O 2817295 KPGZSUSRHROAJV-UHFFFAOYSA-N 459.008 3.857 0 50 JHAA O=C1[C@@H]2ON(c3ccccc3)[C@@H](c3ccc(F)cc3)[C@H]2C(=O)N1c1ccc(N2CCOCC2)cc1 6142240 KYAWFPFVPGVLAR-DSNGMDLFSA-N 473.504 3.713 0 50 JHAA O=C1Nc2ccccc2/C1=c1/sc2n(c1=O)[C@H](c1cccs1)C1=C(N=2)c2ccccc2CC1 8441959 LNFQOIRSFYOQCF-MBDQKHHZSA-N 467.575 3.703 0 50 JHAA O=C1CC[C@@](CCC(=O)N2CCC[C@H]2c2nc3cc(F)ccc3[nH]2)(Cc2ccc3c(c2)OCO3)N1 12150921 CHZGWHIYPIDZHT-RXFWQSSRSA-N 478.524 3.766 0 50 JHAA Cc1ncsc1CCC(=O)N1CCC([C@@]2(CCC(C)C)NC(=O)N(Cc3ccccn3)C2=O)CC1 12191652 AVSQNOQARKZBNX-AREMUKBSSA-N 497.665 3.945 0 50 JHAA Cc1ncc2c(c1CNC(=O)c1ccc3[nH]cnc3c1)CCN(C(=O)COc1ccccc1Cl)C2 12246137 FWIORRMCGMQYHF-UHFFFAOYSA-N 489.963 3.813 0 50 JHAA COc1ccc(-c2ccccc2)cc1N1C(=O)[C@@H]2C[C@H]1CN2Cc1cccn1-c1ncccn1 12326256 SBSVDRGAQROPLQ-UPVQGACJSA-N 451.530 3.933 0 50 JHAA Cc1ccc(C)c(CNc2cc(C(=O)NCCCn3ccnc3)cc(S(=O)(=O)N3CCCC3)c2)c1 14536623 NHGQPRDTOSNWQD-UHFFFAOYSA-N 495.649 3.717 0 50 JHAA COC(=O)c1ccc(CN2CCC3(CC2)C(=O)N(CCCc2cccnc2)C(=O)N3CC(C)C)cc1 14537995 IVVCQADSFDDHAZ-UHFFFAOYSA-N 492.620 3.756 0 50 JHAA CC(C)Cn1nc(C(=O)N2CCOCC2)c2c1CC[C@@H](NCc1nc(-c3ccccc3)cs1)C2 14746624 RLBCISXMIVVNJD-HXUWFJFHSA-N 479.650 3.782 0 50 JHAA CCN1CCCC[C@@H]1C(=O)N1CCC(n2nccc2NC(=O)CCCc2ccccc2)CC1 15066800 CUCISIJYGPJQNB-HSZRJFAPSA-N 451.615 3.882 0 50 JHAA O=C(COc1ccc(Cl)cc1Br)N1CCN(Cc2ccc3c(c2)OCO3)CC1 16319392 JPKVOAKIJDHEHW-UHFFFAOYSA-N 467.747 3.554 0 50 JHAA O=C(Nc1ccc(Cl)cc1C(=O)NCCN1CCOCC1)c1ccc(Cl)cc1Cl 19908657 UHGPSXSHLBRLKA-UHFFFAOYSA-N 456.757 3.961 0 50 JHAA Cc1ccc(S(=O)(=O)N2CCCN(C(=O)C34C[C@H]5C[C@@H](CC(Cl)(C5)C3)C4)CC2)cc1 222022863 QHNOXXKHYKVSMQ-WSUXWNOTSA-N 451.032 3.796 0 50 JHAA O=C(COC(=O)c1cccc(N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@H]45)[C@H]3C2=O)c1)c1ccc(Cl)cc1 239259333 ZAOVROQWEBYQRC-UCHKQQSZSA-N 461.901 3.937 0 50 JHAA C[C@@H]1N[C@]2(C(=O)N(C/C=C\c3ccccc3)c3ccccc32)[C@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]12 245238710 ZYXGJLLWVDKLSV-IFIFHHCTSA-N 463.537 3.739 0 50 JHAA O=C(c1cnn2ccccc12)N1CCCC(=O)N2CCCC[C@H]2CCc2cccc(c2)OCC1 1857706851 SVCBZPSCRLQQBG-QFIPXVFZSA-N 460.578 3.963 0 50 JHAA COc1ccc(NC(=O)c2cn(-c3ccn(C)n3)cn2)cc1OCc1ccc2ccccc2n1 1875387291 ABGGTLOULIOFPF-UHFFFAOYSA-N 454.490 3.994 0 50 JHAA COc1ccc(S(=O)(=O)N(C)CC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1OC 686839 VVAQVRMPXLVZJY-UHFFFAOYSA-N 466.865 3.635 0 50 JHAA COC(=O)c1ccccc1NC(=S)N[C@H](NC(=O)c1ccc(OC)cc1)C(Cl)(Cl)Cl 1232335 FTYOGKYRVVKJJH-KRWDZBQOSA-N 490.796 3.895 0 50 JHAA CC1=C(C(=O)OC(C)C)[C@H](c2ccc(I)cc2)N2C(=O)CCSC2=N1 2508876 XCBJKPJWCUJTTR-INIZCTEOSA-N 470.332 3.893 0 50 JHAA COc1cccc(C[C@H](C2CCN(C(=O)[C@@H]3CCCN(C)C3)CC2)N(C)Cc2ccccn2)c1 12247042 WXUHSADRCYAFFF-SHQCIBLASA-N 464.654 3.714 0 50 JHAA CC(C)Cc1cc(CN2CCC(n3nccc3NC(=O)c3ccc4c(c3)OCO4)CC2)n[nH]1 12317506 IPKJFVPSDKJWIS-UHFFFAOYSA-N 450.543 3.623 0 50 JHAA CN(Cc1cccc2ncccc12)C(=O)c1cn(C2CC2)cc(C(=O)NCc2ccccc2)c1=O 12509824 NDABWNRZTNMAIF-UHFFFAOYSA-N 466.541 3.934 0 50 JHAA CN1CCCN(C(=O)c2cc(NCc3cc4ccccc4o3)cc(S(=O)(=O)NC(C)(C)C)c2)CC1 14755173 YGZSHOVIBGYTTA-UHFFFAOYSA-N 498.649 3.899 0 50 JHAA C[C@H](CNC(=O)Cn1nc(C(F)(F)F)c2c1CCC2)Cn1nc(C(F)(F)F)cc1C1CC1 20607540 PDPDFARLHYVEFM-LLVKDONJSA-N 463.426 3.936 0 50 JHAA CN(Cc1nc2c(s1)CCCC2)C(=O)C[C@]1(c2ccccc2)CC(=O)N(Cc2ccncc2)C1=O 299771156 UCYOTIIJNLHFOO-HHHXNRCGSA-N 488.613 3.663 0 50 JHAA CCOc1cc(Br)c(CC(=O)NS(=O)(=O)c2ccc(Cl)cc2)cc1OCC 916750293 NNWWJONSKSYBNG-UHFFFAOYSA-N 476.776 3.948 0 50 JHAA O=C1CCc2cc(OC[C@H](O)CNC(=O)N[C@H](c3ccc(F)c(Cl)c3)C(F)(F)F)ccc2N1 1875326377 INQLZWIVKPBTCL-BFUOFWGJSA-N 489.853 3.706 0 50 JHAA COc1ccc([C@@H](CNC(=O)CN2CCC[C@@]3(CCN(C)C3)C2)c2c[nH]c3ccccc23)cc1 1875331945 GKGZLLHPIFMZFC-YWEHKCAJSA-N 460.622 3.842 0 50 JHAA CN(C)c1ccc(-c2nc(CC[C@@H]3CC(C)(C)CO3)n([C@@H]3CCCS(=O)(=O)C3)n2)c(F)c1 1875348888 GGQNWEVUGFTPEO-QZTJIDSGSA-N 464.607 3.648 0 50 JHAA CCOC(=O)c1ccc(NC(=O)CSc2nnc(-c3cnccn3)n2-c2ccccc2)cc1 1057934 JQHUAMGKJSGZCY-UHFFFAOYSA-N 460.519 3.632 0 50 JHAA CCOC(=O)c1c(NC(=O)Cn2cnc3ccccc3c2=O)sc(C(=O)Nc2ccccc2)c1C 1071709 RKCHLOYRBYXMLO-UHFFFAOYSA-N 490.541 3.834 0 50 JHAA O=C(COc1ccccc1F)Nc1nc(-c2ccc(S(=O)(=O)N3CCCC3)cc2)cs1 1111622 PZDDVABWZDDCJS-UHFFFAOYSA-N 461.540 3.751 0 50 JHAA COC(=O)c1ccc(NC(=O)CN(CCc2ccccc2)S(=O)(=O)c2ccc(Cl)cc2)cc1 1177448 ZQZPOMCVFRUBOI-UHFFFAOYSA-N 486.977 3.999 0 50 JHAA Cc1ccccc1OCC(=O)Oc1ccc2c(C)cc(=O)oc2c1I 1180892 GYAFSVPEZCHLDO-UHFFFAOYSA-N 450.228 3.999 0 50 JHAA COc1ccc([C@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C/c4ccc(C)cc4)c(=O)n32)cc1 1470262 UHHPZSHINQSXRR-YJADQXIJSA-N 462.571 3.504 0 50 JHAA CC(=O)Nc1ccc(CN2CCC3(CC2)C[C@@H]3C(=O)N2CCN(Cc3cccs3)CC2)cc1 12097704 LITZGCMZASUJEZ-XMMPIXPASA-N 466.651 3.653 0 50 JHAA CC(C)=CCNc1cc(C(=O)NCc2cc(C)n[nH]2)cc(S(=O)(=O)Nc2ccccc2)c1 14747682 OCOIBFAHSXBUIZ-UHFFFAOYSA-N 453.568 3.827 0 50 JHAA CC(C)(C)NC(=O)c1cn(C2CCCCC2)cc(C(=O)N2CCN(C3CCCC3)CC2)c1=O 14990975 YEXHODMMVRHCKN-UHFFFAOYSA-N 456.631 3.582 0 50 JHAA O=C(C1CCCC1)N1CCC([C@@]2(c3ccccn3)NC(=O)N(CCc3cccs3)C2=O)CC1 15071597 WKFZBFOXBNAMDF-VWLOTQADSA-N 466.607 3.562 0 50 JHAA COC(=O)c1ccc(NC(=O)/C(=C\c2ccco2)NC(=O)c2ccc(Br)o2)cc1 15768047 AZYLSGVTUHIRGN-RVDMUPIBSA-N 459.252 3.831 0 50 JHAA COc1cc(=O)n2c(c1C(=O)N(C)[C@H](C)c1ccco1)CCN(Cc1ccc(C)c(C)c1)CC2 19740372 AAAZJUSBAJVANU-HXUWFJFHSA-N 463.578 3.958 0 50 JHAA CC[C@H](C)n1cc(C(=O)N2CCCCCC2)c(=O)c(C(=O)N2CCN(Cc3cccs3)CC2)c1 20212510 PCQLWLIAJKKTCO-FQEVSTJZSA-N 484.666 3.855 0 50 JHAA O=C(CCCCc1ccccc1)N1CCOc2ccc(CN3CCN(c4ncccn4)CC3)cc2C1 20912891 LIMCREVCZWTAMW-UHFFFAOYSA-N 485.632 3.933 0 50 JHAA COc1ccccc1[C@H]1CN(CCNC(=O)[C@@H](c2cccnc2)N2CCCC2)Cc2ccccc2O1 39413208 SLJCRELKIUPRBY-VSGBNLITSA-N 486.616 3.979 0 50 JHAA CN(Cc1ccon1)C(=O)[C@@H]1C[C@@H](Sc2nccn2C)CN1Cc1ccc(C(F)(F)F)cc1 64131768 SBUBCQRPFQFAFQ-MOPGFXCFSA-N 479.528 3.821 0 50 JHAA Cc1ccc(C)c(C(=O)COC(=O)c2ccccc2N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@@H]45)[C@H]3C2=O)c1 239433936 YTYVWKQNBOUIQA-ACAUBTHISA-N 455.510 3.901 0 50 JHAA CO[C@@H]1[C@H](OC(=O)/C=C/C=C/C=C/C=C/C(=O)O)CC[C@]2(CO2)[C@@H]1[C@@]1(C)O[C@H]1CC=C(C)C 253387502 NGGMYCMLYOUNGM-NWDUNNCCSA-N 458.551 3.915 0 50 JHAA biogenic,in-vitro CCOc1cc2c(cc1[C@@H]1C[C@@H]1C(=O)OCC(=O)c1ccc3c(c1)NC(=O)[C@H](C)O3)O[C@H](C)C2 730650591 IWLBUWLMCAFWKP-BDFQZXNOSA-N 465.502 3.658 0 50 JHAA C[C@@]1(c2cccc(CNC(=O)N3CCC(c4nc5cc(Cl)ccc5o4)CC3)c2)NC(=O)NC1=O 1338275493 CKTSXRDDVNHTGB-DEOSSOPVSA-N 481.940 3.625 0 50 JHAA Cc1[nH]c(-c2ccc(F)cc2)nc1C(=O)N1CCCCN2CCCC[C@H]2CC(=O)NCCC1 2100533619 BCYNHOPWGCSOLE-NRFANRHFSA-N 455.578 3.511 0 50 JHAA O=C(NCc1ccco1)/C(=C\c1ccco1)NC(=O)c1ccccc1I 1161130 CIPJDTLXKAMVRV-GZTJUZNOSA-N 462.243 3.565 0 50 JHAA Cc1ccc(C)c(N(CC(=O)NCc2ccc3c(c2)OCO3)S(=O)(=O)c2ccccc2)c1 2850848 CKYZKORHMZHNOI-UHFFFAOYSA-N 452.532 3.544 0 50 JHAA COC(=O)c1ccc(NC(=O)CN(c2cc(C(F)(F)F)ccc2Cl)S(C)(=O)=O)cc1 2851375 JEQWKQDVQFCQCD-UHFFFAOYSA-N 464.849 3.550 0 50 JHAA Cc1cc(C)cc(N([C@H](C)C(=O)Nc2ccc(I)cc2)S(C)(=O)=O)c1 2872349 IJBSHKPMMWFWNG-CQSZACIVSA-N 472.348 3.701 0 50 JHAA Cc1cnc(-n2ncc(C(=O)N3CCN(c4ccccc4O)CC3)c2C)nc1-c1ccc(F)cc1 11782425 VZZZLIXBYLAUJJ-UHFFFAOYSA-N 472.524 3.753 0 50 JHAA O=C(c1ccccc1F)N1CCC([C@]2(c3cccnc3)NC(=O)N(CCc3cccs3)C2=O)CC1 11912962 WCEDRCFNWZODBK-AREMUKBSSA-N 492.576 3.824 0 50 JHAA COCCN1C(=O)N[C@](Cc2cccc(OC)c2)(C2CCN(C[C@H](C)c3ccccc3)CC2)C1=O 12038109 UWGPBFWTGNLDCT-RBTNQOKQSA-N 479.621 3.690 0 50 JHAA O=C(c1cccc(F)c1)N1CCC([C@]2(c3cccnc3)NC(=O)N(Cc3ccsc3)C2=O)CC1 12191361 BHDFSCHTXQXYJA-RUZDIDTESA-N 478.549 3.782 0 50 JHAA Cc1ccc(OCC(=O)Nc2cccc(-c3nc(CNC(=O)c4cc[n+]([O-])cc4)c(C)o3)c2)cc1 15008826 GBSFAAQQKLPUNK-UHFFFAOYSA-N 472.501 3.539 0 50 JHAA Cc1c(C(=O)N[C@H]2CC[C@@H](n3cc(C(=O)N4CCCC4)nn3)CC2)[nH]c2ccc(Cl)cc12 244811516 SEHCLNNBFKOEBO-CALCHBBNSA-N 454.962 3.871 0 50 JHAA Cc1cccc(COc2ccc(NC(=O)N3CCN(CCNC(=O)C4CCC4)CC3)c(C)c2)c1 1875256698 HGPMZGLXECDSMW-UHFFFAOYSA-N 464.610 3.948 0 50 JHAA COc1ccc(NC(=O)N[C@@H]2CCCN(c3ccccc3Cl)C2=O)cc1-n1nnnc1C1CC1 1875303837 PPTOTKJGQCJOTI-QGZVFWFLSA-N 481.944 3.519 0 50 JHAA O=C(NC[C@H]1CCCCN1)c1sccc1S(=O)(=O)N1Cc2ccccc2[C@@H](c2ccccc2)C1 1875305637 WGNBWVRQLDHPCD-FYYLOGMGSA-N 495.670 3.956 0 50 JHAA CC(C)c1c(NC(=O)[C@@H]2CCCN(C(=O)COc3ccccc3)C2)c(=O)n(-c2ccccc2)n1C 2325850790 HWGOYLPAPKHASF-HXUWFJFHSA-N 476.577 3.556 0 50 JHAA COc1ccc(NC(=O)C[C@@H]2C(=O)N(c3ccc(F)cc3)C(=S)N2Cc2ccco2)cc1 1297214 OZDKJXVTEHPXMH-HXUWFJFHSA-N 453.495 3.958 0 50 JHAA CCOC(=O)c1c(NC(=O)CSc2nc(=O)c3c4c(sc3[nH]2)CCC4)sc2c1CCC2 8766467 ZNLZMZVRGWEHJW-UHFFFAOYSA-N 475.617 3.931 0 50 JHAA COC(=O)c1c(S(=O)(=O)NCc2ccccc2)sc2c1CCN(C(=O)c1ccc(C)cc1)C2 11999306 LOFLWCNKLFHHPH-UHFFFAOYSA-N 484.599 3.520 0 50 JHAA Cc1csc(CN2C(=O)c3cccc(N4CCC[C@@H](C(=O)N5CCC[C@@H](C)C5)C4)c3C2=O)n1 12151652 CPOWLVUFAQJCGX-SJLPKXTDSA-N 466.607 3.723 0 50 JHAA COc1cccc(C[C@H](C2CCN(C(=O)c3ccccc3C)CC2)N(C)C(=O)c2ccn(C)n2)c1 14881683 UEBMTECIVODSIK-AREMUKBSSA-N 474.605 3.973 0 50 JHAA CCN(CC)C(=O)c1sc(NC(=S)NCCc2ccc(OC)c(OC)c2)c(C(=O)OC)c1C 16345692 IWMYAQSGQQQTKB-UHFFFAOYSA-N 493.651 3.871 0 50 JHAA COc1cc(NC(=O)c2cc3n(n2)C[C@@H](c2ccc4c(c2)OCO4)OC3)c(OC)cc1Cl 169759848 ZOQAYCORSPQBOV-NRFANRHFSA-N 457.870 3.806 0 50 JHAA COc1ccc([C@@H]2C[C@H](c3ccc(OC)cc3)n3nc(N4C(=O)[C@@H]5CC=CC[C@H]5C4=O)nc3N2)cc1 248184735 GVTLANPTDJRFMC-BXXSPATCSA-N 485.544 3.897 0 50 JHAA COc1ccc2[nH]c3c(c2c1)CCC[C@@H]3NC(=O)CN1C=Cc2cc(OC)c(OC)cc2CC1=O 253414101 WMBNMVLHAXSYLQ-QFIPXVFZSA-N 475.545 3.743 0 50 JHAA biogenic COCCCN(C[C@@H]1CCCN2CCCC[C@H]12)C(=O)Cn1ccc2c(NC(C)=O)cccc21 409414229 IQPIJNXNIIFMGY-XUZZJYLKSA-N 454.615 3.729 0 50 JHAA biogenic CCN1CCN(Cc2ccc(CNC(=O)c3cccnc3Nc3ccccc3OC)cc2)CC1 1290921219 VRQIYXGCHCVNAE-UHFFFAOYSA-N 459.594 3.901 0 50 JHAA CO[C@@H](C)c1nc(C)c(C(=O)N2CCC[C@@H](NC(=O)COc3ccsc3Cl)C2)s1 2325828717 PGNFHSPIAINKCD-QWHCGFSZSA-N 458.005 3.674 0 50 JHAA COc1ccc(N(C[C@@H](O)Cn2c(C)nc3ccccc32)S(=O)(=O)c2ccc(C)cc2)cc1 895688 DINSBPGJMCGVAB-NRFANRHFSA-N 465.575 3.918 0 50 JHAA CCOc1ccc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3ccc(OC)c(OC)c3)cc2)cc1 1138787 DEABMMHNZGUHTK-UHFFFAOYSA-N 492.575 3.704 0 50 JHAA COC(=O)c1ccccc1NC(=S)N[C@@H](NC(=O)c1ccccc1OC)C(Cl)(Cl)Cl 3106158 LCITXRZQJHQKPY-QGZVFWFLSA-N 490.796 3.895 0 50 JHAA Cc1c(C(=O)N2CCC(Cc3ccccc3)CC2)sc2ncnc(NC[C@H]3CCS(=O)(=O)C3)c12 12021021 KKAIALYLPBKOMH-HXUWFJFHSA-N 498.674 3.941 0 50 JHAA CC[C@@H](NC(=O)C1CCN(c2nc(C)c3ccc(S(C)(=O)=O)cc3n2)CC1)c1cccs1 12054539 GTHZWJFGHUGAMD-LJQANCHMSA-N 472.636 3.887 0 50 JHAA COc1cc(OC)cc(C(=O)NCc2nnc(SCc3ccncc3)n2Cc2ccccc2)c1 12151686 RNEPLNQIUDYRBV-UHFFFAOYSA-N 475.574 3.961 0 50 JHAA COCCCN1C(=O)C[C@@](CC(=O)N2CCC[C@@H](c3ccccc3)C2)(c2ccccc2OC)C1=O 12159164 YDFOCZIDOOVZTH-DFHRPNOPSA-N 478.589 3.525 0 50 JHAA COc1ccc(CN2C[C@@H](OCc3ccccc3F)CN(C(=O)c3csc(C)n3)CC2=O)cc1 14542773 PAPLGLXKWSYXNW-OAQYLSRUSA-N 483.565 3.669 0 50 JHAA COc1ccc(CCNC(=O)c2cc(-c3cccc4cccnc34)cc(-n3cnnn3)c2)cc1OC 14879696 JAMOWNSGNPBZRO-UHFFFAOYSA-N 480.528 3.867 0 50 JHAA CC[C@@H](NC(=O)c1cc(NS(=O)(=O)N(C)C)cc2nc(CC(C)C)n(C)c12)c1cccs1 14977272 OZDPBGLAKGIZFK-QGZVFWFLSA-N 477.656 3.933 0 50 JHAA COCCN1C(=O)N[C@@](Cc2ccccc2Cl)(C2CCN(C(=O)c3ccc(F)cc3)CC2)C1=O 14988176 XNGXMYYDIYJSSQ-VWLOTQADSA-N 487.959 3.511 0 50 JHAA Cc1cc(Cl)c(S(=O)(=O)N[C@@H](C(=O)O)c2ccccc2)cc1OCC(=O)NC1CCCCC1 16320078 HTNAGAAQUNUKJM-JOCHJYFZSA-N 494.997 3.580 0 50 JHAA CCOc1ccccc1/C=c1/sc2n(c1=O)[C@H](c1cccs1)C(C(=O)OC(C)C)=C(C)N=2 16699964 OSOVSCXENJIAIN-UBXANZILSA-N 468.600 3.647 0 50 JHAA COCCNC(=O)[C@@H]1C[C@H](NCc2ccccc2C(F)(F)F)CN1Cc1ccc(Cl)cc1 23362487 JANXLMITUDACJN-FPOVZHCZSA-N 469.935 3.854 0 50 JHAA Cn1cc(-c2nc(CC3CCN(CC(F)(F)F)CC3)n(CC(C)(C)NC(=O)OC(C)(C)C)n2)cn1 1875347195 KLIODJXLKDYCKR-UHFFFAOYSA-N 499.582 3.799 0 50 JHAA O=C(N[C@@H]1CN(C(=O)[C@@H]2CC[C@@H]3CCC(=O)N23)[C@H]2CCCC[C@@H]12)c1cc(Cl)c(Cl)s1 2325842681 FJRLZPSTDQULDO-CQOGHXNDSA-N 470.422 3.708 0 50 JHAA CCOC(=O)COc1ccc2c(=O)c(-c3ccc(OC)c(OC)c3)c(C(=O)OCC)oc2c1 1133095 FRBVOICDUKNGIZ-UHFFFAOYSA-N 456.447 3.596 0 50 JHAA biogenic CN(CCCC(=O)Nc1ccccc1I)S(=O)(=O)c1ccc(Cl)cc1 2690156 MSEZMBAFCWGPTC-UHFFFAOYSA-N 492.766 3.984 0 50 JHAA CCOc1ccc(-n2c(SCC(=O)Nc3ccc(C(N)=O)cc3)nnc2-c2ccccn2)cc1 2865795 VAFLVLXDVLKNBO-UHFFFAOYSA-N 474.546 3.558 0 50 JHAA CC[C@@]1(C2CCN(Cc3cc(F)cc(F)c3)CC2)NC(=O)N(Cc2ccc3c(c2)OCO3)C1=O 11784062 STOBSERJRRFETF-VWLOTQADSA-N 471.504 3.806 0 50 JHAA COc1cccc(CN2C(=O)N[C@](C)(C3CCN(C(=O)/C=C/c4cccc(F)c4)CC3)C2=O)c1OC 11814393 LSIPNXRLSFKKDW-JZILDOMLSA-N 495.551 3.605 0 50 JHAA COc1cc(CN(Cc2cccnc2)C(=O)c2[nH]nc3c2CCCC3)ccc1O[C@@H]1CCOC1 11912206 GAQCMQTZYHMXFR-HXUWFJFHSA-N 462.550 3.702 0 50 JHAA CC(C)Cc1cc(C(=O)N2CCC(CCC(=O)N3CCN(c4ccccc4)CC3)CC2)[nH]n1 11935759 VPJDOBNASSPKQK-UHFFFAOYSA-N 451.615 3.589 0 50 JHAA Cc1cc(C(=O)N2CCC([C@]3(c4cccnc4)NC(=O)N(Cc4ccc(F)cc4)C3=O)CC2)c(C)o1 12247525 KSCVDTWNIKDLAP-HHHXNRCGSA-N 490.535 3.930 0 50 JHAA COc1ccc(NC(=O)[C@@H]2CC23CCN(C(=O)[C@@H]2Cc4ccccc4CN2C)CC3)cc1Cl 12279416 SHYMECZAQWUANG-UNMCSNQZSA-N 467.997 3.973 0 50 JHAA O=C(Nc1ccc(F)c(F)c1)[C@@H]1CC12CCN(C(=O)c1ccc(N3CCOCC3)cc1)CC2 12510423 JHNMDFXULHWWBF-FQEVSTJZSA-N 455.505 3.682 0 50 JHAA COc1cccc(Cn2nc(C(=O)N3CCC[C@@H](O)C3)c3c2CCN(CCCc2ccccc2)C3)c1 14535840 LPQKFZRFDZGOIE-XMMPIXPASA-N 488.632 3.528 0 50 JHAA Cc1nn(C)c(Cl)c1S(=O)(=O)NCc1nc(NCc2ccccc2F)c2cccc(C)c2n1 14969008 VDMNXHSYCXUMOZ-UHFFFAOYSA-N 488.976 3.863 0 50 JHAA O=C(CSc1nnc(-c2ccc3c(c2)OCO3)n1C[C@@H]1CCCO1)Nc1ccc(F)cc1 20478451 MQPZYBFKWDDEQG-KRWDZBQOSA-N 456.499 3.723 0 50 JHAA CC[C@H](C)NC(=O)[C@H](NC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@@H]2c3ccccc3C(=O)N12)C(C)C 252570811 XHQQIGWWFXMFSA-SBGYWMCSSA-N 472.589 3.693 0 50 JHAA COc1ccc(CCNC(=O)C[C@@H](c2cc(OC)c(OC)c(OC)c2)c2c(O)cc(C)oc2=O)cc1 253471131 MEKGFZXVUIHEBK-FQEVSTJZSA-N 497.544 3.569 0 50 JHAA O=C(C[C@H](c1cccc2ccccc12)n1cccc1)N1CCCN(S(=O)(=O)N2CCCCC2)CC1 263587368 GBSUFDZWWUMQHK-AREMUKBSSA-N 494.661 3.886 0 50 JHAA Cc1ccc([C@H](OC[C@@H](O)CN(C)[C@H](C)c2ccc(S(N)(=O)=O)cc2)c2ccccc2)cc1 680870076 RSZHFVCZFNRGNA-UGIARPQZSA-N 468.619 3.802 0 50 JHAA O=C(N[C@H](Cc1c[nH]c2ccccc12)C(=O)NC[C@@H](O)c1ccco1)c1ccc(Cl)cc1 915075283 IUFGRQPZBLWPLJ-NHCUHLMSSA-N 451.910 3.605 0 50 JHAA COc1ccc([C@H](CC(=O)NCC(=O)Nc2nc(C)cs2)c2ccc3cccnc3c2O)cc1 1857526963 ZFFUQXOCJMEHOE-FQEVSTJZSA-N 476.558 3.991 0 50 JHAA COc1cc(C(=O)N2CCCC(=O)N3CCCC[C@H]3CCc3cccc(c3)OCC2)ccn1 1857699347 NKZVTHJROQKEGW-QFIPXVFZSA-N 451.567 3.719 0 50 JHAA CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1cc(Br)c(OC)c(OC)c1 628525 ZBSMFGFBNBKLSU-UHFFFAOYSA-N 468.344 3.827 0 50 JHAA Cc1nn(Cc2ccc(C(=O)Nc3sc4c(c3C(N)=O)CCC4)o2)c(C)c1Br 2781908 ZYPIQCIGJRKTAG-UHFFFAOYSA-N 463.357 3.805 0 50 JHAA CC(C)OCCCNC(=O)c1cn(Cc2ccccn2)cc(C(=O)NC2CCCCCCC2)c1=O 11982524 PMXZRNGPDIIBDB-UHFFFAOYSA-N 482.625 3.679 0 50 JHAA CCC[C@@]1(C2CCN(C(=O)c3cc(C(C)C)n[nH]3)CC2)NC(=O)N(CCc2cccs2)C1=O 12099991 BBOISZLBFLPTFF-DEOSSOPVSA-N 471.627 3.780 0 50 JHAA Cc1ccc(CNC(=O)c2cn(CCc3ccccn3)cc(C(=O)N3CCCC[C@@H]3C)c2=O)cc1 12213668 RATJYNQJKMIYMY-NRFANRHFSA-N 472.589 3.739 0 50 JHAA COCC(=O)Nc1cc(C(=O)N[C@H](c2ccco2)C(F)(F)F)c2c(c1)nc(-c1ccncc1)n2C 12242379 TZNWGAFIMMIZKY-HXUWFJFHSA-N 487.438 3.847 0 50 JHAA CCn1nc(C(=O)N2CCN(c3ccccc3)CC2)c2c1CCN(C(=O)[C@H](C)c1ccccc1)C2 14539149 JFBVNZURDHNISZ-OAQYLSRUSA-N 471.605 3.554 0 50 JHAA O=C1N(Cc2cccnc2)C(=O)C2(CCN(Cc3ccccn3)CC2)N1CCc1ccccc1 14733698 FLDMJTZQWYRQGJ-UHFFFAOYSA-N 455.562 3.518 0 50 JHAA O=C(N[C@@H](CCCCNC(=O)c1cccnc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 15721396 CRRQIRUSEYKWPF-DEOSSOPVSA-N 473.529 3.974 0 50 JHAA in-vitro COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(OC)c(OC)c2)c2ccc(F)cc2)cc1 16217273 FJYDYGJTCZCGID-UHFFFAOYSA-N 474.510 3.686 0 50 JHAA Cc1ccc(S(=O)(=O)N2CCN(C[C@@H](O)COc3ccc4ccccc4c3Cl)CC2)c(C)c1 19879906 ZKXOUKXIPKSECW-OAQYLSRUSA-N 489.037 3.856 0 50 JHAA O=C(Nc1ccc(Cl)cc1)[C@@H]1[C@@H]2C(=O)N(c3ccc(Cl)cc3Cl)C(=O)[C@H]2[C@H]2C=CC=NN12 253487999 VJHOKVMYCNDOMR-HCXYKTFWSA-N 489.746 4.000 0 50 JHAA C[C@H](C(=O)NC[C@@H](NC(=O)[C@@H](C)n1cc(Cl)cn1)c1ccc2ccccc2c1)c1cnn(C)c1 1875340929 ZRERGMVKWSIJBV-YGKZAACZSA-N 478.984 3.762 0 50 JHAA Cc1nn(C)c2c1N(S(=O)(=O)c1cc(Br)cc(C(F)(F)F)c1)CCS2 2325827843 RQRFIZFTAGRAHM-UHFFFAOYSA-N 456.309 3.811 0 50 JHAA Cc1[nH][nH]c(=NC(=O)c2cccc(C(=O)N(C)CC(C)C)n2)c1-c1ccc(Br)cc1 2325839993 LEIIUCKHPAUNOF-UHFFFAOYSA-N 470.371 3.945 0 50 JHAA CS(=O)(=O)N(Cc1ccc(Cl)cc1)c1ccc(C(=O)Nc2ccc(C(N)=O)cc2)cc1 880313 FNCUPCPTHAUCSS-UHFFFAOYSA-N 457.939 3.657 0 50 JHAA COC(=O)c1ccc(Cl)c(NC(=O)CSc2nnc(-c3cc(OC)cc(OC)c3)o2)c1 1064687 MDKRNEYPTRCPDN-UHFFFAOYSA-N 463.899 3.925 0 50 JHAA O=C(CCN1CCCCC1)NCC(=O)Nc1ccc(Br)cc1C(=O)c1ccccc1 8672783 RCSIUZXVUIUIIJ-UHFFFAOYSA-N 472.383 3.611 0 50 JHAA O=C(COc1ccc(Cl)cc1)N1CCC2(CC1)C[C@@H]2C(=O)N1CCN(c2ccccc2)CC1 11880729 CXHNTZSIJPNUNB-HSZRJFAPSA-N 467.997 3.696 0 50 JHAA COC(=O)c1c(OCc2cccnc2)cc(=O)n2c1CCN(C(=O)c1ccc(C(C)(C)C)cc1)CC2 11970491 VBPRJFUUBJYYFW-UHFFFAOYSA-N 489.572 3.605 0 50 JHAA O=C(c1ccsc1)N1CCC([C@]2(Cc3ccccc3)NC(=O)N(Cc3cccnc3)C2=O)CC1 12027883 WMXRJBLBFSVQAQ-SANMLTNESA-N 474.586 3.729 0 50 JHAA COc1cccc(C[C@@]2(C3CCN(C/C=C/c4ccccc4OC)CC3)NC(=O)N(C)C2=O)c1 12035464 OJZAUHXTYYRFKN-VBIRRTOMSA-N 463.578 3.592 0 50 JHAA O=C(Cn1cc(NC(=O)CCOc2ccccc2)cn1)NCc1csc(Cc2ccccc2)n1 12278744 IBSWVTJZHJOSRK-UHFFFAOYSA-N 475.574 3.654 0 50 JHAA COc1ccc(S(=O)(=O)N(CC(=O)NCCc2ccccc2)c2ccc(C)cc2)cc1OC 13389038 LMFKLFJBVBEMSC-UHFFFAOYSA-N 468.575 3.566 0 50 JHAA COc1ccc(CCn2nc(C(=O)NC3CC3)c3c2CCN(Cc2c(F)cccc2F)C3)cc1 14533165 MZXSIPZNRROFBR-UHFFFAOYSA-N 466.532 3.863 0 50 JHAA COc1ccc(CCN2C(=O)N(C)C(=O)C23CCN(Cc2c[nH]nc2-c2ccccc2)CC3)cc1 14754259 LTMJUDFUTKONON-UHFFFAOYSA-N 473.577 3.557 0 50 JHAA COC(=O)[C@@H](NC(=O)c1cc(NC(C)=O)c2c(c1)ncn2Cc1ccc(F)cc1)c1ccccc1 14889061 ZCMOQUBQMAROAV-QHCPKHFHSA-N 474.492 3.826 0 50 JHAA O=C1c2cccc(N3CCN(Cc4ccccc4F)CC3)c2C(=O)N1C[C@@H]1COc2ccccc2O1 15069392 JVZQIPQAPJVXQX-HXUWFJFHSA-N 487.531 3.584 0 50 JHAA C[C@@H](C(=O)OCC(=O)c1ccc(F)cc1)N1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O 18061278 MSAZDZBIZLUYOL-NZJUZQPCSA-N 483.495 3.832 0 50 JHAA C[C@@H](CNC(=O)Cn1nc(C(F)(F)F)c2c1CCC2)Cn1nc(C(F)(F)F)cc1C1CC1 20607539 PDPDFARLHYVEFM-NSHDSACASA-N 463.426 3.936 0 50 JHAA Cc1c(/C=C2\C(=O)NN(c3cc(Cl)cc(Cl)c3)C2=O)c(=O)n2c([nH]c3ccccc32)c1C#N 136103248 XMZMHEHEXCRMBK-CXUHLZMHSA-N 478.295 3.729 0 50 JHAA CN(C)S(=O)(=O)c1cccc(-c2nnc([C@@]3(C)CCCCN3C(=O)OC(C)(C)C)o2)c1 170618884 VEZLVDDMEBIQDN-OAQYLSRUSA-N 450.561 3.623 0 50 JHAA O=C1[C@@H]2[C@H](C(=O)N1c1ccc(F)cc1)[C@H]1C[C@@H]2[C@@H]2[C@@H](c3ccccc3O)c3sc(=O)[nH]c3S[C@@H]12 238881700 BBNFSWHWBFQHPY-UZSJBGNBSA-N 494.569 3.959 0 50 JHAA O=C(COC(=O)[C@H](Cc1ccccc1)N1C(=O)[C@H]2[C@H]3C=C[C@H]([C@H]2C1=O)[C@@H]1C[C@@H]31)c1ccc(Br)cc1 239302492 FITCIPJZJXFNSV-VRBHOOSESA-N 534.406 3.839 0 50 JHAA CC(=O)[C@@H]1[C@H](C(=O)c2cccnc2)[C@@]2(C(=O)Nc3ccccc32)[C@H]2C=Cc3cc(F)ccc3N12 245310698 KAEOTRDEZHXOGW-UDFVPUEDSA-N 453.473 3.783 0 50 JHAA COc1ccc([C@H](CC(=O)N[C@@H]2CCc3ccccc3NC2=O)c2cc3c(cc2O)OCO3)cc1 824654569 NGIAZJMNMQPBHR-SIKLNZKXSA-N 474.513 3.721 0 50 JHAA biogenic O=C(Cc1ccc(-n2cccc2)cc1)NS(=O)(=O)c1c(F)cc(Br)cc1F 1875350500 POFABZOVYYFGEQ-UHFFFAOYSA-N 455.280 3.566 0 50 JHAA O=C(C[C@@H](O)c1ccc(Cl)cc1)NC1CCN(C(=O)C[C@@H](O)c2ccc(Cl)cc2)CC1 1875379756 WGQGACTWZSULID-NHCUHLMSSA-N 465.377 3.648 0 50 JHAA CS(C)(=O)=Nc1ccnc(C(=O)N[C@H](Cc2ccc(F)cc2)[C@H]2COc3ccccc3O2)c1 2325862106 JNGHSVIJQIIBME-AUSIDOKSSA-N 469.538 3.761 0 50 JHAA CC(=O)c1cccc(N(CC(=O)N(Cc2ccccc2)Cc2ccccc2)S(C)(=O)=O)c1 1111100 UFASRWIIYSUPDM-UHFFFAOYSA-N 450.560 3.884 0 50 JHAA COC(=O)c1cc(CNC(=O)CSc2nc(C)cs2)cc(NC(=O)c2ccccc2OC)c1 12099199 LHFBFYSYHYQXCV-UHFFFAOYSA-N 485.587 3.908 0 50 JHAA CN1C(=O)C[C@](CC(=O)N2CCCC[C@H]2c2nccn2C)(c2ccc(-c3ccccc3)cc2)C1=O 12150883 FFHKTSZCRLRIKF-FIPFOOKPSA-N 470.573 3.858 0 50 JHAA C[C@H](CNC(=O)c1cn(C)c2ccccc2c1=O)Oc1cccc(CN(C)Cc2cscn2)c1 12450729 HTSFLQAZDFWNCG-GOSISDBHSA-N 476.602 3.824 0 50 JHAA CCCn1nc(C(=O)N2CCSCC2)c2c1CC[C@H](N1CCN(c3ccccc3OCC)CC1)C2 14542222 PSMCQCUFJHEMRU-NRFANRHFSA-N 497.709 3.560 0 50 JHAA COc1cccc(CO[C@@H]2CN(CCc3ccccc3)C(=O)CN(C(=O)CCc3ccncc3)C2)c1 14748747 JPIKSPIIZBHWIL-HHHXNRCGSA-N 487.600 3.522 0 50 JHAA Cc1ccc(-n2nc3c(=O)n(CCCC(=O)NCCc4ccccc4C)nc(C)c3c2C)cc1 15942935 MDCJREYYACNQOT-UHFFFAOYSA-N 457.578 3.955 0 50 JHAA CN(c1ccccc1)c1ccc(CN2CCc3nnc(CNC(=O)Cc4ccccc4)n3CC2)cc1 20992417 NBZLZXKHZPHPCW-UHFFFAOYSA-N 480.616 3.963 0 50 JHAA COC(=O)[C@@H]1C[C@@H](NC(=O)c2ccccc2C(F)(F)F)CN1Cc1cc(C)c(OC)cc1C 55131829 CIFAWTGFNHPWRU-XLIONFOSSA-N 464.484 3.877 0 50 JHAA O=C1N/C(=C\c2ncc(C(F)(F)F)cc2Cl)C(=O)N1S(=O)(=O)c1ccc(Cl)cc1 261494996 CAEVDDYADMSFCZ-MLPAPPSSSA-N 466.224 3.689 0 50 JHAA Cc1ccc(C(=O)NC(=S)Nc2ccc(S(=O)(=O)NC(C)C)cc2)cc1Br 1079389 ZVFNKCYJCGFAHF-UHFFFAOYSA-N 470.414 3.571 0 50 JHAA O=C(Nc1ccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCOCC3)c2)cc1)c1ccccc1 1195920 KVACMQHGMIJKAR-UHFFFAOYSA-N 499.976 3.866 0 50 JHAA O=C(CSc1ccccn1)Nc1cc(NC(=O)CSc2ccccn2)cc(C(=O)O)c1 2746966 KPMSMZJCXLMOBY-UHFFFAOYSA-N 454.533 3.636 0 50 JHAA CCn1c(SCC(=O)Nc2cc(C)ccc2OC)nnc1[C@H](C)NC(=O)c1ccccc1F 2884168 QZKKCTJITDQXME-HNNXBMFYSA-N 471.558 3.976 0 50 JHAA COc1ccccc1N1CCN(C(=O)c2cn(C3CCCC3)cc(C(=O)NCCC(C)C)c2=O)CC1 11786189 RCDGABFGRMOBEX-UHFFFAOYSA-N 494.636 3.710 0 50 JHAA COc1ccc(F)c(C[C@]2(CCC(=O)N3CCCN(Cc4ccccc4F)CC3)CCC(=O)N2)c1 11872830 REHWJZAJIFEIIG-HHHXNRCGSA-N 485.575 3.679 0 50 JHAA CCOC(=O)N1CCC(NC(=O)[C@H]2CC23CCN(C(=O)C2(c4ccc(Cl)cc4)CC2)CC3)CC1 12193834 AGJXVTOETIMQNR-OAQYLSRUSA-N 488.028 3.737 0 50 JHAA COC(=O)[C@@H]1CCCN1C(=O)c1sc2ncnc(NCCc3c[nH]c4ccccc34)c2c1C 14978582 NGYFLCBWUVAVSF-SFHVURJKSA-N 463.563 3.913 0 50 JHAA Cc1cnc(SCc2cccnc2)nc1[C@H]1CCCN(C(=O)Cn2c(=O)oc3ccccc32)C1 14981387 MPHKDRDDIFAHBJ-IBGZPJMESA-N 475.574 3.786 0 50 JHAA COC(=O)c1c(S(=O)(=O)Nc2cccc(C)c2C)sc2c1CCN(C(=O)C1(C)CC1)C2 14982712 KXVGCSDRGQZWJG-UHFFFAOYSA-N 462.593 3.637 0 50 JHAA CC(=O)Nc1cc(C(=O)NCC2(N3CCOCC3)CCCC2)cc2ncn(Cc3ccc(F)cc3)c12 15068027 YMWYSRZOHHEDFR-UHFFFAOYSA-N 493.583 3.557 0 50 JHAA CCOC(=O)[C@H](C)[C@H]1c2cc(Br)ccc2OC(=O)[C@@H]1C(=O)NCc1ccccc1 16286487 YVVFLOCXHXSUQX-VMDGZTHMSA-N 460.324 3.584 0 50 JHAA Cc1ccc(Cl)c(O[C@H](C)C(=O)N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)c1 20357253 ISIMEGPJMFRENH-OAHLLOKOSA-N 457.379 3.602 0 50 JHAA Cc1cc(C)cc(C(=O)N[C@H](CC(C)C)c2nnc3n2CCN(Cc2ccc(CO)o2)CC3)c1 20601706 ZWLTZDHQWYPZLM-HSZRJFAPSA-N 465.598 3.556 0 50 JHAA COc1cc(C(=O)N(C(=O)c2cc(OC)c(OC)c(OC)c2)c2ncccc2C)cc(OC)c1OC 71770275 CSDSPTSPRFSOST-UHFFFAOYSA-N 496.516 3.929 0 50 JHAA Cc1ccccc1N1CCN(C(=O)c2ccc(Cn3ccn4nc5c(c4c3=O)CCCC5)cc2)CC1 169779627 RWWAKXHBNDBPRP-UHFFFAOYSA-N 481.600 3.694 0 50 JHAA O=C(NCc1ccccc1)[C@@H](c1ccccc1)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 225495248 XXJCEVHJSXVDAZ-XMMPIXPASA-N 484.021 3.704 0 50 JHAA O=C(COC(=O)[C@H](CCCCN1C(=O)[C@@H]2[C@H]3CC[C@@H](C3)[C@H]2C1=O)N1C(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@H]2C1=O)c1ccc(Br)cc1 239306094 GKANYFALVRAENL-FGLODJBASA-N 639.543 3.776 0 50 JHAA C[C@@H](CNC(=O)N=c1nc([C@H]2CCCN(C(=O)OC(C)(C)C)C2)[nH]n1C)Oc1ccccc1Cl 1875323414 HRBOUDKYHDEKNL-HOTGVXAUSA-N 493.008 3.594 0 50 JHAA Cc1nn(Cc2ccccc2)c(C)c1[C@@H]1COCCN1C(=O)c1cc2c(cc1Cl)NC(=O)CO2 1875347902 YMYXXIPYCRLABH-NRFANRHFSA-N 480.952 3.746 0 50 JHAA COc1ccc2c(C)c(C(=O)N3CCCCN4CCCC[C@H]4CC(=O)NCCC3)oc2c1OC 2100534062 RVAMGVVHWYPNHK-IBGZPJMESA-N 471.598 3.745 0 50 JHAA Cn1c(=O)c2c3c(sc2n2c(SCC(=O)c4ccc(Br)cc4)nnc12)CCC3 680190 SVJGPCHCUIMVFT-UHFFFAOYSA-N 475.393 3.869 0 50 JHAA O=C(Oc1ccc(N(C(=O)c2ccncc2)S(=O)(=O)c2cccs2)cc1)c1ccncc1 1129513 RRNWNQQOMJYHBD-UHFFFAOYSA-N 465.512 3.793 0 50 JHAA CCOC(=O)c1c(N2C(=O)C[C@H](Sc3ccccc3C(=O)O)C2=O)sc2c1CCCC2 1744416 HDTWCJZIXOARPC-INIZCTEOSA-N 459.545 3.926 0 50 JHAA Cc1nn(CCC(=O)Nn2c(C)nc3sc4c(c3c2=O)CC[C@@H](C)C4)c(C)c1Br 2778657 WSTOIJZZMANDCB-SNVBAGLBSA-N 478.416 3.627 0 50 JHAA C[C@@H](NC(=O)COc1ccccc1)c1nnc2n1CCN(Cc1cnc(-c3ccccc3)s1)CC2 12282313 HNNTYYURUDPSOQ-LJQANCHMSA-N 488.617 3.716 0 50 JHAA Cc1cn([C@H]2C[C@@H](O)[C@@H](COC(c3ccccc3)(c3ccccc3)c3ccccc3)O2)c(=O)[nH]c1=O 12958907 FZDHVUVGQXVYOP-TWJOJJKGSA-N 484.552 3.502 0 50 JHAA in-vitro COc1cccc(OC[C@H](O)CNC2CCN(c3ccc(NC(=O)C4CCCC4)cc3)CC2)c1 14884119 CCRDXHQCLHIVTG-XMMPIXPASA-N 467.610 3.822 0 50 JHAA COCCn1cc(C(=O)NCC2(c3ccccc3)CCCC2)c(=O)c(C(=O)N2CCCC[C@H]2C)c1 14886315 ALZGMBRDAKAMNR-OAQYLSRUSA-N 479.621 3.751 0 50 JHAA COC(=O)[C@H]1CCCCN1C1CCN(c2ccc(CC(=O)NCCc3cccc(F)c3)cc2)CC1 55183368 TUZNSBKIQUWFCB-AREMUKBSSA-N 481.612 3.723 0 50 JHAA COC(=O)[C@@]1(Cc2ccccc2)N[C@H](c2ccccc2Cl)[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]21 221541685 WZYPLTWIFQOBHL-MUCKBHKGSA-N 488.971 3.940 0 50 JHAA Cc1cccc(N2C[C@H](C(=O)Oc3cccc(N4C(=O)[C@H]5[C@H]6C=C[C@H]([C@H]5C4=O)[C@@H]4C[C@@H]64)c3)CC2=O)c1 239025585 BVACNIVVTQYJHI-VELGQICDSA-N 482.536 3.511 0 50 JHAA Cc1cccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@@H]5CC=C[C@H](C)[C@H]5C4=O)cc3)CC2=O)c1 239165338 NZJRLQDUAODRDX-SRWPTAKMSA-N 458.514 3.655 0 50 JHAA C[C@]1(C(=O)NCc2ccc(CN=c3[nH]c(C4CCCCC4)nc(=N)[nH]3)cc2)CCC(F)(F)C1 1875335123 STLHWGPSZPSHOK-QHCPKHFHSA-N 458.557 3.808 0 50 JHAA O=C(N[C@H](CNC(=O)[C@@H]1CCCc2ccnn21)c1ccc2ccccc2c1)c1cncc(F)c1 1875360802 LQZHTQGDDFIEBL-RPWUZVMVSA-N 457.509 3.735 0 50 JHAA O=C(Nc1nnc(Cc2cccc(Cl)c2)s1)[C@@H]1CN(Cc2ccccc2)C[C@@H]1C(=O)O 2325851835 LGNBFKUZYUQKHL-MSOLQXFVSA-N 456.955 3.554 0 50 JHAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3c(F)cccc3Cl)c(=O)n2[C@@H]1c1ccccc1 2056087 SVAKYRLIKKRQJW-JKALPCAWSA-N 456.926 3.591 0 50 JHAA Cc1noc(NS(=O)(=O)c2ccc(NC(=O)CSc3nc4ccccc4[nH]3)cc2)c1C 2386811 BTYMAIGTFGGUIM-UHFFFAOYSA-N 457.537 3.699 0 50 JHAA Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)CSc3nc(C)c4c(n3)CCCC4)cc2)n1 2420730 XDFAIXOFWQOVOA-UHFFFAOYSA-N 498.634 3.602 0 50 JHAA COC(=O)c1c(NC(=S)NCCn2cc(Br)cn2)sc2c1CC[C@@H](C)C2 2852821 APVSWZQTPPSCFL-SNVBAGLBSA-N 457.419 3.605 0 50 JHAA CCOC(=O)c1ccc(NC(=O)CSc2nnc(CNC(=O)c3c(F)cccc3Cl)o2)cc1 4101989 VHJYQLLSLUUDNF-UHFFFAOYSA-N 492.916 3.700 0 50 JHAA COc1ccc(CNC(=O)[C@@H]2CC(=O)N(c3ccc(OCC(=O)N4[C@@H](C)CCC[C@H]4C)cc3)C2)cc1 4197070 NJDZDYYVACHNJC-RZUBCFFCSA-N 493.604 3.533 0 50 JHAA COc1ccccc1N1CCN(C2CCN(Cc3cc(OC)c(OC)c(OC)c3)CC2)CC1 9069001 JSALYRNCFPKVML-UHFFFAOYSA-N 455.599 3.508 0 50 JHAA COc1cc(C[C@@]2(CCC(=O)N3CCOc4ccc(Cl)cc4C3)CCC(=O)N2)ccc1F 11787890 KCPSPDAVZRLBAC-DEOSSOPVSA-N 460.933 3.880 0 50 JHAA CNC(=O)c1cn(CCCc2ccccc2)cc(C(=O)NCc2cccc(C(F)(F)F)c2)c1=O 12279535 IDECMVWLQOWRQV-UHFFFAOYSA-N 471.479 3.790 0 50 JHAA Cc1ccc(CNC(=O)c2cn(CCc3ccccn3)cc(C(=O)NCc3cccs3)c2=O)cc1 15004596 BRSCXYNUAWVKEF-UHFFFAOYSA-N 486.597 3.716 0 50 JHAA CC[C@H](C)NS(=O)(=O)c1sc2c(c1C(=O)OC)CCN(C(=O)c1ccc(F)cc1Cl)C2 15072156 AZSTYPCRGDERKG-NSHDSACASA-N 488.990 3.603 0 50 JHAA COC(=O)c1ccccc1NC(=O)C1=C(C)NC(=O)N[C@@H]1c1cc(Cl)c(O)c(Br)c1 16382408 XPGVIBYCKOCAKM-MRXNPFEDSA-N 494.729 3.861 0 50 JHAA CCCNC(=O)c1ccccc1NC(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(F)cc1 16447746 ICZRAFLVDJYKMM-UHFFFAOYSA-N 469.538 3.800 0 50 JHAA CCOC(=O)[C@H]1CCCN(C2CCN([C@@H]3CCC(=O)N(Cc4ccc(Cl)cc4)CC3)CC2)C1 39413055 BFVRNZMILAHCIH-JTHBVZDNSA-N 476.061 3.961 0 50 JHAA CC1(C)C[C@H](c2cccc(N3CCOCC3)c2)Nc2ccc(C(=O)NS(=O)(=O)C3CC3)cc21 202838406 CSJBKPPSSUQCIE-HSZRJFAPSA-N 469.607 3.580 0 50 JHAA in-vitro O=C1N(CN2CCN(c3ccccc3F)CC2)c2ccccc2[C@]12O[C@H]1CCCCC[C@H]1O2 252430639 BNRSQQBPZNBOSB-OCYIUTNCSA-N 451.542 3.853 0 50 JHAA COc1ccc([C@@H](O)Cn2ccn3nc(-c4cccc(Br)c4)cc3c2=O)cc1OC 263619119 WZHOCXAYXLOPTF-IBGZPJMESA-N 470.323 3.676 0 50 JHAA Cn1ccnc1COc1ccc(C(=O)NCc2ccc(NC(=O)CN3CCc4ccccc43)cc2)cc1 2325709127 OLSPLFUAONIWSP-UHFFFAOYSA-N 495.583 3.930 0 50 JHAA COC(=O)c1ccc(C2CCN(C(=O)C(=O)Nc3ccc(N4CCOC[C@H]4C)c(Cl)c3)CC2)cc1 2325879493 XFMXYMBYTCJWRF-QGZVFWFLSA-N 499.995 3.696 0 50 JHAA Cc1ccc(NC(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccc3c(c2)OCCO3)cc1 870118 YYMAZENXRGIUKW-UHFFFAOYSA-N 452.532 3.596 0 50 JHAA Cc1cc(NS(=O)(=O)c2ccc(NC(=O)[C@H](C)Oc3ccc4c(C)cc(=O)oc4c3)cc2)no1 935684 DUBIEZHYNDNTFM-HNNXBMFYSA-N 483.502 3.605 0 50 JHAA Cc1cccc(NC(=O)CSc2nnc(CNC(=O)c3ccc(Br)cc3)n2C)c1 1128350 DRCLRSLDFANUIH-UHFFFAOYSA-N 474.384 3.547 0 50 JHAA O=C(NC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O)OCc1ccccc1 2564725 CDAHZCMBWKGJEC-QHCPKHFHSA-N 460.486 3.905 0 50 JHAA biogenic,in-vitro C[C@H]1CCCCN1CCCNC(=O)Cn1ncc2c3ccccc3n(Cc3ccccc3)c2c1=O 8610986 JAXNZKQCFJRUDU-NRFANRHFSA-N 471.605 3.780 0 50 JHAA CN(Cc1ccsc1)C(=O)C[C@@]1(c2cccc(C(F)(F)F)c2)CC(=O)N(C2CC2)C1=O 12190705 NZRNZGYURWHPKO-NRFANRHFSA-N 450.482 3.975 0 50 JHAA O=C(Cc1ccccc1)N1CCC([C@]2(c3ccccn3)NC(=O)N(CCc3cccs3)C2=O)CC1 12247210 XJTWONIHKVZIOR-HHHXNRCGSA-N 488.613 3.614 0 50 JHAA O=C(CCCn1cncn1)N1CCOc2ccc(CN3CCC(OCc4ccccc4)CC3)cc2C1 12281529 SQCKOIDLYAVNPR-UHFFFAOYSA-N 489.620 3.661 0 50 JHAA Cc1ccc(OCC(=O)Nc2cccc(S(=O)(=O)N3CCCC3)c2)c(-n2nc3ccccc3n2)c1 12447403 KBHDDGKSKARANP-UHFFFAOYSA-N 491.573 3.531 0 50 JHAA COc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3ccc(C)cc3C)cc2)cc1OC 14186165 URIUQJHTQCEVBW-UHFFFAOYSA-N 476.576 3.922 0 50 JHAA COCc1c(C(=O)NCc2nc(C)cs2)cnn1-c1nccc(-c2cc(C)sc2C)n1 14978213 NYFQPIUHHJTWQP-UHFFFAOYSA-N 454.581 3.849 0 50 JHAA CN(C(=O)c1ccccn1)[C@H](Cc1ccccc1)C1CCN(C(=O)Cn2c(=O)oc3ccccc32)CC1 14985317 TVDDGZHSGBVHOV-RUZDIDTESA-N 498.583 3.612 0 50 JHAA COc1ccc(C(=O)Nc2ccc(N3CCC(N4CCC[C@H](c5nncn5C)C4)CC3)cc2)cc1 15069570 NHPSQSDCIYNTEF-NRFANRHFSA-N 474.609 3.924 0 50 JHAA Cc1nn(C)cc1-c1csc(NC(=O)c2cc(-c3c(C)nn(C)c3C)nc3c2c(C)nn3C)n1 20606321 UZKSKKPMBHSDOB-UHFFFAOYSA-N 475.582 3.712 0 50 JHAA O=C(O)c1ccc2c([C@@H](C(=O)O)N3C[C@H]4C[C@H](C3)c3cccc(=O)n3C4)cn(Cc3ccccc3)c2c1 263585420 IIVBCPOIAKZRNP-ZOIIRCJOSA-N 497.551 3.795 0 50 JHAA biogenic CSc1cccc(F)c1C(=O)N1CCC[C@H](OCc2cn(C[C@H](O)c3ccccc3)nn2)C1 1875338463 YSIHCWJURZQFBA-FPOVZHCZSA-N 470.570 3.694 0 50 JHAA O=C(CSc1nc(Nc2ccccc2)nc(N2CCOCC2)n1)Nc1ccccc1Cl 1061825 DDNMSWYZEIZUAD-UHFFFAOYSA-N 456.959 3.836 0 50 JHAA COC(=O)c1ccc(NC(=O)c2cc(OC(C)=O)cc(C(=O)Nc3ccc(C(=O)OC)cc3)c2)cc1 1136654 PIWIURKNURZFEG-UHFFFAOYSA-N 490.468 3.690 0 50 JHAA CCOC(=O)C1=C(N)Oc2oc3ccccc3c(=O)c2[C@@H]1c1cccc(I)c1 2765433 ZGRXSRIJDPBLDM-HNNXBMFYSA-N 489.265 3.655 0 50 JHAA Cc1cc2c(=O)n(NC(=O)[C@H](C)n3nc(C(F)F)c(Br)c3C)c(C)nc2s1 2776989 JVWKDVJOVXQSKZ-QMMMGPOBSA-N 460.304 3.611 0 50 JHAA CCN(CC)C(=O)CN1C(=O)[C@@]2(Nc3ccccc3C(=O)N2c2ccccc2)c2ccccc21 2997539 CKZUFJJUBPNUTL-HHHXNRCGSA-N 454.530 3.827 0 50 JHAA CCc1ccc(NC(=O)[C@H](C(=O)Oc2ccccc2)[C@@H](C(=O)O)C(=O)Oc2ccccc2)cc1 3109893 QFRTYRGHDCTQLI-YADHBBJMSA-N 461.470 3.716 0 50 JHAA CCOc1cc([C@@H]2NC(=O)N[C@@](O)(C(F)(F)F)[C@@H]2C(=O)c2ccc(Cl)cc2)ccc1O 6553060 GVRCKTDQJDJBPP-BXWFABGCSA-N 458.820 3.548 0 50 JHAA aggregator CC[C@@]1(C2CCN(C(=O)/C=C/c3ccc(F)cc3)CC2)NC(=O)N(CCc2scnc2C)C1=O 11788580 SPPRXCVPLHBECJ-QLUGYHCRSA-N 484.597 3.786 0 50 JHAA CC(C)CC[C@@]1(C2CCN(C(=O)c3sccc3Cl)CC2)NC(=O)N(CCN(C)C)C1=O 11966703 QPZOFEPXKTYOGR-QFIPXVFZSA-N 469.051 3.542 0 50 JHAA COc1ccccc1CCC(=O)NCCCOc1ccc(CN2CCN(c3ccccn3)CC2)cc1 12035878 OIJJIAWOJURZNV-UHFFFAOYSA-N 488.632 3.930 0 50 JHAA COCCCN1C(=O)N(Cc2ccccc2)C(=O)C12CCN(Cc1ccc(OC)c(OC)c1)CC2 14531463 YGHBXFDGRXFNJA-UHFFFAOYSA-N 481.593 3.539 0 50 JHAA Cc1nc(N2CCC(N3CCC[C@@H](OCc4ccccc4)C3)CC2)nc2cc(S(C)(=O)=O)ccc12 14997435 BESFGJYCHAGXET-HSZRJFAPSA-N 494.661 3.992 0 50 JHAA COc1ccc([C@@H]2c3sc(=O)[nH]c3S[C@@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)[C@@H]32)cc1 18038204 JPENLJDCZCIJEJ-UXLLHSPISA-N 458.948 3.894 0 50 JHAA COc1ccccc1Oc1ccc(NC(=O)[C@H](C)N2C(=O)[C@H]3[C@H]4C=C[C@@H]([C@H]5C[C@H]54)[C@H]3C2=O)cc1 239038871 FCIJWTDTDAOLCX-YZROFBKESA-N 458.514 3.868 0 50 JHAA O=C(NC[C@H]1CCC2(CCCCC2)O1)N1CCC(O)(c2scnc2Br)CC1 1478432927 PALQKGGQHKACQP-CQSZACIVSA-N 458.422 3.781 0 50 JHAA CCOc1ccc(CN(C(=O)[C@@H]2C[C@H]2c2ccc(OCC)cc2)[C@H]2CCS(=O)(=O)C2)cc1 1775964998 PNYROPSSRLGSOR-NKKJXINNSA-N 457.592 3.803 0 50 JHAA CC(C)(C)OC(=O)N1CCC(n2cc(NC(=O)NC[C@](C)(O)c3ccc(F)cc3F)cn2)CC1 1875326116 ATEQJPOZDIAGJG-QHCPKHFHSA-N 479.528 3.763 0 50 JHAA N[C@@H]1CCCc2ccc(C(=O)N[C@@H]3CCN(c4ncc(C(F)(F)F)cc4Cl)C3)cc2C1 1875352360 CMBWOAYBZUVVKE-QZTJIDSGSA-N 452.908 3.969 0 50 JHAA Cc1nn(C)c(C)c1CNC(=O)c1cc2n(n1)[C@H](C(F)(F)F)C[C@@H](c1ccc3c(c1)OCO3)N2 659142 AQLFWYXGJNONNJ-KXBFYZLASA-N 476.459 3.552 0 50 JHAA Cc1ccc(C(=O)COC(=O)CN2C(=O)[C@@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)cc1C 990840 NZXHLYVVIGKZAK-XQOSCOKLSA-N 479.532 3.922 0 50 JHAA O=C(Nc1ccc2c(c1)OCCO2)c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1 1138601 HHELEOFEFHYGIU-UHFFFAOYSA-N 450.944 3.928 0 50 JHAA CCOC(=O)c1sc(NC(=O)CSc2nc(N)c3c4c(sc3n2)CCCC4)nc1C 2338882 RHRYTUIZWMKICE-UHFFFAOYSA-N 463.610 3.825 0 50 JHAA Cc1ccc(Cn2cc(-n3c(S)nnc3C3CCN(S(=O)(=O)c4ccccc4)CC3)cn2)cc1 2808488 NVCRDMIOBPUWOD-UHFFFAOYSA-N 494.646 3.678 0 50 JHAA Cc1nc2c(-c3ccc(F)cc3)c(C)nn2c(C)c1CCC(=O)N1CCC2(CC1)OCCO2 4102126 YSHUQTAUMGCHRH-UHFFFAOYSA-N 452.530 3.759 0 50 JHAA O=C(Nc1ccc(N2CCCC2=O)cc1)c1cc(S(=O)(=O)NC2CC2)c(Cl)cc1Cl 12374588 AEDSNOLILAIKNL-UHFFFAOYSA-N 468.362 3.813 0 50 JHAA CC(C)N1C[C@@H](OCc2ccc(OC(F)(F)F)cc2)CN(C(=O)CCc2ccccn2)CC1=O 14532374 HZSHHVVECOOYIH-NRFANRHFSA-N 479.499 3.577 0 50 JHAA COc1ccc(/C=C/CN2CCc3nnc([C@@H](C)NC(=O)c4cc(F)ccc4F)n3CC2)cc1 14881924 RWYWSTOEKANYGB-REMYHPOOSA-N 467.520 3.627 0 50 JHAA CC(C)Cn1cc(C(=O)NC2CCCC2)c(=O)c(C(=O)N[C@@H](c2cccnc2)C(F)(F)F)c1 14978872 FVSJUVPKGCASGC-FQEVSTJZSA-N 464.488 3.605 0 50 JHAA CC(C)c1c(C(=O)NCC2(N3CCOCC3)CCCC2)cnn1-c1nccc(-c2cccs2)n1 19760534 JLCYRBZDCMUYRF-UHFFFAOYSA-N 480.638 3.889 0 50 JHAA CN(Cc1cccc(OCCN2CCN(C(=O)c3ccc4c(c3)OCO4)CC2)c1)Cc1cccs1 20168480 SXZHJDYEJGASSZ-UHFFFAOYSA-N 493.629 3.946 0 50 JHAA COc1ccc(F)c(C[C@]2(CCC(=O)N3CCN(C/C=C/c4ccccc4)CC3)CCC(=O)N2)c1 20785819 AIARQPGZCOIQKB-KXTHUWMESA-N 479.596 3.663 0 50 JHAA CCN(CC)c1ccc(CN[C@@H]2C[C@@H](C(=O)NCCc3ccc4c(c3)OCO4)N(C(C)C)C2)cc1 20911708 LGHZFMHFTHKQPF-NOZRDPDXSA-N 480.653 3.561 0 50 JHAA O=C(CCSc1nc(-c2ccco2)cc(C(F)(F)F)n1)N1CCN(c2ccccn2)CC1 100284285 ZKQOZTBWXJHDGE-UHFFFAOYSA-N 463.485 3.981 0 50 JHAA COc1ccc([C@@H]2Cn3cnc(C(=O)N4CCC(C(=O)NC5CCC(C)CC5)CC4)c3CO2)cc1 169758865 DWPBXOBQRADZRJ-DLUKIOLESA-N 480.609 3.710 0 50 JHAA COc1ccc(Cl)cc1NC(=O)[C@H](Cc1ccccc1)N1C(=O)[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@@H]34)[C@H]2C1=O 239046970 GAPYKQIMVZAMDX-ODMCORKHSA-N 476.960 3.952 0 50 JHAA O=C1[C@H]2[C@@H]3C[C@H]([C@H]2C(=O)N1c1ccc(F)cc1)[C@H]1Sc2[nH]c(=O)sc2[C@H](c2ccccc2O)[C@H]31 245309104 BBNFSWHWBFQHPY-QAJMTZOZSA-N 494.569 3.959 0 50 JHAA O[C@H](CO[C@@H]1CCCc2ccccc21)CN1CCN(C[C@@H](O)CO[C@H]2CCCc3ccccc32)CC1 912762295 WSQLOBQXQQJMJA-SQYWJIFTSA-N 494.676 3.514 0 50 JHAA COc1ccc([C@H](NC(=O)c2cc(S(=O)(=O)NC(=O)[C@H]3CCSC3)cs2)C2CCC2)cc1 1875342392 PETHAGUBLVJFPH-OXJNMPFZSA-N 494.660 3.586 0 50 JHAA COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C)cn2)nc(-c2ccncc2)nc1OC 602818 YBWLTKFZAOSWSM-UHFFFAOYSA-N 479.518 3.852 0 50 JHAA investigational CC(C)C[C@@H](C(=O)Nc1sc2c(c1C(N)=O)CC[C@@H](C)C2)N1C(=O)c2ccccc2C1=O 622268 FSRRSZJGSVPYFZ-DYVFJYSZSA-N 453.564 3.621 0 50 JHAA Cc1ccc(S(=O)(=O)N[C@H](C(=O)Oc2cc3oc(=O)cc(C)c3cc2Cl)C(C)C)cc1 627934 VEBAWLNIFOXVDG-NRFANRHFSA-N 463.939 3.972 0 50 JHAA O=C(CN(Cc1ccccc1)S(=O)(=O)c1cc(Cl)ccc1Cl)NCc1ccccn1 1093269 LNSMJJRIFFDEDK-UHFFFAOYSA-N 464.374 3.896 0 50 JHAA CN(c1ccc(C(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1)S(=O)(=O)c1ccccc1 1119233 ZEFJTPNYHVTZTH-UHFFFAOYSA-N 499.614 3.549 0 50 JHAA CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3cc(C)ccc3C)cc2)cc1 1147645 DOGIEGGKNZMXRE-UHFFFAOYSA-N 473.576 3.863 0 50 JHAA CC[C@H]1CCCCN1C(=O)C[C@]1(c2ccccc2)CC(=O)N(Cc2ccc3c(c2)OCO3)C1=O 11868831 TXJBSRORARIZJL-KDYSTLNUSA-N 462.546 3.793 0 50 JHAA Cc1nc(N2CCC(C(=O)N3CCC[C@@H](OCc4cccnc4)C3)CC2)nc2ccc(F)cc12 11971492 YIQUILYLGPTUKQ-JOCHJYFZSA-N 463.557 3.897 0 50 JHAA COc1ccc(CN2C(=O)N(CC(C)C)C3(CCN(Cc4cccc(O)c4)CC3)C2=O)cc1 14530894 DPGUUZBWDLASSE-UHFFFAOYSA-N 451.567 3.856 0 50 JHAA COc1ccc2ccccc2c1CN[C@@H]1CCc2c(c(C(=O)NCc3ccncc3)nn2C)C1 14751946 YMEBTIMZQBJRAN-HXUWFJFHSA-N 455.562 3.554 0 50 JHAA CC(C)CC[C@]1(C2CCN(C(=O)Cc3ccsc3)CC2)NC(=O)N(Cc2ccccn2)C1=O 15007585 NKGSQQOJGQKOAS-RUZDIDTESA-N 468.623 3.851 0 50 JHAA Cc1cc(Cl)c(S(=O)(=O)Nc2cccc(C(=O)O)c2)cc1OCC(=O)NC1CCCCC1 16319998 LOZMNPOTGYHSDN-UHFFFAOYSA-N 480.970 3.975 0 50 JHAA Cc1nn(-c2ccc(N3CCOCC3)nn2)c2c1[C@@H](c1ccccc1OCc1ccccc1)CC(=O)N2 65364527 HQUGOQWLIHUEGB-JOCHJYFZSA-N 496.571 3.860 0 50 JHAA CCCCN1C(=O)[C@@H]2[C@H](CC)N[C@]3(C(=O)N(Cc4ccccc4Cl)c4ccccc43)[C@@H]2C1=O 169712915 VAEARAFEYFYBKU-IYCJUYGXSA-N 465.981 3.865 0 50 JHAA O=C(CN1C(=O)N[C@@H](c2ccc(Cl)cc2)C2=C1COC2=O)Nc1ccccc1C(F)(F)F 169757824 MHCLPXTURKFSKA-SFHVURJKSA-N 465.815 3.875 0 50 JHAA C[C@H](CNC(=O)C1CCN(C(=O)c2ncn3c2CO[C@H](c2ccccc2)C3)CC1)c1ccccc1 169759032 DERFNOQTEUPONI-NLFFAJNJSA-N 472.589 3.927 0 50 JHAA Cc1cc(OC(=O)c2cccc(N3C(=O)[C@H]4[C@H]5C=C[C@H]([C@H]4C3=O)[C@@H]3C[C@@H]53)c2)cc2oc(=O)ccc12 245328253 UPRNVWIIHVNBRL-FDGCDDQTSA-N 467.477 3.878 0 50 JHAA biogenic O=C(NC1CC2(CCN(C(=O)c3nc4ccccn4c3F)CC2)C1)c1cccc2cccnc12 1875326467 DAKLNNPKUJDROL-UHFFFAOYSA-N 457.509 3.836 0 50 JHAA Cc1noc(C)c1-c1ccc(S(=O)(=O)N2CCCCNC(=O)C[C@@H]3CCCCN3CCC2)s1 2100534210 YGELYXLHIJMTAV-IBGZPJMESA-N 494.683 3.555 0 50 JHAA CC(C)(Oc1cccc(-c2nc(=O)o[nH]2)c1)C(=O)N1CC(c2cccc(Br)c2)C1 2325850297 UCDVQDZNJYJNOO-UHFFFAOYSA-N 458.312 3.576 0 50 JHAA Cc1ccc(C(=O)N2CCC(C(=O)Nc3ccccc3O)CC2)cc1N1C(=O)[C@@H]2CCCC[C@H]2C1=O 2325850864 KDTOAJGSQMZMKS-NHCUHLMSSA-N 489.572 3.871 0 50 JHAA COc1ccc(OC)c(N(CC(=O)N2CCc3ccccc3C2)S(=O)(=O)c2ccc(C)cc2)c1 877001 LYEGCZBKSXEKQB-UHFFFAOYSA-N 480.586 3.792 0 50 JHAA CCOc1cc(NC(=O)c2ccccc2)c(OCC)cc1NC(=O)CN1C(=O)c2ccccc2C1=O 938628 YDVWNNAJGWSCKO-UHFFFAOYSA-N 487.512 3.971 0 50 JHAA COc1cccc(NC(=O)CSc2nc3ccccc3c(=O)n2C[C@@H]2COc3ccccc3O2)c1 1134045 UKRGGDNYQPZWBE-LJQANCHMSA-N 489.553 3.976 0 50 JHAA Cc1ccc(F)cc1NC(=O)CSc1nc(Nc2ccccc2)nc(N2CCOCC2)n1 9273677 QCSRDZHDRFYBFJ-UHFFFAOYSA-N 454.531 3.630 0 50 JHAA COC(=O)c1ccccc1NC(=O)CSc1nnc(NC(=O)CCc2ccccc2)s1 9316722 BLEIQENZVNSWMV-UHFFFAOYSA-N 456.549 3.627 0 50 JHAA CC1(C)Cc2c(c(N3CCOCC3)nc3sc(C(=O)NCCc4ccccc4)c(N)c23)CO1 9461366 KRGRMQGMVLTSLM-UHFFFAOYSA-N 466.607 3.539 0 50 JHAA O=C(CC1CCCC1)N1CCC([C@@]2(Cc3ccc(F)cc3)NC(=O)N(CC3CC3)C2=O)CC1 11783897 XAEHYAUZUTXUMB-AREMUKBSSA-N 455.574 3.888 0 50 JHAA CSc1ccccc1C(=O)NCc1c(C)ncc2c1CCN(C(=O)c1ccc3c(c1)OCO3)C2 11908849 IYZPGEFQWJKJJP-UHFFFAOYSA-N 475.570 3.969 0 50 JHAA CCc1c(C(=O)N2CCN(c3cccc(OC)c3)CC2)c(=O)cc(C)n1Cc1ccc(OC)cc1 12151650 RMZZHSAHACQMOE-UHFFFAOYSA-N 475.589 3.747 0 50 JHAA Cc1ccc2nc(CNC(=O)c3cn(C4CCCC4)cc(C(=O)N(C)CC(C)C)c3=O)cn2c1 12246433 GBSGWWIWCKZPRV-UHFFFAOYSA-N 463.582 3.578 0 50 JHAA COc1ccccc1CCC(=O)NC[C@H]1Cc2cc(-c3ccc(S(C)(=O)=O)cc3)ccc2O1 14882706 GYRPRJZBMKBSLV-JOCHJYFZSA-N 465.571 3.818 0 50 JHAA CN(CCc1cnn(C)c1)[C@@H]1CCc2c(sc3ncn(C4Cc5ccccc5C4)c(=O)c23)C1 14975995 FPRRHQPYBVCWRU-HXUWFJFHSA-N 459.619 3.563 0 50 JHAA CCOC(=O)c1ccc(NC(=S)NCCN2CCN(c3ccc(Cl)cc3C)CC2)cc1 16361346 RZXNFTRARHPTQO-UHFFFAOYSA-N 461.031 3.934 0 50 JHAA O=c1cc(CSc2ncccn2)nc(N2CCN(C(c3ccccc3)c3ccccc3)CC2)[nH]1 19991298 DTSKGLJXWANFKB-UHFFFAOYSA-N 470.602 3.764 0 50 JHAA CSCC[C@@H](NC(=O)COc1ccc2c(C)cc(=O)oc2c1)c1nc2ccccc2n1C 252536363 IGRUJBLMOORAIT-LJQANCHMSA-N 451.548 3.978 0 50 JHAA COc1ccc(Cl)cc1N1C(=O)[C@@H]2[C@@H]3CCCN3[C@@]3(C(=O)Nc4c3ccc(Cl)c4C)[C@H]2C1=O 253389803 HZWRDYGRQQRKPO-LGIZFMHMSA-N 486.355 3.742 0 50 JHAA Cn1c(O)nc2ncc(-c3cccc(C(=O)N4CCCC[C@H]4c4nc(-c5ncccn5)no4)c3)cc21 1875261971 KYWOIDSLNNMJIV-SFHVURJKSA-N 482.504 3.548 0 50 JHAA CCOC(=O)[C@@H](C)NC(=O)c1ccc(NC(=O)N2CC[C@@](F)(c3cccc(OC)c3)C2)cc1F 1875311446 ZJXJHCFJUBMRRQ-MYYSRTQBSA-N 475.492 3.618 0 50 JHAA O=S(=O)(Nc1cc(C2CC2)nn1-c1ncccn1)c1c[nH]c2c(Br)cccc12 2325841958 KVTXJLUWJKDQHH-UHFFFAOYSA-N 459.329 3.584 0 50 JHAA CCS(=O)(=O)Nc1ccc(C2=NN(S(=O)(=O)c3ccc(F)cc3)[C@@H](c3ccco3)C2)cc1 8670645 NOARFGVSYSKKFS-HXUWFJFHSA-N 477.539 3.720 0 50 JHAA COCC(=O)Nc1cc(C(=O)NCCc2ccc(Cl)cc2)c2c(c1)nc(-c1ccncc1)n2C 11784791 VBKCTSYBHZWAHY-UHFFFAOYSA-N 477.952 3.846 0 50 JHAA CCN(CC)C(=O)[C@@H]1CCCN(Cc2ccc3c(c2)CN(Cc2ccc(OC)c(O)c2)CCO3)C1 11969018 XUKFWSXXEMQEQW-HSZRJFAPSA-N 481.637 3.876 0 50 JHAA COc1cc(OC)c(OC)cc1CN1CCC2(CC1)C[C@H]2C(=O)N1CCN(Cc2ccccc2)CC1 12157997 BOWPTJDOBLRRSE-DEOSSOPVSA-N 493.648 3.659 0 50 JHAA Cc1ccccc1-n1nnnc1[C@H](c1ccccc1)N(C)C(=O)CC[C@]1(Cc2ccco2)CCC(=O)N1 12245477 QRWGYXKUUHBNET-XCZPVHLTSA-N 498.587 3.783 0 50 JHAA O=C(NCCO)[C@@H]1C[C@H](COc2ccc3c(c2)CCC3)CN(Cc2ccc3ccccc3c2)C1 14749068 NAWIEPXTWNMACH-WXVAWEFUSA-N 458.602 3.954 0 50 JHAA O=C(c1cccc(F)c1)N1CCC([C@@]2(Cc3ccc(F)cc3)NC(=O)N(CC3CC3)C2=O)CC1 14881257 QWBTUQRZQUDTGM-AREMUKBSSA-N 467.516 3.760 0 50 JHAA COc1ccc(OC)c(-c2cc(Cl)c3c(c2)C[C@@H](CNC(=O)[C@H](CCSC)NC(C)=O)O3)c1 14976032 MXMUWYJKRXVOKU-RXVVDRJESA-N 493.025 3.702 0 50 JHAA COc1cc2c(cc1OC)[C@H](c1ccccc1OC)N([C@@H]1CC(=O)N(c3ccccc3)C1=O)CC2 16512270 WHCFINJWYBPYFD-AMGIVPHBSA-N 472.541 3.992 0 50 JHAA COc1ccc(C(=O)COC(=O)[C@H](C)N2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)cc1 17918123 VSOUUZWNSQCSGE-DNTUSOGLSA-N 495.531 3.702 0 50 JHAA COc1cccc(N2C(=O)C[C@@H](N3CCN(C(c4ccccc4)c4ccccc4)CC3)C2=O)c1 19720764 UUMOLSFOCTULAF-RUZDIDTESA-N 455.558 3.734 0 50 JHAA CC(=O)c1cccc(-c2cc3c(n(CC=C(C)C)c2=O)CCN(C(=O)c2cnc(C)cn2)C3)c1 20516039 MJHFLRQXFNOJSM-UHFFFAOYSA-N 456.546 3.981 0 50 JHAA CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(SC)cc3)c(=O)n2[C@H]1c1ccccc1OC 22108007 KLDXTHYCFPMPFH-FGGAIWKESA-N 480.611 3.529 0 50 JHAA COC(=O)c1cc(-c2nnc(-c3cccc(S(C)(=O)=O)c3)s2)n(-c2ccccc2Cl)n1 205581250 VXYKSPBRSKAHIE-UHFFFAOYSA-N 474.951 3.901 0 50 JHAA CCOc1ncc(C(=O)N2CCN([C@@H](C(=O)NCc3ccccc3)c3ccccc3)CC2)cc1Cl 225501937 NILGXMOTAJJRBO-XMMPIXPASA-N 493.007 3.949 0 50 JHAA COc1ccc([C@H](C)N2C[C@@]34C=C[C@@H](O3)[C@H](C(=O)NCc3ccc(Cl)cc3)[C@H]4C2=O)cc1 245247525 UPBXAQFPCNVUHZ-PUOIYIQCSA-N 452.938 3.508 0 50 JHAA COc1ccc([C@H](C)NC(=O)[C@H]2CCCN(c3nccn4nc5c(c34)CCCC5)C2)cc1OC 263617240 MVWFUCOIXSOKCA-HKUYNNGSSA-N 463.582 3.719 0 50 JHAA COc1ccc(-c2csc(NC(=O)[C@@H](C)N3CCC[C@@H](c4n[nH]cc4NC(C)=O)C3)n2)cc1 1875327080 YVZGLPXADLQUQT-RHSMWYFYSA-N 468.583 3.707 0 50 JHAA O=C(CCn1c(=O)nc(O)c2ccccc21)Nc1ccc(NS(=O)(=O)c2ccccc2Cl)cc1 1875360352 GHJRSEVKSZGRNX-UHFFFAOYSA-N 498.948 3.585 0 50 JHAA O=C(COc1ccc(CNC(=O)c2cc3c(nc2O)CCC[C@@H]3O)cc1)Nc1ccc(Cl)cc1 2325879293 POAIANJNXRWUMU-QFIPXVFZSA-N 481.936 3.758 0 50 JHAA Cc1ccc(S(=O)(=O)N[C@H](C(=O)Oc2ccc3c(C)c(Cl)c(=O)oc3c2)C(C)C)cc1 627853 YBPNISBPMUGRDO-FQEVSTJZSA-N 463.939 3.972 0 50 JHAA COC(=O)C1=C(C)N=c2s/c(=C\c3c(F)cccc3Cl)c(=O)n2[C@H]1/C=C/c1ccccc1 9046385 BDOMGVCBFWKERG-FKENYVCQSA-N 468.937 3.866 0 50 JHAA O=c1c2c3c(sc2ncn1CCc1ccccc1F)C[C@H](NCCCn1ccnc1)CC3 12241287 UUYCVOVMEHFTAM-GOSISDBHSA-N 451.571 3.574 0 50 JHAA CCN(CC)C[C@@H](CN1CCCC1=O)Sc1nc2ccccc2c(=O)n1-c1ccccc1 13810464 CKRZRXXPADPFOR-FQEVSTJZSA-N 450.608 3.811 0 50 JHAA COCCN1C(=O)N(Cc2cccc(OC)c2)C(=O)C12CCN(Cc1cc3ccccc3o1)CC2 14743537 AJWCVBBYSQZWFK-UHFFFAOYSA-N 477.561 3.887 0 50 JHAA C[C@]1(C2CCN(Cc3cc4c(cc3Cl)OCO4)CC2)NC(=O)N(C2Cc3ccccc3C2)C1=O 14880427 ZIWVPAJBXBZFFC-AREMUKBSSA-N 481.980 3.759 0 50 JHAA CCCCN(C)C(=O)[C@@H]1CCCN(c2cccc3c2C(=O)N(Cc2nc(C)cs2)C3=O)C1 14985761 XVGQCPNDJZFIPH-QGZVFWFLSA-N 454.596 3.723 0 50 JHAA CCOC(=O)c1csc(CCN[C@H]2CCc3c(sc4ncn(C5CCCC5)c(=O)c34)C2)n1 15009230 ZURZRJPCKWCSTI-AWEZNQCLSA-N 472.636 3.896 0 50 JHAA Cn1c(SCC(=O)N2CCN(c3nc4ccccc4s3)CC2)nnc1-c1ccccc1 16212295 UDWCTAZYBBFXNE-UHFFFAOYSA-N 450.593 3.533 0 50 JHAA CC1=C(C(=O)OC(C)C)[C@@H](c2cccs2)n2c(s/c(=C/c3ccccc3Cl)c2=O)=N1 16699967 XYVXGMHIPVNEOP-GTENMVSRSA-N 458.992 3.902 0 50 JHAA COc1ccc([C@@H]2c3sc(=O)[nH]c3S[C@@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)[C@H]32)cc1 106295910 JPENLJDCZCIJEJ-ZOBUZTSGSA-N 458.948 3.894 0 50 JHAA Cn1c(CCNC(=O)c2ccc(CN3C[C@@]4(C)C[C@H]3CC(C)(C)C4)[nH]c2=O)nc2ccccc21 109433233 QYWUFKLMYJRYLM-WINIVTDRSA-N 461.610 3.635 0 50 JHAA O=C(NCc1ccccc1)[C@H](c1ccccc1)N1CCN(C(=O)c2nc(Cl)ccc2F)CC1 225501238 KSVDWTAGHXVIDE-QHCPKHFHSA-N 466.944 3.690 0 50 JHAA COC(=O)c1cc(CNC(=O)c2onc3c2CCCC3)cc(NC(=O)c2ccccc2OC)c1 1857667419 WRLIEHUZECMVHJ-UHFFFAOYSA-N 463.490 3.531 0 50 JHAA CC(=O)N[C@]1(C(=O)NC[C@@](O)(c2ccc(Cl)cc2)C(F)(F)F)CCCc2ccccc21 1875346328 AGPJZBYXWYKQBM-NHCUHLMSSA-N 454.876 3.574 0 50 JHAA O=C(Cc1cccc2ccncc12)N[C@@H](Cc1c[nH]c2ccc(Br)cc12)C(=O)O 1875351545 ZZXGRJYSWQVHHI-FQEVSTJZSA-N 452.308 3.833 0 50 JHAA COc1ccc([C@@H](NC(=O)c2[nH]c(C)c(C(C)=O)c2C(C)C)C(=O)O)cc1Br 2325877417 QPNXXHBYLATMSI-QGZVFWFLSA-N 451.317 3.976 0 50 JHAA COc1ccc(N(CC(=O)Nc2ccc(Oc3ccccc3)cc2)S(C)(=O)=O)c(OC)c1 817141 ORMIGRPECNJREG-UHFFFAOYSA-N 456.520 3.901 0 50 JHAA CCOC(=O)c1c[nH]c2c(C)c(C)ccc2/c1=N\c1ccc(S(=O)(=O)Nc2ncccn2)cc1 953512 MDERRFFRKIETRV-UHFFFAOYSA-N 477.546 3.785 0 50 JHAA COc1cc(Br)cc2cc(C(=O)N3CCN(c4ccc(F)cc4)CC3)c(=O)oc12 1052537 TVTPOQQXDUBZLL-UHFFFAOYSA-N 461.287 3.666 0 50 JHAA Cc1ccc(NC(=O)c2cc(NC(=O)[C@H]3CC=CC[C@H]3C(=O)O)ccc2N2CCOCC2)cc1 1115822 NMQGWSIHJBGHRW-LEWJYISDSA-N 463.534 3.689 0 50 JHAA O=C(CN1C(=O)S/C(=C\c2ccc(O)c(I)c2)C1=O)c1ccccc1 1167679 ARIPCLHMBDZTJC-SXGWCWSVSA-N 465.268 3.916 0 50 JHAA COC(=O)C1=CN(CCOC23CC4CC(CC(C4)C2)C3)C=C(C(=O)OC)C1c1ccc(O)c(OC)c1 8869816 RWYZSGSHRJJBOK-UHFFFAOYSA-N 497.588 3.899 0 50 JHAA Cc1csc([C@H](C)N(C)C(=O)c2cc(NS(=O)(=O)N(C)C)cc3nc(CC(C)C)n(C)c23)n1 12148978 COQLAWHEKHVMOY-HNNXBMFYSA-N 492.671 3.588 0 50 JHAA COc1ccc(C[C@]2(CCC(=O)N3CCC[C@H](COc4cccc(OC)c4)C3)CCC(=O)N2)cc1 12158536 LHYUGGOGPNQCIL-RBISFHTESA-N 480.605 3.993 0 50 JHAA COc1ccc(-c2cc(C(=O)N(C)Cc3ccccc3)cc(-n3cnnn3)c2)c(OC)c1OC 12512590 PDWGASHEMOHYPC-UHFFFAOYSA-N 459.506 3.627 0 50 JHAA CC(=O)N[C@H](CC(C)C)c1nnc2n1CCN(C(=O)c1ccc(Oc3ccccc3)o1)CC2 14952134 FRSLDBFTUJXQMH-LJQANCHMSA-N 451.527 3.585 0 50 JHAA COCCN(Cc1cc2ccc(OC)cc2nc1N(C)C)C(=O)c1ccc(NC(C)=O)cc1 15008561 RIMGOANVKZRLDS-UHFFFAOYSA-N 450.539 3.557 0 50 JHAA COc1ccccc1/C=c1/sc2n(c1=O)[C@H](c1cccs1)C(C(=O)OCC(C)C)=C(C)N=2 16700412 HBKPWHRJTBRYIT-PRWBYUBPSA-N 468.600 3.505 0 50 JHAA O=C([C@H]1CC(c2ccc(Cl)c(Cl)c2)=NO1)N1CCN(Cc2ccc3c(c2)OCO3)CC1 19871470 VZGYJDWZJVAAPZ-OAQYLSRUSA-N 462.333 3.560 0 50 JHAA O=C(NCc1ccccc1F)c1ccc(N2CCC(NCC3(N4CCOCC4)CCCC3)CC2)cc1 22917774 UEUITZJZAOYYPO-UHFFFAOYSA-N 494.655 3.959 0 50 JHAA CCCCOc1ccc(-c2nc3s/c(=C/c4cc(OC)c(OC)c(OC)c4)c(=O)n3n2)cc1 28467546 OXEVKZQDFBCKMA-XSFVSMFZSA-N 467.547 3.570 0 50 JHAA O=C(NCCCc1ccccc1)C1CCN(C(=O)c2ncn3c2CO[C@@H](c2ccccc2)C3)CC1 169758725 PHXXWHBMVJVLAL-RUZDIDTESA-N 472.589 3.756 0 50 JHAA CCOc1ccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@@H]5[C@H]6C=C[C@@H]([C@@H]7C[C@@H]67)[C@H]5C4=O)cc3)CC2=O)cc1 239229099 URWDOMIRPKGNRM-INUPZLAJSA-N 512.562 3.601 0 50 JHAA CC(=O)[C@@H]1[C@H](C(=O)c2ccccn2)[C@@]2(C(=O)Nc3ccccc32)[C@H]2C=Cc3cc(F)ccc3N12 245311119 MNWPLQCHKQSOJI-UDFVPUEDSA-N 453.473 3.783 0 50 JHAA O=C1CC[C@H](CCNCCOc2ccc(F)cc2)N1C[C@H](c1cccnc1)N1CCCCC1 299754953 ABWDWVHLJKBGCT-ILBGXUMGSA-N 454.590 3.797 0 50 JHAA CC(=O)N(Cc1ccccc1C)c1nc2ccccc2n(CC(=O)N2CCc3ccccc32)c1=O 1848442337 DYMCSFFCJXDAAH-UHFFFAOYSA-N 466.541 3.847 0 50 JHAA Cn1nc(C(=O)N2CCCOc3cccc(c3)CC[C@H]3CCCCN3C(=O)C2)cc1C1CC1 1857702872 RWISAHMQKFSTMS-OAQYLSRUSA-N 450.583 3.536 0 50 JHAA Cc1cc(NC(=O)NC[C@](C)(O)c2cccc(F)c2)ccc1NC(=O)c1cccc(S(C)(=O)=O)c1 1875326827 ODOPLEZKHCDDHN-VWLOTQADSA-N 499.564 3.819 0 50 JHAA CC(C)C(=O)N1CCN(c2ccccc2NC(=O)c2cccc(I)c2)CC1 2861748 ZZHIIVBPAKBDIE-UHFFFAOYSA-N 477.346 3.848 0 50 JHAA COc1ccc(-c2csc3ncnc(SCC(=O)Nc4ccc(S(N)(=O)=O)cc4)c23)cc1 2890772 BONYPYQORWJCKB-UHFFFAOYSA-N 486.600 3.745 0 50 JHAA O=C(Nc1ccccc1N1CCOCC1)c1cccc(NS(=O)(=O)c2ccc(F)c(F)c2)c1 6147044 XYGZNIPFMPIBAH-UHFFFAOYSA-N 473.501 3.855 0 50 JHAA COc1ccc(-c2cccc3c2O[C@@H](CNC(=O)CSc2nc4cc(C)ccc4[nH]2)C3)nn1 11784481 UZAAWNMIPFPTNP-MRXNPFEDSA-N 461.547 3.549 0 50 JHAA COc1cccc(OC)c1C(=O)NCc1nnc(SC[C@H]2CCCO2)n1Cc1ccccc1 12041718 XSFPXWQECNVZDL-GOSISDBHSA-N 468.579 3.545 0 50 JHAA CSC[C@@H](C)N1CCC2(CC1)C(=O)N(Cc1cccnc1)C(=O)N2CCc1ccccc1 14732862 LPGRYCICSJWPGU-HXUWFJFHSA-N 452.624 3.675 0 50 JHAA COC(=O)c1c(NC(=O)C2CCC2)c2cc(N[C@H](C)C(C)(C)O)cnc2n1CCc1ccccn1 14745914 UZWVGIKEXKPEQM-MRXNPFEDSA-N 479.581 3.771 0 50 JHAA CC(=O)C1(c2ccccc2)CCN(C(=O)[C@@H]2CCC(=O)N(CCc3cccc(F)c3)C2)CC1 14974328 VQGVDSJADNOPFI-JOCHJYFZSA-N 450.554 3.756 0 50 JHAA COc1ccc([C@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C/c4c[nH]c5ccccc45)c(=O)n32)cc1 16607023 QDVYARUYXZOGSH-JGTYQCAFSA-N 487.581 3.677 0 50 JHAA CCc1ccc(CNC(=O)C2CCN(C(=O)c3ncn4c3CO[C@H](c3ccccc3)C4)CC2)cc1 169765334 OTIHRCQYLFSKIP-VWLOTQADSA-N 472.589 3.886 0 50 JHAA CCCC[C@H](C(=O)OCC(=O)c1ccc(Cl)cc1)N1C(=O)[C@H]2[C@H]3C=C[C@H]([C@H]2C1=O)[C@@H]1C[C@@H]31 239339193 LUVMLAFXFMGZBS-WREBCAICSA-N 455.938 3.678 0 50 JHAA Cc1ccc(C(=O)NCCNC(=O)[C@@H]2C[C@@H]3CCCC[C@H]3N2C(=O)c2ccc(F)cc2)cc1F 248121670 SFJIIXGFYSQANQ-NMNUPHIUSA-N 469.532 3.593 0 50 JHAA CCOC(=O)c1ccc(N2C(=O)[C@H]3[C@H]4C[C@H]([C@H]3C2=O)[C@H]2ON=C(c3ccc(Cl)cc3)[C@@H]42)cc1 248323323 XQYBPCQHQHENLL-WWFOSYLESA-N 464.905 3.691 0 50 JHAA C[C@H]1C[C@H]1c1cc(NC(=O)c2ccc(NS(=O)(=O)c3ccc4c(c3)OCCCO4)cc2)n[nH]1 490273276 LRRVYKRGUXLGPP-KBXCAEBGSA-N 468.535 3.748 0 50 JHAA CCOc1ccc(S(=O)(=O)NCC(=O)Nc2ccc(-n3cnc4ccccc43)cc2)cc1OCC 684829066 GKVYGEBLZYEKOV-UHFFFAOYSA-N 494.573 3.740 0 50 JHAA Cn1ccnc1[C@](O)(CCNC(=O)C1=NN(c2ccccc2)[C@@H](c2ccccc2)C1)C(F)(F)F 747165631 GMXXHCQZGFTWCS-NFBKMPQASA-N 471.483 3.684 0 50 JHAA Cc1cc(Br)ccc1NC(=O)CN(C)C(=O)COC(=O)c1ccc2cc(O)ccc2c1 792721329 FDLHTGVXAGLFLB-UHFFFAOYSA-N 485.334 3.870 0 50 JHAA C[C@@H]1[C@@H](NC(=O)c2cc(S(=O)(=O)Nc3cccc(F)c3)ccc2F)CC(=O)N1Cc1ccccc1 1875279413 BRNPMBQVWUNSOT-MWTRTKDXSA-N 499.539 3.685 0 50 JHAA CCn1c(Oc2ccc(Oc3ncc(Cl)cc3Cl)cc2)nc2c1c(=O)n(C)c(=O)n2C 718558 ZKLISRHREROKDO-UHFFFAOYSA-N 462.293 3.740 0 50 JHAA COc1ccc(N(CC(=O)Nc2ccccc2C(=O)NC(C)C)S(=O)(=O)c2ccc(C)cc2)cc1 1149980 DUJIGGHVTNBKKG-UHFFFAOYSA-N 495.601 3.976 0 50 JHAA COc1cc(S(=O)(=O)N2CCN(c3c(C)cccc3C)CC2)c(OC)cc1Br 2841154 NKMQMPFKPIFGKE-UHFFFAOYSA-N 469.401 3.594 0 50 JHAA Cc1ccc(Cl)cc1N(CC(=O)Nc1ccc(C(N)=O)cc1)S(=O)(=O)c1ccccc1 2991236 MTLMVAPNURDURE-UHFFFAOYSA-N 457.939 3.581 0 50 JHAA O=C(c1ccc(C(=O)N2CCN(c3ccccc3F)CC2)cc1)N1CCN(c2ccccc2F)CC1 8443842 YUTZEBWLYGFXPI-UHFFFAOYSA-N 490.554 3.890 0 50 JHAA CCOC(=O)c1sc(NC(=O)[C@H](CC)OC(=O)[C@@H](CC(C)C)NC(=O)c2ccccc2)nc1C 8672685 NDSDAZLQEHREEM-MSOLQXFVSA-N 489.594 3.733 0 50 JHAA aggregator CCC[C@@]1(C2CCN(C(=O)c3ccc4cc[nH]c4c3)CC2)NC(=O)N(CCc2ccccn2)C1=O 11785846 VEXDGGPUZODFOB-MHZLTWQESA-N 473.577 3.749 0 50 JHAA CCCCNC(=O)c1cn(C2CCCCC2)cc(C(=O)NCCc2nc3ccccc3[nH]2)c1=O 11789732 WWKFHVZHPLCDLM-UHFFFAOYSA-N 463.582 3.732 0 50 JHAA COCC(=O)Nc1cc(C(=O)N(CC2CC2)C[C@H]2CCCO2)c2c(c1)ncn2CCc1ccccc1 12099084 UTGZBMHDKAHDJL-HSZRJFAPSA-N 490.604 3.895 0 50 JHAA COCc1ccc(C(=O)N[C@@H](CC(C)C)c2nnc3n2CCN(Cc2ccc(F)c(F)c2)CC3)o1 12149183 JXEFCYRCFVUPLN-NRFANRHFSA-N 487.551 3.871 0 50 JHAA Cc1nc(C(=O)N2CCC([C@H](Cc3ccccc3C)N(C)C(=O)Cn3cccn3)CC2)cs1 14882537 MTPHVWPSNCQGOM-QHCPKHFHSA-N 465.623 3.579 0 50 JHAA CC(C)(C)OC(=O)N1CCN(c2ccc(Br)cc2C(F)(F)F)C[C@H]1C(=O)O 169725689 WFZNGEOSQOLVHE-ZDUSSCGKSA-N 453.255 3.978 0 50 JHAA O=C(NCc1ccccc1)[C@@H](c1ccccc1)N1CCN(S(=O)(=O)c2ccccc2Cl)CC1 225495413 AFRNORSBVLBSMS-XMMPIXPASA-N 484.021 3.704 0 50 JHAA O=C1[C@@H]2[C@@H]3CCCN3[C@@]3(C(=O)Nc4ccc(Cl)cc43)[C@H]2C(=O)N1c1ccc(F)c(Cl)c1 229893347 OTVFKKCVIQSWDH-KCXPTXFHSA-N 460.292 3.564 0 50 JHAA Cc1nc(NC(=O)c2cccc(NS(=O)(=O)c3ccccc3)c2)sc1-c1nnc(S)n1C 869428404 QYKZDBRMWMCVOV-UHFFFAOYSA-N 486.604 3.589 0 50 JHAA CCN1CCN(c2cc(CNc3nc(Cl)nc4cc(Br)[nH]c34)ccn2)CC1 1875334371 LFYUMRPBRHDZKX-UHFFFAOYSA-N 450.772 3.523 0 50 JHAA C[C@@H]1CN(C(=O)c2ccc3[nH]c(-c4ccc(Cl)cc4)nc3c2)CC[C@H]1N1CCN(C)CC1 2325851176 RCYATVPFCSSKSX-UZUQRXQVSA-N 452.002 3.981 0 50 JHAA COC(=O)COc1c(Cl)cc(/C=C2/NC(=O)N(c3ccccc3)C2=O)cc1Br 981054 AYHNVLHAYDFGQA-OQLLNIDSSA-N 465.687 3.752 0 50 JHAA CCOC(=O)COc1ccccc1/C=C1\SC(=O)N(CC(=O)Nc2cccc(C)c2)C1=O 9259488 DQKAGKJBFPZRGU-UNOMPAQXSA-N 454.504 3.612 0 50 JHAA Cc1ccccc1C[C@H](C1CCN(C(=O)Cc2ccsc2)CC1)N(C)C(=O)Cn1cccn1 11782478 AQQXHYVDGDYFQA-XMMPIXPASA-N 464.635 3.804 0 50 JHAA Cc1csc([C@@H](C)N(C)C(=O)C[C@@]2(c3ccccc3)CC(=O)N(Cc3ccncc3)C2=O)n1 11913698 ZFHHABHLDKJFIF-CJAUYULYSA-N 462.575 3.653 0 50 JHAA CS(=O)(=O)c1ccc(-c2cccc3c2O[C@H](CNC(=O)c2cnn(-c4ccccc4)c2)C3)cc1 12052862 JASZQWOAGYZUHH-QFIPXVFZSA-N 473.554 3.676 0 50 JHAA COc1ccccc1N1CCN(C(=O)c2cnn(-c3nccc(-c4ccco4)n3)c2C2CC2)CC1 12243259 UCHKBAPZVFPLJB-UHFFFAOYSA-N 470.533 3.771 0 50 JHAA Cn1nc(C(=O)N2CCc3ccccc3C2)c2c1CC[C@@H](NCc1cc(-c3ccccc3)on1)C2 14741315 FLIFYBRNNFHMBL-JOCHJYFZSA-N 467.573 3.921 0 50 JHAA COCc1c(C(=O)N(C)Cc2cccc3ncccc23)cnn1-c1nccc(-c2ccco2)n1 14994281 KCRRKIBUJDAVBC-UHFFFAOYSA-N 454.490 3.889 0 50 JHAA OC[C@H](Cc1c[nH]cn1)NCc1cc2ccc(Cl)cc2nc1OCCOc1ccccc1 15068616 MZDSSTOJNBTIGM-NRFANRHFSA-N 452.942 3.762 0 50 JHAA CCOc1ccccc1N(CC(=O)N1CCN(Cc2ccccc2)CC1)S(=O)(=O)c1ccccc1 19312317 RVBDCVHYWGXTSX-UHFFFAOYSA-N 493.629 3.625 0 50 JHAA Cc1nn(C)cc1CN(C)[C@H](Cc1ccccc1)C1CCN(C(=O)CSc2ncccn2)CC1 19800464 JPFKIHSBDBEFAQ-XMMPIXPASA-N 478.666 3.593 0 50 JHAA O=C1[C@@H]2[C@@H]3CCCN3[C@@]3(C(=O)Nc4ccc(Br)cc43)[C@H]2C(=O)N1c1ccccc1Cl 229894936 JCNKXIRUUSCPLN-KCXPTXFHSA-N 486.753 3.534 0 50 JHAA O=C1CCN(C(=O)c2sccc2F)CCN(c2nc(C(F)F)nc3ccc(Cl)cc23)CCN1 952878883 FBXVSMIUAHHTDJ-UHFFFAOYSA-N 497.930 3.890 0 50 JHAA CC(C)(C)[C@H](Cc1ccccc1C(F)(F)F)NC(=O)Cc1ccc(S(=O)(=O)CCO)cc1 1875309184 WOJAWFRQPQDEDA-FQEVSTJZSA-N 471.541 3.788 0 50 JHAA O=C(O)[C@H]1CN(Cc2ccccc2)C[C@@H]1C(=O)Nc1nnc(Cc2cccc(Cl)c2)s1 2325851837 LGNBFKUZYUQKHL-ROUUACIJSA-N 456.955 3.554 0 50 JHAA O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cccc(S(=O)(=O)N2CCOCC2)c1 1071062 HMWBOPWOPNWJTA-UHFFFAOYSA-N 482.402 3.997 0 50 JHAA CCOC(=O)c1ccc(NC2=C[C@](C)(C(=O)OCC)N(c3ccc(C(=O)OCC)cc3)C2=O)cc1 1834040 SVONMCKJTNVTOC-AREMUKBSSA-N 480.517 3.704 0 50 JHAA CS(=O)(=O)N(CC(=O)Nc1cccc2ccccc12)c1ccc(I)cc1 2813068 UPZNTCVMNQWWFI-UHFFFAOYSA-N 480.327 3.849 0 50 JHAA CCCN(C[C@@H]1CCCO1)C(=O)C[C@]1(c2ccccc2)CC(=O)N(Cc2cccs2)C1=O 11967099 HRYYHQLUBDSLIS-NBGIEHNGSA-N 454.592 3.753 0 50 JHAA CN(C(=O)c1ccn(C)n1)[C@H](Cc1ccccc1)C1CCN(C(=O)c2ccc(-n3ccnc3)cc2)CC1 12150565 CEPRQLILXUNEPF-HHHXNRCGSA-N 496.615 3.842 0 50 JHAA O=C1CN(Cc2nc(-c3ccccc3)cs2)C[C@H](OCc2cccnc2)CN1CC1CCOCC1 14747959 XCZCTQDHQPIONN-DEOSSOPVSA-N 492.645 3.861 0 50 JHAA CCn1nc(C(=O)N2CCN(c3ccccc3)CC2)c2c1CCN(Cc1cccn1-c1cccnc1)C2 14750186 CLHDPPSGIVDHBF-UHFFFAOYSA-N 495.631 3.609 0 50 JHAA CN(c1ccccc1C(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1)S(C)(=O)=O 16188834 VLROADGVSSFKKO-UHFFFAOYSA-N 463.603 3.630 0 50 JHAA O=C1c2cccc(N3CCN(C/C(Cl)=C/c4ccccc4)CC3)c2C(=O)N1C[C@H]1CCCO1 20599125 VYDVXFIOMWQYHP-OYQOIYBLSA-N 465.981 3.864 0 50 JHAA COc1ccccc1N1C(=O)C[C@H](N2CCN(C(c3ccccc3)c3ccccc3)CC2)C1=O 95883206 TXAKWOUDNYNAOK-DEOSSOPVSA-N 455.558 3.734 0 50 JHAA COc1ccc([C@@H]2[C@@H]3C(=O)N(c4ccccc4F)C(=O)[C@@H]3ON2c2ccccc2)c(OC)c1OC 143609947 WUNNJFWYEKBKLU-YZUZCNPQSA-N 478.476 3.903 0 50 JHAA O=C1NC(c2ccc(Br)s2)=C2C(=O)NC(c3ccc(Br)s3)=C12 200492423 VAZUEPVAUWTDNL-UHFFFAOYSA-N 458.156 3.717 0 50 JHAA Cc1cc(C)c2c(c1)[C@]1(C(=O)N2)[C@@H]2C(=O)N(c3cccc4ccccc34)C(=O)[C@H]2[C@H]2CCCN21 248336141 NZYCMCCCVXKSJG-YFUNBVQMSA-N 451.526 3.888 0 50 JHAA CS(=O)(=O)N1CCC[C@@H](c2nnc3sc(CC(c4ccccc4)c4ccccc4)nn23)C1 951726898 PCXGOHCYRBPVKR-LJQANCHMSA-N 467.620 3.699 0 50 JHAA CC(C)(C)OC(=O)N1CCC[C@@H]1CNC(=O)N=c1[nH]nc(COc2ccc(Cl)cc2)s1 1875309087 QJZJSMGATADOLZ-CQSZACIVSA-N 467.979 3.713 0 50 JHAA O=S(=O)(c1cc(Cl)ccc1OCC1CCC1)N1CCC[C@H](c2nnc3n2CCC3)C1 1875333586 CKYLOZDRXUVXOO-INIZCTEOSA-N 450.992 3.625 0 50 JHAA Cc1ccc(N=c2[nH]nc(SCn3nnc4c(cnn4-c4ccccc4)c3=O)s2)cc1Cl 1875351786 IPFSHKGCUHGHMF-UHFFFAOYSA-N 482.982 3.706 0 50 JHAA COc1ccc(N(CC(=O)Nc2ccc(OCc3ccccc3)cc2)S(C)(=O)=O)cc1OC 1173721 UAGLKHBFVDYDAD-UHFFFAOYSA-N 470.547 3.688 0 50 JHAA CCOC(=O)c1c(NC(=O)CSc2nnc(-c3ccncc3)n2CC)sc(C(C)=O)c1C 2642176 BZDNFEISLPQYGT-UHFFFAOYSA-N 473.580 3.840 0 50 JHAA CCOC(=O)[C@]1(C)C=C(Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)C(=O)N1c1ccccc1 4647334 KRVKGOYWYZQPIV-QHCPKHFHSA-N 498.586 3.608 0 50 JHAA CCC[C@@]1(C2CCN(C(=O)COc3ccccc3Cl)CC2)NC(=O)N(Cc2ccco2)C1=O 11783681 REMLBYZNCAKGHD-DEOSSOPVSA-N 473.957 3.841 0 50 JHAA Cc1ccccc1C[C@@H](C1CCN(C(=O)c2ccc(N(C)C)cc2)CC1)N(C)C(=O)Cn1cccn1 11791240 RLLOLQJQXYRWIA-MHZLTWQESA-N 487.648 3.880 0 50 JHAA CCc1nc2cc(C(=O)N(C)C[C@@H]3CCCN(C)C3)cc(NC(=O)c3ccccc3OC)c2n1C 11971305 PQMRUXOTIMWUJJ-GOSISDBHSA-N 477.609 3.810 0 50 JHAA O=C(N[C@H](Cc1c[nH]c2ccccc12)C(=O)O)/C(=C/c1ccc(F)cc1)NC(=O)c1ccccc1 13130230 WMROGXGPDXTMBI-JXCKLXDISA-N 471.488 3.890 0 50 JHAA biogenic CC[C@H](C)Nc1cnc2c(c1)c(NC(=O)COC)c(C(=O)OC)n2CCc1ccc(OC)cc1 14535196 CYXPQXQSDYFPFK-INIZCTEOSA-N 468.554 3.870 0 50 JHAA O=C(NCCc1nnc2n1CCN(Cc1ccc(-c3ccc(Cl)cc3)o1)CC2)c1cccnc1 19837626 AGZLHRMCAUWNAI-UHFFFAOYSA-N 476.968 3.617 0 50 JHAA CCc1ccc2oc(=O)cc(CN3CCN(CC(=O)Nc4ccc(Br)cc4)CC3)c2c1 20213141 TWZIXFKAWRDBFF-UHFFFAOYSA-N 484.394 3.874 0 50 JHAA CC(=O)c1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2CCN2CCCCC2)cc1 20310826 FOQNBCJLXWDLCX-UHFFFAOYSA-N 464.591 3.816 0 50 JHAA COC(=O)CCC/C=C\C[C@H]1[C@@H](O)C[C@H](O)[C@@H]1/C=C/[C@@H](O)COc1cccc(C(F)(F)F)c1 43898820 ORBXLQUSZNREPS-PKTRUSSNSA-N 472.500 3.649 0 50 JHAA in-vitro O=C(NCc1ccccc1)C1CCN(C(=O)c2ncn3c2CO[C@H](c2ccc(Cl)cc2)C3)CC1 169758648 LODSUHITHOVBRZ-QHCPKHFHSA-N 478.980 3.977 0 50 JHAA CS(=O)(=O)c1ccc(Oc2ccc(NC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@@H]34)cc2)cc1 222217896 FGAYRBJRZDJMJG-JAXLGGSGSA-N 489.619 3.547 0 50 JHAA CCN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(NC(=O)COC(=O)[C@H]2C[C@H]2C)c1 239402976 RJHMMEFMWWQXGM-PBHICJAKSA-N 450.944 3.693 0 50 JHAA COCCCN(C[C@@H]1CCCN2CCCC[C@H]12)C(=O)CCCc1nc(O)c2ccccc2n1 409413629 DBCIGBARQCZUPZ-NZQKXSOJSA-N 454.615 3.788 0 50 JHAA biogenic COc1ccc(-n2c(=O)nc(O)c3ccc(-c4cc5c(C)c(C)c(=O)oc5c(C)c4O)nc32)cc1 1857526345 BVWNWDDKLMHZNC-UHFFFAOYSA-N 471.469 3.899 0 50 JHAA COc1ccc(CCNC(=O)[C@H](C)OC(=O)c2nn(-c3ccccc3C(F)(F)F)cc2O)cc1 1875255589 MGNXGKIXCCGULK-AWEZNQCLSA-N 477.439 3.510 0 50 JHAA COC(=O)c1cccnc1NCc1cn(Cc2nc3ccc(F)cc3n2-c2ccccc2)nn1 1875342201 CUDMXQOLFIFDOE-UHFFFAOYSA-N 457.469 3.598 0 50 JHAA O=C(CN(Cc1ccc(F)cc1)S(=O)(=O)c1ccccc1)N1CCN(c2ccccc2F)CC1 1128207 SJCOSTBJKBIYKV-UHFFFAOYSA-N 485.556 3.505 0 50 JHAA CS(=O)(=O)N(CC(=O)NCCSCc1ccco1)c1cc(C(F)(F)F)ccc1Cl 2988993 ODNDVRACXPUFSE-UHFFFAOYSA-N 470.922 3.767 0 50 JHAA CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccccc3F)c(=O)n2[C@H]1c1ccc(Cl)cc1 8765654 JFMJKQIOKKAYGF-YWFITGJYSA-N 456.926 3.591 0 50 JHAA Cc1ncc2c(c1CNC(=O)Cc1ccsc1)CCN(C(=O)Cc1c(F)ccc(F)c1F)C2 11791517 UZPGBLGSDCQEPQ-UHFFFAOYSA-N 473.520 3.855 0 50 JHAA O=C(Cn1cccn1)N1CCOc2c(cc(-c3nc4ccccc4s3)cc2O[C@H]2CCOC2)C1 11869547 WEAGDJMZJBFZFT-IBGZPJMESA-N 476.558 3.749 0 50 JHAA O=C(NC[C@H]1OCCc2ccccc21)c1cn(C2CCCCC2)cc(C(=O)N2CCCC2)c1=O 12158086 VLFBZXDYPLFZML-XMMPIXPASA-N 463.578 3.633 0 50 JHAA O=C(NCC1(c2ccccc2)CCCC1)[C@H]1CC12CCN(C(=O)c1cnc3ccccn3c1=O)CC2 12282146 CTXJFUVQYQNWGC-HSZRJFAPSA-N 484.600 3.565 0 50 JHAA COCCN1C(=O)N(Cc2cccc(OC)c2)C(=O)C12CCN([C@H](C)CCc1ccccc1)CC2 14538279 AGDRYJUEPNPVSB-JOCHJYFZSA-N 479.621 3.962 0 50 JHAA CCN(CC)C(=O)[C@H]1CCCN(C(=O)CC[C@]2(Cc3cccc4ccccc34)CCC(=O)N2)C1 14880302 QKIRZIVPBILBRC-FIPFOOKPSA-N 463.622 3.918 0 50 JHAA COC(=O)c1cc(CNC(=O)c2csc(C)n2)cc(NS(=O)(=O)c2cccc3cccnc23)c1 14999052 DTEBJXNCFAHHMD-UHFFFAOYSA-N 496.570 3.517 0 50 JHAA COCC(=O)Nc1cc(C(=O)N[C@@H]2CCN(Cc3ccccc3)C2)cc2nc(-c3ccccc3)n(C)c12 299770521 WFUMWOYZJYHCJP-HSZRJFAPSA-N 497.599 3.830 0 50 JHAA CN(Cc1ccccc1OCc1cn(Cc2cccs2)nn1)C(=O)c1cccc(C(=O)O)c1 1875326878 PVODWEOIWJLJNG-UHFFFAOYSA-N 462.531 3.937 0 50 JHAA O=C(Cc1csc(Nc2ccc(Cl)cn2)n1)N1CCc2c(nnn2-c2ccccc2)C1 1875352125 UTPZRYUFXNSXNC-UHFFFAOYSA-N 451.943 3.643 0 50 JHAA COC(=O)c1ccccc1S(=O)(=O)N1CCC(c2nc(-c3ccc4cc(C)cn4c3)no2)CC1 2325850228 QJMMRPCJJFRWCW-UHFFFAOYSA-N 480.546 3.653 0 50 JHAA CC(C)(C)NS(=O)(=O)C1(CNc2ccnc3cc(I)ccc23)CCC1 2325860976 AMXVNORLVYZZGA-UHFFFAOYSA-N 473.380 3.892 0 50 JHAA O=C(CN(c1cc(C(F)(F)F)ccc1Cl)S(=O)(=O)c1ccccc1)NC[C@@H]1CCCO1 1107035 ZNTIOWFDJSSXKI-HNNXBMFYSA-N 476.904 3.849 0 50 JHAA C[C@H](NS(=O)(=O)c1ccc(OCC(=O)N2CCc3ccccc3C2)cc1)c1ccccc1 1115222 XDXKXSRBJQXQMT-IBGZPJMESA-N 450.560 3.690 0 50 JHAA COc1ccc(CNC(=O)[C@@H](C)N(c2ccc(Oc3ccccc3)cc2)S(C)(=O)=O)cc1 1138115 JSNLYVDPXFIZNZ-GOSISDBHSA-N 454.548 3.958 0 50 JHAA CS(=O)(=O)N1CCN(c2ccc(NC(=O)c3ccc(-c4ccc(Cl)cc4)o3)cc2)CC1 2881420 HJSDSMSDYZFWPQ-UHFFFAOYSA-N 459.955 3.934 0 50 JHAA aggregator CC[C@H](Sc1nc(SC)ns1)C(=O)N[C@@H](CSCc1ccccc1)C(=O)OC 10034999 CABIYXNLKYUSDS-KBPBESRZSA-N 457.668 3.722 0 50 JHAA CCN1C(=O)C[C@](CC(=O)N(CC2CCC2)C[C@@H]2CCCO2)(c2cccc(C(F)(F)F)c2)C1=O 11841776 DBBHQDQHLCTPLP-GBXCKJPGSA-N 480.527 3.920 0 50 JHAA Cc1ccc(C(=O)NCCc2nnc3n2CCN(Cc2cnc(-c4ccccc4)s2)CC3)cc1 11910923 RNTAUBXADCQYAE-UHFFFAOYSA-N 472.618 3.741 0 50 JHAA COc1ccc(-c2nc3cc(F)ccc3n2C2CCN(C(=O)Cn3cccn3)CC2)cc1OC 12151130 NHMLXTZNFJEPQM-UHFFFAOYSA-N 463.513 3.920 0 50 JHAA CN(C)CCN1C(=O)N[C@@](CCc2ccccc2)(C2CCN(C(=O)c3cccc(Cl)c3)CC2)C1=O 12211264 BIOUZJULZANYAE-MHZLTWQESA-N 497.039 3.677 0 50 JHAA COC(=O)c1cc(C2CC2)nc2c1c(=O)n(Cc1ccccc1Cl)c(=O)n2-c1ccccc1 12417761 ZIWVBYRXNNUZLM-UHFFFAOYSA-N 461.905 3.913 0 50 JHAA COC(=O)CC[C@H]1CN(C2Cc3ccccc3C2)CC[C@H]1N1CCc2cc(OC)c(OC)cc2C1 15073024 ISRITZISOVRXNV-JYFHCDHNSA-N 478.633 3.873 0 50 JHAA O=C(CN(Cc1ccccc1)S(=O)(=O)c1ccc(F)cc1)N1CCN(c2ccccc2F)CC1 16115650 LEWHIUWCBQWQDX-UHFFFAOYSA-N 485.556 3.505 0 50 JHAA CC1=C(C(=O)Nc2ccccc2Cl)[C@@H](c2ccc(O)c(I)c2)NC(=O)N1 16448309 QHLYXCCXMPGGAU-MRXNPFEDSA-N 483.693 3.917 0 50 JHAA COc1cc(CN2CCN(c3ccc(Cl)cc3)CC2)cc(I)c1O 16662821 SERBZLWQLLVSOE-UHFFFAOYSA-N 458.727 3.981 0 50 JHAA CCCN(CC1CC1)C(=O)c1c(COc2ccc(C)cc2)n(CCN2CCOCC2)c(C)cc1=O 19300395 RIRVTDLXSVCLAW-UHFFFAOYSA-N 481.637 3.639 0 50 JHAA CCn1nc(C)c(CN2CCN(C(=O)c3ccc(OCc4c(C)noc4C)cc3)CC2)c1C 20616455 BDJFWRAEBMYQSO-UHFFFAOYSA-N 451.571 3.662 0 50 JHAA Cc1ccc(C(=O)[C@H](C)OC(=O)c2ccc(N3C(=O)[C@H]4[C@H]5C=C[C@H]([C@H]4C3=O)[C@@H]3C[C@@H]53)cc2)cc1 239128737 KRSNHIFJDNQGEF-ZWQTVMORSA-N 455.510 3.981 0 50 JHAA O=C(c1ccccc1)[C@@H]1CCCN(C2CCN(c3ccc(C(=O)N4CCOCC4)cc3)CC2)C1 299760877 PTZBBDRYSKIRQB-XMMPIXPASA-N 461.606 3.723 0 50 JHAA Cc1ccc(S(=O)(=O)c2c3[nH]c4ccccc4nc-3n(CCNC(=O)c3ccccc3)c2=N)cc1 334157962 BFUDAKWNDGLSBZ-UHFFFAOYSA-N 485.569 3.520 0 50 JHAA CCN1CC[C@H](Cn2c(-c3ccc(Cl)nc3)nnc2N(C)Cc2ccc(OC)c(O)c2)C1 1296040783 YROACQFZCWIYIM-KRWDZBQOSA-N 456.978 3.686 0 50 JHAA O=C(O)C[C@@H](Cc1cn(CC(F)(F)F)nn1)NC(=O)c1ccc(-c2cccc(F)c2)s1 1875355121 AUJQXUMVISJLCF-CYBMUJFWSA-N 456.421 3.524 0 50 JHAA COc1cccc(N(CC(=O)Nc2ccc3c(c2)OCCO3)S(=O)(=O)c2ccc(C)cc2)c1 1157354 BXPWGVOROFJPTH-UHFFFAOYSA-N 468.531 3.609 0 50 JHAA CC[C@]1(C2CCN(Cc3cc(F)cc(F)c3)CC2)NC(=O)N(Cc2ccc3c(c2)OCO3)C1=O 11784063 STOBSERJRRFETF-RUZDIDTESA-N 471.504 3.806 0 50 JHAA COCCN1C(=O)N[C@@](Cc2cccc(OC)c2)(C2CCN(C/C(C)=C/c3ccccc3)CC2)C1=O 11964037 MKTSOFPHLGRCHL-ZRDAINHMSA-N 491.632 3.990 0 50 JHAA Cc1cccc(C(=O)N2CCC([C@@]3(CCc4ccccc4)NC(=O)N(CCN(C)C)C3=O)CC2)c1C 12038126 BTKOJBNOCDVLKD-GDLZYMKVSA-N 490.648 3.641 0 50 JHAA CC(C)(C)NC(=O)c1cn(C2CCCCC2)cc(C(=O)N2CCN(c3ccccc3F)CC2)c1=O 12211076 ZFWXEAXUQXCYIC-UHFFFAOYSA-N 482.600 3.983 0 50 JHAA O=C(NC[C@@H]1CCCO1)c1cc2cc(C3(O)CCN(C/C=C/c4ccco4)CC3)ccc2o1 12338065 CBYOUHOZYQFMAU-FPCYGPBVSA-N 450.535 3.931 0 50 JHAA COc1ccc(CN2CCC3(CC2)C(=O)N(Cc2ccccn2)C(=O)N3CC(C)C)c(OC)c1 14534596 JEFRCFXPSVOCGP-UHFFFAOYSA-N 466.582 3.554 0 50 JHAA COc1ccc(NS(=O)(=O)c2cc(NCc3ccccc3C)cc(C(=O)NCCN(C)C)c2)cc1 14536440 HYFABMHPSNRBDA-UHFFFAOYSA-N 496.633 3.708 0 50 JHAA Cc1nc2sccn2c1CN1CC(=O)N(C2CCCCC2)C[C@H](OCc2ccccn2)C1 14747601 JXYACLBYVKZWPL-OAQYLSRUSA-N 453.612 3.662 0 50 JHAA CN(CCc1cnn(C)c1)[C@H]1CCc2c(sc3ncn(C4Cc5ccccc5C4)c(=O)c23)C1 14975997 FPRRHQPYBVCWRU-FQEVSTJZSA-N 459.619 3.563 0 50 JHAA Cc1cccc(CN2CCC(O)(c3ccc4oc(C(=O)N5CCSCC5)cc4c3)CC2)n1 15000156 YUBRRYHFNDCKFO-UHFFFAOYSA-N 451.592 3.809 0 50 JHAA CCN(CC)C(=O)[C@H]1CCCN([C@@H]2CCC(=O)N(Cc3cc4c(cc3Cl)OCO4)CC2)C1 39413188 VQGJWSVKQKWFJU-PKOBYXMFSA-N 464.006 3.530 0 50 JHAA COc1ccc(OC)c(NC(=O)C(=O)[C@H](C(=O)c2ccccc2F)[C@H]2OC(=O)c3ccccc32)c1 100742156 SCYNTKUOZGLNSD-URXFXBBRSA-N 477.444 3.761 0 50 JHAA COc1ccc(-c2nn3c(nc2=O)-c2cc(Br)ccc2N2C(=O)CC[C@]23C)cc1 170620137 JSUIZFBDYNXJJJ-OAQYLSRUSA-N 453.296 3.557 0 50 JHAA O=C1[C@@H]2ON(c3ccc(Br)cc3)[C@H](c3cccnc3)[C@H]2C(=O)N1c1ccccc1 238924317 RYSRMNZBRQVREE-VAMGGRTRSA-N 450.292 3.895 0 50 JHAA O=C(CCN1Cc2ccccc2O[C@H](c2ccccc2)C1)NC[C@H]1CCCN(c2ncccn2)C1 244774149 POPZLTKPBAXHCT-GJZUVCINSA-N 471.605 3.835 0 50 JHAA Cc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3ccc4[nH]c([C@H]5CCCO5)nc4c3)C2)s1 247818031 FGMZPYGJDVTEIF-HNAYVOBHSA-N 474.608 3.824 0 50 JHAA CC1CCN(c2nc(O)c3c(n2)NC(=O)[C@H](CC(=O)Nc2ccc(Cl)c(Cl)c2)C3)CC1 253537555 PCLCBYVOYKISLH-LBPRGKRZSA-N 464.353 3.865 0 50 JHAA Cc1cc(NC(=O)[C@@H](OC(=O)[C@@H](NC(=O)c2ccccc2)c2ccccc2)c2ccccc2)no1 390832703 JZUMVQOKIBKTSB-ZEQRLZLVSA-N 469.497 4.377 0 50 JHAA Cc1cccc(=O)n1CCC(=O)N1CCC2(CC1)Cc1cccc(c1)Oc1cccc(c1)CCNC2=O 952862465 ADHISVHONJREPP-UHFFFAOYSA-N 499.611 3.863 0 50 JHAA O=C(N[C@H]1CCCN(c2ccc(Br)cc2)C1=O)c1csc(=NC2CCCCC2)[nH]1 1875318458 QPOMSDLXZWRCNM-KRWDZBQOSA-N 477.428 3.998 0 50 JHAA O=C(Nc1ccc(Cl)cc1Cl)[C@H]1CCCCN1CC1=Nc2ccccc2S(=O)(=O)N1 2325706259 UVBMLMAANXRXQH-QGZVFWFLSA-N 467.378 3.809 0 50 JHAA Cc1nc(COc2ccc(CNc3cc4c(cc3N3CCCCC3)n(C)c(=O)n4C)cc2)no1 2325759430 SYQMSOSAFRDOLU-UHFFFAOYSA-N 462.554 3.750 0 50 JHAA O=C(NC[C@@H](O)COc1ccc2c(c1)OCO2)Nc1nc2c(s1)C[C@@H](c1ccccc1)CC2 2325824725 NWEOKHDNSAXJKI-DLBZAZTESA-N 467.547 3.706 0 50 JHAA Cc1oc(-c2cccc(C(F)(F)F)c2)nc1C(=O)N[C@@H](Cc1c(F)cncc1F)C(=O)O 2325861899 CBSBXPGTZHOGNU-HNNXBMFYSA-N 455.339 3.768 0 50 JHAA COC(=O)c1cccc(N2C(=O)[C@@H]3C4c5ccccc5C(C(C)=O)(c5ccccc54)[C@@H]3C2=O)c1 1091364 JOLPKSJMDNJWEK-WUIRLBBUSA-N 451.478 3.613 0 50 JHAA COC(=O)c1ccc(COC(=O)c2ccc(C(=O)OCc3ccc(C(=O)OC)cc3)cc2)cc1 1141000 MXUWRYNDVMBGHP-UHFFFAOYSA-N 462.454 3.974 0 50 JHAA CCOC(=O)C1=C(c2ccccc2)NC(=S)N[C@@H]1c1cc(Br)c(OC)cc1OC 1164801 JDGIUYLXLGCNNV-LJQANCHMSA-N 477.380 3.960 0 50 JHAA CC(=O)Nc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2ccc(C(=O)O)c(O)c2)cc1 2196949 ZLPHJFVPRQDJKY-UHFFFAOYSA-N 493.501 3.536 0 50 JHAA O=C(NCc1ccccc1)c1ccc(NC(=S)NC(=O)c2cncc(Br)c2)cc1 2826584 NFXDKEJLVFZJPE-UHFFFAOYSA-N 469.364 3.901 0 50 JHAA COc1ccc(CCNC(=O)c2ccccc2C(=O)NCCc2ccc(OC)c(OC)c2)cc1OC 8444326 UQELUQDLAWEBMG-UHFFFAOYSA-N 492.572 3.666 0 50 JHAA COC(=O)c1cc(CNC(=O)/C=C/c2cccc(F)c2)cc(NS(=O)(=O)c2cccs2)c1 11785319 RDXCDBCRTWOMHO-BQYQJAHWSA-N 474.535 3.804 0 50 JHAA COc1cccc(C[C@]2(C3CCN(Cc4ccc(OC(F)(F)F)cc4)CC3)NC(=O)N(C)C2=O)c1 11881622 PULYRIPZXIYVNB-XMMPIXPASA-N 491.510 3.969 0 50 JHAA COC(=O)c1c(S(=O)(=O)Nc2cc(C)cc(C)c2)sc2c1CCN(C(=O)c1cncs1)C2 11912300 OCEMIHYUCYBSEE-UHFFFAOYSA-N 491.616 3.607 0 50 JHAA COC(=O)c1ccc(-c2cc(Cl)cc3c2O[C@@H](CNC(=O)c2cc4ncccn4n2)C3)cc1 12023049 BIMPRKAOISTRMO-GOSISDBHSA-N 462.893 3.570 0 50 JHAA COc1ccc(CCNC(=O)CN(c2ccccc2C)S(=O)(=O)c2ccc(C)cc2)cc1 13424491 VMZOSQXXEJBANM-UHFFFAOYSA-N 452.576 3.866 0 50 JHAA CC(C)Cn1c(CNC(=O)[C@@H]2COc3ccccc3O2)nnc1SCc1ccccc1F 15066624 DNDOAVPVLMPPGO-FQEVSTJZSA-N 456.543 3.822 0 50 JHAA O=C(CN(c1ccccc1)S(=O)(=O)c1ccc(F)cc1)N1CCN(c2ccc(F)cc2)CC1 16448233 YCUSYROVBDWBLZ-UHFFFAOYSA-N 471.529 3.509 0 50 JHAA CC[C@@]1(C2CCN(Cc3ccc4nsnc4c3)CC2)NC(=O)N(Cc2ccc3c(c2)OCO3)C1=O 19113437 CMOPLVGCZQWHDA-VWLOTQADSA-N 493.589 3.533 0 50 JHAA CCOc1cccc(N2C(=O)[C@H]3[C@@H](c4ccccc4C(=O)O)N(c4ccccc4)O[C@H]3C2=O)c1 230018861 MXEXZYNIEJUBQB-YTFSRNRJSA-N 458.470 3.835 0 50 JHAA Cc1cc(C)c2c(c1)[C@]1(C(=O)N2)[C@@H]2C(=O)N(c3ccc4ccccc4c3)C(=O)[C@H]2[C@@H]2CCCN21 248342589 YLUQWJAHLLAJBJ-KKQCDPINSA-N 451.526 3.888 0 50 JHAA Cc1ccc(C(=O)NC[C@H](C)Oc2ccc(CN3CCN(Cc4cccnc4)CC3)cc2)s1 299778773 NMXAEBAZJXXARX-FQEVSTJZSA-N 464.635 3.967 0 50 JHAA Cc1ccc2cc1OCCn1cc(nn1)COc1cccc(c1)CN1CCC[C@@]3(CCN(C3)C2=O)C1 1704322009 BJQMOHLBKHYPSH-MUUNZHRXSA-N 487.604 3.686 0 50 JHAA O=C(COc1cccc(Cl)c1)NC1CC(n2cc(COc3cccc(C(F)(F)F)n3)nn2)C1 1875320335 PLLHKNUZJJJNSJ-UHFFFAOYSA-N 481.862 3.823 0 50 JHAA Cn1cncc1[S@](C)(=O)=NC(=O)c1ccc(Oc2ccc(F)cc2Br)nc1 1875354968 WBLHQJRLKZZUPG-MHZLTWQESA-N 453.293 3.806 0 50 JHAA Cn1c(S)nnc1CCCNC(=O)Nc1ccc(Br)cc1-c1nc(C2CC2)no1 2325824279 XDCBWBAAGLBPEL-UHFFFAOYSA-N 478.376 3.548 0 50 JHAA CS(C)(=O)=Nc1ccnc(C(=O)N[C@H](Cc2ccc(F)cc2)[C@@H]2COc3ccccc3O2)c1 2325862109 JNGHSVIJQIIBME-XXBNENTESA-N 469.538 3.761 0 50 JHAA COc1ccc(N(CC(=O)Nc2ccc(NC(C)=O)cc2)S(=O)(=O)c2ccc(C)cc2)cc1OC 638142 GMGOQVRXQTZYBK-UHFFFAOYSA-N 497.573 3.805 0 50 JHAA Cc1ccc(Cl)cc1N1CCN(C(=O)CN(C)S(=O)(=O)c2cc(Cl)ccc2Cl)CC1 1103090 QZHCNHIVZCXASZ-UHFFFAOYSA-N 490.840 3.925 0 50 JHAA CCCN(CCC)S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2C(N)=O)CCCC3)cc1 1195400 OVUHWNVIGRUQHD-UHFFFAOYSA-N 463.625 3.789 0 50 JHAA CCOC(=O)[C@H](NC(=O)/C(=C\c1ccc(Br)cc1)NC(=O)c1ccccc1)C(C)C 8926157 JOLIISVIYXLUMH-IAERKFLBSA-N 473.367 3.924 0 50 JHAA CCC[C@]1(C2CCN(C(=O)c3cc(F)c(F)cc3F)CC2)NC(=O)N(CC[C@@H]2CCCN2C)C1=O 12041491 LTDDUCJEAWAUGF-SSOJOUAXSA-N 494.558 3.531 0 50 JHAA COc1ccc(OC)c(N(CC(=O)NCCSCc2ccco2)S(=O)(=O)c2ccccc2)c1 13427574 ZXPDRACEJWCPQF-UHFFFAOYSA-N 490.603 3.542 0 50 JHAA CC(=O)c1ccccc1-c1ccc2c(c1)C[C@H](CNC(=O)c1nn(C)c(=O)c3ccccc13)O2 14995969 BFUIHSIOJFPTPH-LJQANCHMSA-N 453.498 3.537 0 50 JHAA COc1ncc2cc(C(=O)Nc3cc(C(=O)NCc4cccc(Cl)c4)ccc3Cl)c(=O)[nH]c2n1 103250300 CQKBSRPVZZLCJE-UHFFFAOYSA-N 498.326 3.816 0 50 JHAA in-vitro O=C(COc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1)NC[C@H]1CC[C@H](C(=O)O)CC1 252444376 NKHPKUWUFDZUQS-JCNLHEQBSA-N 451.475 3.552 0 50 JHAA biogenic O=C(O)c1ccc2c(c1)c([C@H](C(=O)O)N1C[C@H]3C[C@H](C1)c1cccc(=O)n1C3)cn2Cc1ccccc1 263586891 ZICYIJHPNSQZML-YOPMBXEFSA-N 497.551 3.795 0 50 JHAA biogenic Cc1nnc(CN2C[C@@H]3C[C@H](C2)[C@@H]2CCCC(=O)N[C@H](C(C)C)CC[C@@H](C)CC(=O)N2C3)s1 1857725081 VWEHQNXXZSRMKD-YYDGMXKLSA-N 475.703 3.627 0 50 JHAA Cc1cccc2c1OC[C@H](NC(=O)NCC[C@@H]1CN(c3ncnc4n[nH]cc34)c3ccccc31)C2 1875287898 FLAHOHWBQTUFBO-RTBURBONSA-N 469.549 3.590 0 50 JHAA Cc1ccc(Nc2nccc(C(F)(F)F)n2)cc1C(=O)N[C@@](C)(COc1ccccc1)C(N)=O 1875318887 YJVSGLRMJDZRKY-QFIPXVFZSA-N 473.455 3.600 0 50 JHAA COc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3nn(C)c(C)c3Br)cc2)cc1 675773 PLYRYBXEAPIEOD-UHFFFAOYSA-N 479.356 3.553 0 50 JHAA CCOc1ccccc1N(CC(=O)NCCSCc1c(F)cccc1Cl)S(C)(=O)=O 2815981 CAPRMBOBAMOJSC-UHFFFAOYSA-N 475.007 3.693 0 50 JHAA COc1ccc(CCNC(=O)CN(c2ccccc2OC)S(=O)(=O)c2ccc(C)cc2)cc1OC 2953549 FFUXJVGRMPOCLQ-UHFFFAOYSA-N 498.601 3.575 0 50 JHAA CCOC(=O)[C@H]1CCCN(C(=O)c2cc3nc(-c4ccc5c(c4)OCO5)cc(C(F)(F)F)n3n2)C1 8681019 SHQBGJPFDOHPBK-AWEZNQCLSA-N 490.438 3.559 0 50 JHAA COc1ccc(CN2CCOc3ccc(CN4CCC(O)(c5cccnc5)CC4)cc3C2)cc1OC 12024533 ZPXIGJLMSJSXGZ-UHFFFAOYSA-N 489.616 3.977 0 50 JHAA Cc1n[nH]c(CC(=O)N2CCOc3ccc([C@H](O)C(c4ccccc4)c4ccccc4)cc3C2)n1 12038236 MQYXJUCNCIMZRB-NDEPHWFRSA-N 468.557 3.942 0 50 JHAA O=C(c1ccc(-c2ccco2)cc1)N1CCC2(CC1)C[C@H]2C(=O)N1CCN(c2ccccn2)CC1 12208132 JRRHASXKBKTPKZ-QHCPKHFHSA-N 470.573 3.933 0 50 JHAA O=C(c1cnccn1)N1CCOc2ccc(CN3CCC(OCc4ccccc4)CC3)cc2C1 14881875 XWMMFCUWUMXVRP-UHFFFAOYSA-N 458.562 3.693 0 50 JHAA Cc1cc(Cl)ccc1O[C@@H](C)C(=O)N1CCC2(CC1)C[C@H]2C(=O)N1CCN(c2ccccn2)CC1 14953754 JKFMBDVYVZSUHI-UNMCSNQZSA-N 497.039 3.788 0 50 JHAA COCc1ccc(C(=O)Nc2ccc(-c3nc(CNC(=O)c4cc(C)nc(C)n4)c(C)o3)cc2)o1 14999554 WIJLQSSQSSHRBV-UHFFFAOYSA-N 475.505 3.979 0 50 JHAA Cc1c(C(=O)N2CCN(Cc3ccccc3)CC2)cnn1-c1nccc(-c2ccccc2F)n1 15001786 NHBLBXYVZLIIRY-UHFFFAOYSA-N 456.525 3.735 0 50 JHAA CCOC(=O)C1(Cc2ccc(OC)cc2)CCN(S(=O)(=O)c2cccc(Cl)c2)CC1 15065695 UMTMUGDGGFJHLL-UHFFFAOYSA-N 451.972 3.925 0 50 JHAA COc1cc([C@@H]2[C@H]3CCCC[C@@]3(O)CCN2CC(=O)NCc2ccccc2)cc(OC)c1OC 15953720 SGGYYSCWAPCMGF-FZBZCGEPSA-N 468.594 3.697 0 50 JHAA biogenic Cc1cc(C)cc(N(CC(=O)N2CCN(Cc3ccccc3)CC2)S(=O)(=O)c2ccccc2)c1 19869034 XYEDPCFFHUZGPN-UHFFFAOYSA-N 477.630 3.843 0 50 JHAA O=C1[C@@H]2[C@@H]3CCCN3[C@@]3(C(=O)Nc4c(Cl)cccc43)[C@H]2C(=O)N1c1cccc2ccccc12 138244180 NVXIQRPWPCLIEH-GQNXPXPTSA-N 457.917 3.924 0 50 JHAA O=C(NCc1cc(F)ccc1F)C1CCN(C(=O)c2ncn3c2CO[C@@H](c2ccc(F)cc2)C3)CC1 169758623 BSMNHSHKTHBRCB-HSZRJFAPSA-N 498.505 3.741 0 50 JHAA C[C@@H](C(=O)NCCN1Cc2ccccc2O[C@@H](c2ccccc2F)C1)c1n[nH]c(=O)c2ccccc12 216137203 IEQAWYCHGBSWSI-IQGLISFBSA-N 486.547 3.918 0 50 JHAA CCOC(=O)C1=C(C)[C@H]2[C@@H]3C(=O)N(c4ccc(OCC)cc4)C(=O)[C@@H]3[C@@]1(C)[C@@H]1C(=O)N(c3ccc(OCC)cc3)C(=O)[C@H]21 239159544 MHVMSWYLOIBQDP-HNTSVLKXSA-N 586.641 3.925 0 50 JHAA O=C(NCCN1CCOCC1)c1ccc(N2CCC(NCc3cc4ccccc4s3)CC2)cc1 299767211 PIMFGVSOSFAWIF-UHFFFAOYSA-N 478.662 3.722 0 50 JHAA Cc1cc(C(=O)NC2CCN(C(=O)c3cccc(-c4cnc5nc(O)n(C)c5c4)c3)CC2)c(C)o1 475230446 HHUBHRHOAFURBN-UHFFFAOYSA-N 473.533 3.585 0 50 JHAA COc1cc(-c2nc(-c3cc(OC)c(O)c(OC)c3)[nH]c2-c2oc(C)cc(=O)c2O)ccc1O 1857526261 KJDPJNFDUFCXLG-UHFFFAOYSA-N 466.446 3.815 0 50 JHAA O=C(c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1)N1CCCC[C@H]1c1nc2ccccc2[nH]1 1875326917 LEYYOIUZKPRAOL-FQEVSTJZSA-N 488.997 3.605 0 50 JHAA COc1ccc(NS(=O)(=O)c2ccc(-n3nccn3)cc2)cc1NC(=O)C1CCCCC1 1875336121 SMLJEGPDXBHOJM-UHFFFAOYSA-N 455.540 3.596 0 50 JHAA CCOC(=O)c1ccc(NC(=S)NC(=O)c2ccc(Cn3cc(Br)cn3)cc2)cc1 649594 HMACXKWNKLLJOT-UHFFFAOYSA-N 487.379 3.997 0 50 JHAA CCOc1ccccc1C1C(C(=O)OC)=CN(Cc2ccc3c(c2)OCO3)C=C1C(=O)OC 1130178 XSMDEMDJSCPBAM-UHFFFAOYSA-N 451.475 3.527 0 50 JHAA COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)NCc2ccc(Cl)cc2)cc1 1203015 MXKQPKWMZUCWBK-UHFFFAOYSA-N 472.994 3.898 0 50 JHAA COCC(=O)Nc1cc(C(=O)N[C@H](C)Cc2ccsc2)c2c(c1)nc(-c1ccncc1)n2C 11782342 PXTQNTUDRJLTIX-OAHLLOKOSA-N 463.563 3.643 0 50 JHAA CCc1cc(C(=O)NCc2c(C)ncc3c2CCN(C(=O)/C=C/c2ccccc2Cl)C3)n(C)n1 11785619 YHNYASSPJMNWFE-MDZDMXLPSA-N 477.996 3.867 0 50 JHAA COc1ccc(CNC(=O)CC[C@@H]2CCCN(Cc3nc4ccccc4n3C)C2)c(OC)c1 11820081 YHLJGRGOBBLVFQ-IBGZPJMESA-N 450.583 3.899 0 50 JHAA Cc1cnc(SC[C@@H]2CCCO2)nc1[C@@H]1CCCN(C(=O)c2ccc3c(c2)OCCO3)C1 12028675 ODZMOLXWLUVSSW-MOPGFXCFSA-N 455.580 3.847 0 50 JHAA CC(=O)N1CCN(C(=O)c2cnn(-c3ncc(C)c(-c4ccc(F)cc4)n3)c2-c2cccs2)CC1 14955492 UMZWYHVZJRVVTM-UHFFFAOYSA-N 490.564 3.810 0 50 JHAA C[C@H](NC(=O)COc1ccccc1)c1nnc2n1CCN(Cc1cc3ccccc3s1)CC2 14957214 URZXAHOUMQALDF-SFHVURJKSA-N 461.591 3.807 0 50 JHAA CC(C)Cn1cc(C(=O)N(C)Cc2ccc(-n3cccn3)cc2)c(=O)c(C(=O)N2CCCCCC2)c1 14962857 XSROFKZLXDRYPL-UHFFFAOYSA-N 489.620 3.978 0 50 JHAA CC[C@H]1CCCCN1C(=O)c1c(COc2ccc(C)cc2)n(CCN2CCOCC2)c(C)cc1=O 14980490 NLMYXFMODMVXIJ-QHCPKHFHSA-N 481.637 3.781 0 50 JHAA O=C1CC[C@@](CCC(=O)N2CCC[C@H](C(=O)c3ccccc3)C2)(Cc2ccc3c(c2)OCO3)N1 14984413 HJEAIIRSJCPYTA-KDYSTLNUSA-N 462.546 3.508 0 50 JHAA O=C(Nc1ccc(N2C(=O)[C@H]3CC=CC[C@H]3C2=O)cc1)c1ccc(N2C(=O)[C@H]3CC=CC[C@H]3C2=O)cc1 17744743 JLQPTLUYJJYSHO-WAPCQROESA-N 495.535 3.850 0 50 JHAA COc1ccc([C@H]2CC(c3cccs3)=NN2C(=O)CSC(=S)N2CCOCC2)cc1 39959692 XMZXBSYOPVRIQO-GOSISDBHSA-N 461.634 3.785 0 50 JHAA COc1cc2c(cc1OC)CN(Cc1coc(O)c(CN3CC[C@@H](c4ccccc4)C3)c1=O)CC2 226890381 BDOYTXBPSGUHRT-OAQYLSRUSA-N 476.573 3.910 0 50 JHAA O=C(O)CCN1C(=O)[C@@H]2[C@H](C1=O)[C@H]1C[C@@H]2[C@@H]2[C@@H](c3ccccc3)c3sc(=O)n(-c4ccccc4)c3S[C@H]12 238950805 ZQDILCLXKJGWQQ-AWOLDDKUSA-N 532.643 3.847 0 50 JHAA CCCC[C@H](C(=O)OCC(=O)c1ccc(Cl)cc1)N1C(=O)[C@H]2[C@H]3C=C[C@@H]([C@H]4C[C@H]43)[C@H]2C1=O 239339194 LUVMLAFXFMGZBS-WZPGBXLZSA-N 455.938 3.678 0 50 JHAA CN1C(=O)[C@@H]([C@H](c2ccc(F)cc2)[C@@H]2C(=O)c3ccccc3N(C)C2=O)C(=O)c2ccccc21 248026213 MABCJNALMSRMQF-WBDAEOGXSA-N 456.473 3.860 0 50 JHAA COc1ccc(CCN2C[C@@H](C(=O)N[C@@H]3CCCc4c3[nH]c3ccccc43)CC2=O)cc1OC 409415241 XVJNORQHUYGBAZ-PGRDOPGGSA-N 461.562 3.770 0 50 JHAA Cc1cccc(NC(=O)N2CCC[C@@H](C(=O)N3CCC(C(=O)N4CCC(C)CC4)CC3)C2)c1 488853283 MGODVBHFPIFUAC-JOCHJYFZSA-N 454.615 3.736 0 50 JHAA C[C@H]1Oc2ccc(NC(=O)c3cc(S(=O)(=O)N4c5ccccc5C[C@H]4C)ccc3F)cc2NC1=O 729170850 AQJOKZUDCCTKDW-HUUCEWRRSA-N 495.532 3.937 0 50 JHAA COc1ccc([C@]2(C)NC(=O)N(CC(=O)NC[C@@H]3CC4c5ccccc5C3c3ccccc34)C2=O)cc1 917369641 NKPFWVVHBLGOFC-KKPZANBXSA-N 495.579 3.876 0 50 JHAA O=C1CCc2ccc(O)c(c2)Oc2cccc(c2)[C@@H]2CN(C(=O)c3ccc(Cl)cn3)C[C@H]2N1 1875240692 XKBUHDNVAOBBHS-PZJWPPBQSA-N 463.921 3.904 0 50 JHAA Cc1ccc(C(=O)N[C@@H](Cc2cccc(Cl)c2)C(=O)O)c(-n2cc([C@H](C3CC3)N(C)C)nn2)c1 1875353732 DLYVHABAIMRTAA-REWPJTCUSA-N 481.984 3.668 0 50 JHAA Cn1ncc(C(=O)NC[C@H]2CCC3(CCN(C(=O)OC(C)(C)C)CC3)CO2)c1Cc1ccccc1 2325825165 GZWMBOOGAUYUGQ-OAQYLSRUSA-N 482.625 3.937 0 50 JHAA COc1cc(-c2nc3sc4c(c3c(=O)[nH]2)CC[C@@H](C)C4)cc(Br)c1OS(C)(=O)=O 2818290 NEJAQJRHDNMQBO-SECBINFHSA-N 499.408 3.886 0 50 JHAA CCOc1ccc(CN2CCC([C@@]3(CC)NC(=O)N(C[C@H]4COc5ccccc5O4)C3=O)CC2)cc1 11871730 SPJYUJCZMHXXGD-NEKDWFFYSA-N 493.604 3.838 0 50 JHAA C[C@@H](Cc1ccc2c(c1)OCO2)CN1CCC2(CC1)C[C@@H]2C(=O)NCCc1nc2ccccc2n1C 12242577 UGEMCZGDBJGXKP-RBBKRZOGSA-N 488.632 3.942 0 50 JHAA Cc1ccc(NC(=O)C[C@H]2C(=O)N(Cc3ccccc3)C(=S)N2NC(=O)c2ccccc2)c(C)c1 12628203 OQJHODCBOFNAEM-QHCPKHFHSA-N 486.597 3.975 0 50 JHAA CCn1nc(C(=O)N2CCN(c3ccccc3)CC2)c2c1CCN(C(=O)c1ccc(F)cc1Cl)C2 14536089 ARYPEDTYABCACT-UHFFFAOYSA-N 495.986 3.856 0 50 JHAA Cc1ccc(C(=O)NCCc2nnc3n2CCN(Cc2ccc(CN4CCCCC4)s2)CC3)cc1 14881392 MNLRHTDREBHPDP-UHFFFAOYSA-N 492.693 3.665 0 50 JHAA CCOc1cccc(CN2CCc3c(C(=O)N4CCc5ccccc5C4)c(OC)cc(=O)n3CC2)c1 19741105 UHUBYVFMNXLQDO-UHFFFAOYSA-N 487.600 3.512 0 50 JHAA COc1cc(Br)c(CN2CCN(Cc3cc(OC)c(OC)c(OC)c3)CC2)cc1OC 19789349 KURQYMCELUDPBS-UHFFFAOYSA-N 495.414 3.810 0 50 JHAA COc1ccc(-c2nc(CN3CCN(C(=O)c4ccccc4OC)CC3)c(C)o2)cc1OC 20537644 QTZPAOPVGBCDCD-UHFFFAOYSA-N 451.523 3.634 0 50 JHAA Cn1cc(C2=NN(c3nc(-c4cccs4)cc(C(F)(F)F)n3)[C@](O)(C(F)(F)F)C2)cn1 20613856 YUUOATKOBOEOHM-OAHLLOKOSA-N 462.379 3.823 0 50 JHAA COc1cccc(CN[C@@H]2C[C@@H](C(=O)NCCc3ccc4c(c3)OCO4)N(Cc3ccccc3)C2)c1 32541193 AQONWONEHNLXRJ-RSXGOPAZSA-N 487.600 3.516 0 50 JHAA CCS(=O)(=O)c1ncc(CN2CCC(C(=O)c3ccccc3)CC2)n1Cc1ccccc1 55036023 UILHAIDSISZEHU-UHFFFAOYSA-N 451.592 3.820 0 50 JHAA CC1(C)CC(=O)c2c(C(F)(F)F)nn(-c3ccc(C(N)=O)c(N[C@H]4CC[C@@H](O)CC4)c3)c2C1 102249129 ZFVRYNYOPQZKDG-MQMHXKEQSA-N 464.488 3.861 0 50 JHAA in-vitro Cc1ccc([C@H]2Cn3cnc(C(=O)N4CCC(C(=O)NCc5ccc(F)cc5)CC4)c3CO2)cc1 169758922 OTIPESNIDYQNPG-XMMPIXPASA-N 476.552 3.771 0 50 JHAA CCC(=O)OC1=C(C)[C@H]2[C@@H]3C(=O)N(c4ccc(F)cc4)C(=O)[C@@H]3[C@@]1(C)[C@@H]1C(=O)N(c3ccc(F)cc3)C(=O)[C@H]21 239135318 LBKPIKRSXFAXHI-VJGSTCJFSA-N 534.515 3.753 0 50 JHAA CC1=C[C@@H]2[C@@H]3C(=O)N(C[C@@H]4CCCO4)C(=O)[C@H]3[C@H](C(=O)c3ccccc3)N2c2ccc(C)cc21 253387490 XKOMBGNMIFIQPY-WJYDCKGNSA-N 456.542 3.632 0 50 JHAA CC(=O)O[C@H]1C[C@]2(O)[C@@H]3CC[C@@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@]2(C)[C@@H]1C1=CC(=O)OC1 253498893 ANNNOIZFDGPVNC-GBUWCWKVSA-N 474.594 3.717 0 50 JHAA biogenic CCN1CCN(C(=O)c2ccc(N3CCC(NCCN4CC[C@H](c5ccccc5)C4)CC3)cc2)CC1 299779361 TYPCIBZBPABGIZ-MHZLTWQESA-N 489.708 3.512 0 50 JHAA C[C@]1(c2ccc3ccccc3c2)NC(=O)N(CC(=O)N2CCC[C@H]2c2ccc3c(c2)OCO3)C1=O 728305588 CLPJLNCRPPVPLU-KDYSTLNUSA-N 471.513 3.699 0 50 JHAA Cc1nc(-c2cccc(C(F)(F)F)c2)[nH]c1C(=O)Nc1cccc([C@@]2(C)NC(=O)NC2=O)c1 1441373065 PDOBGLCIDPYKFG-OAQYLSRUSA-N 457.412 3.711 0 50 JHAA NC(=O)[C@@H](OC(=O)[C@H]1CCN(c2cc(Cl)ccc2Cl)C1=O)c1cccc(Br)c1 2325843790 PWMBLHMJYBENKE-BBRMVZONSA-N 486.149 3.879 0 50 JHAA COc1ccc(Br)cc1S(=O)(=O)N(CC(=O)N1CCCCC1)c1ccccc1 1154545 PVDBSCWXCXBKBG-UHFFFAOYSA-N 467.385 3.666 0 50 JHAA Cc1c(CN2C(=S)N(c3ccccc3)C(=O)[C@@H]2CC(=O)Nc2ccc(Cl)cc2)cnn1C 2760359 SPDDWYLZZOCZII-FQEVSTJZSA-N 467.982 3.913 0 50 JHAA CSc1ccccc1-n1nnnc1SCCSc1ccccc1-n1nnnc1SC 2856131 WZOJMBLLBQYMIJ-UHFFFAOYSA-N 474.666 3.966 0 50 JHAA CC(C)C[C@H](C(=O)OCC(=O)c1ccc(Br)cc1)N1C(=O)c2ccccc2C1=O 2994983 BJGWTURFYXMHRA-GOSISDBHSA-N 458.308 3.886 0 50 JHAA O=C(N[C@H]1CCS(=O)(=O)C1)/C(=C\c1cccc(Oc2ccccc2)c1)NC(=O)c1ccccc1 4012781 YGURKIKIAMTZAJ-MQMHFVAESA-N 476.554 3.553 0 50 JHAA COC(=O)c1cc(CNC(=O)c2cnsn2)cc(NC(=O)c2cccc(C(F)(F)F)c2)c1 11813337 ARRVTSQMJJJOGF-UHFFFAOYSA-N 464.425 3.526 0 50 JHAA C[C@]1(C2CCN(Cc3c[nH]nc3-c3ccccc3)CC2)NC(=O)N(Cc2ccc(F)cc2)C1=O 11911886 QEQBKPVQUQMZRF-AREMUKBSSA-N 461.541 3.939 0 50 JHAA Cc1ccc(F)c(CNC(=O)c2cn(C3CC3)cc(C(=O)NCc3ccccc3)c2=O)c1F 12052732 GCYZXKNWMWWQAY-UHFFFAOYSA-N 451.473 3.630 0 50 JHAA C[C@H](Oc1cccc(Cl)c1)C(=O)NC[C@H]1Cc2cc(-c3ccc(C(N)=O)cc3)ccc2O1 14881830 FOSZYUAVTYGUGF-OYHNWAKOSA-N 450.922 3.993 0 50 JHAA Cc1ncsc1CCC(=O)NCc1nc(-c2cccc(NC(=O)[C@@H]3CCCN(C)C3)c2)oc1C 15003089 ONJWXVXBPXOGBJ-LJQANCHMSA-N 481.622 3.944 0 50 JHAA Cc1ccc(-c2nn(-c3ccccc3)cc2/C=c2\sc3nc(-c4ccncc4)nn3c2=O)cc1 16266139 SZMZUACQUPEIJF-JCMHNJIXSA-N 462.538 3.922 0 50 JHAA COc1ccccc1C=C(c1nnnn1-c1ccc(C)cc1)c1nnnn1-c1ccc(C)cc1 16286623 LUCIXGDFMMZCSX-UHFFFAOYSA-N 450.506 3.852 0 50 JHAA O=C(Nc1ccc2c(c1)OCCO2)[C@@H]1CCCN(S(=O)(=O)c2cc(Cl)ccc2Cl)C1 16474977 FOGPQNIXOFBRMM-CYBMUJFWSA-N 471.362 3.804 0 50 JHAA CC[C@H](C)C(=O)Nc1c(C(=O)OC)n(C[C@@H]2CCCO2)c2ncc(N[C@H](C)C(C)(C)O)cc12 104414256 XSMXIMGCGAPBFK-UXLLHSPISA-N 460.575 3.558 0 50 JHAA O=C1[C@H]2[C@@H]3C=C[C@H]([C@H]2C(=O)N1c1ccc(Cl)cc1)[C@H]1C(=O)N(c2ccc(Cl)cc2)C(=O)[C@H]31 239338808 LGSCZYAJYQFHDG-RKGSWTEASA-N 467.308 3.721 0 50 JHAA CN1CCC(c2nnc3sc(-c4cc(I)ccc4Cl)nn23)CC1 823765937 DTHADYQQHYKDAV-UHFFFAOYSA-N 459.744 3.920 0 50 JHAA Cc1ccc(CCC2CCN(C(=O)COC(=O)Cn3cccc(C(F)(F)F)c3=O)CC2)cc1 907544128 OIKSYFCFMKHPSK-UHFFFAOYSA-N 464.484 3.590 0 50 JHAA CN(CCO)C[C@H](O)Cn1c2ccc(Br)cc2c2cc(Br)ccc21 626509 YCGMSOVSEWLDIR-AWEZNQCLSA-N 456.178 3.605 0 50 JHAA C[C@@H](Oc1ccc(Cl)cc1Cl)C(=O)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1 651653 XHECEPWEIJKYSS-GFCCVEGCSA-N 467.334 3.990 0 50 JHAA O=C(COc1ccc(Cl)cc1)N[C@H]1CCCC[C@@H]1NC(=O)COc1ccc(Cl)cc1 672781 LEQBLXABXPRPMF-PMACEKPBSA-N 451.350 3.995 0 50 JHAA CCOc1ccccc1N(CC(=O)Nc1ccc2c(c1)OCO2)S(=O)(=O)c1ccccc1 869376 FPAVOMKBTYXECD-UHFFFAOYSA-N 454.504 3.648 0 50 JHAA COc1cccc(N(CC(=O)Nc2ccc(OC)cc2OC)S(=O)(=O)c2ccccc2)c1 972283 BIRPIAWEJOHUBN-UHFFFAOYSA-N 456.520 3.546 0 50 JHAA COc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(C(C)=O)c2)c2ccccc2)cc1OC 983114 SNPQNRAEHCBJCT-UHFFFAOYSA-N 468.531 3.740 0 50 JHAA CS(=O)(=O)N(CC(=O)Nc1cccc(C(F)(F)F)c1)c1ccc(I)cc1 1149345 MBFTXOXLFDJCCC-UHFFFAOYSA-N 498.264 3.715 0 50 JHAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3c[nH]c4ccccc34)c(=O)n2[C@@H]1c1ccc(Cl)cc1 2075663 QBLJOOORDZKAKW-ZRELAVNMSA-N 477.973 3.933 0 50 JHAA COC(=O)c1cc(OC)c(OC)cc1NC(=O)COc1ccc(Br)cc1Cl 2835518 KEYLLIFUGRCDRA-UHFFFAOYSA-N 458.692 3.924 0 50 JHAA Cc1cccc(C(=O)NCc2nnc(SCC(=O)c3ccc(Br)cc3)n2C)c1 2841112 RDPWWUOAQBFUQL-UHFFFAOYSA-N 459.369 3.791 0 50 JHAA O=C(NCCc1ccccn1)[C@@H]1CC12CCN(C(=O)c1csc(-c3cccs3)n1)CC2 11786101 LMQLVHHLIJAZHJ-KRWDZBQOSA-N 452.605 3.868 0 50 JHAA CCC[C@]1(C2CCN(Cc3c[nH]nc3-c3ccc(OC)cc3)CC2)NC(=O)N(C[C@H]2CCCO2)C1=O 11789251 DCDVBQQGRFSHFH-YIXXDRMTSA-N 495.624 3.567 0 50 JHAA Cc1nc(N2CCC(C(=O)N(Cc3ccncc3)C[C@H]3CCCO3)CC2)nc2ccc(F)cc12 11841396 LVPSROSEHOQWPQ-JOCHJYFZSA-N 463.557 3.897 0 50 JHAA O=C(NCCCc1ccncc1)c1cn(C[C@@H]2CCCO2)cc(C(=O)NC2CCCCCCC2)c1=O 12151816 JOPXSDFVAPEDLK-QHCPKHFHSA-N 494.636 3.628 0 50 JHAA CC1=NN(C(=O)c2ccc(COc3ccc(I)cc3)o2)[C@](O)(C(F)F)C1 13958443 FUECOFNDZLKOJF-QGZVFWFLSA-N 476.217 3.639 0 50 JHAA CCN1CCC[C@H]1CNC(=O)c1nn(CCOC)c2c1CN(Cc1cc3ccccc3s1)CC2 14541481 YZNOOJPTSGPTJA-FQEVSTJZSA-N 481.666 3.517 0 50 JHAA COCCCN1C(=O)N(Cc2ccc(OC)cc2)C(=O)C12CCN(Cc1ccc(OC)c(C)c1)CC2 14542336 PVSPNPDQNYAFMS-UHFFFAOYSA-N 495.620 3.848 0 50 JHAA CCC[C@]1(C2CCN(C(=O)c3cc(C)nc4ccccc34)CC2)NC(=O)N(C[C@H]2CCCO2)C1=O 20600614 GAFMGRVMUKECEF-NFQMXDRXSA-N 478.593 3.665 0 50 JHAA CN1CCC[C@@H](CNC(=O)c2cc(NC[C@@H]3CC=CCC3)cc(S(=O)(=O)NC(C)(C)C)c2)C1 39344535 FKMZUGRADZPTIS-UXHICEINSA-N 476.687 3.603 0 50 JHAA NC(=O)[C@H]1CCCN(Cc2ccc3c(c2)CN(Cc2nc(-c4ccccc4)cs2)CCO3)C1 55053254 IAUXCVAXXVSNTE-NRFANRHFSA-N 462.619 3.902 0 50 JHAA Cc1ccccc1-c1cccc(CN2C[C@@H](n3cnnn3)C[C@H]2C(=O)NCCc2ccccc2)c1 64023906 KECZHTVDIYXAPI-BDYUSTAISA-N 466.589 3.823 0 50 JHAA CN1CCC[C@H](C(=O)N2CCC([C@H](Cc3ccccc3)N(C(=O)c3ccccn3)C3CC3)CC2)C1 104512799 MEQIRHFBNFIBOS-IGKIAQTJSA-N 474.649 3.878 0 50 JHAA Cc1ccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@@H]5CC=C[C@@H](C)[C@H]5C4=O)c(C)c3)CC2=O)cc1 245242202 JCELJHDYBMNUSS-VNRYTLISSA-N 472.541 3.964 0 50 JHAA C[C@@H]1N[C@]2(C(=O)N(Cc3ccccc3Cl)c3ccccc32)[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]12 247986731 ZQDXUEHIPIDKFB-IEYXVUCYSA-N 485.971 3.875 0 50 JHAA C[C@@]1(c2ccc3ccccc3c2)NC(=O)N(CC(=O)N2CCC(c3c[nH]c4ncccc34)CC2)C1=O 919750150 TVOFJWKEPCHONK-NDEPHWFRSA-N 481.556 3.889 0 50 JHAA COc1ccc(CC(=O)O)cc1S(=O)(=O)Nc1ccccc1NC(=O)c1ccc2ccccc2n1 1875258603 ZKRFZBCJQKTFSV-UHFFFAOYSA-N 491.525 3.924 0 50 JHAA COc1cc2cc(COC(=O)C3=C(C)NC(=O)N[C@H]3c3cccc(F)c3)cnc2cc1OC 1875302461 RBGRXZVIXXUOLD-QFIPXVFZSA-N 451.454 3.762 0 50 JHAA O=C(NCc1ccc(I)cc1)c1c(F)ccc(S(=O)(=O)CC2CC2)c1F 1875308869 DKFPYQILOIDDEY-UHFFFAOYSA-N 491.297 3.683 0 50 JHAA CNC(=O)CC1CCN(S(=O)(=O)c2cc(C(F)(F)F)ccc2N[C@H]2CC[C@@H]2C2CC2)CC1 1875342657 BKXOCSXNRVMALB-MSOLQXFVSA-N 473.561 3.843 0 50 JHAA CC1(C)Cc2cccc(S(=O)(=O)NC(=O)[C@@H]3C[C@H]3c3ccc(Br)cc3)c2O1 2325819910 UTELZSWAVRHCMG-JKSUJKDBSA-N 450.354 3.771 0 50 JHAA Cc1ccc(S(=O)(=O)N[C@H](CC(C)C)C(=O)Oc2ccc3c4c(c(=O)oc3c2)CCC4)cc1 627710 DFDYEYULIXRTID-JOCHJYFZSA-N 469.559 3.889 0 50 JHAA biogenic COc1cccc(C(=O)N[C@H](NC(=S)Nc2cccc(C(=O)O)c2)C(Cl)(Cl)Cl)c1 1232964 ZFZKZNSNMAWKEW-MRXNPFEDSA-N 476.769 3.806 0 50 JHAA CCCCOc1ccc(-c2nc3s/c(=C\c4cc(OC)c(OC)c(OC)c4)c(=O)n3n2)cc1 2263134 OXEVKZQDFBCKMA-ZHZULCJRSA-N 467.547 3.570 0 50 JHAA CS(=O)(=O)Nc1cc(CNCc2cccn2-c2ccccn2)cc(C(=O)Nc2ccccc2)c1 12150301 DNFAMSHKABHEFR-UHFFFAOYSA-N 475.574 3.786 0 50 JHAA COC(=O)c1c(S(=O)(=O)Nc2ccccc2)sc2c1CCN(C(=O)c1ccccc1F)C2 12184180 NTKNVQVTRGRQJT-UHFFFAOYSA-N 474.535 3.673 0 50 JHAA COc1ccccc1Cn1cc(C(=O)NCCC(C)C)c(=O)c(C(=O)N2CCc3ccccc3C2)c1 12217990 SFJDQIXZLZVKBE-UHFFFAOYSA-N 487.600 3.880 0 50 JHAA CCc1cc(C(=O)NCc2cc(NC(=O)c3ccccc3Cl)cc(C(=O)OC)c2)n(C)n1 12278739 PHBHOBOBVNJPFH-UHFFFAOYSA-N 454.914 3.605 0 50 JHAA COC(=O)c1c(S(=O)(=O)Nc2cccc(F)c2)sc2c1CCN(C(=O)c1ccccc1C)C2 12450995 ATPPJAUPMSYCCE-UHFFFAOYSA-N 488.562 3.982 0 50 JHAA O=C(Nc1ccc(C(=O)O)cc1)/C(=C\c1ccc2c(c1)OCO2)NC(=O)c1ccc(Br)o1 13130278 WNYVQDHJTNQHCF-OQLLNIDSSA-N 499.273 3.879 0 50 JHAA COCCN1C(=O)N(CCc2ccccc2)C(=O)C12CCN(Cc1cn(C)c3ccccc13)CC2 14752471 HEBWMZFWRAUIPQ-UHFFFAOYSA-N 474.605 3.666 0 50 JHAA O=C(NC[C@@H]1OCCc2ccccc21)c1cn(C2CCCC2)cc(C(=O)N2CCCCC2)c1=O 15068115 ZSMUPUNXQKPDLM-DEOSSOPVSA-N 463.578 3.633 0 50 JHAA C[C@@H]1Oc2ccccc2O[C@@H]1C(=O)Nc1ccc(NC(=O)[C@H]2CCCO2)cc1C(F)(F)F 242324332 ZAEOPNZRVHNLKL-RQUSPXKASA-N 450.413 3.990 0 50 JHAA Cc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H]2C[C@@H]3[C@H]3[C@H]2Sc2[nH]c(=O)sc2[C@H]3c2cccnc2)cc1 245236514 TVTGEORQWNVVGJ-LXKXAPTBSA-N 475.595 3.818 0 50 JHAA CN(C)S(=O)(=O)c1cccc(COC(=O)[C@@H]2C[C@@H]3CCCC[C@H]3N2C(=O)/C=C/c2ccccc2)c1 253369743 HSGYJFSVIWWNDI-SBMWJRRSSA-N 496.629 3.853 0 50 JHAA CC(C)n1nc(CC(=O)N[C@H]2CC[C@H](CN3Cc4ccccc4C3=O)CC2)c2ccccc2c1=O 1775942357 DJMVAVMWLCPJMG-XUTJKUGGSA-N 472.589 3.851 0 50 JHAA COc1cc(OC)cc(C(=O)N[C@@H](C(=O)N2CCC3(CC2)OCCc2ccsc23)C(C)C)c1 1875334097 XSQDTTCZZLDRQD-OAQYLSRUSA-N 472.607 3.610 0 50 JHAA COc1cccc([C@@H](NS(=O)(=O)c2cc3c(cc2Cl)CCC(=O)N3)c2cccnc2)c1 2325850724 GDIOTAASYAFNAM-JOCHJYFZSA-N 457.939 3.696 0 50 JHAA CN(C)c1nc(CN[C@H](CO)C[C@@H](O)c2ccccc2)c(Cl)n1-c1ccc(Br)cc1 2325860471 JCBONXLXPYYQEI-FXAWDEMLSA-N 493.833 3.928 0 50 JHAA Cc1cccc(-n2c(S)nc3cc(C(=O)N[C@H]4CCN(c5ccccn5)C4)ccc3c2=O)c1C 2325863952 AYUJSOPYJIIWDO-IBGZPJMESA-N 471.586 3.695 0 50 JHAA Cc1cccc(NC(=O)Nc2cccc(CNC(=O)c3nnn([C@H]4CCNC4)c3C(F)F)c2)c1 2325878243 IWPVKASENSWBII-SFHVURJKSA-N 469.496 3.633 0 50 JHAA Cn1c(CCNC(=O)c2ccc(Cl)c(Cl)c2)nnc1SCc1nc2ccccc2c(=O)[nH]1 1067124 MFTVNMWOELPRGH-UHFFFAOYSA-N 489.388 3.623 0 50 JHAA O=C1c2cccnc2C(=O)N1c1ccc(Cc2ccc(N3C(=O)c4cccnc4C3=O)cc2)cc1 1131041 KOCAGHHMBBTUKU-UHFFFAOYSA-N 460.449 3.669 0 50 JHAA CS(=O)(=O)N(CC(=O)Nc1ccccc1C(=O)N1CCCC1)c1cccc(Cl)c1Cl 1146039 NVCJFMAWHPDNGM-UHFFFAOYSA-N 470.378 3.634 0 50 JHAA COc1ccc(C(=O)NCc2cccc(CNC(=O)c3ccc(OC)c(OC)c3)c2)cc1OC 8457132 MJJFKICPHQXJPE-UHFFFAOYSA-N 464.518 3.581 0 50 JHAA O=C(Cc1c(F)ccc(F)c1F)N1CCC2(CC1)C[C@@H]2C(=O)N1CCN(c2ccccc2)CC1 11786536 KVWSPHQKZZXKTB-HXUWFJFHSA-N 471.523 3.624 0 50 JHAA COc1ccc(CN(C)C(=O)C[C@@]2(c3cccc(F)c3)CC(=O)N(C3CCCC3)C2=O)cc1OC 12201396 CSUZZRBWEONWDG-MHZLTWQESA-N 482.552 3.831 0 50 JHAA O=C(CCNC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1)N1CCN(c2ccc(F)cc2)CC1 12324584 CLFOTKRGDDCPGD-UHFFFAOYSA-N 483.975 3.767 0 50 JHAA Cc1nc(CNC(=O)c2cnn(-c3nccc(-c4ccc5c(c4)OCO5)n3)c2C2CC2)cs1 14996033 AZAJXVZEHVMBNJ-UHFFFAOYSA-N 460.519 3.630 0 50 JHAA O=C1CC[C@@H](CN(Cc2ccncc2)C(=O)CCN2Cc3ccccc3O[C@@H](c3ccccc3)C2)N1 15004755 OMRPRUFTLSVHTA-AHKZPQOWSA-N 484.600 3.715 0 50 JHAA CN(Cc1ccco1)C(=O)c1cn(C[C@@H]2CCCO2)cc(C(=O)NC2CCCCCCC2)c1=O 15004939 TUKMLPUBDABHGC-NRFANRHFSA-N 469.582 3.735 0 50 JHAA CCOC(=O)c1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccc(OC)c(Cl)c3)CC2)cc1 16361619 GXINDTSKFNSNPR-UHFFFAOYSA-N 480.970 3.565 0 50 JHAA COC(=O)c1c(OCCc2cccs2)cc(=O)n2c1CCN(Cc1ccc(F)cc1)CC2 19839934 KCUDVRCRZCUDDA-UHFFFAOYSA-N 456.539 3.515 0 50 JHAA COc1ccc(CN[C@H]2C[C@@H](C(=O)NCCc3ccccc3F)N(CC(C)C)C2)c(OC)c1C 20785038 QIAMFLFUIQKWSI-UPVQGACJSA-N 471.617 3.699 0 50 JHAA CC[C@@H]1N[C@]2(C(=O)N(Cc3ccccc3)c3ccccc32)[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]12 245238708 ZNQXQVBJFKGRBH-KCMDQZHASA-N 465.553 3.612 0 50 JHAA CC(=O)N1C[C@H](C(=O)N2c3ccccc3CC[C@H]2C(=O)Nc2ccccc2)Oc2ccccc21 726919584 QVXOSDQHHDMOBG-UKILVPOCSA-N 455.514 3.787 0 50 JHAA CN1CCC[C@@H](c2nnc3sc(-c4cc(I)ccc4Cl)nn23)C1 823771416 FCFPTBMAYQPOEY-SECBINFHSA-N 459.744 3.920 0 50 JHAA CN(C[C@H]1CCCN2CCCC[C@@H]12)C(=O)Cc1nn(Cc2ccccc2)c(=O)c2ccccc12 888088869 VIHDKXXPEJOCJR-GJZUVCINSA-N 458.606 3.710 0 50 JHAA C[C@H](Sc1nc(CC(=O)Nc2cc(-c3cccc(C(F)(F)F)c3)nn2C)cs1)C(N)=O 2325852891 XICHSJBRDFTNNK-JTQLQIEISA-N 469.514 3.710 0 50 JHAA Cc1ccc([C@H](CCc2ccccc2)NS(=O)(=O)c2cnc3nc(O)nc(O)c3c2)cc1F 2325875781 BURYPOHKAFLEMD-FQEVSTJZSA-N 468.510 3.536 0 50 JHAA O=C(CCc1ccc(S(=O)(=O)NCc2ccccc2)cc1)Nc1ccc2c(c1)OCCO2 666083 VCUYORMKTFYRMM-UHFFFAOYSA-N 452.532 3.508 0 50 JHAA Cc1cc(NS(=O)(=O)c2ccc(NC(=O)COc3c(C)ccc(C)c3C)cc2)nc(C)n1 951230 FIGUFHCEYDMTAQ-UHFFFAOYSA-N 454.552 3.837 0 50 JHAA COc1ccc(S(=O)(=O)NCCSC2CCCCC2)cc1I 2871723 DNUHWMLBDGRNQK-UHFFFAOYSA-N 455.383 3.644 0 50 JHAA CC[C@@H](C)NC(=O)CN(CCc1ccccc1)S(=O)(=O)c1ccc(Br)cc1 2961379 VSLOEWVAWWVXRK-MRXNPFEDSA-N 453.402 3.597 0 50 JHAA Cc1nc(N2CCC(C(=O)NCCC3=CCCCC3)CC2)nc2cc(S(C)(=O)=O)ccc12 12149222 DNIKZSTYLMDFOR-UHFFFAOYSA-N 456.612 3.565 0 50 JHAA CN(C(=O)c1ccn(C)n1)[C@H](Cc1ccccc1)C1CCN(C(=O)[C@H]2CCOC(C)(C)C2)CC1 12455797 JWUGASYPTTUOAF-LADGPHEKSA-N 466.626 3.547 0 50 JHAA COC(=O)c1c(NC(=O)[C@H]2CCOC2)c2cc(N[C@@H](C)CCO)cnc2n1CCCc1ccccc1 14538727 DXUWIUDXBHYVAU-ICSRJNTNSA-N 494.592 3.614 0 50 JHAA CNC(=O)c1cn(C2CCCCC2)cc(C(=O)NCc2ccc(OC(F)(F)F)cc2)c1=O 14974888 DRVWFHNWYGMUKA-UHFFFAOYSA-N 451.445 3.542 0 50 JHAA CCOC(=O)COc1c(Cl)cc(/C=C2/SC(=O)N(CC(=O)OCC)C2=O)cc1Cl 17299812 PYZWXGKQLCUOLW-NTUHNPAUSA-N 462.307 3.535 0 50 JHAA C[C@H](NC(=O)CCc1ccccc1)c1nnc2n1CCN(Cc1cc3c(cc1Cl)OCO3)CC2 19742734 YSDGVTWSQILYSZ-KRWDZBQOSA-N 481.984 3.529 0 50 JHAA CCOC(=O)c1ccc(NC(=O)c2ccc(N3C(=O)[C@@H]4[C@H]5C=C[C@@H]([C@@H]6C[C@@H]56)[C@H]4C3=O)cc2)cc1 239174443 QATWKUKLSGMGPA-CSCWZEDUSA-N 456.498 3.673 0 50 JHAA CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCC(=O)N[C@@H]3CCC[C@@H](C)[C@H]3C)n2C)c1 239338975 LNHBAUOXYFWXOY-MBOZVWFJSA-N 493.699 3.546 0 50 JHAA O=C(Nc1ccc(I)cc1)[C@H](Cc1ccccc1)N1C(=O)[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@H]34)[C@H]2C1=O 239403014 RJUJJZYNJKHBFG-ZFGLVRGFSA-N 538.385 3.894 0 50 JHAA O=C(OCc1ccnc(-n2cccn2)c1)c1cccc(S(=O)(=O)Nc2ccccc2F)c1 1875335841 JBWZTJXFYPTOSK-UHFFFAOYSA-N 452.467 3.564 0 50 JHAA COc1ccc(S(=O)(=O)N(CC(=O)N2CCN(c3ccc(F)cc3)CC2)c2ccc(C)cc2)cc1 8672161 URXXTNVTOPGWEQ-UHFFFAOYSA-N 497.592 3.687 0 50 JHAA O=C(c1cc(F)cc(F)c1)N1CCC([C@@]2(c3cccnc3)NC(=O)N(Cc3ccsc3)C2=O)CC1 11788923 GFVOTWFNMUFFNI-VWLOTQADSA-N 496.539 3.921 0 50 JHAA CC1(C)C[C@@H](NC(=O)c2cn(Cc3ccccn3)cc(C(=O)NC3CCCCCCC3)c2=O)CCO1 11913448 LBNWUGDYIXIUBR-NRFANRHFSA-N 494.636 3.822 0 50 JHAA COc1ccc(CN2CCC3(CC2)c2ccccc2[C@@H](NC(=O)c2ccccc2)[C@@H]3O)cc1O 11978211 LXVMOEQLWXXMDI-FTJBHMTQSA-N 458.558 3.780 0 50 JHAA CC[C@@H](NC(=O)c1cn(CCOC)cc(C(=O)NCCc2ccccc2F)c1=O)c1cccs1 11980802 MUULFYJQFAJRFY-OAQYLSRUSA-N 485.581 3.549 0 50 JHAA COCCn1c(C)cc(=O)c(C(=O)N2CCN(c3ccccc3C)CC2)c1CC1CCCC1 12099085 OBLNZZUWTJAAKS-UHFFFAOYSA-N 451.611 3.807 0 50 JHAA COc1ccc(CN2CCN(c3cccc4c3C(=O)N([C@H](C)c3nccs3)C4=O)CC2)cc1 12244675 IQWKALDVXUDWHQ-QGZVFWFLSA-N 462.575 3.831 0 50 JHAA CCNS(=O)(=O)c1sc2c(c1C(=O)OC)CCN(C(=O)Cc1ccc(-c3ccccc3)cc1)C2 12245973 YDASZTBFYIZFAI-UHFFFAOYSA-N 498.626 3.627 0 50 JHAA CC(C)CN1C(=O)N(CCCc2cccnc2)C(=O)C12CCN(Cc1ccc3c(c1)CCO3)CC2 14530670 XPMKSUXWIHAXOK-UHFFFAOYSA-N 476.621 3.904 0 50 JHAA COC(=O)c1c(NC(=O)[C@H]2CCOC2)c2cc(NC(C)C)cnc2n1CCc1ccccc1 14746686 AFTCGBABISECIH-SFHVURJKSA-N 450.539 3.861 0 50 JHAA CN(Cc1cccc(OCCN2CCN(C(=O)CC3CCCC3)CC2)c1)Cc1cscn1 14878599 JDJIBKGDMIHFEF-UHFFFAOYSA-N 456.656 3.878 0 50 JHAA NS(=O)(=O)c1ccc(-n2c(S)nnc2CCCOc2ccc(Cl)cc2Cl)cc1 20479185 WLZLUAUWZDKKDA-UHFFFAOYSA-N 459.380 3.522 0 50 JHAA CCn1cc([C@@H]2[C@H](C(=O)Nc3ccccc3C)C(=O)C[C@](C)(O)[C@@H]2C(=O)Nc2ccccc2C)cn1 239174650 QJDUAGKOJBWBGG-BCCVMWATSA-N 488.588 3.837 0 50 JHAA C[C@H](CN1C(=O)[C@H]2[C@@H]3C=C[C@H]([C@H]2C1=O)[C@@H]1[C@H]3[C@@H]2C(=O)N(C[C@H](C)c3ccccc3)C(=O)[C@@H]21)c1ccccc1 239222061 UHIAVCPVPHJPQH-IQRSIGDZSA-N 508.618 3.858 0 50 JHAA C[C@H](CN1C(=O)[C@H]2[C@@H]3C=C[C@@H]([C@@H]4[C@@H]5C(=O)N(C[C@H](C)c6ccccc6)C(=O)[C@H]5[C@H]43)[C@H]2C1=O)c1ccccc1 239222063 UHIAVCPVPHJPQH-ORSRMAHISA-N 508.618 3.858 0 50 JHAA COc1ccc(C)cc1NC(=O)[C@H](OC(=O)[C@@H]1CS[C@]2(C)CCC(=O)N12)c1ccccc1 239402802 REBDAFUQGCFVIA-SNYIIPAISA-N 454.548 3.681 0 50 JHAA COc1cc([C@@H](CC(=O)Nc2cccc(F)c2)c2c(O)cc(C)oc2=O)cc(OC)c1OC 253471595 VTECIFNNFWVDJG-QGZVFWFLSA-N 457.454 3.979 0 50 JHAA O=C(OCc1cc(=O)n2cc(Cl)ccc2n1)[C@@H]1CCCN(c2nc3ccccc3s2)C1 919161365 FKXJUNFPXLXGRB-CQSZACIVSA-N 454.939 3.917 0 50 JHAA O=C(NCc1ccccc1CN1C(=O)NC2(CCCCC2)C1=O)N1CC[C@H]2[C@@H](CCCN2C2CC2)C1 1875309182 WOCQYNFIVFNZCP-UPVQGACJSA-N 493.652 3.600 0 50 JHAA COc1ccc(OC2CCN(C(=O)CC[C@@]3(Cc4ccc(OC)cc4F)CCC(=O)N3)CC2)cc1 11841590 HZWOZUKKEQXPMR-HHHXNRCGSA-N 484.568 3.884 0 50 JHAA CC[C@]1(C2CCN(C(=O)c3csc(C(C)=O)c3)CC2)NC(=O)N(CCc2scnc2C)C1=O 11977264 CWGPREKUSQBPPS-HSZRJFAPSA-N 488.635 3.511 0 50 JHAA O=C(C[C@@]1(c2ccccc2)CC(=O)N(Cc2ccc3c(c2)OCO3)C1=O)N1CCc2ccccc2C1 12030898 NRPZTRTXTJJAIG-LJAQVGFWSA-N 482.536 3.587 0 50 JHAA CCN1CCC[C@@H]1CNC(=O)c1cnn(-c2nccc(-c3ccccc3OC)n2)c1-c1ccco1 12129078 VDEQJUARHVPUSQ-GOSISDBHSA-N 472.549 3.812 0 50 JHAA Cc1c(C(=O)N2CCN(C(=O)c3ccco3)CC2)sc2ncnc(NCCc3ccccc3F)c12 12217864 ZFLLIZCKYQSHKD-UHFFFAOYSA-N 493.564 3.985 0 50 JHAA COCC(=O)Nc1c(C(=O)OC)n(C)c2ncc(N[C@H](C)CCc3c[nH]c4ccccc34)cc12 14533178 KPQPZDUZZCHOHE-OAHLLOKOSA-N 463.538 3.859 0 50 JHAA COc1ccc(C(=O)CCC(=O)NC[C@@H]2Cc3c(F)ccc(-c4nc(C)cnc4C)c3O2)cc1 14956206 MCPUDRRWAFHLKD-IBGZPJMESA-N 463.509 3.991 0 50 JHAA Cc1cc(C)n(CCCN[C@@H]2CCc3c(sc4ncn(Cc5cccc(F)c5)c(=O)c34)C2)n1 14975625 XUIXVPCTNGPKOI-HXUWFJFHSA-N 465.598 3.996 0 50 JHAA CN(C)C(=O)c1cn(CC2CCCCC2)cc(C(=O)NCc2cccc(OC(F)(F)F)c2)c1=O 15002020 USEJCJSLLXASNV-UHFFFAOYSA-N 479.499 3.959 0 50 JHAA O=C(NCCCN1CCN(CCCNC(=O)c2cccc(Cl)c2)CC1)c1cccc(Cl)c1 19690770 UIWOTFICCQUQQZ-UHFFFAOYSA-N 477.436 3.551 0 50 JHAA COC(=O)[C@H](CCNC(=O)OC(C)(C)C)NC(=O)OCC1c2ccccc2-c2ccccc21 97757157 PJIKQLHZKLXFSG-NRFANRHFSA-N 454.523 3.982 0 50 JHAA COC(=O)c1ccc(N2CCN(C(=O)[C@H]3CCCN(C(=O)c4c[nH]c5ccccc45)C3)[C@H](C)C2)cc1 1875254955 YJIYKLRFWLYQIX-CTNGQTDRSA-N 488.588 3.544 0 50 JHAA O=S(=O)(c1ccc2c(c1)CCCC2)N1CCC(c2nc(Cc3cnc(C4CC4)o3)no2)CC1 2325850185 OOWDAKPEYQTRAT-UHFFFAOYSA-N 468.579 3.973 0 50 JHAA CNC(=O)[C@@H]1CN(C(=O)c2ccc(OS(=O)(=O)c3cc(C)ccc3C)cc2)C[C@H]1C1CCCC1 2325898621 OHBVSQACSYSCQB-XZOQPEGZSA-N 484.618 3.696 0 50 JHAA COc1cc(/C=C2/NC(=O)N(Cc3ccc(F)cc3)C2=O)ccc1OCC(=O)Nc1ccccc1 660486 MJDWYTAESYIHNW-FYJGNVAPSA-N 475.476 3.945 0 50 JHAA CCOC(=O)c1ccc(-c2coc3cc(OC(=O)[C@H](C)NC(=O)OC(C)(C)C)cc(O)c3c2=O)o1 2115013 UUTINYRUOWDTQH-LBPRGKRZSA-N 487.461 3.754 0 50 JHAA O=C1[C@@H]2[C@@H]3CCCN3[C@@]3(C(=O)N(Cc4ccccc4)c4ccccc43)[C@@H]2C(=O)N1Cc1ccccc1 4398913 JXYUNDORNGMXEL-YRIIQKNPSA-N 477.564 3.708 0 50 JHAA CCOC(=O)C1=C(C)NC(=O)N[C@H]1c1cn(-c2ccccc2)nc1-c1ccc(OC)c(OC)c1 8766655 NJUFILGPODYMER-QHCPKHFHSA-N 462.506 3.748 0 50 JHAA CC(=O)Nc1ccc(CN2CCC3(CC2)C[C@H]3C(=O)NCCc2nc3ccccc3n2C)s1 11974190 DHCMSFZFYYMPRV-IBGZPJMESA-N 465.623 3.554 0 50 JHAA COc1ccc(Cn2nc(C(=O)NC3CCCC3)c3c2CCN(C(=O)[C@H]2CC=CCC2)C3)cc1 14753645 PRZRZQZFSVURLK-FQEVSTJZSA-N 462.594 3.853 0 50 JHAA O=C(NCCCOc1ccc(CN2CCN(c3ccccc3Cl)CC2)cc1)[C@@H]1CCCO1 14997666 FWOINFCLYZSYDR-DEOSSOPVSA-N 458.002 3.726 0 50 JHAA CCCN1CCN(C(=O)c2c(CCc3ccccc3)n(Cc3ccncc3)c(C)cc2=O)CC1 15001214 LCLBQGLRRPXDTH-UHFFFAOYSA-N 458.606 3.553 0 50 JHAA CN1C(=O)C[C@@](CC(=O)N2CCC[C@@H](OCc3ccccc3)C2)(c2ccccc2Cl)C1=O 15005015 PSEZVMXAHIROQZ-KBMIEXCESA-N 454.954 3.564 0 50 JHAA COC(=O)CN1C(=S)N(c2ccc(Cl)cc2)C(=O)/C1=C/c1cc(OC)c(OC)cc1OC 32116560 VVFZZVSDGPHTEE-SXGWCWSVSA-N 476.938 3.513 0 50 JHAA COc1ccc(-c2ccc(=O)n(CC(=O)NCCc3c[nH]c4ccc(Cl)cc34)n2)c(F)c1 61721653 DBADHVMSKLZYMS-UHFFFAOYSA-N 454.889 3.552 0 50 JHAA Cc1ccc(C)c(C(=O)COC(=O)c2ccc(N3C(=O)[C@@H]4[C@H]5C=C[C@@H]([C@@H]6C[C@H]56)[C@H]4C3=O)cc2)c1 239203246 SAFRFCRTMLGLLB-DYMUIKIZSA-N 455.510 3.901 0 50 JHAA O=S(=O)(c1ccccc1)[C@H]1[C@@H]2C[C@H]([C@H]1S(=O)(=O)c1ccccc1)[C@@]13CN=N[C@]21[C@H]1C=C[C@H]3C1 257356915 LCENMUMVXGETTI-DMKDVKQNSA-N 480.611 3.718 0 50 JHAA O=C(Nc1ccc(=O)n(Cc2ccccc2)c1)c1nn(Cc2ccccc2)c(=O)c2ccccc12 916465592 WAVVMWCYONIRON-UHFFFAOYSA-N 462.509 3.907 0 50 JHAA CCn1c(SCC(=O)Nc2cc(NC(C)=O)ccc2OC)nc2sc(C)c(C)c2c1=O 2263543 AZIGYAJXRQGOBW-UHFFFAOYSA-N 460.581 3.793 0 50 JHAA O=C(NC[C@H](NC(=O)OCc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 2564747 MVKNXKRRMCSKJJ-QHCPKHFHSA-N 460.486 3.905 0 50 JHAA biogenic,in-vitro COc1ccc(CCNC(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccc(C)cc2)cc1OC 2921149 HIEWQOQVTROFEK-UHFFFAOYSA-N 482.602 3.562 0 50 JHAA biogenic O=C(C[C@@]1(c2ccccc2)CC(=O)N(CCc2ccccn2)C1=O)N(CC1CCC1)C[C@H]1CCCO1 11909641 SXPFFZYAPZJWAO-IRPSRAIASA-N 489.616 3.519 0 50 JHAA CCN(CC)C(=O)C1CCN(c2cccc3c2C(=O)N(CCc2cccc(OC)c2)C3=O)CC1 12454694 YNEISMNIIGBAJU-UHFFFAOYSA-N 463.578 3.619 0 50 JHAA COc1ccc(CN2CCC3(CC2)C(=O)N(CCCc2cccnc2)C(=O)N3CC(C)C)cc1 14741720 LJFFQMBCROEZQO-UHFFFAOYSA-N 464.610 3.978 0 50 JHAA Cc1cc(CNC(=O)c2cc(NCc3ccoc3)cc(S(=O)(=O)Nc3ccccc3)c2)[nH]n1 14741824 QOIKAYFRLZPCQC-UHFFFAOYSA-N 465.535 3.654 0 50 JHAA Cc1oc(-c2cccc(NC(=O)[C@H]3CCCN(C)C3)c2)nc1CNC(=O)c1ccc2c(c1)OCO2 14999700 URGGBUBDTQLXAY-IBGZPJMESA-N 476.533 3.589 0 50 JHAA COc1ccc(CN2CCc3c(C(=O)N(C)[C@H](C)c4ccco4)c(OC)cc(=O)n3CC2)cc1C 20455488 ZFSPAOVXFUXDGC-LJQANCHMSA-N 479.577 3.658 0 50 JHAA COc1cccc(OC[C@@H](O)CNC(=O)CCN2Cc3ccccc3O[C@@H](c3ccccc3)C2)c1 104530685 ARNUQRQSDKFAQI-WNCULLNHSA-N 476.573 3.577 0 50 JHAA O=C(NC1CCCCC1)C1CCN(C(=O)c2nnn3c2CO[C@@H](c2ccc(Cl)cc2)C3)CC1 263616891 LBGMMYFJJBUIBD-OAQYLSRUSA-N 471.989 3.504 0 50 JHAA CCS(=O)(=O)Nc1cccc(N2CCC(N[C@@H](C)C34C[C@H]5C[C@@H](CC(O)(C5)C3)C4)CC2)c1 299755367 ARVQPGWPTYZOHN-GCJGPMEHSA-N 461.672 3.726 0 50 JHAA O=C(Nc1nc2c(s1)C(=O)C[C@H](C(=O)NCc1nc(-c3ccccc3)cs1)C2)c1ccncc1 299768017 DZGJUKYKPFKPLC-MRXNPFEDSA-N 489.582 3.975 0 50 JHAA COc1cc(NC(=O)c2ccco2)c(C(=O)O[C@H](C)C(=O)NCC2CCCCC2)cc1OC 790154999 HSHYILGXYZYBGI-OAHLLOKOSA-N 458.511 3.791 0 50 JHAA Cc1ccc2c(c1)CC[C@@H](C(=O)NCC1(NC(=O)c3cn(-c4cccc(Cl)c4F)nn3)CCC1)O2 2325828285 CWCKTCGRVPVMNP-NRFANRHFSA-N 497.958 3.531 0 50 JHAA Cc1ccc(C(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1S(=O)(=O)Nc1ccccc1 1050424 ZAVXATMDBYKNAZ-UHFFFAOYSA-N 499.614 3.833 0 50 JHAA CCOC(=O)c1cc[n+](Cc2nc3ccccc3c(=O)n2-c2cccc(C(F)(F)F)c2)cc1 1207021 WWYPXJKPUCFZRP-UHFFFAOYSA-N 454.428 3.917 0 50 JHAA Cc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)Oc2ccc3c(C)cc(=O)oc3c2)cc1 3130984 AWJYNGPQOZXRTP-QHCPKHFHSA-N 477.538 3.905 0 50 JHAA Cc1cn([C@H]2C[C@H](O)[C@@H](COC(c3ccccc3)(c3ccccc3)c3ccccc3)O2)c(=O)[nH]c1=O 12958920 FZDHVUVGQXVYOP-JIMJEQGWSA-N 484.552 3.502 0 50 JHAA in-vitro CNC(=O)c1cn(CCCc2ccccc2)cc(C(=O)N[C@@H](C)c2ccc(Cl)cc2)c1=O 14988933 FHODLQJZQLGIDV-KRWDZBQOSA-N 451.954 3.985 0 50 JHAA COc1ccc(N2C(=O)[C@H](CC(=O)Nc3ccc(C)cc3)N(Cc3ccncc3)C2=S)cc1 18194935 BOMPWGJGTLLPHE-QFIPXVFZSA-N 460.559 3.930 0 50 JHAA CCOC(=O)[C@@H]1S[C@@]2(C(F)(F)C(F)F)C[C@@]1(O)c1c(c(OC)c3occc3c1OC)O2 101273353 HSTSJRSSHFKGQN-BMGDILEWSA-N 466.405 3.695 0 50 JHAA biogenic C[C@H]1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)Nc4cccc5[nH]ccc45)cn1c23 888104058 YDYSAIAMBNGQOA-HNNXBMFYSA-N 475.524 3.579 0 50 JHAA CC(=O)Nc1cc(NC(=O)NCC[C@@H]2CN(c3ncnc4n[nH]cc34)c3ccccc32)ccc1F 1875288135 OPKOEMMFDZAOMH-OAHLLOKOSA-N 474.500 3.898 0 50 JHAA COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)c1cc(C)n(-c2ccc(F)cc2)n1 2325815440 PIUIHNYKNLJYSK-UHFFFAOYSA-N 472.542 3.755 0 50 JHAA COc1ccc(S(=O)(=O)N(CC(=O)Nc2cccnc2)c2ccc(C)cc2)cc1Br 655055 PIJHKXNCIFGEOG-UHFFFAOYSA-N 490.379 3.995 0 50 JHAA Cc1ccc(S(=O)(=O)N(CC(=O)NC[C@@H]2CCCO2)Cc2ccc(Cl)c(Cl)c2)cc1 1078765 IRHRBSOPGUTKOF-KRWDZBQOSA-N 471.406 3.788 0 50 JHAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc4ccccc34)c(=O)n2[C@H]1c1ccc(OC)cc1 2059792 DFCPMBIYKAGZRL-ZDQFFALBSA-N 484.577 3.960 0 50 JHAA CCOC(=O)c1ccc(NC(=O)CSc2nnc(COc3cc(C)cc(C)c3)n2C)cc1 2880243 BTNKDNHDIRGONS-UHFFFAOYSA-N 454.552 3.918 0 50 JHAA O=C(COc1ccccc1)N[C@@H](NC(=S)Nc1ccc(C(=O)O)cc1)C(Cl)(Cl)Cl 2913315 AQSRCLZLGCDJCT-INIZCTEOSA-N 476.769 3.563 0 50 JHAA CCC[C@@H](NC(=O)/C(=C\c1ccc(Br)cc1)NC(=O)c1ccc(C)cc1)C(=O)O 6469263 IOJVBPJQXGHOAL-UIMCMNAESA-N 459.340 3.898 0 50 JHAA Cc1nc(N2CCC[C@@H](N[C@@H]3CCc4ccccc43)CC2)nc2cc(S(C)(=O)=O)ccc12 11910540 UAPDACDHYWIHQF-AUSIDOKSSA-N 450.608 3.978 0 50 JHAA C[C@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(NS(=O)(=O)c3ccc(Br)cc3)cc2)C1 13949172 IQMDSNDHBSSGSH-GJZGRUSLSA-N 487.441 3.917 0 50 JHAA COc1ccc(CNC(=O)[C@H]2C[C@@H](C(=O)Nc3ccc(F)cc3)CN(Cc3ccncc3)C2)cc1 14743732 PGFFFUOXZDLASR-FCHUYYIVSA-N 476.552 3.623 0 50 JHAA Cc1[nH]c2c(C(=O)N3CCC4(CC3)C[C@@H]4C(=O)N3CCN(c4ccccn4)CC3)cccc2c1C 14962129 PDKCDEJNFUJFPN-HSZRJFAPSA-N 471.605 3.771 0 50 JHAA COc1ccc(C[C@@]2(CCc3ccncc3)C(=O)NC(=O)N(c3cccc(C)c3)C2=O)c(OC)c1 16293292 CTRWHOLXILNZCG-MHZLTWQESA-N 473.529 3.852 0 50 JHAA Cc1ccc(CNC(=O)[C@@H]2C[C@@H](n3cnnn3)CN2Cc2cccc(OCc3ccccc3)c2)cc1 64053235 REFAJVKWMUOLJA-VPUSJEBWSA-N 482.588 3.693 0 50 JHAA Cc1cc(Br)c(Cl)cc1NC(=O)[C@H](C)N1C(=O)[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@@H]34)[C@H]2C1=O 239402535 QTQJEBFRRPZPPX-DLWRQUOJSA-N 463.759 3.791 0 50 JHAA CN1CCCOc2cccc(c2)[C@@H]2N(CCCCCCO)CC[C@]23C(=O)N(CC1=O)c1ccccc13 952857092 YTQBMBSZAWDRDP-LMSSTIIKSA-N 491.632 3.512 0 50 JHAA Cc1cc(=O)c(O)c(C2(CC(=O)NCCc3ccc(O)cc3)CCN(Cc3ccccc3)CC2)o1 1776111950 ZECDPWDFUXHXMM-UHFFFAOYSA-N 476.573 3.642 0 50 JHAA O=C(O)COCc1cn(CCCCCCC(=O)NC2(c3ccccc3Br)CCC2)nn1 1875356785 XGIXOAIUTLYYKM-UHFFFAOYSA-N 493.402 3.788 0 50 JHAA COc1cc(/C=c2/sc3nc(-c4ccccc4OC(C)=O)nn3c2=O)ccc1OCCC(C)C 628862 BKQCQYAMFWXMBX-HYARGMPZSA-N 479.558 3.725 0 50 JHAA CC[C@@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)Oc1ccc2c3c(c(=O)oc2c1)CCCC3 1107975 NZTIPCHEAMRWCN-OAQYLSRUSA-N 455.532 3.643 0 50 JHAA COc1ccc(OC)c(NC(=S)N[C@H](NC(=O)c2ccco2)C(Cl)(Cl)Cl)c1 1190485 AUUKJGLJNJTBJK-AWEZNQCLSA-N 452.747 3.710 0 50 JHAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCC)c(OC)c3)c(=O)n2[C@H]1c1ccc(C)cc1 1195943 KIBSYPOKAKSVNN-FCKOQQNDSA-N 492.597 3.514 0 50 JHAA COc1ccc(C(=O)N[C@@H](C)c2nnc(SCC(=O)Nc3cc(Cl)ccc3OC)n2C)cc1 2867021 VPNFWSMYRDRCSX-ZDUSSCGKSA-N 489.985 3.708 0 50 JHAA CCOc1ccc(N(CC(=O)Nc2ccc(C(=O)OC)cc2)S(=O)(=O)c2ccc(F)cc2)cc1 2884198 LMURPPHZCUEWCA-UHFFFAOYSA-N 486.521 3.845 0 50 JHAA CCC[C@]1(C2CCN(C(=O)C3(c4ccccc4)CC3)CC2)NC(=O)N(CC[C@@H]2CCCN2C)C1=O 11839227 STDDTSLHSAMXSD-NEKDWFFYSA-N 480.653 3.532 0 50 JHAA CC(=O)N[C@@H](C(=O)NCc1nc(-c2cccc(NC(=O)c3cc(C)oc3C)c2)oc1C)C(C)C 11963600 JGZQITMCWREUAO-JOCHJYFZSA-N 466.538 3.889 0 50 JHAA O=C(c1ccc2ccccc2c1)N1CCC([C@]2(c3ccccn3)NC(=O)N(C[C@@H]3CCCO3)C2=O)CC1 11982995 JAXUYXKGTZZBCQ-PWUYWRBVSA-N 498.583 3.713 0 50 JHAA Cc1nonc1CN(C)C(=O)c1cc(NC(=O)CC2CCCC2)cc2nc([C@@H]3CCCO3)n(C)c12 12133610 KGSJUZWINMFOBM-NRFANRHFSA-N 480.569 3.907 0 50 JHAA Cc1cccn2cc(CNC(=O)c3cn(C4CCCC4)cc(C(=O)N(C)CC(C)C)c3=O)nc12 12148717 GWHLUJUUGXVUMT-UHFFFAOYSA-N 463.582 3.578 0 50 JHAA Cc1cccc(C(=O)N2CC(=O)N(C(C)C)C[C@@H](OCc3ccc(OC(F)(F)F)cc3)C2)n1 14537755 OYQGXMCATHRKMU-IBGZPJMESA-N 465.472 3.567 0 50 JHAA COc1ccc2ccccc2c1CN1C[C@@H](n2cnnn2)C[C@H]1C(=O)NCc1ccccc1Cl 14881968 BJSJEHCXIDDODL-CVDCTZTESA-N 476.968 3.620 0 50 JHAA CO[C@@H]1O[C@H]2CO[C@H](c3ccccc3)O[C@H]2[C@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1 37246237 CGMUHSNJRXPSSA-DCFPRWDOSA-N 490.508 3.923 0 50 JHAA COc1cccc(N2CCN(C(=O)c3cc4n(n3)C[C@@H](c3ccc(Cl)cc3)OC4)CC2)c1 169759585 KTZKTUPMVFWSRC-QHCPKHFHSA-N 452.942 3.779 0 50 JHAA CCOc1ccccc1N1C(=O)[C@@H]2ON(c3ccccc3)[C@@H](c3ccc(C(=O)OC)cc3)[C@H]2C1=O 245327386 PHYDEOSRZXMINB-TZRRMPRUSA-N 472.497 3.923 0 50 JHAA O=C(O)CCC(=O)OCCN1C(=O)CN=C(c2ccccc2Cl)c2cc(Br)ccc21 1772491172 PTXLDBARROUYDY-UHFFFAOYSA-N 493.741 3.695 0 50 JHAA COc1ccc([C@H](CC(=O)NCC(C)(C)N2CCOCC2)c2ccc3cccnc3c2O)cc1 1776111474 AGLGBDVQQZKBSH-QHCPKHFHSA-N 463.578 3.698 0 50 JHAA Cc1c(C(=O)N2CCN(C(=O)[C@@H](C)Oc3cc(Cl)cc(Cl)c3)[C@@H](C)C2)nnn1C(C)C 2325828532 JXBCPIGMOPWVAV-DZGCQCFKSA-N 468.385 3.615 0 50 JHAA Cn1cnnc1-c1cccc(NS(=O)(=O)c2c(Br)cc3nc(O)oc3c2Cl)c1 2325870605 GNCVSZSAXCNETJ-UHFFFAOYSA-N 484.719 3.546 0 50 JHAA CCOc1ccccc1NC(=O)CN(c1ccc(OC)c(OC)c1)S(=O)(=O)c1ccccc1 652575 LOCJLXGZYVXRIQ-UHFFFAOYSA-N 470.547 3.937 0 50 JHAA CC(=O)N(C)c1ccc(OC[C@@H](O)CN(c2ccccc2C)S(=O)(=O)c2ccc(C)cc2)cc1 1111613 XURDAKQBLZZSEH-QHCPKHFHSA-N 482.602 3.921 0 50 JHAA CCCCN(CC)CCNC(=O)c1nn(-c2ccc(OC)cc2)c(=O)c2c1c1ccccc1n2C 8595559 UOORRMDWARSTQE-UHFFFAOYSA-N 475.593 3.738 0 50 JHAA COc1ccc(C[C@@]2(CCC(=O)N3CCC[C@H](OCc4ccccc4)C3)CCC(=O)N2)cc1OC 12202811 SCMFVULJUDNZPV-FIPFOOKPSA-N 480.605 3.883 0 50 JHAA Cn1nc(C(=O)NCc2ccc(F)cc2)c2c1CC[C@@H](NC1CCN(Cc3ccccc3)CC1)C2 14753823 ARUDGTWDJIUVPU-XMMPIXPASA-N 475.612 3.601 0 50 JHAA CCOC(=O)c1ccc(-c2coc3cc(OC(=O)[C@@H](C)NC(=O)OC(C)(C)C)cc(O)c3c2=O)o1 16040773 UUTINYRUOWDTQH-GFCCVEGCSA-N 487.461 3.754 0 50 JHAA COc1ccc(/C=c2/sc3n(c2=O)[C@@H](c2cccs2)C(C(=O)OCC(C)C)=C(C)N=3)cc1 16700425 DEZICDYZVWJQAX-SRKIZSPNSA-N 468.600 3.505 0 50 JHAA CN(C)c1nc2cc3c(cc2cc1CN(C[C@H]1CCCO1)C(=O)Cc1ccsc1)OCO3 20783018 JHKISRIBKRKORR-LJQANCHMSA-N 453.564 3.841 0 50 JHAA Cc1ccc(C(=O)COC(=O)c2ccc(N3C(=O)[C@@H]4[C@H]5C=C[C@@H]([C@@H]6C[C@@H]56)[C@H]4C3=O)cc2)cc1C 239229125 USXADNRLFZSHMY-QDXIBXLOSA-N 455.510 3.901 0 50 JHAA COc1cc2c(cc1OC)-c1[nH]nc(C(=O)N[C@H]3CC[C@H](CN4Cc5ccccc5C4=O)CC3)c1C2 1775942520 XGWRVMOERNNEQK-RUCARUNLSA-N 486.572 3.943 0 50 JHAA COC(=O)c1ccc(NC(=O)N2CCN([C@H](C)c3nccs3)CC2)cc1Br 1875310876 FTDPJKVCZZEKBS-GFCCVEGCSA-N 453.362 3.603 0 50 JHAA COc1cc(C[C@@H](N)C(=O)NCc2ccc(-n3cnc4ccccc43)cc2Cl)ccc1O 2325875573 WTVPZRJBHFPLAO-LJQANCHMSA-N 450.926 3.579 0 50 JHAA CCCC(=O)Nc1ccccc1NC(=O)CN(C)S(=O)(=O)c1cc(Cl)ccc1Cl 1125356 ISZJVQCPMVWQDN-UHFFFAOYSA-N 458.367 3.991 0 50 JHAA COC(=O)C1=C(C)NC(=O)N[C@H]1c1cccc(OCC(=O)Nc2cccc(C(F)(F)F)c2)c1 1128775 PUGHJUQRAHFNCY-IBGZPJMESA-N 463.412 3.524 0 50 JHAA CCOC(=O)c1c(NC(=S)N[C@H](NC(=O)CF)C(Cl)(Cl)Cl)sc2c1CCCC2 2706798 AIZSNTNFPCJIBD-AWEZNQCLSA-N 490.837 3.872 0 50 JHAA O=C(Nc1ncn(Cc2ccccc2F)n1)c1cc(S(=O)(=O)N2CCCC2)c(Cl)cc1Cl 2792721 AJUZNNSTBURSIH-UHFFFAOYSA-N 498.367 3.809 0 50 JHAA COC(=O)c1ccccc1C(=O)N1CCC(n2nccc2NC(=O)c2cccc(F)c2)CC1 11768470 PVJQEWVAKZJDAV-UHFFFAOYSA-N 450.470 3.538 0 50 JHAA CC(C)N1CCC(CNC(=O)c2ccc(OC3CCN(Cc4ccccn4)CC3)cc2)CC1 12434571 LDDYQFBZOPJHRR-UHFFFAOYSA-N 450.627 3.975 0 50 JHAA CCn1nc(C(=O)N2CCOCC2)c2c1CC[C@H](NCC1(c3ccccc3)CCCCC1)C2 14537392 YHYYDONQDJOPOU-QFIPXVFZSA-N 450.627 3.724 0 50 JHAA Cc1nc(C)c(C(=O)N2CCC([C@]3(c4cccnc4)NC(=O)N(Cc4ccsc4)C3=O)CC2)s1 15066637 KTFPQNWEUXDJQK-XMMPIXPASA-N 495.630 3.716 0 50 JHAA CCOC(=O)C1CCN(C(=O)CN(c2ccc(C)c(Cl)c2)S(=O)(=O)c2ccccc2)CC1 16213683 SQSPUADCFMVBAW-UHFFFAOYSA-N 478.998 3.645 0 50 JHAA CCOC(=O)c1cc(Cc2ccccc2)sc1NC(=S)N1CCN(C(=O)[C@H]2CCCO2)CC1 16361048 SLIZGQDYBRWOPE-HXUWFJFHSA-N 487.647 3.536 0 50 JHAA Cc1ccc(-c2nnc(Nc3cccc(O)c3)c3ccccc23)cc1S(=O)(=O)N1CCN(C)CC1 36107538 BKZHNQONRCDVMT-UHFFFAOYSA-N 489.601 3.991 0 50 JHAA COc1ccccc1CCNC(=O)[C@@H]1C[C@@H](n2cnnn2)CN1Cc1ccc(-c2ccccc2)cc1 55226227 WHCQHTOLRSGARU-FTJBHMTQSA-N 482.588 3.523 0 50 JHAA CCOc1ccc(-c2nn3c([C@H]4[C@H]5C=C[C@@H](C5)[C@H]4C(=O)O)nc4ccccc4c3nc2=O)cc1 248377550 HAOFRAOANDZZOZ-SNHGZMDHSA-N 454.486 3.694 0 50 JHAA C[C@@H](c1nc(-c2cccc(C(F)(F)F)c2)no1)N1CCN(C(=O)[C@H]2Cc3ccccc3O2)CC1 485310783 GIQVUMYXBNLBIK-MGPUTAFESA-N 472.467 3.964 0 50 JHAA COc1ccccc1CCNC(=O)CN1CCC[C@]2(CCc3cnc(-c4ccccc4)nc32)C1 1704311570 CADRZPZBXUEINL-NDEPHWFRSA-N 456.590 3.791 0 50 JHAA O=C(NCC[C@H]1CN(c2ncnc3n[nH]cc23)c2ccccc21)N[C@H](Cc1ncc[nH]1)c1ccccc1 1875288299 WDJKELUWDGAZCG-SIKLNZKXSA-N 493.575 3.985 0 50 JHAA COCCn1cc(N2C[C@H](C(=O)N[C@H](Cc3cc(C)cc(C)c3)c3cccc(OC)c3)CC2=O)cn1 1875309387 NFKYZYNNJKQWHZ-ZEQKJWHPSA-N 490.604 3.608 0 50 JHAA Cc1nn(-c2ccc(F)cc2)c(Cl)c1/C=C/C(=O)NC1(C(N)=O)C2CC3CC(C2)CC1C3 1875320916 NKKBNQQIYCTQPD-VOTSOKGWSA-N 456.949 3.783 0 50 JHAA O=C(COc1ccc(Cl)c(F)c1)N1CC(Cn2cc(COc3ccc(Cl)cc3)nn2)C1 1875333554 BCQNTSMDMLCCHM-UHFFFAOYSA-N 465.312 3.840 0 50 JHAA CCc1cc(Br)cc2sc(NS(=O)(=O)c3cnc(C4OCCO4)s3)nc12 1875361840 DSHDMFXGTGRZHU-UHFFFAOYSA-N 476.399 3.924 0 50 JHAA O=C(C[C@H]1C(=O)Nc2ccccc2N1S(=O)(=O)c1cccs1)Nc1cccc(Cl)c1 623616 JIKPZSZRAFFRLW-KRWDZBQOSA-N 461.952 3.946 0 50 JHAA Cc1ccc(S[C@H](NC(=O)CN2C(=O)c3ccccc3S2(=O)=O)C(Cl)(Cl)Cl)cc1 1165719 PMVMKUBTEGYRIH-KRWDZBQOSA-N 493.821 3.744 0 50 JHAA Cc1c(Cc2ccccc2)c(=O)oc2cc(OCC(=O)N[C@@H](Cc3ccccc3)C(=O)O)ccc12 2146041 KTZOKINREVUDBT-DEOSSOPVSA-N 471.509 3.883 0 50 JHAA biogenic COc1ccc(NC(=O)CN(CCc2ccccc2)S(=O)(=O)c2ccc(OC)cc2)cc1 2315331 HADDFLDGAJXLBM-UHFFFAOYSA-N 454.548 3.576 0 50 JHAA biogenic COc1ccc(S(=O)(=O)N(CC(=O)NCCSc2ccccc2)c2ccccc2OC)cc1 2815831 CICKBJABLCTDKN-UHFFFAOYSA-N 486.615 3.808 0 50 JHAA COc1ccc(N([C@H](C)C(=O)NCCSCc2cccc(Cl)c2)S(C)(=O)=O)cc1 2984265 QVXQGHVHOKZDCT-OAHLLOKOSA-N 457.017 3.553 0 50 JHAA CCC[C@]1(C2CCN(C(=O)Cc3ccc(OC)cc3)CC2)NC(=O)N(CCc2cccs2)C1=O 11788601 AIVQSENDNZCEDL-AREMUKBSSA-N 483.634 3.871 0 50 JHAA CCOC(=O)c1csc(CCNC(=O)c2cnn(-c3ncc(C)c(-c4ccc(F)cc4)n3)c2C)n1 11997349 CFPLSRAGABIYPP-UHFFFAOYSA-N 494.552 3.691 0 50 JHAA CCOC(=O)c1nn(Cc2ccc(OC)cc2)c2c1CN(C(=O)c1ccc(C(C)=O)s1)CC2 14747725 UFZMCMYZJMPVSX-UHFFFAOYSA-N 467.547 3.579 0 50 JHAA COCCCN1C(=O)N(Cc2ccc(OC)cc2)C(=O)C12CCN(Cc1ccccc1)CC2 14753282 ZVILUBXLKATBIN-UHFFFAOYSA-N 451.567 3.531 0 50 JHAA O=C(Cc1ccc(N2CCC(NCc3nccs3)CC2)cc1)NCCc1cccc(F)c1 14989542 VVGNCIOLVAYCKQ-UHFFFAOYSA-N 452.599 3.942 0 50 JHAA Cc1ncc2c(c1CNC(=O)CSc1ncccn1)CCN(C(=O)c1scc3c1CCCC3)C2 15067131 NUCHENCSJFCIDA-UHFFFAOYSA-N 493.658 3.727 0 50 JHAA CCOC(=O)N1CCN(C(=O)/C(=C/c2cccc3ccccc23)NC(=O)c2ccccc2)CC1 15685882 AAACVAAVUFQVLB-CLCOLTQESA-N 457.530 3.911 0 50 JHAA CC(=O)c1cc(C(=O)N2CCC3(CC2)C[C@H]3C(=O)N2CCN(Cc3cccc(F)c3)CC2)cs1 23128691 KFLSGSJUDQVVFR-QFIPXVFZSA-N 483.609 3.677 0 50 JHAA CC(C)N1C[C@@H](NCc2ccccc2C(F)(F)F)C[C@H]1C(=O)NCCc1ccc2c(c1)OCO2 32511596 DAUPVDYSTWTXNK-FPOVZHCZSA-N 477.527 3.734 0 50 JHAA CN1CCCN(C(=O)c2nc3sccn3c2CN[C@H]2CCCC[C@@H]2c2ccccc2)CC1 206216912 NSJLXPMSKKDKRH-RTWAWAEBSA-N 451.640 3.990 0 50 JHAA Cc1ccc(C(=O)COC(=O)[C@H](CCCCN2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)N2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@@H]3C2=O)cc1C 239203409 SIGCCNLIDDQUSM-PNXCVBLDSA-N 588.701 3.630 0 50 JHAA O=C(CCN1C(=O)[C@@H]2CCCC[C@H]2C1=O)N1CCC[C@H](c2nc(-c3ccc(Cl)cc3)no2)C1 242106305 WIOYWVNZDWWXOX-QXAKKESOSA-N 470.957 3.661 0 50 JHAA COc1cc([C@H](CC(=O)NCCc2c[nH]c3ccccc23)c2c(O)cc(C)oc2=O)cc2c1OCO2 253471324 PPBIIDWHESATCD-IBGZPJMESA-N 490.512 3.753 0 50 JHAA CC[C@@H]1Oc2cc([C@@H](C)NC(=O)c3cccc(-c4cnc5nc(O)n(C)c5c4)c3)ccc2NC1=O 475227026 ARGAWFYKPINHHI-SZNDQCEHSA-N 471.517 3.941 0 50 JHAA CCn1cc(Br)c(=O)c(NC(=O)c2cc3c(Br)cccc3c(O)n2)c1 2325862553 YPNBXLKNBIQVPB-UHFFFAOYSA-N 467.117 3.899 0 50 JHAA COc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)N4CCOCC4)c(Br)c3n2)cc1 1053012 NNKCPOPJCLZLMA-UHFFFAOYSA-N 485.260 3.659 0 50 JHAA COc1ccc(N([C@@H](C)C(=O)Nc2ccc(Br)c(Cl)c2)S(C)(=O)=O)cc1 1120274 MVWCGCCEEZCEKS-NSHDSACASA-N 461.765 3.904 0 50 JHAA Cc1ccc(CN(CC(=O)N2CCN(c3ccc(F)cc3)CC2)S(=O)(=O)c2ccc(C)cc2)cc1 8450496 ZGXDJOZNCBRLNT-UHFFFAOYSA-N 495.620 3.982 0 50 JHAA Cc1c(C(=O)N(C)CCc2ccccn2)sc2ncnc(NC[C@@H]3COc4ccccc4O3)c12 11790204 GPSADCXUZKUOQJ-GOSISDBHSA-N 475.574 3.961 0 50 JHAA Cc1ccccc1[C@@]1(CC(=O)N(C)Cc2n[nH]c3c2CCCC3)CC(=O)N(Cc2ccccc2)C1=O 12055360 VIJQBRKUEAETPC-GDLZYMKVSA-N 484.600 3.843 0 50 JHAA COCCn1cc(C(=O)NCCC(C)C)c(=O)c(C(=O)NCC2(c3ccccc3)CCCC2)c1 12449954 VIJCGCAVZICEMP-UHFFFAOYSA-N 467.610 3.512 0 50 JHAA COc1ccc(Cn2nc(C(=O)NC3CCCC3)c3c2CCN(Cc2ccc(O)cc2)C3)cc1 14531831 NXJVDZUASUPVBF-UHFFFAOYSA-N 460.578 3.876 0 50 JHAA Cc1c[nH]c(C(=O)N2CCc3c(cc(-c4ccc(F)c(C)c4)c(=O)n3Cc3cccnc3)C2)n1 14532431 UMZSDKDWSTXJIS-UHFFFAOYSA-N 457.509 3.636 0 50 JHAA COc1ccc(CN2CCc3c(c(C(=O)N4CCC(O)CC4)nn3CCCc3ccccc3)C2)cc1 14534978 ATGOLQBAKOIQHD-UHFFFAOYSA-N 488.632 3.680 0 50 JHAA Cc1cc(CNC(=O)c2cc(NCCC(C)C)cc(S(=O)(=O)Nc3ccccc3)c2)[nH]n1 14742935 FJNABYPWRZJHNP-UHFFFAOYSA-N 455.584 3.907 0 50 JHAA CN(C)CCCN1C(=O)N[C@](Cc2ccc(F)cc2)(C2CCN(C[C@H]3CC=CCC3)CC2)C1=O 14881036 KLCRAOSWHXLPOJ-WXVAWEFUSA-N 470.633 3.679 0 50 JHAA COC(=O)c1sccc1S(=O)(=O)N1CCC[C@@H](C(=O)c2cccc(OC(C)C)c2)C1 14970645 BLZUVWVPYJIODP-MRXNPFEDSA-N 451.566 3.606 0 50 JHAA Cn1c(C2CCC2)nc2cc(C(=O)NC3Cc4ccccc4C3)cc(NC(=O)[C@H]3CCCO3)c21 14991454 STYRFGBPKXJCAT-HSZRJFAPSA-N 458.562 3.856 0 50 JHAA CCCN1CCC(N2C[C@H](NCc3cccc(Oc4ccccc4)c3)C[C@H]2C(=O)NCCOC)CC1 23159162 DMRDZSFTACHAQU-YWEHKCAJSA-N 494.680 3.648 0 50 JHAA O=C(N[C@@H]1CCc2ccccc21)C1CCN(C(=O)c2ncn3c2CO[C@@H](c2ccccc2)C3)CC1 169758737 CHTPLDGTTWSRHG-ILBGXUMGSA-N 470.573 3.811 0 50 JHAA CCOc1ccc(N2C[C@H](C(=O)Oc3cccc(N4C(=O)[C@@H]5CC=C[C@H](C)[C@H]5C4=O)c3)CC2=O)cc1 239339113 LSDWGDVBOLDZNJ-JBGLNQESSA-N 488.540 3.745 0 50 JHAA CC[C@H](C)[C@H](NC(=O)N1c2ccccc2N=C(O)[C@H]1C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)O 253488147 YDBSSKJJBVKTAB-LWCVALJOSA-N 460.575 3.859 0 50 JHAA C[C@@H](OC(=O)c1nnc(O)c2ccccc12)C(=O)Nc1nc(-c2ccc(F)c(F)c2)cs1 745883829 NFOZTVOUYWKCFM-SNVBAGLBSA-N 456.430 3.921 0 50 JHAA Cc1noc(C)c1CCC(=O)N1CCCOc2cccc(c2)CC[C@H]2CCCCN2C(=O)C1 1857704840 HYFXPLBPTXDTKS-JOCHJYFZSA-N 453.583 3.849 0 50 JHAA O=C(Cn1c(-c2ccccc2)nc2ccccc21)NCc1ccc(CN2CCC(O)CC2)cc1 1875332046 KTWQADKAGAMIMH-UHFFFAOYSA-N 454.574 3.976 0 50 JHAA Cn1c(=O)c2c(nc(Sc3nc4ccccc4[nH]3)n2Cc2ccc(Cl)cc2Cl)n(C)c1=O 1165649 BXNOECRMMABCPY-UHFFFAOYSA-N 487.372 3.816 0 50 JHAA biogenic,in-vitro CCCCOC(=O)C1=C(N)N2C(=O)[C@@H](C)SC2=C(C(=O)OCC)[C@H]1c1ccc(Cl)cc1 2504015 DREVKQGQUUGQSU-DOMZBBRYSA-N 464.971 3.689 0 50 JHAA C[C@@H](NS(=O)(=O)c1ccc(OCC(=O)Nc2ccc3c(c2)OCCO3)cc1)c1ccccc1 2843135 XDHCBCODJMORDE-QGZVFWFLSA-N 468.531 3.515 0 50 JHAA COc1ccc(/C=C/C(=O)N2CCC([C@H](Cc3ccccc3)N(C)C(=O)CN(C)C)CC2)cc1OC 11882186 DNWJMFPBHVXJSA-OSVJCPFSSA-N 493.648 3.587 0 50 JHAA CN(C[C@H]1Cc2ccccc2O1)C(=O)C[C@@]1(c2ccc(-c3ccccc3)cc2)CC(=O)N(C)C1=O 12054029 CJSSOVZONAJQSQ-GIGWZHCTSA-N 468.553 3.832 0 50 JHAA Cc1nc(N2CCC[C@@H]2C(=O)NCc2cccc(C(F)(F)F)c2)nc2cc(S(C)(=O)=O)ccc12 12099268 MQSIGUUWFZJNBH-HXUWFJFHSA-N 492.523 3.646 0 50 JHAA CSc1ccc(C[C@]2(CCC(=O)N(Cc3ccccc3)C[C@@H]3CCC(=O)N3)CCC(=O)N2)cc1 12333162 RGNKSDNMLMQYTI-WXVAWEFUSA-N 479.646 3.687 0 50 JHAA CCn1nc(C(=O)N2CCN(c3ccccc3)CC2)c2c1CCN(C(=O)Cc1ccccc1Cl)C2 14540974 BWNMXDFSSMXAEP-UHFFFAOYSA-N 492.023 3.646 0 50 JHAA CN(CCc1cnn(C)c1)[C@@H]1CCc2c(sc3ncn(CCc4cccc(F)c4)c(=O)c23)C1 14966844 GJUUPPSGCFZJOX-HXUWFJFHSA-N 465.598 3.605 0 50 JHAA Cc1cnc(SCCN2CCOCC2)nc1[C@H]1CCCN(C(=O)Cc2c(F)ccc(F)c2F)C1 14978279 PPMRFNBCCUXOII-KRWDZBQOSA-N 494.583 3.575 0 50 JHAA Cc1cc(CNC2CCN(c3ccc(CC(=O)NCCc4cccc(F)c4)cc3)CC2)on1 14990040 ZCYLEMKYEOFBOF-UHFFFAOYSA-N 450.558 3.782 0 50 JHAA C[C@@H]1CCCCN1C(=O)[C@H]1CCCN(c2cccc3c2C(=O)N(Cc2nccs2)C3=O)C1 14995977 FEUDJZCPLPQPGK-SJORKVTESA-N 452.580 3.557 0 50 JHAA Cc1ccc(OCCN(C)C(=O)C[C@@]2(c3cccc(F)c3)CC(=O)N(Cc3cccnc3)C2=O)cc1 15000581 YMCRIPWHNXIGMO-NDEPHWFRSA-N 489.547 3.654 0 50 JHAA Cn1c([C@H]2COc3ccccc3O2)nn(CN2CCC[C@H](C(=O)Nc3ccccc3)C2)c1=S 241277593 LHKNWDADNAWQQP-LAUBAEHRSA-N 465.579 3.772 0 50 JHAA Cc1cc(Cl)c2c(c1)[C@]1(C(=O)N2)[C@@H]2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@H]2[C@@H]2CCCN21 245246791 NZUUMSPNDGSIAF-DWKCODDLSA-N 456.329 3.733 0 50 JHAA O=C1CC[C@@H](CCNCCOc2ccc(F)cc2)N1C[C@@H](c1cccnc1)N1CCCCC1 299754956 ABWDWVHLJKBGCT-ZCYQVOJMSA-N 454.590 3.797 0 50 JHAA COc1ccc([C@@H](CC(=O)NC[C@H](c2ccco2)N(C)C)c2cc3c(cc2O)OCO3)cc1 824654090 HKJGCYQOWUUCPQ-UYAOXDASSA-N 452.507 3.664 0 50 JHAA biogenic Cc1ccc(-c2cc(C(=O)N(Cc3ccc(Br)o3)[C@@H]3CCS(=O)(=O)C3)no2)cc1 1775975435 IJINUGVEOYEMFB-OAHLLOKOSA-N 479.352 3.835 0 50 JHAA CCOC(=O)c1c(C)nc(O)nc1SCCCN1CCN(c2ccccc2Cl)CC1 1857531665 RRSUJDGRXDPJHE-UHFFFAOYSA-N 450.992 3.625 0 50 JHAA CCOC(=O)c1c(NC(=O)COC(=O)CNC(=O)c2ccc(Cl)cc2)sc2c1CC[C@H](C)C2 1778951 RCGRYCSWLYWROJ-ZDUSSCGKSA-N 492.981 3.615 0 50 JHAA COc1ccc(NC(=O)c2sc3nc(N4CCOCC4)c4c(c3c2N)CC(C)(C)OC4)c(OC)c1 2394163 FKPIYWXSJKHHNL-UHFFFAOYSA-N 498.605 3.836 0 50 JHAA Cc1ncc2c(c1CNC(=O)c1ccccc1F)CCN(C(=O)Cc1ccc(F)c(F)c1)C2 11789148 OLRQBWSKJBJOBZ-UHFFFAOYSA-N 453.464 3.865 0 50 JHAA CC(C)Oc1ccc(CN2CCc3nnc([C@H](C)NC(=O)CCc4ccccc4)n3CC2)cc1 11813887 MVCXSUQYTAQZDZ-NRFANRHFSA-N 461.610 3.934 0 50 JHAA CCc1c(C(=O)N2CCN(c3ccccc3F)CC2)c(=O)cc(C)n1Cc1ccc(OC)cc1 12149937 OSXINKBPZPWIPH-UHFFFAOYSA-N 463.553 3.878 0 50 JHAA COc1ccc(C(=O)CCC(=O)N2CCc3c(cnc(C)c3CNC(=O)c3ccsc3)C2)cc1 12167151 HNIKBBIIQZKEGJ-UHFFFAOYSA-N 477.586 3.938 0 50 JHAA CCCC[C@H]1CN(CCNC(=O)Cc2cc(OC)c(OC)c(OC)c2)Cc2ccccc2O1 12282589 WJLQAPHLOCYYOP-NRFANRHFSA-N 456.583 3.825 0 50 JHAA CCNC(=O)CC[C@H]1CN(C(C)C)CC[C@H]1N1CCN(c2cccc(C(F)(F)F)c2)CC1 19228753 ITUIJYGTCICRCS-SIKLNZKXSA-N 454.581 3.843 0 50 JHAA O=C(CCc1ccccc1)Nc1nnc(SCC(=O)N2CCN(Cc3ccccc3)CC2)s1 19899304 VOYYGVQKNUMXJI-UHFFFAOYSA-N 481.647 3.546 0 50 JHAA C[C@H](C(=O)NCCN1Cc2ccccc2O[C@H](c2ccsc2)C1)c1n[nH]c(=O)c2ccccc12 20149140 QFFILLQJYTYKPT-SBUREZEXSA-N 474.586 3.840 0 50 JHAA CCCCN[C@@H](NC(=O)c1ccccc1)C(Br)(Br)Br 25575914 ASELEWSVTFSRPA-LBPRGKRZSA-N 457.004 3.971 0 50 JHAA O=C(O)[C@H]1CN(C(=O)OCC2c3ccccc3-c3ccccc32)CCN1C(=O)c1ccccc1 35287463 PZRJUJTZSFMKML-XMMPIXPASA-N 456.498 3.847 0 50 JHAA in-vitro O=C1[C@@H]2Sc3[nH]c(=O)sc3[C@@H](c3ccc(O)cc3)[C@@H]2C(=O)N1c1ccc(Br)cc1 110325765 YCBLIBGYDLDINY-OFQRWUPVSA-N 489.372 3.700 0 50 JHAA C[C@]1(c2ccc(NC(=O)[C@@H]3C[C@@H]4CCCC[C@@H]4N3C(=O)c3cccc(Cl)c3)cc2)NC(=O)NC1=O 726160229 PXTMAMCUFULYAT-BZIBFJQFSA-N 494.979 3.807 0 50 JHAA CN1C(=O)Cc2cc(S(=O)(=O)N[C@@H](CC(F)(F)F)c3ccc(Br)cc3)ccc21 1875326789 JXSNWMFPUMFSJG-HNNXBMFYSA-N 477.302 3.940 0 50 JHAA Cc1cc(OCC(=O)NS(=O)(=O)c2csc(-c3ccccc3)n2)ccc1Br 2325866775 ZOULVMPFNBEHQM-UHFFFAOYSA-N 467.366 3.765 0 50 JHAA Cc1nc(NCc2ccc3c(c2)C(=O)N([C@@H]2CCC(=O)NC2=O)C3)c2c3c(sc2n1)CCCCC3 2325897790 IXZNUIGQDVVSDM-LJQANCHMSA-N 489.601 3.642 0 50 JHAA CS(=O)(=O)Oc1ccc(Br)cc1/C=C1/N=C(c2ccccc2Cl)OC1=O 2822496 AFSAZCTVGQMGNE-NTEUORMPSA-N 456.701 3.785 0 50 JHAA COc1ccc(-c2n[nH]cc2CN2CCC([C@@]3(CCc4ccccc4)NC(=O)NC3=O)CC2)cc1 11911566 XOAHFFPYEINBFD-HHHXNRCGSA-N 473.577 3.508 0 50 JHAA Cc1cccc(CNC(=O)c2cn(C[C@@H]3CCCO3)cc(C(=O)NC3CCCCCCC3)c2=O)n1 12135547 ZYOUTJJITXROBP-QFIPXVFZSA-N 480.609 3.503 0 50 JHAA CN(C)CCN1C(=O)N[C@](CCc2ccccc2)(C2CCN(C(=O)c3ccc(Cl)cc3)CC2)C1=O 12149756 QIPVZXHQPSNUQZ-HHHXNRCGSA-N 497.039 3.677 0 50 JHAA O=C(Cc1ccc(N2CCC(NC[C@@H]3COc4ccccc4O3)CC2)cc1)NCc1ccccc1 12243174 ANFDUXDTIVSZPX-AREMUKBSSA-N 471.601 3.944 0 50 JHAA COC(=O)c1cc(C2CC2)nc2c1c(=O)n(Cc1ccc(Cl)cc1)c(=O)n2-c1ccccc1 12417753 AGSSTJRTRVMMRC-UHFFFAOYSA-N 461.905 3.913 0 50 JHAA CC(=O)N[C@@H](CC(C)C)C(=O)NC[C@@H]1Cc2cc(C)cc(-c3cc(C(C)=O)ccc3F)c2O1 14964859 AEFQZIGOWXFLME-RDPSFJRHSA-N 454.542 3.974 0 50 JHAA Cc1ccc(C)c(CN2CCC(CNC(=O)CCc3nnc4ccc(N5CCCCC5)nn34)CC2)c1 15943320 PKJOZGYSNJSCPQ-UHFFFAOYSA-N 489.668 3.692 0 50 JHAA O=C(Nc1cnn(-c2ccc(C(=O)N3CCC(c4ccncc4)CC3)cc2)c1)C1CCOCC1 19799337 UWWXFQQZFVWQPM-UHFFFAOYSA-N 459.550 3.652 0 50 JHAA CCCN1CCC(N2C[C@@H](NCC3CCCCC3)C[C@H]2C(=O)NCCc2ccc3c(c2)OCO3)CC1 23361761 HFIBOVAXRLIVHV-AHWVRZQESA-N 498.712 3.561 0 50 JHAA CN1CCN(CCCNc2ncc(Cl)c(-c3cc4c(C(=O)NC5CC5)cccc4s3)n2)CC1 43171547 BNFAYJPQCPZQND-UHFFFAOYSA-N 485.057 3.953 0 50 JHAA in-vitro COc1ccc(CCN2C[C@@H](C(=O)Nc3ccnc(Sc4ccccn4)c3)CC2=O)cc1OC 116490723 DNMHVIZABZNCKB-SFHVURJKSA-N 478.574 3.675 0 50 JHAA CCNC(=O)c1cn(C2CCCC2)cc(C(=O)NCc2csc(Cc3ccccc3)n2)c1=O 299765449 AZFLPWIBVHDPPU-UHFFFAOYSA-N 464.591 3.690 0 50 JHAA NS(=O)(=O)c1ccc(Br)c(C(=O)Nc2ccc(-c3nc4ccccc4[nH]3)cc2)c1 849493709 YSARZHWBQXXHCV-UHFFFAOYSA-N 471.336 3.892 0 50 JHAA Cc1ccc(N2C(=O)c3ccc(C(=O)Nc4cc(C(=O)O)cc(C(=O)O)c4)cc3C2=O)cc1C 755093 OLRQXVBUAJPZQF-UHFFFAOYSA-N 458.426 3.753 0 50 JHAA O=S(=O)(c1ccc(Cl)cc1)c1cccc(S(=O)(=O)N2CCN(c3ccccc3)CC2)c1 1136585 KQCMBJSDRYYJBZ-UHFFFAOYSA-N 477.007 3.684 0 50 JHAA O=C(C[C@H]1C(=O)N(c2ccc(F)cc2)C(=S)N1Cc1ccccn1)Nc1ccc(F)cc1 1442542 ZBNALBGGMLLFKL-FQEVSTJZSA-N 452.486 3.891 0 50 JHAA COCCCN1C(=O)/C(=C\c2cnn(C)c2)N=C1SCC(=O)Nc1ccc(Cl)cc1Cl 2785126 UKYRFJQPDOPXOU-CAOOACKPSA-N 482.393 3.674 0 50 JHAA CCSCc1nnc(SCC(=O)Nc2ccc(I)cc2)n1CC 2881635 LAKUKRFWMVZEOQ-UHFFFAOYSA-N 462.382 3.887 0 50 JHAA O=C(CN(Cc1ccc(Br)cc1)S(=O)(=O)c1ccccc1)NCCc1ccccc1 9846618 ASUMZAGMRQRSLB-UHFFFAOYSA-N 487.419 3.999 0 50 JHAA COc1ccc2c(c1)-c1nc(-n3ncc(C(=O)N4CCCC[C@@H]4CCN(C)C)c3C)ncc1CC2 11870139 MXOBUCQDJRIXOQ-OAQYLSRUSA-N 474.609 3.691 0 50 JHAA COc1ccc(-c2ccc(C(=O)N3CCC(=O)N(CCOc4ccc(F)cc4)CC3)o2)cc1 12160625 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COc1ccc(Cl)cc1NC(=O)CN1C(=O)N[C@@H](c2ccc(Cl)cc2)C2=C1COC2=O 169764792 FTAYEOQYFBMGFX-IBGZPJMESA-N 462.289 3.518 0 50 JHAA CN(CC(=O)N1CCOCC1)CC(=O)N1N=C2/C(=C\c3cccs3)CCC[C@H]2[C@@H]1c1cccs1 253420931 MRDMDGFTLLWRDU-GIQKTSMASA-N 498.674 3.723 0 50 JHAA Cn1c([C@@H](Cc2ccccc2)NC(=O)CC[C@H]2NC(=O)c3ccccc3NC2=O)nc2ccccc21 334161173 VMCWJYLBBBYQKX-DHIUTWEWSA-N 481.556 3.504 0 50 JHAA COc1ccc([C@H](CC(=O)NCc2cccc3[nH]ccc23)c2c(O)n3ccccc3nc2=O)cc1 1776111165 CMCJCPVNJGZOTD-NRFANRHFSA-N 468.513 3.728 0 50 JHAA CCOC(=O)C[S@@](=O)c1sc(C(=O)OCC)c2c1C(=O)C[C@H](c1ccc(OC)cc1)C2 2080318047 XSIDGTSJUAIHQB-JKGBWWFKSA-N 464.561 3.517 0 50 JHAA O=C(NS(=O)(=O)c1ccc2ncsc2c1)[C@H]1CCCN1C(=O)c1cc(Cl)ccc1Cl 2325828078 YGZJBYVHFWDTRQ-MRXNPFEDSA-N 484.386 3.713 0 50 JHAA CC(C)(C)c1ccc(C(=O)N2CSC[C@@H]2C(=O)O[C@@H]2C[C@H](c3ccccc3)NC2=O)cc1 2325876926 FEBIDMOUNCDLAO-NJDAHSKKSA-N 452.576 3.672 0 50 JHAA CC(=O)Oc1cccc(N2C(=O)[C@@H]3C4c5ccccc5C(C(C)=O)(c5ccccc54)[C@@H]3C2=O)c1 1146347 BXNZWKSUVQWESY-GMMLXXJASA-N 451.478 3.752 0 50 JHAA COCCCN1C(=O)C[C@@](CC(=O)NCc2cc(F)cc(C(F)(F)F)c2)(c2ccccc2C)C1=O 11783260 DLWUQJSFKZTAFE-DEOSSOPVSA-N 494.485 3.893 0 50 JHAA CC[C@@]1(C2CCN(C(=O)c3ccc4[nH]ccc4c3)CC2)NC(=O)N(Cc2ccc3c(c2)OCO3)C1=O 11995270 BHPJLDVGBLETDO-MHZLTWQESA-N 488.544 3.650 0 50 JHAA O=C(c1ccc(N2CCC(NCC3(c4ccccc4)CCOCC3)CC2)cc1)N1CCC[C@@H](O)C1 12161345 MFKSHFMQKYGJFH-HHHXNRCGSA-N 477.649 3.590 0 50 JHAA COc1cccc(CNc2ncnc3sc(C(=O)NCCN4CCCCC4)c(C)c23)c1OC 12164846 LYAXTRKLNDXKCY-UHFFFAOYSA-N 469.611 3.845 0 50 JHAA COC(=O)c1c(S(=O)(=O)N2CCCCC2)sc2c1CCN(C(=O)/C(F)=C/c1ccccc1)C2 12185144 CQUCZGZHBZZPEM-JXAWBTAJSA-N 492.594 3.605 0 50 JHAA CCNC(=O)c1nn(Cc2cccc(OC)c2)c2c1CN(C(=O)COc1ccc(Cl)cc1C)CC2 14741810 DSAHXOUSFXDOLD-UHFFFAOYSA-N 496.995 3.615 0 50 JHAA COc1ccc(Cn2nc(C(=O)NC3CCCC3)c3c2CCN(C(=O)Cc2cccs2)C3)cc1 14742909 CNAPRMSKTOJRPD-UHFFFAOYSA-N 478.618 3.801 0 50 JHAA COC(=O)c1c(NC(=O)c2ccccc2)c2cc(NC3CCOCC3)cnc2n1C[C@H]1CCCO1 14747262 WFIMTOBTWBYFFB-HXUWFJFHSA-N 478.549 3.845 0 50 JHAA CN(CC[C@H]1CCCCO1)C(=O)C[C@@]1(c2cccc(C(F)(F)F)c2)CC(=O)N(C2CC2)C1=O 14950467 FHLGHMIXKXJZSB-XXBNENTESA-N 466.500 3.672 0 50 JHAA CC1=C(C(=O)OC(C)C)[C@H](c2cccs2)n2c(s/c(=C/c3ccc(Cl)cc3)c2=O)=N1 16699976 LRTJQAMLGULLMZ-OXRZLYTFSA-N 458.992 3.902 0 50 JHAA CN1CCC(Oc2ccc(NC(=O)c3cc(S(=O)(=O)N4CCCC4)ccc3Cl)cc2)CC1 65362039 CKGSSBIUXFMBBR-UHFFFAOYSA-N 478.014 3.850 0 50 JHAA Cn1ccnc1C(=O)[C@H]1CCCN(C(=O)CCN2Cc3ccccc3O[C@@H](c3ccccc3)C2)C1 104360976 TZDWTPRZPSGLDV-UKILVPOCSA-N 472.589 3.867 0 50 JHAA Cc1ccc(N2C(=O)[C@@H]3[C@@H](ON(c4ccccc4)[C@H]3c3ccccc3OCC(=O)O)C2=O)c(C)c1 137923194 IVMLNIBWUHXTQG-CCDWMCETSA-N 472.497 3.818 0 50 JHAA COc1ccc(Oc2ccc(NC(=O)[C@H](C)N3C(=O)[C@H]4[C@H]5C=C[C@H]([C@H]4C3=O)[C@@H]3C[C@@H]53)cc2)cc1 239203447 SJXAFAXJGJLGNL-WUCJJMBXSA-N 458.514 3.868 0 50 JHAA Cc1ccc(CNC(=O)c2cn(CCc3ccccn3)cc(C(=O)NCc3ccsc3)c2=O)cc1 299755301 GJVKSCSFRCGYIF-UHFFFAOYSA-N 486.597 3.716 0 50 JHAA Cc1ncc2c(c1CNC(=O)CSc1ccccc1)CCN(C(=O)Cc1ccc3c(c1)OCO3)C2 299758765 PELIRWUBPQYBMH-UHFFFAOYSA-N 489.597 3.655 0 50 JHAA CCN(C[C@@H]1CCCO1)C(=O)C[C@]1(c2ccc(-c3ccccc3)cc2)CC(=O)N(C2CC2)C1=O 299764708 CRAYHPBYGNSPEQ-RBJSKKJNSA-N 460.574 3.930 0 50 JHAA COc1ccc2c(ccn2CCCNC(=O)CC2(c3oc(C)cc(=O)c3O)CCSCC2)c1 1776111382 RWQFTAPAORKQRB-UHFFFAOYSA-N 470.591 3.979 0 50 JHAA O=C(CCS(=O)(=O)c1ccc2ccccc2c1)Nc1ncn(Cc2ccc(Cl)cc2)n1 1875300070 KGSYFSLDDAPAJU-UHFFFAOYSA-N 454.939 3.936 0 50 JHAA COc1cc(C[C@@H](NC(=O)OC(C)(C)C)C(=O)NC[C@@H](O)c2ccccc2C(F)(F)F)ccc1O 1875308839 AFMXJDTVADKJHR-IEBWSBKVSA-N 498.498 3.705 0 50 JHAA Cc1ccc(C)c(S(=O)(=O)N2Cc3ccccc3C[C@H]2C(=O)Nc2ccc(CN)c(F)c2)c1 1875340528 GVETYTMUUUHKCG-QHCPKHFHSA-N 467.566 3.656 0 50 JHAA CC(C)c1cc(-c2nc(-c3ccnc(-n4cncn4)c3)nn2C[C@@H]2CCCC2(F)F)nn1C 1875348580 VYQDUVPIMHIIGC-INIZCTEOSA-N 453.501 3.880 0 50 JHAA CC1=C(C(=O)OCCc2ccccc2)[C@@H](c2cccc(I)c2)NC(=O)N1 725793 KBRPAEUVBOGNJV-GOSISDBHSA-N 462.287 3.705 0 50 JHAA O=C(C[C@@H]1Sc2ccc(C(F)(F)F)cc2NC1=O)Nc1ccc(N2CCOCC2)cc1 833993 LXRKMDWGMOBKIV-SFHVURJKSA-N 451.470 3.984 0 50 JHAA COC(=O)c1ccccc1NC(=O)CN(Cc1ccc(F)cc1)S(=O)(=O)c1ccc(C)cc1 1164144 FLAOVSHUXIOJBL-UHFFFAOYSA-N 470.522 3.750 0 50 JHAA Cc1ccc(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc4c(c3)CCCC(=O)N4)C2)cc1Cl 8598555 RXEDZWBXRRUALL-QGZVFWFLSA-N 475.998 3.963 0 50 JHAA CN(CCc1cnn(C)c1)C(=O)c1cc(NC(=O)CC2CCCC2)cc2nc([C@H]3CCCO3)n(C)c12 12150117 QFYRBOATUMUEKR-HSZRJFAPSA-N 492.624 3.992 0 50 JHAA O=C(NCCn1ccnc1)c1cc(NC[C@H]2CC=CCC2)cc(S(=O)(=O)Nc2ccccc2)c1 14753725 HBEMOLIYYPFAKX-FQEVSTJZSA-N 479.606 3.882 0 50 JHAA COCCNc1ncnc2sc(C(=O)N3CCN(C/C=C/c4ccccc4)CC3)c(C)c12 14993430 QHVSDNISNGGMNK-RMKNXTFCSA-N 451.596 3.529 0 50 JHAA O=C(NCCCOc1ccc(CN2CCN(c3ccccc3Cl)CC2)cc1)[C@H]1CCCO1 14997669 FWOINFCLYZSYDR-XMMPIXPASA-N 458.002 3.726 0 50 JHAA CC1=C(C(=O)Nc2ccccc2C)[C@@H](c2ccc(C(C)C)cc2)c2c(n(C)c(=O)n(C)c2=O)N1 100939101 MUOCPRGZYZAMKS-JOCHJYFZSA-N 458.562 3.986 0 50 JHAA COc1ccccc1CNC(=O)C1CCN(C(=O)c2ncn3c2CO[C@H](c2ccc(C)cc2)C3)CC1 169758914 DPAKFEAIBPBRSS-VWLOTQADSA-N 488.588 3.640 0 50 JHAA Cc1ccc(C(=O)COC(=O)c2ccccc2N2C(=O)[C@H]3[C@H]4C=C[C@@H]([C@H]5C[C@H]54)[C@H]3C2=O)cc1C 239402971 RJEANBDHEYEOHB-SXEUTSFESA-N 455.510 3.901 0 50 JHAA Cc1c(C(=O)NC[C@H]2C[C@H]3C=C[C@H]2C32CC2)sc2ncnc(N3CCC(N4CCOCC4)CC3)c12 257371893 GRNGXZYRMOVXAR-SFHLNBCPSA-N 493.677 3.633 0 50 JHAA Cn1nc(C(=O)N2CCCOc3cccc(c3)CC[C@@H]3CCCCN3C(=O)C2)cc1C1CC1 1857702871 RWISAHMQKFSTMS-NRFANRHFSA-N 450.583 3.536 0 50 JHAA O=C(NC1CCN(S(=O)(=O)c2ccccc2)CC1)c1cn(-c2ccc(Cl)c(Cl)c2)cn1 1875310852 FEPDOVQSZBPZEA-UHFFFAOYSA-N 479.389 3.762 0 50 JHAA Cc1cc(C)c(C(=O)NCc2nc(O)cc(CNC(=O)[C@@H](C)c3ccc(Cl)cc3)n2)c(C)n1 1875346438 DMBXCQQPRTZVDW-HNNXBMFYSA-N 467.957 3.506 0 50 JHAA Cc1c(C(=O)N=c2ccn(-c3ccc(Cl)cc3-c3nn[nH]n3)[nH]2)cnn1-c1ccc(Cl)cc1 2325871445 LSYCNCUFBVWNAK-UHFFFAOYSA-N 480.319 3.528 0 50 JHAA CCNS(=O)(=O)c1ccc(NC(=O)CSc2nc(-c3ccco3)cc(C(F)(F)F)n2)cc1 902043 YIVAVZMWJBOEIM-UHFFFAOYSA-N 486.497 3.784 0 50 JHAA CCOC(=O)C1=C(c2ccccc2)NC(=O)N[C@H]1c1cc(I)ccc1OC 1074810 NPXIHALWOXAMLZ-SFHVURJKSA-N 478.286 3.628 0 50 JHAA CCOC(=O)c1c(NC(=S)NC(=O)/C(=C/c2ccccc2)NC(C)=O)sc2c1CCCC2 2900930 RTWDRTWLQKAKKE-LGMDPLHJSA-N 471.604 3.794 0 50 JHAA NC(=O)c1c(NC(=S)N[C@H](NC(=O)c2ccco2)C(Cl)(Cl)Cl)sc2c1CCCC2 4177675 OFYSIQXWZVPAIF-HNNXBMFYSA-N 495.841 3.732 0 50 JHAA CC(C)(C)OC(=O)N1CCN(C(=O)OCC2c3ccccc3-c3ccccc32)[C@H](C(=O)O)C1 4202270 QXTDDEUDYKMSQN-NRFANRHFSA-N 452.507 3.941 0 50 JHAA in-vitro CCN1CCN(C(=O)c2ccccc2N(Cc2ccccc2)S(=O)(=O)c2ccc(OC)cc2)CC1 9601224 NGTPUUSEYLJISM-UHFFFAOYSA-N 493.629 3.868 0 50 JHAA COc1ccc(CCNC(=O)CN(c2ccccc2C)S(=O)(=O)c2ccc(C)cc2)cc1OC 14186086 VAFBDJJOIBZLNY-UHFFFAOYSA-N 482.602 3.875 0 50 JHAA CCOC(=O)c1nn(Cc2cccc(OC)c2)c2c1CN(C(=O)c1c[nH]c3ccccc13)CC2 14531144 CSGKUMSSWGNTBC-UHFFFAOYSA-N 458.518 3.797 0 50 JHAA CSc1ccc(C[C@]2(CCC(=O)N3CCN(Cc4cccc(F)c4)CC3)CCC(=O)N2)cc1 14981774 PQWSXUYIHMYQMB-AREMUKBSSA-N 469.626 3.864 0 50 JHAA COC(=O)c1c(OC2CCCC2)cc(=O)n2c1CCN(Cc1coc3ccc(Cl)cc3c1=O)CC2 15002060 VBEGXJZKRUZGOZ-UHFFFAOYSA-N 498.963 3.774 0 50 JHAA CCn1c(CC(=O)Nc2cccc(C(F)(F)F)c2)nnc1SCC(=O)N1CCCCC1 16624933 ZVHXJUQRDFKDMJ-UHFFFAOYSA-N 455.506 3.603 0 50 JHAA COc1cc(CN2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)ccc1OCc1ccccc1 19852208 UZUDLBFTLJBXMT-UHFFFAOYSA-N 470.566 3.920 0 50 JHAA COc1cc(Br)cc2cc(C(=O)N3CCN(Cc4ccccc4)CC3)c(=O)oc12 19909312 UJXZXNOXVQRHOU-UHFFFAOYSA-N 457.324 3.522 0 50 JHAA O=C(CN(c1ccc(Br)cc1)S(=O)(=O)c1ccccc1)N[C@H]1C[C@H]2CC[C@H]1C2 101669981 CDZYOBADMRAMNQ-FTRWYGJKSA-N 463.397 3.949 0 50 JHAA COCc1c(C(=O)NC[C@@H]2C(=O)Nc3ccccc32)c(=O)cc(C)n1Cc1cccc2ccccc12 102495192 FODITXZEGQISQK-QHCPKHFHSA-N 481.552 3.970 0 50 JHAA Cc1ccc(-c2nc(CCNC(=O)C3CCN(c4ccc5nnc(C(F)(F)F)n5n4)CC3)co2)cc1 110005998 NWAHLYCDJFEMQB-UHFFFAOYSA-N 499.497 3.682 0 50 JHAA COc1ccc(NC(=O)C2CCN(C(=O)c3ncn4c3CO[C@@H](c3ccccc3)C4)CC2)cc1 169758961 DLJOWVOILQIQPH-HSZRJFAPSA-N 460.534 3.654 0 50 JHAA CCOC(=O)C1=C(C)[C@@]2(Br)[C@@H]3C(=O)N(c4ccc(OC)cc4)C(=O)[C@@H]3[C@@]1(C)[C@@H]1C(=O)N(c3ccc(OC)cc3)C(=O)[C@@H]12 239305934 GFMCDCKEXHOBOI-GAMNASPQSA-N 637.483 3.662 0 50 JHAA COc1ccc2c(ccn2CCNC(=O)CCN2C(=O)c3ccccc3N3C(=O)c4ccccc4[C@H]23)c1 253412338 QRABTHDIAICBKN-HHHXNRCGSA-N 494.551 3.971 0 50 JHAA biogenic O=C1CC[C@H](CCNCCOc2ccc(F)cc2)N1C[C@@H](c1cccnc1)N1CCCCC1 299754954 ABWDWVHLJKBGCT-NOZRDPDXSA-N 454.590 3.797 0 50 JHAA CC[C@]1(C(=O)NCc2nccn2Cc2ccccc2)C[C@H]2CC[C@@H]1N2c1ncc(Cl)cn1 1857721910 LUDNLTCYSVPZAQ-NMMYMHLASA-N 450.974 3.829 0 50 JHAA O=C(Nc1ccc(F)cc1)[C@@H]1CCc2ccccc2N1C(=O)C1CCN(c2ncccn2)CC1 1875253224 MYZOARLOUTWGHY-QHCPKHFHSA-N 459.525 3.819 0 50 JHAA O=S(=O)(Nc1cc(Cc2ccccc2)ccc1O)c1ccc(S(=O)(=O)N2CCCCC2)cc1 1875317632 GEXGVYYFMNAETB-UHFFFAOYSA-N 486.615 3.958 0 50 JHAA COc1ccc(NC(=O)c2cc3c(=O)[nH]c(C)cn3n2)cc1OCc1ccc2ccccc2n1 1875387829 ZNSBVRHEBOMQNB-UHFFFAOYSA-N 455.474 3.719 0 50 JHAA NS(=O)(=O)c1ccc(NC(=S)N2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1 2840660 RFTRQYCSEKYVDM-UHFFFAOYSA-N 481.643 3.679 0 50 JHAA CC(C)CNC(=O)[C@H]1CC(=O)N(c2ccc(OCC(=O)Nc3ccc(F)c(Cl)c3)cc2)C1 9730607 BSLVYKQGHNKYES-HNNXBMFYSA-N 461.921 3.622 0 50 JHAA Cc1ccoc1C(=O)N1CCC([C@@]2(Cc3ccccc3)NC(=O)N(Cc3cccnc3)C2=O)CC1 12080087 KFWZRIXSHAUTGN-HHHXNRCGSA-N 472.545 3.569 0 50 JHAA CCC(=O)N[C@@H]1c2ccccc2C2(CCN(Cc3ccc(F)c(OC)c3)CC2)[C@H]1OCCOC 12199039 HBVTYAFQYDLEQZ-FTJBHMTQSA-N 470.585 3.981 0 50 JHAA C[C@H](C(=O)N1CCC[C@@H]2CN(CCCc3ccccc3)CC[C@@H]21)c1n[nH]c(=O)c2ccccc12 12330941 DELBYMMDTWVWAX-HOKHCIIBSA-N 458.606 3.972 0 50 JHAA COc1ccc(-c2cc(C(F)(F)F)nc(SCCC(=O)NCCCN3CCCC3=O)n2)cc1 12844743 PIJVRONIOXBWLR-UHFFFAOYSA-N 482.528 3.782 0 50 JHAA COc1ccccc1N(CC(=O)Nc1ccccc1C(=O)N1CCCC1)S(=O)(=O)c1ccccc1 12854656 GRBHFAPFLUCZGK-UHFFFAOYSA-N 493.585 3.765 0 50 JHAA C[C@@H](CNc1cc(C(=O)N2CCCN(C)CC2)cc(S(=O)(=O)NC(C)(C)C)c1)c1ccccc1 14749079 FTYLNCRCWPAIHY-FQEVSTJZSA-N 486.682 3.757 0 50 JHAA COc1ccc(Cl)cc1NC(=O)N1CCN(c2cc(-n3nc(C)cc3C)nc(C)n2)CC1 35597327 AVVGLGQTXFDXQS-UHFFFAOYSA-N 455.950 3.604 0 50 JHAA O=C(CN1CCN(c2ccccc2)CC1)Nc1cc(Br)ccc1Br 52537745 KKXGDRKGODIULL-UHFFFAOYSA-N 453.178 3.972 0 50 JHAA COc1cc(OC)c([C@@H]2[C@@H]3C(=O)N(c4ccccc4OC)C(=O)[C@@H]3ON2c2ccccc2)cc1OC 229996432 TVBOVCNRTANOIX-ISJGIBHGSA-N 490.512 3.772 0 50 JHAA O=C1[C@@H]2[C@H](Cc3ccccc3)N[C@H](c3cccnc3)[C@@H]2C(=O)N1c1ccc(Br)cc1 230025388 JGAFSLQGKQERLF-DXBBTUNJSA-N 462.347 3.906 0 50 JHAA COc1ccc([C@@H]2CC(c3cccc(NS(C)(=O)=O)c3)=NN2S(=O)(=O)c2ccccc2C)cc1 240707805 HQPQHCBGRMUOSP-QHCPKHFHSA-N 499.614 3.915 0 50 JHAA C[C@H](NC(=O)[C@H]1CC[C@H](CNS(=O)(=O)c2ccccc2)CC1)C(=O)Nc1ccccc1Cl 245256741 SDYIVYWTQYERDZ-BZSNNMDCSA-N 478.014 3.568 0 50 JHAA COCC(=O)Nc1cc(C(=O)NCCc2nc3cccc(C)c3[nH]2)cc2nc(-c3ccccc3)n(C)c12 299798412 RYNFOCXBMVZURV-UHFFFAOYSA-N 496.571 3.982 0 50 JHAA CS(=O)(=O)N1CCC(c2nnc3sc(Cc4ccc(-c5ccccc5)cc4)nn23)CC1 951726553 AZNJQIPENXRZKC-UHFFFAOYSA-N 453.593 3.583 0 50 JHAA CN1CCCN(S(=O)(=O)c2cccc(NC(=O)N[C@H]3CC[C@@H](c4ccccc4F)C3)c2)CC1 1875326533 KMLHMHVQYNCOMT-QUCCMNQESA-N 474.602 3.610 0 50 JHAA C[C@@H](c1ccccc1)N(CC1CCC1)C(=O)c1ccccc1-n1cc(CN2C[C@@H](O)CCC2=O)nn1 1875343594 OEEWPTCTMBHHIX-RDPSFJRHSA-N 487.604 3.754 0 50 JHAA CN1CCN(c2ccc(C(F)(F)F)cc2CNC(=O)c2csc(Nc3ccccn3)n2)CC1 1875350858 COBBOEDCRLZUPX-UHFFFAOYSA-N 476.528 3.982 0 50 JHAA COc1ccc(NS(=O)(=O)c2cccc(-c3nc(Cc4ccno4)no3)c2)cc1Br 2325849939 GNYVATJDJDFCMX-UHFFFAOYSA-N 491.323 3.887 0 50 JHAA Cc1ccc(C2=NO[C@H](CNC(=O)c3ccccc3Cn3cc([C@H](O)c4ccc(C)cc4)nn3)C2)cc1 2325852342 AKQKXKSWMCCVMK-RBJSKKJNSA-N 495.583 3.948 0 50 JHAA NC(=O)c1ccsc1NC(=O)COC(=O)c1csc(-c2ccc(Br)s2)n1 2325874712 YDGPCNLRLXFGAG-UHFFFAOYSA-N 472.367 3.590 0 50 JHAA COC(=O)c1ccc(NC(=O)CN(c2cc(C)ccc2OC)S(=O)(=O)c2ccccc2)cc1 1120393 YIUHJBLWXDDOAC-UHFFFAOYSA-N 468.531 3.624 0 50 JHAA Cc1ccc(Cn2cc(-n3c(S)nnc3[C@H](C)Cn3cc(Br)cn3)cn2)cc1 2808494 JQZHQYSXEPSCCQ-CQSZACIVSA-N 458.389 3.872 0 50 JHAA COc1ccc(N2C(=O)C[C@H](N3CCC(C(O)(c4ccccc4)c4ccccc4)CC3)C2=O)cc1 8984610 WQPNHBSYDQTMPO-SANMLTNESA-N 470.569 3.975 0 50 JHAA O=C(CCc1ccccc1)Nc1nnc(SCC(=O)N2CCN(c3ccccc3)CC2)s1 8994760 DZVKTSJJDOHHNV-UHFFFAOYSA-N 467.620 3.550 0 50 JHAA Cc1nn(C)c(C)c1S(=O)(=O)NCc1nc(NCc2ccccc2F)c2cccc(C)c2n1 11782461 FVUHDTJHYKAWIS-UHFFFAOYSA-N 468.558 3.518 0 50 JHAA COC(=O)c1cc(CNC(=O)Cc2cc(OC)ccc2OC)cc(NC(=O)Cc2ccccc2)c1 12053332 QOVABLJBWNOLHW-UHFFFAOYSA-N 476.529 3.531 0 50 JHAA CN(C(=O)Cn1cccn1)[C@@H](Cc1ccccc1)C1CCN(Cc2ccc3nsnc3c2)CC1 12162728 IKGRWMCRFMIFBB-VWLOTQADSA-N 474.634 3.870 0 50 JHAA COCc1ccc(C(=O)Nc2ccc(-c3nc(CNC(=O)Cn4nc(C)cc4C)c(C)o3)cc2)o1 14884803 KQAXHFALBYJTOH-UHFFFAOYSA-N 477.521 3.771 0 50 JHAA COc1ccc(OC)c(-c2cc(Cl)c3c(c2)C[C@H](CNC(=O)C2CCN(C(C)=O)CC2)O3)c1 14970078 UXMNIKLUELZQDT-HXUWFJFHSA-N 472.969 3.702 0 50 JHAA CCN(CC)C(=O)c1sc(NC(=S)N2CCN(c3cccc(O)c3)CC2)c(C(=O)OC)c1C 20568599 UFWKWPRQFADZQX-UHFFFAOYSA-N 490.651 3.550 0 50 JHAA C[C@H]1CCCC[C@@]12NC(=O)N(CC(=O)/N=c1/sccn1Cc1ccc(Cl)cc1Cl)C2=O 229362184 XNMAOGITTLMREX-XQMYTLMJSA-N 481.405 3.833 0 50 JHAA CCN1C(=O)C(=O)N(CC(=O)N2N=C3/C(=C\c4ccccc4)CCC[C@@H]3[C@H]2c2ccccc2)C1=O 253392712 UGSHLKNKUVNHFB-OFULPQPTSA-N 470.529 3.620 0 50 JHAA O=c1nc2sc(=Cc3ccc(-c4cccc(Br)c4)o3)c(=O)n2nc1-c1ccccc1 254877071 ALSNIWUVGKRKNR-UHFFFAOYSA-N 478.327 3.748 0 50 JHAA COC(=O)[C@@H](Cc1ccccc1)NC(=O)CC/C(C)=C/Cc1c(OC)c(C)c2c(c1OC)C(=O)OC2 334162275 ROXXVBDOTANZJA-JRVGGCGHSA-N 495.572 3.852 0 50 JHAA COc1cc(-c2nc(-c3cc(OC)c4c(c3)OCO4)[nH]c2-c2oc(C)cc(=O)c2O)ccc1O 1857526368 CRYVMUVFAKHIQF-UHFFFAOYSA-N 464.430 3.829 0 50 JHAA CC(C)[C@@H]1CC[C@@H](C)CC(=O)N2C[C@H]3C[C@H](CN(C(=O)c4ccccn4)C3)[C@@H]2CCCC(=O)N1 1857725756 LKFTVJIMHBCNSW-COIJTRFSSA-N 468.642 3.502 0 50 JHAA CC(C)(C)OC(=O)N1CCN(c2ncc(NC(=O)NC3(c4ccc(F)cc4)CCC3)cn2)CC1 1875326187 DNYGARKASJAQOE-UHFFFAOYSA-N 470.549 3.874 0 50 JHAA C[C@H]1Cn2nc(-c3nc(Cc4cccnc4)nn3C[C@@H]3CCCCO3)cc2CN1C(=O)OC(C)(C)C 1875348696 ZIERYTGKZQTHJW-RXVVDRJESA-N 493.612 3.836 0 50 JHAA CC1CCN([C@@H](C)Cn2c(Cc3ccsc3)nnc2N2CCC[C@@H](c3nc(N(C)C)no3)C2)CC1 2325812315 FZGHAMZAGQTGIA-PZJWPPBQSA-N 498.701 3.884 0 50 JHAA O=C(OCc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccc(COc2ccccc2)cc1 1124834 AYPXPSJSUINSGU-UHFFFAOYSA-N 467.543 3.644 0 50 JHAA Cc1ccc(S(=O)(=O)NCC(=O)Nc2ccc(Br)cc2C(=O)c2ccccc2)cc1 1202614 WCPBJOORYOIIPW-UHFFFAOYSA-N 487.375 3.906 0 50 JHAA O=c1[nH]c(=O)n(Cc2ccco2)c2c1C(C(F)(F)F)(C(F)(F)F)N=C(CCc1ccccc1)N2 8672150 BULKAXQESNZYGS-UHFFFAOYSA-N 486.372 3.955 0 50 JHAA Cc1c(C(=O)N(C)CCc2ccccn2)sc2ncnc(NC[C@H]3COc4ccccc4O3)c12 11790205 GPSADCXUZKUOQJ-SFHVURJKSA-N 475.574 3.961 0 50 JHAA COCc1ccc(C(=O)NCc2c(C)ncc3c2CCN(C(=O)c2ccc4cc[nH]c4c2)C3)o1 11791120 BJUFMJPCFUJKOS-UHFFFAOYSA-N 458.518 3.739 0 50 JHAA CCC[C@@]1(C2CCN(C(=O)Cc3ccc4ccccc4c3)CC2)NC(=O)N(C[C@@H]2CCCO2)C1=O 12161447 ZVPQULHNEAUIQU-CUBQBAPOSA-N 477.605 3.891 0 50 JHAA COC(=O)c1c(S(=O)(=O)Nc2ccc3c(c2)CCC3)sc2c1CCN(C(=O)C1(C)CC1)C2 12246709 JSVMAVCYCAAKGK-UHFFFAOYSA-N 474.604 3.509 0 50 JHAA CC1CCN(C(=O)c2cn(C[C@@H]3CCCO3)cc(C(=O)NC3CCCCCCC3)c2=O)CC1 12449977 WORXFTBPOYFMTB-NRFANRHFSA-N 457.615 3.742 0 50 JHAA O=C1N(Cc2ccccn2)C(=O)C2(CCN(Cc3cccc(O)c3)CC2)N1Cc1ccccc1 14749479 WQZLJDNHXHWVAR-UHFFFAOYSA-N 456.546 3.786 0 50 JHAA COC(=O)c1cc(CNC(=O)C(C)(C)C)cc(NS(=O)(=O)c2cccc(C(F)(F)F)c2)c1 14985091 USCQUFHIYDRDRM-UHFFFAOYSA-N 472.485 3.955 0 50 JHAA O=C(Cc1ccc(N2CCNC2=O)cc1)NCCN1Cc2ccccc2O[C@@H](c2ccccc2F)C1 14988283 AKCKWQWKQNCZMY-AREMUKBSSA-N 488.563 3.650 0 50 JHAA CCn1cc(NC(=O)c2cc(-c3cccnc3)nc3ccc(Cl)cc23)c(C(=O)NCCOC)n1 18198404 IVJJXOSWERKTMW-UHFFFAOYSA-N 478.940 3.795 0 50 JHAA CCCCCOc1ccc(/C=C/C(=O)N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)cc1 20562973 REACAIPYXDRYKO-VGOFMYFVSA-N 460.571 3.941 0 50 JHAA CC[C@]1(C2CCN(C(=O)c3ccc4cc[nH]c4c3)CC2)NC(=O)N(Cc2ccc3c(c2)OCO3)C1=O 299771911 XFJHJMSIQBZLLB-HHHXNRCGSA-N 488.544 3.650 0 50 JHAA O=C(Cn1nc(-c2cccs2)ccc1=O)NC[C@@H](CN1Cc2ccccc2C1=O)c1ccccc1 1775942466 PIGMXIYKKYCSRQ-NRFANRHFSA-N 484.581 3.528 0 50 JHAA O=C(COc1ccc2c(c1)NC(=O)CC2)NC[C@H](CN1Cc2ccccc2C1=O)c1ccccc1 1775971244 HBMBYNWCKSLTHI-JOCHJYFZSA-N 469.541 3.506 0 50 JHAA COc1ccc(O)c(-c2ccc3c(O)nc(=O)n(CCc4c[nH]c5ccc(OC)cc45)c3n2)c1 1857526472 IKEJHZFVZJJYPJ-UHFFFAOYSA-N 458.474 3.611 0 50 JHAA O=C(NCc1cc(O)ncn1)N1CCC[C@@]2(CCN(Cc3ccc(Cl)c(Cl)c3)C2)C1 1875302339 LTLCXBZZBXRUFW-NRFANRHFSA-N 450.370 3.687 0 50 JHAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(Br)c3)c(=O)n2[C@@H]1c1ccccc1 1799480 GMKXELOTMOSRHD-MTGKDYNDSA-N 483.387 3.561 0 50 JHAA COCC[C@@H]1CCCCN1C(=O)c1cc(NC(=O)COC)cc2ncn(Cc3ccc(F)cc3)c12 11786088 SWJPVRNWWBRSHF-NRFANRHFSA-N 482.556 3.840 0 50 JHAA CC[C@@]1(C2CCN(CCCc3ccccc3)CC2)NC(=O)N(C[C@@H]2COc3ccccc3O2)C1=O 11870295 SHDQJZCDVRMUPP-LXFBAYGMSA-N 477.605 3.872 0 50 JHAA COc1cccc(C[C@@]2(C3CCN(Cc4ccc(OC(F)(F)F)cc4)CC3)NC(=O)N(C)C2=O)c1 11881621 PULYRIPZXIYVNB-DEOSSOPVSA-N 491.510 3.969 0 50 JHAA Cc1nn(-c2ccccc2)c(C)c1CC(=O)N1CCOc2ccc(CN3CCCC[C@@H]3CO)cc2C1 11970952 QSTUZLZEHVGFNQ-AREMUKBSSA-N 488.632 3.800 0 50 JHAA CCN1CCN(C(=O)c2ccc(N3CCC(N(C)Cc4nc(-c5ccccc5)no4)CC3)cc2)CC1 12453654 VMZWYYTWHXEJPH-UHFFFAOYSA-N 488.636 3.615 0 50 JHAA Cc1cn([C@@H]2C[C@H](O)[C@@H](COC(c3ccccc3)(c3ccccc3)c3ccccc3)O2)c(=O)[nH]c1=O 12958912 FZDHVUVGQXVYOP-NXCFDTQHSA-N 484.552 3.502 0 50 JHAA biogenic COc1ccc(-c2nc(CN3CCN(C(=O)c4ccccc4OC)CC3)c(C)o2)c(OC)c1 14948253 USAUFMIOVNEYLQ-UHFFFAOYSA-N 451.523 3.634 0 50 JHAA COc1ccc(CC(=O)Nc2cccc(-c3nc(CNC(=O)CCCn4cncn4)c(C)o3)c2)cc1 14955807 FINKJSWZYRSRDF-UHFFFAOYSA-N 488.548 3.528 0 50 JHAA O=C(Cc1ccccc1)N[C@@H]1c2ccccc2C2(CCN(Cc3ccc4c(c3)CCO4)CC2)[C@H]1O 14985472 PSYUFKICVAWCPF-WDYNHAJCSA-N 468.597 3.930 0 50 JHAA COc1ccccc1CCNCc1cc2ccc(Cl)cc2nc1N1CCN(C(C)=O)CC1 19730903 ZNLCJVGXRMWCFJ-UHFFFAOYSA-N 452.986 3.898 0 50 JHAA COC(=O)c1cc(C)nc2c1c(=O)n(Cc1cccc(C(F)(F)F)c1)c(=O)n2-c1ccccc1OC 20345149 DWTISSAEEKCSAE-UHFFFAOYSA-N 499.445 3.718 0 50 JHAA O=C(NCCN1CCOCC1)c1ccc(N2CCC(N3CC[C@H](c4ccccc4Cl)C3)CC2)cc1 23340328 XQSYWAGQPJVLDG-QHCPKHFHSA-N 497.083 3.860 0 50 JHAA O=C(COC(=O)C1CCC(N2C(=O)[C@H]3[C@H]4C=C[C@H]([C@H]3C2=O)[C@@H]2C[C@@H]42)CC1)c1ccc(Br)cc1 239164956 NFLDAJHSKHCKHK-QUSCKAOESA-N 512.400 3.787 0 50 JHAA Cc1cccc(N2C(=O)[C@H]3[C@@H](c4ccco4)N4[C@H]5C(=O)N(c6cccc(C)c6)C(=O)[C@H]5[C@H](c5ccco5)N4[C@@H]3C2=O)c1 239309391 HNRSNQCXOYMDJR-ACWZPJHASA-N 562.582 3.934 0 50 JHAA COc1ccc(N2C(=O)NC(=O)[C@]3(Cc4cccc(F)c4N4C[C@H](C)C[C@H](C)[C@H]43)C2=O)cc1 248134833 MHYIXUUGVOGOGQ-RAOBKIGBSA-N 451.498 3.511 0 50 JHAA COC(=O)COc1cc(-c2nc(-c3ccccc3)c(-c3oc(C)cc(=O)c3O)[nH]2)ccc1OC 1776111161 CHYRFCBUDKTQII-UHFFFAOYSA-N 462.458 3.938 0 50 JHAA O=C1CC[C@@]2(C(=O)NCC[C@@H]3CN(c4ncnc5n[nH]cc45)c4ccccc43)Sc3ccccc3N12 1875288383 ZICPKIRQJLYZKL-DXPJPUQTSA-N 497.584 3.724 0 50 JHAA O=C(NC[C@H](c1cccc(F)c1)N1CCOCC1)c1csc(=Nc2cc(F)cc(F)c2)[nH]1 1875329073 CIBJNYUKJHKUOR-HXUWFJFHSA-N 462.497 3.529 0 50 JHAA CCO[C@@H]1C[C@@H]2CN(C(=O)CCCN3C(=O)c4cccc5cccc(c45)C3=O)Cc3cccnc3N2C1 2325757710 UITBKZUXVZNCMO-FGZHOGPDSA-N 498.583 3.637 0 50 JHAA NC(=O)[C@H](NC(=O)c1cccc(Cn2cc(-c3ccc(Cl)s3)nn2)c1)c1ccc(F)cc1 2325843085 TZWGMECDVHZLGQ-HXUWFJFHSA-N 469.929 3.804 0 50 JHAA O=C(Oc1cccc(NC2=NS(=O)(=O)c3ccccc32)c1)[C@@H]1CC(=O)N(c2ccc(Cl)cc2)C1 660870 UHDXTKYAFNSCPZ-OAHLLOKOSA-N 495.944 3.860 0 50 JHAA COc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3ccccc3Cl)cc2)cc1OC 1135271 QXRJARYNOKFPQO-UHFFFAOYSA-N 482.967 3.959 0 50 JHAA CCn1cc(Br)c(C(=O)Nc2ccc(S(=O)(=O)Nc3ccccc3OC)cc2)n1 2797466 FFGDBCSWEJRKAP-UHFFFAOYSA-N 479.356 3.727 0 50 JHAA COC(=O)c1ccc(NC(=S)N[C@H](NC(=O)c2ccccc2OC)C(Cl)(Cl)Cl)cc1 3051670 UAMIVPZLJUEYEI-KRWDZBQOSA-N 490.796 3.895 0 50 JHAA Cc1c(C(=O)Nc2sc3c(c2C(=O)N[C@@H]2CCS(=O)(=O)C2)CCCC3)oc2ccccc12 3462218 WOPRXNJAAAHCNS-CQSZACIVSA-N 472.588 3.851 0 50 JHAA CCCC(=O)N[C@@H](NC(=S)Nc1sc2c(c1C(N)=O)CCCC2)C(Cl)(Cl)Cl 4177630 HXNKSXQHSTUWDK-AWEZNQCLSA-N 471.863 3.625 0 50 JHAA CCN1CCC[C@H](CN(C)C(=O)c2cc(NC(=O)COC)cc3nc(-c4cccnc4)n(CC)c23)C1 11784738 WAUFQMLIQYEKHK-LJQANCHMSA-N 492.624 3.507 0 50 JHAA O=C(NCCc1ccccn1)[C@H]1CC12CCN(C(=O)c1csc(-c3cccs3)n1)CC2 11786102 LMQLVHHLIJAZHJ-QGZVFWFLSA-N 452.605 3.868 0 50 JHAA COC(=O)c1cn([C@H]2C[C@@H](C(=O)Nc3cccc(SC)c3)N(Cc3ccc(SC)cc3)C2)nn1 11882171 FOLILZXBKMHVKZ-AVRDEDQJSA-N 497.646 3.963 0 50 JHAA CCn1c(C)nc2cc(NS(=O)(=O)c3ccccc3)cc(C(=O)N[C@@H]3CCOC(C)(C)C3)c21 12161417 GJXIRWUILOOVJA-QGZVFWFLSA-N 470.595 3.853 0 50 JHAA COc1cccc(CO[C@H]2CN(CCc3ccccc3)C(=O)CN(C(=O)CCc3ccccn3)C2)c1 14542711 KYQRLFRUDVDKKD-MHZLTWQESA-N 487.600 3.522 0 50 JHAA COCCN1C(=O)N(Cc2cccnc2)C(=O)C12CCN([C@H](C)CCc1c[nH]c3ccccc13)CC2 14733487 JRLCYKPTJPOVRE-OAQYLSRUSA-N 489.620 3.829 0 50 JHAA O=C(NCCn1ccnc1)c1cc(NC[C@@H]2CC=CCC2)cc(S(=O)(=O)Nc2ccccc2)c1 14753727 HBEMOLIYYPFAKX-HXUWFJFHSA-N 479.606 3.882 0 50 JHAA CCCCN(C)C(=O)[C@H]1CCCN(c2cccc3c2C(=O)N(C[C@@H]2COc4ccccc4O2)C3=O)C1 14978151 KGIJAWCXTDWBMK-VQTJNVASSA-N 491.588 3.598 0 50 JHAA COc1ccc(Cl)cc1N1C(=O)[C@@H]2C[C@H]1CN2C(=O)Cc1c(C)nn(-c2ccccc2)c1C 14982421 ZMNZDFRQEHFKQL-UGKGYDQZSA-N 464.953 3.710 0 50 JHAA COCc1ccc(C(=O)NCc2nnc3n2CCN(CC(c2ccccc2)c2ccccc2)CC3)o1 14997372 VVXGMIAYYLYLNX-UHFFFAOYSA-N 485.588 3.638 0 50 JHAA O=C1CCN(c2ccccc2C(=O)NCCN2Cc3ccccc3O[C@H](c3ccsc3)C2)C(=O)N1 15066607 RIPKJYRFWDPJCF-QHCPKHFHSA-N 490.585 3.560 0 50 JHAA CCOc1ccc(N(CC(=O)NCCc2ccc(OC)cc2)S(=O)(=O)c2ccc(C)cc2)cc1 15823167 BEZALDCFLIPBKS-UHFFFAOYSA-N 482.602 3.957 0 50 JHAA Cc1nn(-c2ccc(N3CCOCC3)nn2)c2c1[C@H](c1ccccc1OCc1ccccc1)CC(=O)N2 65364528 HQUGOQWLIHUEGB-QFIPXVFZSA-N 496.571 3.860 0 50 JHAA O=C(c1ccc(C(=O)N2CCC(N3CCCCC3)CC2)cc1)N1CCC(N2CCCCC2)CC1 95837022 HOUMUCTZMMLNTR-UHFFFAOYSA-N 466.670 3.868 0 50 JHAA in-vitro Cc1cccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@H]5C[C@H](C)CC[C@H]5C4=O)cc3)CC2=O)c1 226403149 RYIVNMWRLJRPKY-GGILJOMBSA-N 460.530 3.879 0 50 JHAA C[C@]1(c2ccc(F)cc2F)NC(=O)N(CC(=O)c2ccc(NC(=O)c3ccccc3)cc2)C1=O 915666596 LUENZBPJTAEQJE-RUZDIDTESA-N 463.440 3.867 0 50 JHAA Cc1ccc2cc1OCCCn1cc(nn1)-c1ccc(cc1)C(=O)N(C)CC1CCN(CC1)C2=O 1704322581 JFURPTSRTLFZHG-UHFFFAOYSA-N 473.577 3.660 0 50 JHAA CC(C)(C)c1ocnc1C(=O)N1CC2(CN(C(=O)c3ccc4c(n3)CCC4)Cc3ccccc3O2)C1 1875343749 SYNSMJRVDWXWTE-UHFFFAOYSA-N 486.572 3.785 0 50 JHAA CC(C)(C)OC(=O)N1CCn2c(nnc2C2CCN(C(=O)c3cccn3Cc3ccccc3)CC2)C1 1875345753 IEIMCMOLBCYGSE-UHFFFAOYSA-N 490.608 3.898 0 50 JHAA O=C(N[C@@H](CNC(=O)[C@H]1CCCc2n[nH]cc21)c1ccc2ccccc2c1)c1cncc(F)c1 1875361643 XPRIVCWMFMGQEX-URXFXBBRSA-N 457.509 3.804 0 50 JHAA CC(=O)c1cccc(N(CC(=O)Nc2ccccc2C(=O)N[C@H](C)c2ccccc2)S(C)(=O)=O)c1 2871319 VZHOWWDPZPWOPZ-GOSISDBHSA-N 493.585 3.785 0 50 JHAA COc1ccc(OCCSc2nnc(CNC(=O)c3ccccc3Br)n2C)cc1 2872216 BXCAVLXXCWVCLX-UHFFFAOYSA-N 477.384 3.687 0 50 JHAA COc1cc(C(=O)NC(=S)Nc2cccc(NC(=O)c3ccco3)c2)cc(OC)c1OC 2981955 PHZLYIDCGMTPDP-UHFFFAOYSA-N 455.492 3.685 0 50 JHAA COc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3cccc4ccccc34)CC2)cc1OC 8875103 KNXCGQGCVLSVBX-UHFFFAOYSA-N 454.548 3.896 0 50 JHAA CC1(C)C[C@@H](NC(=O)[C@@H]2CCCN(c3cccc4c3C(=O)N(Cc3cccc(F)c3)C4=O)C2)CCO1 11787231 PTFHTLVHWSACFT-CTNGQTDRSA-N 493.579 3.912 0 50 JHAA O=S(=O)(c1cccc2nsnc12)N1CCC(n2c(C3CCC3)nc3cccnc32)CC1 12037719 ZYIYUAIPVPYXGQ-UHFFFAOYSA-N 454.581 3.729 0 50 JHAA COCc1c(C(=O)N2CCN(C3CCCCC3)CC2)cnn1-c1ncc(C)c(-c2cccs2)n1 12132410 SMSBKHMZHDUCQB-UHFFFAOYSA-N 480.638 3.936 0 50 JHAA COCC(=O)Nc1cc(C(=O)N2CCCC[C@H]2c2nccn2C)c2c(c1)nc(C1CCC1)n2C 12151477 PQLQJRSBHCXCJR-FQEVSTJZSA-N 464.570 3.527 0 50 JHAA CCOC(=O)[C@@H]1CCCN(C(=O)c2c(COC)n(Cc3cccc4ccccc34)c(C)cc2=O)C1 12338033 STKAELATRIYDBP-JOCHJYFZSA-N 476.573 3.920 0 50 JHAA COCCN1C(=O)N(Cc2cccc(OC)c2)C(=O)C12CCN(C/C=C/c1ccccc1)CC2 14531605 ZVEPQNBOTABISG-YRNVUSSQSA-N 463.578 3.654 0 50 JHAA COC[C@H](C)NC(=O)[C@H]1CCCN(c2cccc3c2C(=O)N(C2CCCCCCC2)C3=O)C1 14972169 NVWPYWOPPCRDLO-OALUTQOASA-N 455.599 3.763 0 50 JHAA COc1ccc(/C=C/C(=O)NC[C@H]2Cc3cc(-c4cncnc4)cc(Cl)c3O2)cc1OC 14981283 AFKPTISLUYWVLJ-FHHGHWCOSA-N 451.910 3.947 0 50 JHAA COc1ccc(CCNC(=O)c2ccc(N(C)S(=O)(=O)c3ccc(OC)c(OC)c3)cc2)cc1 16188678 ZNZDUILDQRZXKR-UHFFFAOYSA-N 484.574 3.510 0 50 JHAA COC(=O)C1=CN(CCc2ccc(Cl)cc2)C=C(C(=O)OC)C1c1cc(OC)c(O)c(OC)c1 16293798 JLYXZUJRUYJGNI-UHFFFAOYSA-N 487.936 3.819 0 50 JHAA O=C(c1cncs1)N1CCC[C@@H](COc2ccc(CN3CCN(Cc4cccnc4)CC3)cc2)C1 19742346 MBBUSQCYGNYJOD-XMMPIXPASA-N 491.661 3.787 0 50 JHAA CN(C)S(=O)(=O)c1cc(C(=O)N2CCN(Cc3ccc(Cl)cc3)CC2)c(Cl)cc1Cl 20255552 QEXKLXVSFQEABU-UHFFFAOYSA-N 490.840 3.855 0 50 JHAA COc1cc(Cl)c(C)cc1NC(=O)CN1C(=O)N[C@H](c2ccc(Cl)cc2)C2=C1COC2=O 169759021 UNLSUTVIZQSJOW-HXUWFJFHSA-N 476.316 3.826 0 50 JHAA CCOC(=O)c1ccc(N2N=C(C)[C@]3(Cc4ccccc4N4CCN(c5ccccn5)C[C@H]43)C2=O)cc1 248322457 WJJVOBVNXCFQJH-SVEHJYQDSA-N 495.583 3.919 0 50 JHAA C[C@@H]1CCC=C2C[C@H]3OC(=O)[C@@H](CN4CCN(C/C=C/c5ccccc5)CC4)[C@H]3[C@H](O)[C@@]21C 252694680 OENXBRAOGMLWJQ-LQISPQGGSA-N 450.623 3.602 0 50 JHAA biogenic COc1cccc([C@@H]2C[C@@H](O)CN2C(=O)CCSCc2nc(O)c3c4c(sc3n2)CCC4)c1 1875309231 ZICALLKXAKIHJF-QAPCUYQASA-N 485.631 3.852 0 50 JHAA COC(=O)c1cc(NC(=O)N2CCc3ccc(Br)cc3[C@H]2CO)cc2[nH]ccc12 2325824040 MWWMGIHYBAOXRX-LJQANCHMSA-N 458.312 3.841 0 50 JHAA Cc1nn(C)cc1C[C@@H](NC(=O)c1cc(Cn2ccc3ccc(Br)cc32)oc1C)C(=O)O 2325876020 IMNRQWYNDDMRIM-HXUWFJFHSA-N 499.365 3.821 0 50 JHAA Cc1ccccc1NC(=O)Cn1nc(-c2ccc(C)c(S(=O)(=O)N(C)C)c2)c2ccccc2c1=O 891837 MDIXHIRAVZDWMW-UHFFFAOYSA-N 490.585 3.569 0 50 JHAA COC(=O)C1=C(C)NC(=O)N[C@H]1c1cc(Br)c(OCc2ccccc2)c(OC)c1 1160525 SSIFZNYEKVUOQD-SFHVURJKSA-N 461.312 3.838 0 50 JHAA CCOC(=O)c1c(NC(=O)CSc2nnc(Cn3nccc3C)o2)sc2c1CCCCC2 2809527 FQFPQKUKEYIJOY-UHFFFAOYSA-N 475.596 3.861 0 50 JHAA CCn1c(CNC(=O)c2ccco2)nnc1SCC(=O)Nc1cc(C)c(C)cc1Br 2859248 QXIVABZZQOGIIA-UHFFFAOYSA-N 492.399 3.931 0 50 JHAA COc1ccc(C(=O)N[C@@H](c2nnc(SCC(=O)Nc3cc(C)ccc3OC)n2C)C(C)C)cc1 2881649 PBWOCFXATCPMJT-JOCHJYFZSA-N 497.621 3.999 0 50 JHAA CC(=O)Oc1ccc2c(c1)Oc1cc(OC(C)=O)ccc1C21OC(=O)c2ccc(C(=O)O)cc21 4536051 QMOGCCYGOPYYNT-UHFFFAOYSA-N 460.394 3.803 0 50 JHAA in-vitro Cc1occc1C(=O)N(C)[C@@H](Cc1ccccc1F)C1CCN(C(=O)c2ccnn2C)CC1 12205746 KSSGBPILBBNRSM-QHCPKHFHSA-N 452.530 3.696 0 50 JHAA CCC(=O)Nc1cc(C(=O)N[C@H](C(=O)OC)[C@@H](C)CC)c2c(c1)nc(Cc1ccccc1)n2C 12247437 RBSANHUXQHTJBF-HJPURHCSSA-N 464.566 3.830 0 50 JHAA Cc1cc(C(=O)N2CCC([C@@]3(c4cccnc4)NC(=O)N(Cc4ccc(F)cc4)C3=O)CC2)c(C)o1 12247524 KSCVDTWNIKDLAP-MHZLTWQESA-N 490.535 3.930 0 50 JHAA CCCc1cc(C(=O)N2CCC3(CC2)C[C@H]3C(=O)N2CCN(C/C=C/c3ccccc3)CC2)no1 14954530 SDBNPGOQKPMGAB-VXFXUCHBSA-N 476.621 3.727 0 50 JHAA O=C(NC1CCCCC1)c1cn(C2CC2)cc(C(=O)N[C@H](c2ccco2)C(F)(F)F)c1=O 15002380 PDDDVWRRJADXIB-LJQANCHMSA-N 451.445 3.872 0 50 JHAA CCOC(=O)COc1cc(Cl)c([C@H]2NC(=O)NC(C)=C2C(=O)Nc2ccccc2)cc1OCC 16448461 NZIKQCWLGRLHDK-JOCHJYFZSA-N 487.940 3.947 0 50 JHAA COc1ccc([C@@H]2[C@@H]3C(=O)N(c4ccc(OC)cc4)C(=O)[C@]3(c3ccccc3)N3CCCN23)cc1 19171222 GVXIQEFHAAJYCE-INNMJMHTSA-N 469.541 3.766 0 50 JHAA COC(=O)c1c(OCc2ccc(F)cc2)cc(=O)n2c1CCN(Cc1cc(F)ccc1F)CC2 20449462 VDALXTBDHKMBKK-UHFFFAOYSA-N 472.463 3.690 0 50 JHAA Cc1c([C@@H]2C[C@@H](O)[C@H](COC(c3ccccc3)(c3ccccc3)c3ccccc3)O2)[nH]c(=O)[nH]c1=O 34690300 HMQITXZWPXVREB-DSITVLBTSA-N 484.552 3.571 0 50 JHAA CCOc1ccccc1[C@H]1NC(=O)N(CC(=O)Nc2cccc(C(F)(F)F)c2)C2=C1C(=O)OC2 169758100 XFDHKCIYYNLGKK-HXUWFJFHSA-N 475.423 3.620 0 50 JHAA CCOc1ccc(NC(=O)[C@H](Cc2ccccc2)N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@H]45)[C@H]3C2=O)cc1 239203434 SJQWNFZUAYQVHY-QVXDOARQSA-N 456.542 3.688 0 50 JHAA Cc1ccc(C)c(C(=O)COC(=O)c2ccccc2N2C(=O)[C@H]3[C@H]4C=C[C@H]([C@H]3C2=O)[C@@H]2C[C@@H]42)c1 239433937 YTYVWKQNBOUIQA-BMDLLDTRSA-N 455.510 3.901 0 50 JHAA CC(C)[C@H](NC(=O)[C@H]1CC[C@H](CNS(=O)(=O)c2ccc(Cl)cc2)CC1)C(=O)N1CCCCC1 245257277 YLNBMXCVZHFHGQ-IPJJNNNSSA-N 498.089 3.578 0 50 JHAA COCCCn1c(S)nc2cc(C(=O)N3CCc4[nH]c5ccc(C)cc5c4C3)ccc2c1=O 914510499 BPCWMQQOKFYJCG-UHFFFAOYSA-N 462.575 3.710 0 50 JHAA Cc1cc(NC(=O)c2cc(-c3cccnc3)nc3onc(C(C)C)c23)n([C@H]2CCS(=O)(=O)C2)n1 1875256337 BFSFJEWTBDSNNG-INIZCTEOSA-N 480.550 3.525 0 50 JHAA COc1ccc(/C=C2\N=C(c3ccc(I)cc3)OC2=O)c(OC)c1OC 649755 XCDPEDFQNOFQBA-UVTDQMKNSA-N 465.243 3.662 0 50 JHAA COc1ccc(N(CC(=O)NCCSC(C)(C)C)S(=O)(=O)c2ccccc2)cc1OC 2089091 GVIQCMFDWDVFOB-UHFFFAOYSA-N 466.625 3.547 0 50 JHAA COc1ccc(NC(=O)C[C@@H]2C(=O)N(CCc3ccccc3)C(=S)N2Cc2cccnc2)cc1 8666827 QLZQDKMKLRKCNQ-HSZRJFAPSA-N 474.586 3.659 0 50 JHAA CC[C@@]1(C2CCN(C(=O)CCCc3ccccc3)CC2)NC(=O)N(CCc2scnc2C)C1=O 11787423 JNXVLVDDQFMQDV-SANMLTNESA-N 482.650 3.956 0 50 JHAA COc1cccc(C[C@]2(C3CCN(C/C=C/c4ccccc4OC)CC3)NC(=O)N(C)C2=O)c1 12035469 OJZAUHXTYYRFKN-ACMAXOTASA-N 463.578 3.592 0 50 JHAA Cc1ccc(OCCN(C)C(=O)[C@@H]2CC23CCN(Cc2cc4ccccc4[nH]c2=O)CC3)cc1 12041719 DGTQQUWDBZHLPA-DEOSSOPVSA-N 459.590 3.976 0 50 JHAA CCCc1cc(C(=O)N2CCC3(CC2)C[C@H]3C(=O)NCC2(c3ccccc3)CCOCC2)no1 12055128 PIPAYUVXYMGRAF-QFIPXVFZSA-N 465.594 3.734 0 50 JHAA O=C(c1ccc2ccccc2n1)N(Cc1ccc(OCCN2C(=O)CCC2=O)cc1)C[C@H]1CCCO1 12098854 GVAGFYUAPLEJDU-HSZRJFAPSA-N 487.556 3.584 0 50 JHAA COCC(=O)Nc1cc(C(=O)N[C@@H](C)c2c(C)nn(C)c2C)c2c(c1)ncn2Cc1ccc(F)cc1 12151757 ZFLNDODGCSYMHE-HNNXBMFYSA-N 492.555 3.650 0 50 JHAA CCOC(=O)c1cnn(-c2ccc(C)cc2)c1CN1CCC(N2CCC[C@@H](C(=O)OCC)C2)CC1 12245358 QCOCNDIJMYZSOO-OAQYLSRUSA-N 482.625 3.597 0 50 JHAA CC(C)CN1C[C@@H](C(=O)NCc2ccc3c(c2)OCO3)C[C@@H](C(=O)Nc2ccc3c(c2)CCC3)C1 14744622 JEQGWHIJSYIIQV-XZOQPEGZSA-N 477.605 3.753 0 50 JHAA Cc1ccc2c(CN3CCN(CC(=O)Nc4ccc(Br)cc4F)CC3)cc(=O)oc2c1 20407845 MJPWADALKZQDHG-UHFFFAOYSA-N 488.357 3.759 0 50 JHAA COC(=O)c1c(S(=O)(=O)N2CCc3ccccc3C2)sc2c1CCN(Cc1ccc(O)cc1)C2 20452836 KKGOSSZWNXTCPI-UHFFFAOYSA-N 498.626 3.546 0 50 JHAA CN1C(=S)S[C@H](N2O[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@H]3[C@@H]2c2ccccc2)C1(C)C 245238451 PFLZKMORWYXNMB-NTLWEQJWSA-N 453.589 3.601 0 50 JHAA Cc1ccc(NC(=O)CN2C(=O)N[C@@]3(CCc4ccccc43)C2=O)c(-c2nc3ccccc3[nH]2)c1 920243197 GVGNGEOVNCBKOU-HHHXNRCGSA-N 465.513 3.870 0 50 JHAA CC[C@@H](NC(=O)Nc1ccc(S(=O)(=O)N(C)C2CCN(C)CC2)cc1)c1cccs1 1875253928 KWNGFNOVKAXXNN-LJQANCHMSA-N 450.630 3.736 0 50 JHAA Cn1cc2cc(C(=O)NC3CCC4(CC3)CN(C(=O)c3cc(F)c(F)c(F)c3)C4)ccc2n1 1875325795 DKDZHHHQFXSDIG-UHFFFAOYSA-N 456.468 3.805 0 50 JHAA CCOC(=O)c1c(C)n(C)c2ccc(OC[C@H](O)Cn3nc(C)c(Br)c3C)cc12 644360 XEQJRUTUGNXBIQ-OAHLLOKOSA-N 464.360 3.679 0 50 JHAA O=C(COc1ccc(Cl)cc1Br)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 676776 UXWQLQWGBSVDNX-UHFFFAOYSA-N 473.776 3.905 0 50 JHAA Cc1c(N2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@@H]3C2=O)c(=O)n(-c2ccccc2)n1C 1147252 LXGYWNYTWOUMCL-OVKIHRCZSA-N 461.521 3.881 0 50 JHAA O=C(CNS(=O)(=O)c1ccccc1)Nc1ccc(Br)cc1C(=O)c1ccccc1 1203054 IQEHVYSNIRQEPB-UHFFFAOYSA-N 473.348 3.597 0 50 JHAA COC(=O)[C@@H]1C[C@H](NC(=O)c2cc(C)nc3ccccc23)CN1C1CCN(Cc2ccccc2)CC1 11976798 DXCCVDHBZYTVPF-CUNXSJBXSA-N 486.616 3.554 0 50 JHAA Cc1ncc2c(c1CNC(=O)CSc1ccccc1)CCN(C(=O)[C@H]1COc3ccccc3O1)C2 12247855 IRVUPHNQMFDOBT-RUZDIDTESA-N 489.597 3.523 0 50 JHAA COc1ccc(CN2C(=O)N(C)C3(CCN(C[C@H](C)Cc4ccc5c(c4)OCO5)CC3)C2=O)cc1 14541315 VQZVCFQCPJGNEQ-LJQANCHMSA-N 479.577 3.531 0 50 JHAA COc1cccc(CN2CCc3c(c(C(=O)NCc4nccs4)nn3Cc3ccccc3)C2)c1 14751268 JMBCNMSZWZBQHP-UHFFFAOYSA-N 473.602 3.885 0 50 JHAA Cc1cccc(CC(=O)Nc2cnn(-c3cccc(C(=O)NCc4ccc5nonc5c4)c3)c2)c1 14881148 NZFRVTJSGLNEPH-UHFFFAOYSA-N 466.501 3.828 0 50 JHAA Cc1ccc(CNC(=O)c2cn(CCc3ccccn3)cc(C(=O)NC3CCCCC3)c2=O)cc1 15072983 FGIKZOGPCYILCB-UHFFFAOYSA-N 472.589 3.787 0 50 JHAA CN1CCCN(C(=O)c2nc3sccn3c2CN[C@@H]2CCCC[C@H]2c2ccccc2)CC1 19810403 NSJLXPMSKKDKRH-LEWJYISDSA-N 451.640 3.990 0 50 JHAA O=C(c1ccco1)N1CCN([C@@H]2c3cccc4cccc(c34)[C@H]2NS(=O)(=O)c2ccccc2)CC1 19939771 LOEFQNGYGZCMJT-CLJLJLNGSA-N 487.581 3.965 0 50 JHAA O=C(c1ccco1)c1coc2ccc(OCC(=O)N(c3ccccc3)[C@H]3CCS(=O)(=O)C3)cc12 170622189 TWZABUUICIVZMK-SFHVURJKSA-N 479.510 3.856 0 50 JHAA O=C(C[C@@H]1C(=O)N[C@@H]2CCCC[C@H]2N1C(=O)Nc1cccc(Cl)c1)Nc1ccc2c(c1)OCO2 230029270 FGEOCSYRRBCKGJ-GUDVDZBRSA-N 484.940 3.741 0 50 JHAA O=C(COC(=O)C1CCC(N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@@H]45)[C@H]3C2=O)CC1)c1ccc(Br)cc1 239164954 NFLDAJHSKHCKHK-JZFNKQNMSA-N 512.400 3.787 0 50 JHAA COc1ccc2[nH]c3c(c2c1)CCC[C@H]3NC(=O)CC[C@H]1N=C(O)N(Cc2ccccc2)C1=O 252493450 NCGGWHDZXJTKAI-FGZHOGPDSA-N 460.534 3.775 0 50 JHAA O=C(CSc1nc2cc(Br)ccc2o1)NCCOc1ccc2c(c1)OCO2 1307381164 CIHVHBSROFXAKD-UHFFFAOYSA-N 451.298 3.606 0 50 JHAA COC(=O)[C@H](CNC(=O)C(C)(C)c1ccc(Br)c(C)c1)Oc1ccc(F)cc1 1447150013 WJKIHOASMJOZCE-SFHVURJKSA-N 452.320 3.911 0 50 JHAA COc1cc(-c2nc(-c3ccc(OC)c(OC)c3C(=O)O)[nH]c2-c2oc(C)cc(=O)c2O)ccc1O 1857526739 VRARIRIMRUZMPR-UHFFFAOYSA-N 494.456 3.808 0 50 JHAA CCc1[nH]nc(C(=O)N2CCCC(=O)N3CCCC[C@H]3CCc3cccc(c3)OCC2)c1C 1857700097 MQQCARTYJRFVLL-NRFANRHFSA-N 452.599 3.909 0 50 JHAA CCC[C@@H](NC(=O)Nc1cccc(S(=O)(=O)N2CCN(C)CC2)c1)c1ccc(F)cc1F 1875327115 RIJWSVQMVIYLDJ-OAQYLSRUSA-N 466.554 3.564 0 50 JHAA Cc1ccc(S(=O)(=O)N(CC(=O)N2CCN(c3ccccc3)CC2)c2ccccc2F)cc1 645973 QYDMMUKYRKPWDI-UHFFFAOYSA-N 467.566 3.678 0 50 JHAA O=S(=O)(NC1CCCCC1)c1cccc(S(=O)(=O)c2ccc(Br)cc2)c1 1196758 JKQYMVAODVDLFK-UHFFFAOYSA-N 458.399 3.893 0 50 JHAA COc1cccc2cc(-c3csc(NC(=O)CCC(=O)NCc4ccco4)n3)c(=O)oc12 2832401 YHLNTVTWLVFNNF-UHFFFAOYSA-N 453.476 3.553 0 50 JHAA COc1ccc(N(CC(=O)NCCSC(C)(C)C)S(=O)(=O)c2ccc(C)cc2)cc1OC 2991648 DQLHALRQJLRKLR-UHFFFAOYSA-N 480.652 3.855 0 50 JHAA C[C@@]1(C2CCN(C(=O)C(c3ccccc3)c3ccccc3)CC2)NC(=O)N(Cc2ccncc2)C1=O 11840577 ROCAPWDQTPKDEG-LJAQVGFWSA-N 482.584 3.963 0 50 JHAA CO[C@H]1[C@H](NC(=O)C(C)C)c2ccccc2C12CCN(C(=O)COc1ccc(C)cc1)CC2 11973896 RFUFNOBLHZVTEA-RPBOFIJWSA-N 450.579 3.776 0 50 JHAA COc1ccc(-c2cc3c(c(OC)c2)OCCN(C(=O)c2cc(C)c(C)[nH]c2=O)C3)cc1OC 12190335 WDAGJYRPEXJUBD-UHFFFAOYSA-N 464.518 3.719 0 50 JHAA COc1cc(CO[C@H]2CN(Cc3cccn3-c3ccccn3)CC(=O)N(C(C)C)C2)cc(OC)c1 14540434 PQICSIFDHGNYRO-VWLOTQADSA-N 478.593 3.528 0 50 JHAA Cn1nc(C(=O)NCCc2ccccc2)c2c1CC[C@@H](N1CCOc3ccc(Cl)cc3C1)C2 14743302 NGKWHGVWEYNJKG-OAQYLSRUSA-N 464.997 3.798 0 50 JHAA CCN1C(=O)N(C2Cc3ccccc3C2)C(=O)C12CCN(Cc1cnn(-c3ccccc3OC)c1)CC2 14746945 VWYZFJMHAJKEGW-UHFFFAOYSA-N 499.615 3.667 0 50 JHAA O=C(c1scc2c1CCCC2)N1CCC2(CC1)C[C@H]2C(=O)N1CCN(c2ccccn2)CC1 14986070 LXRIZCWVVAGRJH-NRFANRHFSA-N 464.635 3.613 0 50 JHAA Cn1c(C2CCC2)nc2cc(C(=O)NC3Cc4ccccc4C3)cc(NC(=O)[C@@H]3CCCO3)c21 14991452 STYRFGBPKXJCAT-QHCPKHFHSA-N 458.562 3.856 0 50 JHAA O=C(CN1Cc2ccccc2O[C@@H](c2ccccc2)C1)N1CCC([C@H](O)c2ccccn2)CC1 39543386 ZPLROBSKUQYRMN-IAPPQJPRSA-N 457.574 3.990 0 50 JHAA COCCN(C)Cc1ccc2c(NC(=O)/C=C/c3cccc(F)c3)c(C(=O)OC)sc2n1 64166802 LFQOWGVTSJLZMJ-JXMROGBWSA-N 457.527 3.952 0 50 JHAA CCOc1cccc([C@H]2CC(c3cccc(NS(C)(=O)=O)c3)=NN2S(=O)(=O)c2ccccc2)c1 170612683 YLPSFHWXXAMCOM-XMMPIXPASA-N 499.614 3.997 0 50 JHAA CN(C)C1CCN(c2ccc(NC(=O)Nc3cccc(Cn4cccnc4=O)c3)cc2F)CC1 2325711297 JVLDYBVHFMOAKC-UHFFFAOYSA-N 464.545 3.605 0 50 JHAA O=C(CSc1nnc(Cc2ccccc2)o1)Nc1ccc(I)cc1 1142507 IVSUBZIYOUZYMC-UHFFFAOYSA-N 451.289 3.996 0 50 JHAA COc1ccc([C@H]2C=C(c3ccc(Cl)cc3)Nc3nc(NC(=O)CCC(=O)O)nn32)cc1 2253373 PXQOOBNYCYSALL-GOSISDBHSA-N 453.886 3.799 0 50 JHAA CCCOc1ccc(/C=c2/sc3n(c2=O)[C@@H](c2ccc(OC)cc2)C(C(=O)OCC)=C(C)N=3)cc1 3258853 XAXXNDDUTFLZKF-KZVLXBEFSA-N 492.597 3.596 0 50 JHAA COc1cc(OC)c(-c2nnc3n(CCc4ccccc4)c(=O)c4ccccc4n23)cc1OC 8688069 DXLTYOJYXYVCDC-UHFFFAOYSA-N 456.502 3.980 0 50 JHAA Cc1ccnc(S[C@@H]2C[C@@H](C(=O)NCCN(C)C)N(Cc3ccc4c(c3)Cc3ccccc3-4)C2)n1 11787201 PLKJTIDOSGAYFJ-BVAGGSTKSA-N 487.673 3.769 0 50 JHAA Cn1c([C@@H]2CCCO2)nc2cc(NC(=O)CC3CCCC3)cc(C(=O)NCCCn3ccnc3)c21 11789545 HBVUWVUVWCKXFG-QFIPXVFZSA-N 478.597 3.960 0 50 JHAA Cc1cnc(C)c(-c2ccc(F)c3c2O[C@H](CNC(=O)c2cccc(Cn4cccn4)c2)C3)n1 11974562 ZMHFEUPNIAUUPD-FQEVSTJZSA-N 457.509 3.878 0 50 JHAA COc1ccc(C(=O)NCCc2nnc(SC[C@H]3CCCO3)n2-c2ccccc2F)c(OC)c1 12247205 DTNXYWNZLBOUST-QGZVFWFLSA-N 486.569 3.667 0 50 JHAA O=C(c1csc2c1CCCC2)N1CCC2(CC1)C[C@H]2C(=O)N1CCN(c2ccccn2)CC1 12329744 HGZHDSKUAXUSKE-NRFANRHFSA-N 464.635 3.613 0 50 JHAA COc1ccc(NS(=O)(=O)c2ccc(OC)c(I)c2)cc1Cl 13896728 DXZZHZBNYZWJFN-UHFFFAOYSA-N 453.685 3.763 0 50 JHAA Cc1nc(CN2C[C@@H](OCc3ccncc3)CN(C(=O)c3scc4c3CCCC4)CC2=O)cs1 14531840 MIBVVXWCTFBMNT-OAQYLSRUSA-N 496.658 3.857 0 50 JHAA COCCN1C(=O)N(C2Cc3ccccc3C2)C(=O)C12CCN(Cc1cc3ccccc3o1)CC2 14534468 UEMDYMQUAVTJRM-UHFFFAOYSA-N 473.573 3.845 0 50 JHAA CCn1c(C(=O)OC)c(NC(=O)[C@H]2CCOC2)c2cc(NCc3cc(F)cc(F)c3)cnc21 14741116 WEGOMQOKWMGXLR-AWEZNQCLSA-N 458.465 3.708 0 50 JHAA Cc1cccc(NC(=O)c2cc(NC(=O)[C@H]3CCCC[C@@H]3C(=O)O)ccc2N2CCOCC2)c1 15919297 LXEWKVNWRYYKDL-SFTDATJTSA-N 465.550 3.913 0 50 JHAA CCOC(=O)[C@@H]1C(=O)C[C@](C)(O)[C@H](C(=O)OCC)[C@H]1c1cn(Cc2ccccc2)c2ccccc12 16319725 LTAHXIJYWLUUQV-GIBNYFNHSA-N 477.557 3.856 0 50 JHAA COc1ccccc1N1CCN(C(=O)c2ccc(N(Cc3ccccc3)S(C)(=O)=O)cc2)CC1 16677439 NKOBIXXGEXGNOU-UHFFFAOYSA-N 479.602 3.624 0 50 JHAA COc1ccc([C@]2(CC(=O)N3CCN(C4CCCCC4)CC3)CC(=O)N(CCC(C)C)C2=O)cc1 19745185 UREXXIYVSRCHNK-NDEPHWFRSA-N 483.653 3.605 0 50 JHAA Cc1ccc2nc3c(cc2c1)C[C@]1(C(=O)NC(=O)N(Cc2ccccc2)C1=O)[C@@H]1CCCCN31 208131873 CNNATDUEXDWOKJ-WXVAWEFUSA-N 454.530 3.723 0 50 JHAA Cc1c(C)c2cc(-c3ccc4c(O)nc(=O)n(Cc5ccccc5)c4n3)c(O)c(C)c2oc1=O 1857526425 GFIIEYVJRUKYQU-UHFFFAOYSA-N 455.470 3.950 0 50 JHAA CC(F)(F)c1ccc(Cn2cc([C@H]3CCCN(C(=O)C45CCC(C(=O)O)(CC4)CC5)C3)nn2)nc1 1875324641 GYYJACAGZGTKRM-HHDZUXODSA-N 487.551 3.964 0 50 JHAA CN1C(=O)Cc2cc(S(=O)(=O)N[C@H](CC(F)(F)F)c3ccc(Br)cc3)ccc21 1875326790 JXSNWMFPUMFSJG-OAHLLOKOSA-N 477.302 3.940 0 50 JHAA CN(CC(=O)Nc1cc(F)cc(F)c1)C(=O)c1cnn(Cc2ccccc2)c1Br 1875337223 UHDUBXHKAHYKOL-UHFFFAOYSA-N 463.282 3.683 0 50 JHAA CS(=O)(=O)Nc1cccc(F)c1CNC(=O)c1cc(-c2ccccc2)c(N2CCOCC2)s1 1875342992 BWHJXIQCRORCEH-UHFFFAOYSA-N 489.594 3.692 0 50 JHAA CC(C)N1C(=O)c2ccc(C(=O)N3CCN(c4ccc(C(F)(F)F)cc4)[C@@H](C)C3)cc2S1(=O)=O 1875343448 JFLCECVVPZELKA-HNNXBMFYSA-N 495.523 3.609 0 50 JHAA CC(C)C[C@H](NC(=O)C(C)(C)C)C(=O)NCC1(COc2ccc(Br)cc2)COC1 1875344152 GDTRXKHUITWDPR-SFHVURJKSA-N 469.420 3.538 0 50 JHAA CC[C@@H](C)[C@@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)Oc1ccc2c3c(c(=O)oc2c1)CCC3 627453 FHTZPDQLIGELRN-WAIKUNEKSA-N 469.559 3.889 0 50 JHAA biogenic COc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(OC)c2)c2ccccc2OC)cc1 1121856 QTGOUPJVIWYTPT-UHFFFAOYSA-N 456.520 3.546 0 50 JHAA CCCCOc1ccc(-c2nc3s/c(=C4\C(=O)N(CCC)c5ccccc54)c(=O)n3n2)cc1 1806364 FGFJYOXOMXRXCB-MRCUWXFGSA-N 460.559 3.671 0 50 JHAA Cc1ccccc1NC(=O)Cn1c(=O)n(Cc2ccc3c(c2)OCO3)c(=O)c2oc3ccccc3c21 8589129 YLDDJNSEZPRMKF-UHFFFAOYSA-N 483.480 3.634 0 50 JHAA Cc1cccc(N2CCN(S(=O)(=O)c3ccc4c(c3)CCCN4C(=O)C3CCC3)CC2)c1C 8601030 FWJFMYCDGVZLGJ-UHFFFAOYSA-N 467.635 3.894 0 50 JHAA COc1ccccc1C(=O)N1[C@H]2CCCC[C@H]2NC(=O)[C@H]1CC(=O)Nc1cc(Cl)ccc1C 8671054 DJDDTYQCCFQBQZ-HLAWJBBLSA-N 469.969 3.938 0 50 JHAA COc1ccc2c(c1)-c1nc(-n3ncc(C(=O)NCc4ccccn4)c3C3CC3)ncc1CC2 11785475 SFFSQRGVVHOZLD-UHFFFAOYSA-N 452.518 3.639 0 50 JHAA Cc1nn(C)cc1CNC(=O)c1cc(NC(=O)CC2CCCC2)cc2nc([C@@H]3CCCO3)n(C)c12 12098538 BTHAHHSLCLQFFF-QFIPXVFZSA-N 478.597 3.916 0 50 JHAA CC(C)Cn1c(CNC(=O)c2cccc(N3CCCC3=O)c2)nnc1SCc1ccncc1 12166177 CBSKSEZJSOFKAU-UHFFFAOYSA-N 464.595 3.678 0 50 JHAA CCCc1cc(CN(C)C(=O)C[C@]2(c3cccc(C(F)(F)F)c3)CC(=O)N(C3CC3)C2=O)n[nH]1 12246457 SNABAVVAPKRWES-HSZRJFAPSA-N 476.499 3.589 0 50 JHAA COc1ccc(N(CC(=O)Nc2ccc(OC)cc2OC)S(=O)(=O)c2ccccc2)cc1 13155048 FASLTXXSIFPYPC-UHFFFAOYSA-N 456.520 3.546 0 50 JHAA COCCN1C(=O)N(Cc2cccc(OC)c2)C(=O)C12CCN(Cc1cc(C)c(OC)cc1C)CC2 14532045 UXMYOPPUHZWQGS-UHFFFAOYSA-N 495.620 3.766 0 50 JHAA CCn1nc(C(=O)N2CCN(c3ccccc3)CC2)c2c1CCN(C(=O)c1ccc(C)cc1C)C2 14537927 CABBUQIFNIRYPZ-UHFFFAOYSA-N 471.605 3.681 0 50 JHAA COc1ccccc1-n1cc(CN2CC(=O)N(Cc3ccccc3)C[C@H](OCc3ccccn3)C2)cn1 14748246 JUTJIGVPQBVTQW-AREMUKBSSA-N 497.599 3.706 0 50 JHAA CCOC(=O)C1=C(c2ccccc2)NC(=O)N[C@H]1c1cc(OCC)c(O)cc1Br 16382461 ONWHQQZDWGKGJL-IBGZPJMESA-N 461.312 3.882 0 50 JHAA COc1ccc2ccccc2c1CN1CCc2nnc(CNC(=O)c3cccc(F)c3)n2CC1 19741101 HMEUOMHSOXXEMM-UHFFFAOYSA-N 459.525 3.567 0 50 JHAA COc1ccc(S(=O)(=O)N2CCN(Cc3ccc(OC)c(OCc4ccccc4)c3)CC2)cc1 19853160 GISVNWKWIUTCFK-UHFFFAOYSA-N 482.602 3.789 0 50 JHAA COC(=O)c1sc2nc(CN3CCN(C(C)=O)CC3)ccc2c1NC(=O)CC1CCCCC1 23130055 MPHDPASOSKKGGR-UHFFFAOYSA-N 472.611 3.656 0 50 JHAA CCOC(=O)c1cnc(Nc2nc3ccccc3o2)nc1CN1CCN(c2ccccc2)CC1 96299693 HFQJZJGEARJFHZ-UHFFFAOYSA-N 458.522 3.860 0 50 JHAA COc1cc(OC)cc(C2=NN(C(=O)CCCC(=O)O)[C@H](c3cc(OC)ccc3OC)C2)c1 170615631 XOSOGDPGEVOHCR-NRFANRHFSA-N 456.495 3.654 0 50 JHAA O=C(NC1CCN(Cc2nnn3c2CO[C@H](c2ccccc2F)C3)CC1)c1ccc2[nH]ccc2c1 263615948 GETMRIREVDJPER-VWLOTQADSA-N 474.540 3.564 0 50 JHAA CC(C)C[C@@](C)(O)C(=O)N[C@@H]1c2ccccc2C[C@H]1NC(=O)Cc1ccccc1Br 2325877535 SYGKKGVQBZMQEQ-KIFXHHALSA-N 473.411 3.687 0 50 JHAA CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)Nc2cc(OC)c(Cl)cc2OC)ccc1O 1120684 NPRMBHDWXCPRNX-FQEVSTJZSA-N 461.902 3.728 0 50 JHAA CCOc1ccccc1NC(=O)CN(Cc1ccccc1)S(=O)(=O)c1ccc(OC)c(OC)c1 1201703 HPZDWQTWORBAEL-UHFFFAOYSA-N 484.574 3.932 0 50 JHAA Cc1cccc(CN2CCC(c3nnc(SCCN4CCOCC4)n3Cc3ccccc3)CC2)n1 12217921 ZNXMICRVXSYPSD-UHFFFAOYSA-N 492.693 3.834 0 50 JHAA CC[C@H](C)n1cc(C(=O)NCCc2nc3ccc(OC)cc3[nH]2)c(=O)c(C(=O)N2CCCCCC2)c1 12217977 RFLQMQACAMDCHI-SFHVURJKSA-N 493.608 3.693 0 50 JHAA Cc1cc(C)c2c(=O)n(CC(=O)Nc3ccccc3C(F)(F)F)c(=O)n(-c3ccccc3)c2n1 12446364 WLFOPSIWJGAPEQ-UHFFFAOYSA-N 468.435 3.822 0 50 JHAA COC(=O)c1c(NC(C)=O)c2cc(NCc3ccc(NC(C)=O)cc3)cnc2n1C[C@@H]1CCCO1 14535664 ZUAQSAUCJBXNLY-FQEVSTJZSA-N 479.537 3.531 0 50 JHAA CC[C@@H](NC(=O)c1cn(CCOC)cc(C(=O)N(C)Cc2ccccc2)c1=O)c1cccs1 14993821 VJHCGMSXUOIQCR-OAQYLSRUSA-N 467.591 3.710 0 50 JHAA CC(C)C[C@H](C(=O)NC[C@@H]1CCCO1)N1C(=O)[C@@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O 15837799 QEEXORCNAYWYDC-SEPKEWRESA-N 472.585 3.589 0 50 JHAA Cc1ccccc1-c1ccc(CN2C[C@@H](n3cnnn3)C[C@H]2C(=O)NCCc2ccc(F)cc2)cc1 67856678 NSQSLADESDOWAB-BDYUSTAISA-N 484.579 3.962 0 50 JHAA O=C(COC(=O)c1n[nH]c(=O)c2ccccc12)Nc1nc(-c2cccc(Br)c2)cs1 148222457 DZYOVDPOXBBGMI-UHFFFAOYSA-N 485.319 3.605 0 50 JHAA C[C@H]1CN(C[C@H]2CCCN2C(=O)c2nc(-c3cccs3)n(-c3ccc(F)cc3)n2)C[C@@H](C)O1 227613705 CQSJGFJXTDQKOE-FUHIMQAGSA-N 469.586 3.849 0 50 JHAA O=C(CC[C@H]1N=C(O)N(Cc2ccccc2Cl)C1=O)Nc1nc(-c2ccccn2)cs1 253394665 GKWINKKODLCBFA-MRXNPFEDSA-N 455.927 3.902 0 50 JHAA COc1cc([C@@H](CC(=O)Nc2ccc3c(c2)OCO3)c2c(O)cc(C)oc2=O)cc(OC)c1OC 253471728 YEUKOLGWZMHNRO-MRXNPFEDSA-N 483.473 3.569 0 50 JHAA NS(=O)(=O)c1ccccc1NC(=O)COC(=O)CCc1c(-c2ccccc2)[nH]c2ccc(F)cc12 725915759 KPYPITWFDDXTGL-UHFFFAOYSA-N 495.532 3.736 0 50 JHAA COc1cc([C@H]2C3=C(O)N(C(C)=O)CC3=Nc3cccc4c3c2cn4C)ccc1OCC(=O)O 888090617 LCGHOMTZXVCYCF-JOCHJYFZSA-N 461.474 3.500 0 50 JHAA CCn1c(SCC(=O)c2ccc(OC)cc2)nnc1[C@H](C)NC(=O)c1ccc(OC)cc1 1065714 GJTBZDBKLYBYPI-HNNXBMFYSA-N 454.552 3.781 0 50 JHAA COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3ccc(Br)cc3)C2)cc1C 1077652 YZVOJBQBSGOLAA-OAHLLOKOSA-N 467.385 3.806 0 50 JHAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3c(C)[nH]c4ccccc34)c(=O)n2[C@@H]1c1ccc(OC)cc1 1187681 RJSNVNUJDLRPLD-IGSWSUAKSA-N 487.581 3.597 0 50 JHAA CC(C)/C=C/C(=O)N1CCC([C@]2(c3cccnc3)NC(=O)N(CCc3cccs3)C2=O)CC1 11913222 GKJAOCSKVKGTNW-LAUDKDLHSA-N 466.607 3.584 0 50 JHAA COc1ccccc1CNC(=O)[C@H]1C[C@@H](C(=O)Nc2ccc(F)cc2)CN(Cc2ccncc2)C1 14535295 RKLHKCQWRYVXFN-FCHUYYIVSA-N 476.552 3.623 0 50 JHAA CC(C)Cn1nc(C(=O)N2CCOCC2)c2c1CC[C@H](NCc1ccc(OC(F)(F)F)cc1)C2 14744040 ZBQMERRRULBTQE-SFHVURJKSA-N 480.531 3.557 0 50 JHAA CCCc1nc2c(sc3nc4c(cc32)COC(C)(C)C4)c(=O)n1CCCN1CCOCC1 20639146 XDSBMMUWTZEBBD-UHFFFAOYSA-N 456.612 3.532 0 50 JHAA Cc1cc(C)cc(N2C[C@H](C(=O)Oc3cccc(N4C(=O)[C@H]5[C@H]6C=C[C@H]([C@H]5C4=O)[C@@H]4C[C@@H]64)c3)CC2=O)c1 239174551 QFRZTGLMRZCAIU-DSJHIJKISA-N 496.563 3.819 0 50 JHAA CCn1cc(C(=O)N2CCCC3=C[C@H]4C[C@@H](CN5CCCC[C@H]45)[C@@H]32)c(=O)c2cc3c(cc21)OCO3 252515127 HJDYTPQRSBDNJD-OKPIPSCLSA-N 475.589 3.785 0 50 JHAA biogenic COc1cccc(OC)c1C(=O)N1CCCOc2cccc(c2)CC[C@H]2CCCCN2C(=O)C1 1857705164 VQSBQYNYGZSJCF-OAQYLSRUSA-N 466.578 3.942 0 50 JHAA COc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)NCc4c(C)nn(C)c4C)cc3n2)cc1OC 999537 IPEDAYGGGUHHFM-UHFFFAOYSA-N 488.470 3.713 0 50 JHAA CC(C)(C)NS(=O)(=O)c1ccc(NC(=O)c2ccccc2I)cc1 1138403 DXHAGLHJBYAVSX-UHFFFAOYSA-N 458.321 3.620 0 50 JHAA CNC(=O)c1ccc(Nc2nnc(-c3ccc(C)c(S(=O)(=O)N(C)C)c3)c3ccccc23)cc1 2296710 VWMVTVCWLFACLP-UHFFFAOYSA-N 475.574 3.959 0 50 JHAA CCCCN1C(=O)/C(=C/C=C2/Oc3ccccc3N2CCCCS(=O)(=O)O)N(CC)C1=S 5946193 ASKJNLOFEWHBRP-KCAJXKFRSA-N 479.624 3.528 0 50 JHAA Cc1oc(-c2cccc(NS(=O)(=O)C(C)C)c2)nc1CNC(=O)c1cccc(-n2cccn2)c1 11787852 YYQWPEHUQZKKNG-UHFFFAOYSA-N 479.562 3.916 0 50 JHAA Cn1c(CCNC(=O)[C@@H](Cc2ccc(O)cc2)c2ccccc2)nnc1SCc1ccccn1 11790530 KPWPISQTDBJCJT-QHCPKHFHSA-N 473.602 3.893 0 50 JHAA COc1ccc([C@@]2(CC(=O)N3CCC[C@@H](COc4ccccc4F)C3)CC(=O)N(C3CC3)C2=O)cc1 11881190 GYYFMXBIJOYIJU-WHLCRQNOSA-N 494.563 3.701 0 50 JHAA COC(=O)c1c(NC(=O)[C@@H]2CCCO2)c2cc(N[C@H](C)C(C)(C)O)cnc2n1CCc1ccccc1 14541295 WWHUWBXEYBOGBA-UTKZUKDTSA-N 494.592 3.754 0 50 JHAA COCCN1C(=O)C[C@@](CC(=O)N(C)CCC23CC4CC(CC(C4)C2)C3)(c2ccccc2OC)C1=O 14882064 ICBOVTRSGFWYQL-SZFNJJLGSA-N 496.648 3.793 0 50 JHAA COc1cccc(CN2C(=O)N[C@](C)(C3CCN(C(=O)c4sccc4Cl)CC3)C2=O)c1OC 14889053 VVGLSXBVOVCXAT-HSZRJFAPSA-N 491.997 3.782 0 50 JHAA CC(=O)Nc1cc(-c2ccc(=O)n(CC(=O)Nc3cccc(Br)c3)n2)ccc1C 16625594 NJQIWNAJHJNDCZ-UHFFFAOYSA-N 455.312 3.578 0 50 JHAA Cc1cc(NC(=O)CN2C(=O)N[C@@H](c3ccc(Cl)cc3)C3=C2COC3=O)ccc1Br 169757866 QSPIDOHIZMPBES-IBGZPJMESA-N 490.741 3.927 0 50 JHAA CCc1ncc(C(=O)N2CCC3(CC2)Cc2cccc(c2)Oc2cccc(c2)CCNC3=O)cn1 952863869 DKRUTONNVJJQJU-UHFFFAOYSA-N 470.573 3.969 0 50 JHAA CN(C)C[C@@H](C(=O)N1CCCC[C@@H](Cn2cc(-c3cccc(F)c3C(=O)O)nn2)C1)c1ccccc1 1875355570 MZQQCPMVJLEBQE-DENIHFKCSA-N 493.583 3.757 0 50 JHAA COc1cc(Br)cc2sc(NC(=O)[C@H](C)NC(=O)c3n[nH]c4ccccc34)nc12 2325854350 YVJVXHYXXHWCAG-VIFPVBQESA-N 474.340 3.701 0 50 JHAA O=C1CC[C@@H](N2Cc3cc(NC(=O)N4CCc5ccccc5[C@H]4c4ccccc4)ccc3C2=O)C(=O)N1 2325896576 AFOKTYSRNVMXSP-AOYPEHQESA-N 494.551 3.627 0 50 JHAA COc1cc(C(=O)Nc2ccc(S(=O)(=O)N(C)Cc3ccccc3)cc2)cc(OC)c1OC 675427 HZNLVSAFYSSKBB-UHFFFAOYSA-N 470.547 3.785 0 50 JHAA CCOC(=O)c1c(CS(=O)(=O)c2ccccc2)n(C)c2cc(Br)c(O)cc12 862728 NNMHPRLYFSJAGD-UHFFFAOYSA-N 452.326 3.797 0 50 JHAA CC(=O)c1ccc(NC(=O)Cn2cnc3c(sc4nc5c(cc43)COC(C)(C)C5)c2=O)cc1 1068022 PKXJZSOSSLHMMS-UHFFFAOYSA-N 462.531 3.699 0 50 JHAA COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2OC)Cc2ccccc2)cc1C 1116945 PTYPYFCECLIYHI-UHFFFAOYSA-N 454.548 3.842 0 50 JHAA O=C(O)c1cccc(NS(=O)(=O)c2cccc(S(=O)(=O)c3ccc(Br)cc3)c2)c1 1196904 LNGRAWLUBDIAHH-UHFFFAOYSA-N 496.360 3.781 0 50 JHAA COc1ccc(OC)c(NC(=O)CN(c2ccccc2F)S(=O)(=O)c2ccc(C)cc2)c1 1206655 KGUFJEFJFHCQCN-UHFFFAOYSA-N 458.511 3.985 0 50 JHAA Cc1ccc(N([C@@H](C)C(=O)NCCSCc2c(F)cccc2Cl)S(C)(=O)=O)cc1 2875885 FGYWVZOWUFOSCU-HNNXBMFYSA-N 459.008 3.992 0 50 JHAA CCOc1ccccc1N(CC(=O)NCc1cccnc1)S(=O)(=O)c1ccc(SC)cc1 6244943 MDCBFJBGNUGULH-UHFFFAOYSA-N 471.604 3.714 0 50 JHAA COC(=O)C1=C(C)N=c2s/c(=C/c3ccc(F)cc3)c(=O)n2[C@H]1c1ccc(C(C)C)cc1 9335109 GJMQAVSZQVAFNE-IMEWXKHHSA-N 450.535 3.671 0 50 JHAA COc1ccc(C(=O)COC(=O)[C@H](C)N2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@@H]3C2=O)cc1 9371464 VSOUUZWNSQCSGE-CWZLYDKRSA-N 495.531 3.702 0 50 JHAA O=C(/C=C/c1ccccc1)Nc1nnc(SCC(=O)N2CCN(c3ccccc3)CC2)s1 9477668 WJHQQVVEBRWPPW-VAWYXSNFSA-N 465.604 3.631 0 50 JHAA COc1cccc(C(=O)N2CCC([C@@]3(c4cccnc4)NC(=O)N(Cc4ccsc4)C3=O)CC2)c1 11786190 DPEPZPMLEQNARG-SANMLTNESA-N 490.585 3.651 0 50 JHAA CCn1nc(C)c(CN2CCC([C@@H](Cc3ccccc3)N(C)C(=O)c3ccn(C)n3)CC2)c1C 11815406 OKGCJKOEENIQLK-AREMUKBSSA-N 462.642 3.849 0 50 JHAA COCCCN1C(=O)C[C@](CC(=O)N2CC[C@H](c3ccccc3Cl)C2)(c2ccccc2OC)C1=O 11840164 PBNQRJOLMXTJQQ-UZTOHYMASA-N 499.007 3.788 0 50 JHAA COC(=O)c1cc(CNC(=O)c2ccc3c(c2)OCO3)cc(NC(=O)c2ccccc2F)c1 12049555 UYRQYHHACYBKBI-UHFFFAOYSA-N 450.422 3.523 0 50 JHAA CC[C@@]1(C2CCN(C(=O)CCC(=O)c3ccccc3)CC2)NC(=O)N(CCc2scnc2C)C1=O 12158646 SLRIOHWGZPVIRV-SANMLTNESA-N 496.633 3.596 0 50 JHAA CC1=NN(C(=O)c2ccn(COc3ccc(Cl)cc3Br)n2)[C@@](O)(C(F)F)C1 13960103 YVJPCOQBKIAXKV-INIZCTEOSA-N 463.666 3.511 0 50 JHAA CC(=O)N1CCN(Cc2ccc3c(c2)CN(C(=O)c2ccc(-c4ccco4)cc2)CCO3)CC1 14883096 XAKFMMQPUTUEAM-UHFFFAOYSA-N 459.546 3.646 0 50 JHAA CN(Cc1cnn(C)c1)[C@H]1CCc2c(sc3ncn(CCc4cccc(F)c4)c(=O)c23)C1 14974568 GFXAYPZCTHPRIQ-IBGZPJMESA-N 451.571 3.563 0 50 JHAA CN(C(=O)c1ccccn1)[C@@H](Cc1ccccc1)C1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1 14976901 QBWLFGPEUDQAFA-RPLLCQBOSA-N 485.584 3.844 0 50 JHAA COC(=O)c1cc(CNC(=O)Cc2n[nH]c(-c3ccccc3)n2)cc(NC(=O)/C=C/c2ccccc2)c1 15002772 WDSIZQCMKPTJEP-OUKQBFOZSA-N 495.539 3.769 0 50 JHAA CCOc1cc(CNCCCN2CCOCC2)c(Cl)cc1OCC(=O)Nc1ccccc1 16488055 BNWAPXIAXGDNNU-UHFFFAOYSA-N 461.990 3.568 0 50 JHAA COCCn1cc(C(=O)N[C@H](CCSC)c2nc3ccccc3[nH]2)c2ccccc2c1=O 223225648 BTJCGXGMSCEUPK-OAQYLSRUSA-N 450.564 3.748 0 50 JHAA O=C(Nc1cnn(-c2ccc(C(=O)N3CCCC[C@H]3CCn3ccnc3)cc2)c1)c1ccoc1 299784417 ZVMZNPVZDQETQK-QFIPXVFZSA-N 458.522 3.999 0 50 JHAA Cc1cccc(NC(=O)N2CCC[C@H](C(=O)N3CCC(C(=O)N4CCC(C)CC4)CC3)C2)c1 488853284 MGODVBHFPIFUAC-QFIPXVFZSA-N 454.615 3.736 0 50 JHAA C[C@H]1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)Nc4ccc(F)c(Cl)c4)cn1c23 888104059 YJSNBLRKHINYMV-ZDUSSCGKSA-N 488.922 3.891 0 50 JHAA Cc1onc(-c2ccccc2)c1C(=O)N1CCCNC(=O)CC[C@H](c2ccccc2)CCNC(=O)C1 1875240310 QKNJFDXADHPXCG-QFIPXVFZSA-N 488.588 3.682 0 50 JHAA O=C(NC[C@H]1CCCCN1)c1sccc1S(=O)(=O)N1CCc2ccccc2[C@@H]1c1ccccc1 1875304962 AOQIIJGPAXGKCN-QPPBQGQZSA-N 495.670 3.956 0 50 JHAA COc1ccc(-c2cc(C(F)(F)F)nc(SCC(=O)N(C)Cc3cnn(C)c3C)n2)cc1OC 920003 XAIMUISIPNTQMS-UHFFFAOYSA-N 495.527 3.972 0 50 JHAA COC(=O)Nc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3ccc(C)c(Cl)c3)C2)cc1 953313 RNMFAEDRJNKDKP-OAHLLOKOSA-N 465.959 3.866 0 50 JHAA Cc1ccc2nc(-c3ccncc3)cc(C(=O)N3CCN(S(=O)(=O)c4ccc(F)cc4)CC3)c2c1 6244831 FFTSMBJPKIUIIS-UHFFFAOYSA-N 490.560 3.891 0 50 JHAA COC(=O)C1=CN(C[C@@H]2CCCO2)C=C(C(=O)OC)C1c1ccc(OC)c(OCc2ccccc2)c1 8915883 ZNPLDRKOZILDPS-NRFANRHFSA-N 493.556 3.966 0 50 JHAA O=C(NC1CC1)c1cn(Cc2ccccc2)cc(C(=O)N2CCC(c3ccccc3)CC2)c1=O 12149096 ZTQLTTWSCVVKAO-UHFFFAOYSA-N 455.558 3.809 0 50 JHAA O=C(NCc1ccccn1)c1nn(CC2CC2)c2c1CN(C(=O)c1ccc(F)c(Cl)c1)CC2 14536941 YSXYQNXSAGETLQ-UHFFFAOYSA-N 467.932 3.609 0 50 JHAA CCn1nc(C(=O)N2CCN(c3ccccc3)CC2)c2c1CCN(C(=O)CCCc1cccs1)C2 14745012 LLZMECIONXMWKR-UHFFFAOYSA-N 491.661 3.835 0 50 JHAA COc1ccccc1CCNC(=O)[C@@H]1C[C@H](n2cnnn2)CN1Cc1ccc(-c2ccccc2)cc1 14987273 WHCQHTOLRSGARU-UIOOFZCWSA-N 482.588 3.523 0 50 JHAA O=C(CCOc1ccccc1)N1CCC2(CC1)C[C@H]2C(=O)N1CCN(C/C=C/c2ccccc2)CC1 14995108 WVONCIAURXZVCC-VBIRRTOMSA-N 487.644 3.942 0 50 JHAA COCc1c(C(=O)NCC2(c3ccccc3)CCOCC2)cnn1-c1nccc(-c2ccco2)n1 14996273 NRUXPHRRGSIWKH-UHFFFAOYSA-N 473.533 3.547 0 50 JHAA CN1CCN(C(=O)c2ccc3c(c2)N(Cc2ccccc2F)C(=O)c2ccccc2[S@@]3=O)CC1 15944181 NQLIDMKVADFNRK-UUWRZZSWSA-N 477.561 3.540 0 50 JHAA O=C(Nc1cnn(CC(=O)N2CCC[C@H]2c2nc3ccccc3s2)c1)c1ccc2c(c1)OCO2 19787924 ZINNDFSVGRKYQJ-SFHVURJKSA-N 475.530 3.838 0 50 JHAA COC(=O)CN1C(=O)[C@@H](Cc2n[nH]c3ccccc23)C(=O)N(c2ccccc2)c2ccccc21 44126645 XLKUADZWSAXRIZ-LJQANCHMSA-N 454.486 3.606 0 50 JHAA COc1ccc([C@@H](CC(=O)Nc2ccc3nc[nH]c3c2)c2c(O)cc(C)oc2=O)c(OC)c1OC 409415444 ILRVYCDQSHUVBR-MRXNPFEDSA-N 479.489 3.717 0 50 JHAA biogenic COc1cccc(OCC(=O)N2CCCOc3cccc(c3)CC[C@@H]3CCCCN3C(=O)C2)c1 1857702354 JYZJCCKBMFSWKR-QFIPXVFZSA-N 466.578 3.699 0 50 JHAA Cc1cccc2c1OC[C@@H](NC(=O)NCC[C@@H]1CN(c3ncnc4n[nH]cc34)c3ccccc31)C2 1875287895 FLAHOHWBQTUFBO-MOPGFXCFSA-N 469.549 3.590 0 50 JHAA Cc1cccc(N2C(=O)NC(=O)[C@](CCc3ccccn3)(Cc3ccc4c(c3)OCO4)C2=O)c1 1127768 CBGCDGLCGFXJEC-SANMLTNESA-N 457.486 3.563 0 50 JHAA CCOc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(OC)c(OC)c2)c2ccccc2)cc1 1143559 WJBFADPBDDMMJG-UHFFFAOYSA-N 470.547 3.937 0 50 JHAA CCc1ccccc1N(CC(=O)Nc1ccc(I)cc1C)S(C)(=O)=O 1146757 WCADFEHFNFLINA-UHFFFAOYSA-N 472.348 3.567 0 50 JHAA Cn1c(CN2C[C@H](c3ccccc3)CC2=O)nnc1SCC(=O)Nc1ccccc1Cl 2871163 QDDLXRDNVMPXGH-MRXNPFEDSA-N 455.971 3.715 0 50 JHAA CC[C@@]1(C2CCN(C(=O)c3ccc4ncccc4c3)CC2)NC(=O)N(CCc2scnc2C)C1=O 11790462 OURYQZOEXXKIBB-SANMLTNESA-N 491.617 3.795 0 50 JHAA CCc1ccc(CN2CCC([C@@]3(Cc4cccc(OC)c4)NC(=O)N(CCOC)C3=O)CC2)cc1 11909651 WNKKNFPXJILISO-MUUNZHRXSA-N 479.621 3.649 0 50 JHAA COc1ccc(S(=O)(=O)N2CCC(c3nc(C)ncc3Cc3ccccc3)CC2)cc1OC 12191686 TZELSWXMEDLNMP-UHFFFAOYSA-N 467.591 3.961 0 50 JHAA COc1ccc(CN(C)CC2CCN(CCc3ccc(F)cc3)CC2)cc1Cn1cncn1 12587990 CGMHTECTYPYFBD-UHFFFAOYSA-N 451.590 3.861 0 50 JHAA O=C(NCCc1nnc(SC[C@@H]2CCCO2)n1-c1ccccc1F)c1ccccc1-n1cccn1 14887345 HJYYOQQQHMYDIP-SFHVURJKSA-N 492.580 3.836 0 50 JHAA COc1cc(CN2CCC(n3nccc3NC(=O)c3ccccc3OC)CC2)cc(OC)c1 15078374 QSXWVSCHMWLYPS-UHFFFAOYSA-N 450.539 3.998 0 50 JHAA COc1ccc(OC)c(-c2nc(CN3CCN(C(=O)c4ccccc4OC)CC3)c(C)o2)c1 20600079 DEUROQGPLXCLJC-UHFFFAOYSA-N 451.523 3.634 0 50 JHAA COc1ccc(C)cc1NS(=O)(=O)c1cc2c(cc1Br)C[C@H](C)N2C(C)=O 40450715 CPULQIQRJAODQT-LBPRGKRZSA-N 453.358 3.864 0 50 JHAA O=C1C[C@H](N(Cc2ccc3c(c2)OCO3)C(=O)Nc2ccc(F)cc2)C(=O)N1c1ccccc1 100167011 ARAYFUOASKVHFZ-FQEVSTJZSA-N 461.449 3.921 0 50 JHAA O=C(CN1C(=O)N[C@@H](c2ccccc2Cl)C2=C1COC2=O)Nc1cc(F)ccc1Cl 169758070 ZDHKEXCPAPUDHZ-SFHVURJKSA-N 450.253 3.648 0 50 JHAA CC(C)(C)OC(=O)N1CCN(S(=O)(=O)c2ccc(Br)c3ccccc23)CC1 230553732 VIGGVQZZAVYVID-UHFFFAOYSA-N 455.374 3.844 0 50 JHAA O=C(c1cccc(N2C(=O)[C@@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c1)c1cccc(N2C(=O)[C@@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c1 239426033 VQCIIUNGPDNLBR-WGPINCKBSA-N 504.542 3.541 0 50 JHAA O=C1[C@@H]2[C@@H]3CCCN3[C@@]3(C(=O)N(Cc4ccccc4)c4ccccc43)[C@H]2C(=O)N1c1ccccc1 247803818 HJRPWMQCDYZUOL-GYKHTSFTSA-N 463.537 3.713 0 50 JHAA CCc1cccc2c(C3CCN(C(=O)[C@H](CCC(N)=O)NC(=O)OCc4ccccc4)CC3)c[nH]c12 751357373 IHQZHIHEKUSFGN-DEOSSOPVSA-N 490.604 3.997 0 50 JHAA CCc1cc(C(=O)N2CCc3c(cccc3S(=O)(=O)N(C)C)C2)c2c(CC(C)(C)C)noc2n1 1875343942 ZCHZUTDVVGWBEB-UHFFFAOYSA-N 484.622 3.823 0 50 JHAA O=C(Nc1ccc(F)cc1)N[C@H]1CCN(C/C=C/CN2CC[C@H](NC(=O)Nc3ccc(F)cc3)C2)C1 2325703419 CZVFLCJIFXRJKI-DRYSHGSZSA-N 498.578 3.613 0 50 JHAA CCOC(=O)N1CCC(n2c(SCC(=O)Nc3ccccc3OC)nc3ccccc3c2=O)CC1 4197367 WTROAVBPRMRWBJ-UHFFFAOYSA-N 496.589 3.929 0 50 JHAA CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(Cl)cc3)c(=O)n2[C@@H]1c1ccc(C)cc1 8425291 IBIJHXRIGMYJFM-UBXANZILSA-N 452.963 3.760 0 50 JHAA COc1cccc([C@@H]2C(=O)N(C3CCCCC3)CC(=O)N2CCc2ccc(OC)c(OC)c2)c1 8583248 XBYBKJTZGHKVBU-AREMUKBSSA-N 466.578 4.000 0 50 JHAA Cc1nc(-c2ccc(C)c(S(=O)(=O)N3CCC(C(=O)NCc4ccc(Cl)cc4)CC3)c2)no1 8607522 NTQJWYIRQGNFGY-UHFFFAOYSA-N 488.997 3.724 0 50 JHAA CCC[C@]1(C2CCN(C(=O)CCCc3cccs3)CC2)NC(=O)N(C[C@@H]2CCCO2)C1=O 12041033 TZWCELZKSQEBAE-YADARESESA-N 461.628 3.579 0 50 JHAA COCc1ccc(C(=O)N[C@H](CC(C)C)c2nnc3n2CCN(CC2CCCCC2)CC3)o1 12150622 FZCHSMGGGUDCMT-OAQYLSRUSA-N 457.619 3.973 0 50 JHAA CCOc1ccc2nc(N3CCC(C(=O)N4CCC([C@H](O)c5cccnc5)CC4)CC3)nc(C)c2c1 12152510 IMIQSDQXUDIDJB-SANMLTNESA-N 489.620 3.921 0 50 JHAA CCN(C(=O)Cn1c(=O)c2c(C)cc(C)nc2n(-c2ccccc2OC)c1=O)c1cccc(C)c1 12411828 AXKUBPWOIGPJNV-UHFFFAOYSA-N 472.545 3.534 0 50 JHAA CCN1C(=O)N(C2Cc3ccccc3C2)C(=O)C12CCN(Cc1cnn(-c3ccccc3)c1)CC2 14746951 FGVMKHVYTRKVTF-UHFFFAOYSA-N 469.589 3.658 0 50 JHAA COC(=O)c1c(S(=O)(=O)NCc2cccc(Cl)c2)sc2c1CCN(C(=O)CC(C)C)C2 15001073 JYHXWKGBKKJSHV-UHFFFAOYSA-N 485.027 3.597 0 50 JHAA COc1ccc(CNC(=O)C2(c3ccccc3)CCN(S(=O)(=O)c3ccccc3)CC2)cc1 16392785 LUXPZEMJXHMMLI-UHFFFAOYSA-N 464.587 3.734 0 50 JHAA CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(Br)cc3)c(=O)n2[C@H]1c1cccs1 17296830 SCYGLDFCQHSRMJ-FYXHJSOBSA-N 489.416 3.622 0 50 JHAA Cc1ccc([C@H]2Cn3cnc(C(=O)N4CCC(C(=O)NCc5cccc(F)c5)CC4)c3CO2)cc1 169758944 SBYNXTIQSZXJEM-XMMPIXPASA-N 476.552 3.771 0 50 JHAA Cc1nnnn1/C(=C/c1cccc(F)c1)C(=O)OCC(=O)Nc1ccccc1-c1ccccc1 818194203 BEPPEHVBMDWGKU-HZHRSRAPSA-N 457.465 3.968 0 50 JHAA CN(C)C[C@H](C(=O)N1CCCC[C@@H](Cn2cc(-c3cccc(F)c3C(=O)O)nn2)C1)c1ccccc1 1875355571 MZQQCPMVJLEBQE-KNQAVFIVSA-N 493.583 3.757 0 50 JHAA CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccs3)c(=O)n2[C@H]1c1ccc(OC(C)C)cc1 680755 XNSYATFNZZNOOS-FNGUVFISSA-N 468.600 3.647 0 50 JHAA Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2C(N)=O)c2cccc(Cl)c2C)cc1 1112652 KLVMVETYOZSQLE-UHFFFAOYSA-N 471.966 3.890 0 50 JHAA O=C(NCc1ccc2c(c1)OCO2)[C@@H]1CC(=O)N(c2ccc(OCc3ccc(F)cc3)cc2)C1 1118022 IFYVFUVNPFYHGN-LJQANCHMSA-N 462.477 3.803 0 50 JHAA COc1cccc(N(CC(=O)Nc2ccccc2C(=O)N[C@H](C)c2ccccc2)S(C)(=O)=O)c1 1148597 FRZGAAGIGGRAPD-GOSISDBHSA-N 481.574 3.591 0 50 JHAA COc1ccc([C@@H]2C[C@H](C(F)(F)F)n3nc(C(=O)N(C)Cc4cn(C)nc4C)cc3N2)cc1OC 3634432 YGIVKXGYKXGWQS-OXJNMPFZSA-N 492.502 3.875 0 50 JHAA CC1(C)C[C@H](NC(=O)[C@@H]2CCCN(c3cccc4c3C(=O)N(Cc3cccc(F)c3)C4=O)C2)CCO1 11787233 PTFHTLVHWSACFT-TZIWHRDSSA-N 493.579 3.912 0 50 JHAA COCCN1C(=O)C[C@@](CC(=O)N2CCC[C@H]2c2nc3ccccc3s2)(c2ccccc2F)C1=O 12040002 YLVVRDLLNLXDKM-FNZWTVRRSA-N 495.576 3.832 0 50 JHAA CS(=O)(=O)N1CCC(Oc2ccc(C(=O)NCCCc3ccccc3)cc2Cl)CC1 12055263 XIGBUQSNCYFFBO-UHFFFAOYSA-N 450.988 3.505 0 50 JHAA CCOC(=O)N1CCC(N[C@H]2CCc3c(sc4ncn(CCc5cccc(F)c5)c(=O)c34)C2)CC1 12157386 TWLDEKXVSUYALX-FQEVSTJZSA-N 498.624 3.908 0 50 JHAA CCCC[C@@H]1CN(CCNC(=O)Cc2cc(OC)c(OC)c(OC)c2)Cc2ccccc2O1 12282586 WJLQAPHLOCYYOP-OAQYLSRUSA-N 456.583 3.825 0 50 JHAA COc1ccc2c(c1)-c1nc(-n3ncc(C(=O)N[C@H]4CCN(Cc5ccccc5)C4)c3C)ncc1CC2 14961098 IDNBSTLWNUGPSN-QHCPKHFHSA-N 494.599 3.749 0 50 JHAA CCCc1cc(C(=O)NC[C@@H]2Cc3cc(-c4ccnc(SC)n4)cc(Cl)c3O2)n(C)n1 14994030 ZKFWNQMRHICIPQ-INIZCTEOSA-N 457.987 3.938 0 50 JHAA O=C(NCc1nnc(SCCN2CCCC2)n1-c1cccc(C(F)(F)F)c1)C1CCC1 14997823 JSFXNTFZSGWMAB-UHFFFAOYSA-N 453.534 3.890 0 50 JHAA CCOC(=O)CN(C)[C@H]1CCc2c(sc3ncn(CCc4cccc(Cl)c4)c(=O)c23)C1 15070905 FLNAYBUWHZJPAG-KRWDZBQOSA-N 459.999 3.706 0 50 JHAA COc1cccc(Cn2cnc3sc4c(c3c2=O)CC[C@@H](NCC2(O)CCCCC2)C4)c1 15071822 JFBAWDKFPNIZOH-GOSISDBHSA-N 453.608 3.657 0 50 JHAA COc1cc(OC)c(Cl)c(N2Cc3cnc([S@](C)=O)nc3N(C3CCCC3)C2=O)c1 44127056 WYQNLZJELPXLNL-SSEXGKCCSA-N 450.948 3.774 0 50 JHAA COc1ccc([C@@H]2Cn3cnc(C(=O)N4CCC(C(=O)NCc5cccc(C)c5)CC4)c3CO2)cc1 169758901 OYFFBHAPCFVZIB-VWLOTQADSA-N 488.588 3.640 0 50 JHAA CCOc1ccc(N2C[C@H](C(=O)Oc3cccc(N4C(=O)[C@H]5CC=C(C)C[C@H]5C4=O)c3)CC2=O)cc1 239275050 BCXFVSZMSFHTDE-PUZWTLIVSA-N 488.540 3.890 0 50 JHAA Cc1ccc(C(=O)COC(=O)c2ccccc2N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@@H]45)[C@H]3C2=O)cc1C 239402969 RJEANBDHEYEOHB-IKHFXIEDSA-N 455.510 3.901 0 50 JHAA COc1ccc(C[C@]2(CCC(=O)N3CCN(c4ccccc4)C[C@H]3C)CCC(=O)N2)c(F)c1 244712709 KVBUZENYGXGQAZ-NIYFSFCBSA-N 453.558 3.543 0 50 JHAA CC1=C[C@@H]2[C@@H]3C(=O)N(C[C@@H]4CCCO4)C(=O)[C@H]3[C@H](C(=O)c3ccccc3Cl)N2c2ccccc21 245257273 YJYDSMJKSIHBNT-AEXWLAFLSA-N 476.960 3.977 0 50 JHAA COc1ccc2c(c1)-c1nc(-n3ncc(C(=O)NCC(C)(C)CN(C)C)c3C3CC3)ncc1CC2 299793626 IAUABSNMWMMZQB-UHFFFAOYSA-N 474.609 3.632 0 50 JHAA Cn1cc(-c2noc(-c3cc(-c4ccccc4)nc4c3cnn4Cc3cccc(F)c3)n2)c(O)nc1=O 904836651 GLVIMTQAIYWQJM-UHFFFAOYSA-N 495.474 3.802 0 50 JHAA C[C@@]1(c2ccc3ccccc3c2)NC(=O)N(CC(=O)NCc2nn(-c3ccccc3)c3c2CCC3)C1=O 917771193 QMOFIZSIUQKXAS-LJAQVGFWSA-N 493.567 3.598 0 50 JHAA Cc1cc(C)n(CC(=O)N2CCCC(=O)N3CCCC[C@@H]3CCc3cccc(c3)OCC2)n1 1857688808 UNEUVBGRYOTNOO-HSZRJFAPSA-N 452.599 3.515 0 50 JHAA O=C(Cc1ccccc1)NC1CCN(C(=O)c2ccccc2C(=O)c2ccc3c(c2)OCCO3)CC1 1875253322 UMZDVTNHPVCDSE-UHFFFAOYSA-N 484.552 3.652 0 50 JHAA O=C(N[C@@H](Cc1ccc(OC(F)(F)F)cc1)C(=O)O)c1cccc(OCc2cccnc2)c1 1875314937 BDDVZGKIEPUAGZ-FQEVSTJZSA-N 460.408 3.985 0 50 JHAA