smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(=O)Nc1ccc(-n2c(C)cc(C=C3C(=O)[N-]C(=O)N(c4ccc(C)cc4)C3=O)c2C)cc1 ZINC000001214602 194072442 /nfs/dbraw/zinc/07/24/42/194072442.db2.gz PPDKHWKISVBGJR-OEAKJJBVSA-N -1 0 456.502 4.868 50 10 JJCARM COc1cc(/C=C2\SC(=S)N(CCCC(=O)[O-])C2=O)ccc1OCc1ccc(Cl)cc1 ZINC000001476415 194125511 /nfs/dbraw/zinc/12/55/11/194125511.db2.gz RSOUTWHIVWJWGV-UNOMPAQXSA-N -1 0 477.991 4.994 50 10 JJCARM CCOC(=O)COc1c(Cl)cc(C=C2C(=O)[N-]C(=O)N(c3ccc(F)cc3)C2=O)cc1Cl ZINC000002909474 194168698 /nfs/dbraw/zinc/16/86/98/194168698.db2.gz VHFMZSNUXXPYBE-VGOFMYFVSA-N -1 0 481.263 4.581 50 10 JJCARM Cc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(C)cc3)C2=O)c(C)n1-c1cccc(C(=O)[O-])c1 ZINC000002987743 194195796 /nfs/dbraw/zinc/19/57/96/194195796.db2.gz RYKMEYNZAPTMQY-XKZIYDEJSA-N -1 0 489.553 4.776 50 10 JJCARM COc1ccc(N2C(=O)C(=Cc3cc(C)n(-c4ccc([N+](=O)[O-])cc4C)c3C)C(=O)[N-]C2=S)cc1 ZINC000003004072 194200162 /nfs/dbraw/zinc/20/01/62/194200162.db2.gz QMHDBTPOZKMFOG-FYJGNVAPSA-N -1 0 490.541 4.991 50 10 JJCARM CCOc1cc(/C=C2\SC(=S)N(c3cccc(C(=O)[O-])c3)C2=O)cc(Br)c1O ZINC000003305314 194274571 /nfs/dbraw/zinc/27/45/71/194274571.db2.gz DZSHLCOFOPWNCJ-NVNXTCNLSA-N -1 0 480.361 4.657 50 10 JJCARM O=C([O-])CNc1cc(N2CCC(c3ccccc3)CC2)c2noc3c2c1C(=O)c1ccccc1-3 ZINC000003742061 194359830 /nfs/dbraw/zinc/35/98/30/194359830.db2.gz GLIJYPJRCSQJDZ-UHFFFAOYSA-N -1 0 453.498 4.920 50 10 JJCARM CC(=O)N(c1nc(/C=C2\SC(=S)N(CCCC(=O)[O-])C2=O)cs1)c1cccc(C)c1C ZINC000012863034 195160020 /nfs/dbraw/zinc/16/00/20/195160020.db2.gz GUKNROSAJZLPOY-YVLHZVERSA-N -1 0 475.617 4.511 50 10 JJCARM CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(CCC(=O)[O-])C2=O)cc1F ZINC000002508728 520823698 /nfs/dbraw/zinc/82/36/98/520823698.db2.gz ZFCSINVKAJGYJK-MOSHPQCFSA-N -1 0 497.573 4.753 50 10 JJCARM CCOc1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccc(-c4ccc([N+](=O)[O-])cc4OC)o3)C2=O)cc1 ZINC000001203708 521037162 /nfs/dbraw/zinc/03/71/62/521037162.db2.gz NKTNWQRLMUZRIP-CPNJWEJPSA-N -1 0 477.429 4.769 50 10 JJCARM CCOC(=O)c1c(NC(=O)C[C@@H](C(=O)[O-])c2ccc(OC(C)C)cc2)sc2c1CCCC2 ZINC000016193485 521408235 /nfs/dbraw/zinc/40/82/35/521408235.db2.gz JBFJTJPVCTUIRM-GOSISDBHSA-N -1 0 459.564 4.788 50 10 JJCARM COC(=O)c1cc(-c2ccc(/C=C3/C(=O)[N-]N(c4ccc(Cl)cc4)C3=O)o2)ccc1Cl ZINC000027501210 521794083 /nfs/dbraw/zinc/79/40/83/521794083.db2.gz VLLJADUTEVNBEK-BOPFTXTBSA-N -1 0 457.269 4.501 50 10 JJCARM COc1cc(-c2c3oc4c(ccc(O)c4[O-])c3nc3c2c(=O)[nH]n3C2CCCCC2)cc(OC)c1O ZINC000085876029 521895794 /nfs/dbraw/zinc/89/57/94/521895794.db2.gz SGMWSUODBKOMHN-UHFFFAOYSA-N -1 0 491.500 4.930 50 10 biogenic JJCARM COc1cc(/C=C2/C(=O)N(c3cccc(C)c3)N=C2C)ccc1OCC(=O)Nc1ccc(C(=O)[O-])cc1 ZINC000013914548 521945639 /nfs/dbraw/zinc/94/56/39/521945639.db2.gz CGXWVEYEXRMGON-OEAKJJBVSA-N -1 0 499.523 4.525 50 10 JJCARM COc1cc(/C=C2/C(=O)N(c3ccc(C(=O)[O-])cc3)N=C2C)cc(Br)c1OC(C)C ZINC000033333816 521946276 /nfs/dbraw/zinc/94/62/76/521946276.db2.gz HAWSHHQVEYIKEZ-RQZCQDPDSA-N -1 0 473.323 4.749 50 10 JJCARM COc1cc(/C=C2/C(=O)[N-]N(c3ccccc3)C2=O)cc(Br)c1OCc1ccccc1C ZINC000033332236 521949962 /nfs/dbraw/zinc/94/99/62/521949962.db2.gz WQQSEGUFQCEWGY-NDENLUEZSA-N -1 0 493.357 4.807 50 10 JJCARM COc1cc(/C=C2\C(=O)[N-]N(c3ccccc3)C2=O)ccc1OCCOc1ccc(C(C)(C)C)cc1 ZINC000009299714 521961685 /nfs/dbraw/zinc/96/16/85/521961685.db2.gz BZMUOPFETULKNO-HKOYGPOVSA-N -1 0 486.568 4.912 50 10 JJCARM COc1cc(/C=C2\C(=O)[N-]N(c3ccc(F)cc3)C2=O)ccc1OCc1ccc(Cl)cc1 ZINC000033424108 521962601 /nfs/dbraw/zinc/96/26/01/521962601.db2.gz MFLWQXIXHSHUSH-UDWIEESQSA-N -1 0 452.869 4.528 50 10 JJCARM COCCn1c(C)cc(C=C2C(=O)[N-]C(=S)N(c3ccc(Cl)c(Cl)c3)C2=O)c1C ZINC000033344861 522060545 /nfs/dbraw/zinc/06/05/45/522060545.db2.gz WXICQOMXGQOLDM-DHDCSXOGSA-N -1 0 452.363 4.730 50 10 JJCARM CC[C@@H](C)Oc1ccc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(Cl)cc3)C2=O)cc1Br ZINC000001155191 522260962 /nfs/dbraw/zinc/26/09/62/522260962.db2.gz BNUUQJSXMMXUFY-HMHNVIDESA-N -1 0 477.742 4.946 50 10 JJCARM COc1ccc(/C=C2\C(=O)[N-]C(=S)N(c3cccc(Cl)c3Cl)C2=O)cc1Br ZINC000001185944 523416376 /nfs/dbraw/zinc/41/63/76/523416376.db2.gz LYQJKVHKVQOEGD-JXMROGBWSA-N -1 0 486.174 4.596 50 10 JJCARM CCc1cc2c(=O)c(-c3nc(C)cs3)coc2c([C@@H](c2ccco2)N2CCOCC2)c1[O-] ZINC000020412154 523843410 /nfs/dbraw/zinc/84/34/10/523843410.db2.gz CEWPRQWXEUBGMC-HXUWFJFHSA-N -1 0 452.532 4.508 50 10 JJCARM CCc1cc2c(=O)c(-c3nc(C)cs3)coc2c([C@H](c2ccccc2)N2CCOCC2)c1[O-] ZINC000020412157 523843907 /nfs/dbraw/zinc/84/39/07/523843907.db2.gz LKAILIFSHRJTOM-QFIPXVFZSA-N -1 0 462.571 4.915 50 10 JJCARM CCc1ccc(/C=C2\SC(=S)N(CCCC(=O)Nc3ccc(C(=O)[O-])cc3)C2=O)cc1 ZINC000002375428 523873811 /nfs/dbraw/zinc/87/38/11/523873811.db2.gz PITVDYLNTHZLRC-RGEXLXHISA-N -1 0 454.573 4.567 50 10 JJCARM CCc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cc(C)n(-c4cccc(C(=O)OC)c4)c3C)C2=O)cc1 ZINC000001164035 523962882 /nfs/dbraw/zinc/96/28/82/523962882.db2.gz VNYXNHQFSRDJGR-HZHRSRAPSA-N -1 0 471.513 4.950 50 10 JJCARM COc1ccccc1-c1c(=O)c2ccc([O-])c(CN3C[C@@H](C)O[C@@H](C)C3)c2oc1C(F)(F)F ZINC000012418022 524264449 /nfs/dbraw/zinc/26/44/49/524264449.db2.gz ODCIVOAMSKNJQV-OKILXGFUSA-N -1 0 463.452 4.802 50 10 biogenic,in-vitro JJCARM COc1ccc(N2CCN([C@H](c3sc4nc(-c5ccco5)nn4c3[O-])c3ccccc3)CC2)cc1 ZINC000022851811 524434924 /nfs/dbraw/zinc/43/49/24/524434924.db2.gz QQBAQWNATIGTEN-QFIPXVFZSA-N -1 0 487.585 4.677 50 10 JJCARM Cc1ccccc1OCCOc1ccc(/C=C2/SC(=S)N(CCCC(=O)[O-])C2=O)cc1 ZINC000033442537 525305432 /nfs/dbraw/zinc/30/54/32/525305432.db2.gz RXKZVLWMCCRWPS-HMMYKYKNSA-N -1 0 457.573 4.519 50 10 JJCARM COc1ccc2nc(-c3ccc([N-]S(=O)(=O)c4cccc5nsnc54)cc3)sc2c1 ZINC000033169194 525657358 /nfs/dbraw/zinc/65/73/58/525657358.db2.gz JGVYBYFCYTZDEZ-UHFFFAOYSA-N -1 0 454.558 4.777 50 10 JJCARM Cc1cc(/C=C2\C(=O)[N-]C(=S)N(c3cccc(Cl)c3C)C2=O)c(C)n1-c1ccc(O)cc1 ZINC000012468420 526091455 /nfs/dbraw/zinc/09/14/55/526091455.db2.gz LMOQGIAEVJQTJY-XDHOZWIPSA-N -1 0 465.962 4.593 50 10 JJCARM O=C([O-])c1ccc(Cl)c(-c2ccc(/C=C3\SC(=O)N(CC(=O)Nc4ccccc4)C3=O)o2)c1 ZINC000002169330 554076159 /nfs/dbraw/zinc/07/61/59/554076159.db2.gz UGIUBNHCAWJIOS-ODLFYWEKSA-N -1 0 482.901 4.973 50 10 JJCARM Cc1ccc(OCCn2cccc2/C=C2/C(=O)[N-]C(=O)N(c3ccc(C)c(Cl)c3)C2=O)cc1 ZINC000002235495 554107614 /nfs/dbraw/zinc/10/76/14/554107614.db2.gz LTLBSBKAERQJHJ-STZFKDTASA-N -1 0 463.921 4.504 50 10 JJCARM COc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cccn3CCOc3cc(C)cc(C)c3)C2=O)cc1Cl ZINC000002240362 554109494 /nfs/dbraw/zinc/10/94/94/554109494.db2.gz DPXZPFMUELTKQC-STZFKDTASA-N -1 0 493.947 4.512 50 10 JJCARM O=C1[N-]C(=O)N(c2ccc3c(c2)OCO3)C(=O)/C1=C\c1cn(Cc2ccccc2Cl)c2ccccc12 ZINC000002273883 554128275 /nfs/dbraw/zinc/12/82/75/554128275.db2.gz SXDHAGBNOBDRPD-JAIQZWGSSA-N -1 0 499.910 4.738 50 10 JJCARM COc1cc([N-]S(=O)(=O)c2ccc(C)cc2)c(C(=O)c2cccc(Br)c2)cc1OC ZINC000002279631 554130248 /nfs/dbraw/zinc/13/02/48/554130248.db2.gz RWVDIJTZLRCHAT-UHFFFAOYSA-N -1 0 490.375 4.807 50 10 JJCARM CCCn1cc(C=C2C(=O)[N-]C(=O)N(CCc3ccc(OC)c(OC)c3)C2=O)c2ccccc21 ZINC000002379696 554175012 /nfs/dbraw/zinc/17/50/12/554175012.db2.gz GBJNNTAYKMTQQV-HMMYKYKNSA-N -1 0 461.518 4.613 50 10 JJCARM CCCOc1cccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(CC(=O)[O-])C2=O)c1 ZINC000002386237 554177521 /nfs/dbraw/zinc/17/75/21/554177521.db2.gz VUENNZHZJKNGAS-MOSHPQCFSA-N -1 0 479.583 4.614 50 10 JJCARM Cc1cc(/C=C2/C(=O)[N-]C(=O)N(c3ccc(Br)cc3)C2=O)c(C)n1-c1ccc(F)cc1 ZINC000002428007 554203097 /nfs/dbraw/zinc/20/30/97/554203097.db2.gz GBZGRFIGVDPDQJ-NDENLUEZSA-N -1 0 482.309 4.662 50 10 JJCARM O=C([O-])c1cc(O)ccc1NC(=O)c1cc(NC(=O)c2ccccc2)cc(NC(=O)c2ccccc2)c1 ZINC000003004360 554422665 /nfs/dbraw/zinc/42/26/65/554422665.db2.gz MHLHWZHOAAXCFI-UHFFFAOYSA-N -1 0 495.491 4.847 50 10 JJCARM Cc1c(Cl)cccc1N1C(=O)/C(=C\c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)C(=O)[N-]C1=S ZINC000006767215 554557775 /nfs/dbraw/zinc/55/77/75/554557775.db2.gz SSUKZCDRWXQDAF-WJDWOHSUSA-N -1 0 467.890 4.648 50 10 JJCARM COc1cc(/C=C2\C(=O)N(c3ccc(C(=O)[O-])cc3)N=C2C)cc(Br)c1OC(C)C ZINC000008443760 554593302 /nfs/dbraw/zinc/59/33/02/554593302.db2.gz HAWSHHQVEYIKEZ-MFOYZWKCSA-N -1 0 473.323 4.749 50 10 JJCARM CC[C@@H](C(=O)[O-])N1C(=O)/C(=C\c2ccc(-c3ccc([N+](=O)[O-])cc3Cl)o2)SC1=S ZINC000008763412 554663411 /nfs/dbraw/zinc/66/34/11/554663411.db2.gz VBIFQJHZJCMSRD-LIOBOASVSA-N -1 0 452.897 4.573 50 10 JJCARM O=C([O-])[C@H](c1ccccc1)N1C(=O)/C(=C\c2ccc(-c3ccccc3[N+](=O)[O-])o2)SC1=S ZINC000008763371 554663451 /nfs/dbraw/zinc/66/34/51/554663451.db2.gz SGFZMSYVLVUOLX-GQEMFKIVSA-N -1 0 466.496 4.882 50 10 JJCARM COc1cc(/C=C2\C(=O)[N-]N(c3ccc(Cl)c(Cl)c3)C2=O)c([N+](=O)[O-])cc1OCCC(C)C ZINC000008843003 554740312 /nfs/dbraw/zinc/74/03/12/554740312.db2.gz CESCABJPLUHKLR-OVCLIPMQSA-N -1 0 494.331 4.797 50 10 JJCARM CCOC(=O)N1CCc2c(sc3c2C(=O)N[C@H](c2cc(Br)cc(Cl)c2[O-])N3)C1 ZINC000008921368 554818131 /nfs/dbraw/zinc/81/81/31/554818131.db2.gz OFRFLHPUGYZCMO-HNNXBMFYSA-N -1 0 486.775 4.813 50 10 JJCARM O=C1[N-]C(=O)N(Cc2ccco2)C(=O)C1=Cc1cn(CCOc2ccccc2)c2ccccc12 ZINC000009015758 554866014 /nfs/dbraw/zinc/86/60/14/554866014.db2.gz IKLLEPFCHMJQSG-PXLXIMEGSA-N -1 0 455.470 4.816 50 10 JJCARM O=C1[N-]C(=O)N(c2cccc(Cl)c2)C(=O)/C1=C/c1ccc2c(c1)CCCN2Cc1ccccc1 ZINC000009109139 554897533 /nfs/dbraw/zinc/89/75/33/554897533.db2.gz XPMFAVZVBPMSOV-HZHRSRAPSA-N -1 0 471.944 4.959 50 10 JJCARM O=C1[N-]C(=O)N(c2ccc(F)cc2)C(=O)C1=Cc1cccn1CCOc1ccccc1Cl ZINC000009164910 554950497 /nfs/dbraw/zinc/95/04/97/554950497.db2.gz YZRHIFHGSKNILN-NBVRZTHBSA-N -1 0 453.857 4.866 50 10 JJCARM Cc1cccc(N2C(=O)/C(=C\c3cc(Br)c([O-])c([N+](=O)[O-])c3)SC2=S)c1 ZINC000009296608 555073417 /nfs/dbraw/zinc/07/34/17/555073417.db2.gz SUSDWUIDQQUBBH-RIYZIHGNSA-N -1 0 451.323 4.777 50 10 JJCARM COc1ccc(/C=C2/C(=O)[N-]C(=S)N(c3cccc(Cl)c3Cl)C2=O)c2ccccc12 ZINC000009311397 555087717 /nfs/dbraw/zinc/08/77/17/555087717.db2.gz VJAMQFRXKVBVJF-PTNGSMBKSA-N -1 0 457.338 4.987 50 10 JJCARM CCOc1cccc(N2C(=O)/C(=C\c3ccc(-c4cc([N+](=O)[O-])ccc4Cl)o3)C(=O)[N-]C2=S)c1 ZINC000009311352 555087809 /nfs/dbraw/zinc/08/78/09/555087809.db2.gz HXDDBSBIXIVUEG-PDGQHHTCSA-N -1 0 497.916 4.738 50 10 JJCARM CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(CCC(=O)[O-])C2=O)cc1 ZINC000009339683 555108144 /nfs/dbraw/zinc/10/81/44/555108144.db2.gz RXOFZHDSQIVZEG-ZHZULCJRSA-N -1 0 479.583 4.614 50 10 JJCARM COc1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccc(Sc4ccccc4)o3)C2=O)cc1Cl ZINC000009428613 555194480 /nfs/dbraw/zinc/19/44/80/555194480.db2.gz JMOJERSWHNHLPK-VBKFSLOCSA-N -1 0 454.891 4.759 50 10 JJCARM COc1ccc(CN2C(=O)[N-]C(=O)/C(=C\c3c4ccccc4[nH]c3-c3ccccc3)C2=O)cc1 ZINC000013512377 555483777 /nfs/dbraw/zinc/48/37/77/555483777.db2.gz BDBACVMQFUUHHQ-PXLXIMEGSA-N -1 0 451.482 4.506 50 10 JJCARM COc1ccc(CCN2C(=O)[N-]C(=O)/C(=C\c3c4ccccc4[nH]c3-c3ccccc3)C2=O)cc1OC ZINC000013513317 555484294 /nfs/dbraw/zinc/48/42/94/555484294.db2.gz ZUESEQSUXKSRDO-OQKWZONESA-N -1 0 495.535 4.557 50 10 JJCARM Cc1cc(C)cc(OCCn2cccc2/C=C2\C(=O)[N-]C(=O)N(c3ccc(C)c(Cl)c3)C2=O)c1 ZINC000013551630 555492052 /nfs/dbraw/zinc/49/20/52/555492052.db2.gz VQWMWLCQUUPPEL-HYARGMPZSA-N -1 0 477.948 4.812 50 10 JJCARM Cc1[n-]n(-c2cccc(Cl)c2)c(=O)c1C=Nc1ncc(Br)cc1Br ZINC000013575938 555514883 /nfs/dbraw/zinc/51/48/83/555514883.db2.gz RNMIDTDRRSGUGV-JYRVWZFOSA-N -1 0 470.552 4.979 50 10 JJCARM Cc1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccc(-c4ccc([N+](=O)[O-])cc4Br)o3)C2=O)cc1 ZINC000013616212 555536301 /nfs/dbraw/zinc/53/63/01/555536301.db2.gz JRKDJWJXYTWVIS-BOPFTXTBSA-N -1 0 496.273 4.592 50 10 JJCARM COc1cc(/C=C2\C(=O)N(c3ccc(C(=O)[O-])cc3)N=C2C(F)(F)F)ccc1OCC(C)C ZINC000020034627 555609136 /nfs/dbraw/zinc/60/91/36/555609136.db2.gz XPLWZORFPQLGMS-YVLHZVERSA-N -1 0 462.424 4.777 50 10 JJCARM Cc1cc(C=C2C(=O)[N-]C(=O)N(c3cccc(Br)c3)C2=O)c(C)n1-c1ccccc1 ZINC000013798881 555620434 /nfs/dbraw/zinc/62/04/34/555620434.db2.gz ZDQUUFYUPNFJFR-UDWIEESQSA-N -1 0 464.319 4.727 50 10 JJCARM CCc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cccc(OC(=O)c4ccc(Cl)cc4)c3)C2=O)cc1 ZINC000013881263 555640016 /nfs/dbraw/zinc/64/00/16/555640016.db2.gz RRXYQBZWTATSBM-JCMHNJIXSA-N -1 0 474.900 4.788 50 10 JJCARM COc1cc(/C=C2/C(=O)N(c3ccc(C)cc3)N=C2C)ccc1OCC(=O)Nc1ccc(C(=O)[O-])cc1 ZINC000013914463 555646349 /nfs/dbraw/zinc/64/63/49/555646349.db2.gz QWNLFPWJVCLBOT-OEAKJJBVSA-N -1 0 499.523 4.525 50 10 JJCARM COc1cc(/C=C2/C(=O)[N-]C(=O)N(c3ccc(Cl)cc3)C2=O)ccc1OCc1ccccc1F ZINC000013943976 555655345 /nfs/dbraw/zinc/65/53/45/555655345.db2.gz QZTJWRGPUYUUES-UNOMPAQXSA-N -1 0 480.879 4.733 50 10 JJCARM COc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cccn3-c3cc(Cl)ccc3OC)C2=O)cc1 ZINC000020210169 555702796 /nfs/dbraw/zinc/70/27/96/555702796.db2.gz GLOSGBGBGRHTHB-AQTBWJFISA-N -1 0 451.866 4.655 50 10 JJCARM O=C([O-])c1cc(NC(=O)CCCCCN2C(=O)/C(=C/c3cccs3)SC2=S)ccc1O ZINC000010434575 555709629 /nfs/dbraw/zinc/70/96/29/555709629.db2.gz NJUFZNRJBJGOEK-ATVHPVEESA-N -1 0 476.601 4.552 50 10 JJCARM Cc1cc(C=C2C(=O)[N-]C(=S)N(c3cccc(Br)c3)C2=O)c(C)n1-c1cccnc1 ZINC000020344768 555778596 /nfs/dbraw/zinc/77/85/96/555778596.db2.gz UDKLCDPQEKSSHM-GRSHGNNSSA-N -1 0 481.375 4.923 50 10 JJCARM CC(=C\c1ccccc1)/C=C1\SC(=S)N(CCC(=O)Nc2ccccc2C(=O)[O-])C1=O ZINC000011847467 555835166 /nfs/dbraw/zinc/83/51/66/555835166.db2.gz HIAOTRJVQZHDIR-FQHLDWHWSA-N -1 0 452.557 4.561 50 10 JJCARM CC(=C\c1ccccc1)/C=C1\SC(=S)N(CCCC(=O)Nc2ccc(C(=O)[O-])c(O)c2)C1=O ZINC000012342799 555955532 /nfs/dbraw/zinc/95/55/32/555955532.db2.gz COFMYJWNXSFLKQ-QIROLCGISA-N -1 0 482.583 4.657 50 10 aggregator,in-vitro JJCARM CCOc1cc(/C=C2\C(=O)N(c3cccc(C(=O)[O-])c3)N=C2C)ccc1OCC(=O)Nc1ccccc1 ZINC000015932084 556071012 /nfs/dbraw/zinc/07/10/12/556071012.db2.gz IPMSAVAYZIAJRC-UCQKPKSFSA-N -1 0 499.523 4.607 50 10 JJCARM COc1ccc(-c2nn(-c3ccccc3)cc2/C=C2/SC(=S)N(CCCC(=O)[O-])C2=O)c(C)c1 ZINC000015987971 556101570 /nfs/dbraw/zinc/10/15/70/556101570.db2.gz WLSDOYLEBMRCGH-KGENOOAVSA-N -1 0 493.610 4.922 50 10 JJCARM Cc1oc2c(ccc([O-])c2CN(Cc2ccccc2)[C@@H]2CCS(=O)(=O)C2)c(=O)c1-c1ccccc1 ZINC000024231911 556127612 /nfs/dbraw/zinc/12/76/12/556127612.db2.gz LOOMGCMCHGCYMN-JOCHJYFZSA-N -1 0 489.593 4.663 50 10 JJCARM O=C1[N-]C(=O)N(c2ccc(Br)cc2)C(=O)C1=Cc1ccc(N2CCCCCC2)cc1 ZINC000017195534 556237958 /nfs/dbraw/zinc/23/79/58/556237958.db2.gz QYUQTFAPLDFUSX-HKWRFOASSA-N -1 0 468.351 4.700 50 10 JJCARM O=C1[N-]C(=O)N(c2ccc(F)cc2)C(=O)C1=Cc1cccn1CCCOc1ccc(Cl)cc1 ZINC000017197481 556238842 /nfs/dbraw/zinc/23/88/42/556238842.db2.gz JXNOQZDGMBNPCB-QNGOZBTKSA-N -1 0 467.884 4.621 50 10 JJCARM CCOc1cccc(N2C(=O)[N-]C(=O)C(=Cc3ccc(Oc4ccc([N+](=O)[O-])cn4)cc3)C2=O)c1 ZINC000013081209 556278743 /nfs/dbraw/zinc/27/87/43/556278743.db2.gz BHHDHGGVLLCDRX-NDENLUEZSA-N -1 0 474.429 4.688 50 10 JJCARM Cc1ccccc1OCC1=NN2C(=NC(=O)/C(=C\c3ccc(-c4ccc(C(=O)[O-])cc4)o3)C2=N)S1 ZINC000030952384 556389397 /nfs/dbraw/zinc/38/93/97/556389397.db2.gz CRHIVURVEAYIJO-QLSUFNALSA-N -1 0 486.509 4.651 50 10 JJCARM Cc1cc(Br)ccc1N1C(=O)C(=Cc2ccc(O)c(Br)c2)C(=O)[N-]C1=S ZINC000033912966 569637472 /nfs/dbraw/zinc/63/74/72/569637472.db2.gz DTZOLYXQXLHEBW-GHXNOFRVSA-N -1 0 496.180 4.897 50 10 JJCARM COC(=O)c1ccc(-c2c3oc4c(ccc(O)c4[O-])c3nc3c2c(=O)[nH]n3C2CCCCC2)cc1 ZINC000085878647 569716227 /nfs/dbraw/zinc/71/62/27/569716227.db2.gz QCLXCJQFMPKCQT-UHFFFAOYSA-N -1 0 473.485 4.994 50 10 biogenic JJCARM O=C1C[C@H](c2cccc(OC(F)F)c2)c2c(cc([O-])c3c(=O)cc(-c4ccc(O)c(O)c4)oc32)O1 ZINC000096118125 569736026 /nfs/dbraw/zinc/73/60/26/569736026.db2.gz HKYQMFKEVAUOCL-CQSZACIVSA-N -1 0 482.391 4.619 50 10 JJCARM COC(=O)C[C@@H](c1ccc(O)c(Cl)c1)c1c(=O)c(O)c([O-])c2c(O)cc(-c3ccccc3)oc1-2 ZINC000096221385 569738856 /nfs/dbraw/zinc/73/88/56/569738856.db2.gz BKSMZAZQYIRROT-AWEZNQCLSA-N -1 0 482.872 4.631 50 10 biogenic JJCARM CN(C)c1ccc(/C=C2\c3cc([N+](=O)[O-])cc(C(=O)[O-])c3-c3c2cc([N+](=O)[O-])cc3[N+](=O)[O-])cc1 ZINC000100518553 569763515 /nfs/dbraw/zinc/76/35/15/569763515.db2.gz KLCMJCGHEHRSAA-FRKPEAEDSA-N -1 0 476.401 4.745 50 10 JJCARM CCOC(=O)c1sc(N=Cc2c(C)[n-]n(-c3ccc(C)c(C)c3)c2=O)c(C(=O)OCC)c1C ZINC000100535542 569764039 /nfs/dbraw/zinc/76/40/39/569764039.db2.gz ZDZMNQSDVMNLLC-PDGQHHTCSA-N -1 0 469.563 4.745 50 10 JJCARM COc1cc(S(=O)(=O)Nc2ccccc2)ccc1N=Cc1c(C)[n-]n(-c2ccc(C)c(C)c2)c1=O ZINC000101124933 569783680 /nfs/dbraw/zinc/78/36/80/569783680.db2.gz UTIUIRXSTHKGLO-XQNSMLJCSA-N -1 0 490.585 4.831 50 10 JJCARM CCOC(=O)c1sc(N=Cc2c(C)[n-]n(-c3cccc(Cl)c3)c2=O)c(C(=O)OCC)c1C ZINC000101125171 569783691 /nfs/dbraw/zinc/78/36/91/569783691.db2.gz HJTKXHLTOUCHRZ-LFIBNONCSA-N -1 0 475.954 4.782 50 10 JJCARM COc1cc(S(=O)(=O)Nc2ccccc2C)ccc1N=Cc1c(C)[n-]n(-c2ccc(C)cc2)c1=O ZINC000101129072 569783813 /nfs/dbraw/zinc/78/38/13/569783813.db2.gz RFJBNWFBLALGGQ-CJLVFECKSA-N -1 0 490.585 4.831 50 10 JJCARM CCOC(=O)c1c(N=Cc2c(C)[n-]n(-c3ccc(Br)cc3)c2=O)sc2c1CCC2 ZINC000103729340 569837531 /nfs/dbraw/zinc/83/75/31/569837531.db2.gz BUGUENGYFITOOU-LFIBNONCSA-N -1 0 474.380 4.895 50 10 JJCARM O=[N+]([O-])c1ccc(Nc2ccc(N=Nc3ccc(S(=O)(=O)[O-])cc3)c([N+](=O)[O-])c2)c([N+](=O)[O-])c1 ZINC000257347840 570152273 /nfs/dbraw/zinc/15/22/73/570152273.db2.gz VRNYBTKKXVYNNK-UHFFFAOYSA-N -1 0 488.394 4.817 50 10 JJCARM COC(=O)c1cccc(-c2ccc(/C=C3/C(=O)[N-]C(=S)N(c4ccc(F)c(Cl)c4)C3=O)o2)c1C ZINC000001106805 194025860 /nfs/dbraw/zinc/02/58/60/194025860.db2.gz HRWJNNNUHJJZEP-BOPFTXTBSA-N -1 0 498.919 4.665 50 10 JJCARM CCOc1cc(/C=C2\SC(=S)N(CCC(=O)[O-])C2=O)ccc1OCc1ccccc1Cl ZINC000001476389 194125558 /nfs/dbraw/zinc/12/55/58/194125558.db2.gz GEPXSWUSCNFHMB-UNOMPAQXSA-N -1 0 477.991 4.994 50 10 JJCARM Nc1ccc(Nc2nc3ccccc3nc2[N-]S(=O)(=O)c2ccc(Br)cc2)cc1 ZINC000001786863 194140122 /nfs/dbraw/zinc/14/01/22/194140122.db2.gz BSXBFKCQTVKFOX-UHFFFAOYSA-N -1 0 470.352 4.519 50 10 JJCARM O=C([O-])c1ccccc1NC(=O)CCCN1C(=O)/C(=C/c2ccccc2Cl)SC1=S ZINC000001823838 194146721 /nfs/dbraw/zinc/14/67/21/194146721.db2.gz CIFOLZZFMMWRKW-ATVHPVEESA-N -1 0 460.964 4.658 50 10 JJCARM Cc1ccc(S(=O)(=O)Nc2cc(Cl)c([O-])c(S(=O)(=O)c3ccc(Cl)cc3)c2)cc1 ZINC000002978873 194192472 /nfs/dbraw/zinc/19/24/72/194192472.db2.gz JNTKBQPAXXMRQN-UHFFFAOYSA-N -1 0 472.371 4.641 50 10 JJCARM CCOC(=O)c1cccc(-c2ccc(/C=C3/SC(=S)N([N-]C(=O)c4cccs4)C3=O)o2)c1 ZINC000003764449 194359849 /nfs/dbraw/zinc/35/98/49/194359849.db2.gz AILWZBKQGPOWCI-LDADJPATSA-N -1 0 484.580 4.731 50 10 JJCARM COc1ccc(/C=C2\SC(=S)N(CCCCCC(=O)Nc3cccc(C(=O)[O-])c3)C2=O)cc1 ZINC000003864864 194365200 /nfs/dbraw/zinc/36/52/00/194365200.db2.gz HSIVKMXEXJHVID-ZHZULCJRSA-N -1 0 484.599 4.794 50 10 JJCARM O=C1[N-]C(=O)N(c2ccc(Cl)cc2)C(=O)C1=Cc1ccc(Sc2nc3ccccc3[nH]2)o1 ZINC000009891807 195015372 /nfs/dbraw/zinc/01/53/72/195015372.db2.gz FRSALIPXDMWDSD-RVDMUPIBSA-N -1 0 464.890 4.831 50 10 JJCARM CCCCOC(=O)c1ccc(-n2c(C)cc(/C=C3/C(=O)[N-]C(=O)N(C4CCCCC4)C3=O)c2C)cc1 ZINC000012630087 195062275 /nfs/dbraw/zinc/06/22/75/195062275.db2.gz XMFIEJPNIHDSFR-ULJHMMPZSA-N -1 0 491.588 4.846 50 10 JJCARM CCOc1cc(/C=C2\C(=O)[N-]C(=O)N(C3CCCCC3)C2=O)ccc1OCc1cccc(C)c1 ZINC000012868145 195162500 /nfs/dbraw/zinc/16/25/00/195162500.db2.gz IRVRMOUMRAIYRK-PXLXIMEGSA-N -1 0 462.546 4.767 50 10 JJCARM CCOc1cc(/C=C2/C(=O)[N-]N(c3ccccc3)C2=O)ccc1OCCOc1ccccc1Cl ZINC000033552556 520623505 /nfs/dbraw/zinc/62/35/05/520623505.db2.gz FZIDMUAKBSELSN-SILNSSARSA-N -1 0 478.932 4.658 50 10 JJCARM CCOc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(C)cc3)C2=O)ccc1OCc1ccccc1 ZINC000012464878 520628935 /nfs/dbraw/zinc/62/89/35/520628935.db2.gz SCFVAQAQOGGHAS-PXLXIMEGSA-N -1 0 456.498 4.639 50 10 JJCARM CCOc1cc(/C=C2\C(=O)[N-]N(c3ccccc3)C2=O)cc(Cl)c1OCc1ccc(F)cc1 ZINC000012285155 520629185 /nfs/dbraw/zinc/62/91/85/520629185.db2.gz KCXZOASRKXIEGF-UDWIEESQSA-N -1 0 466.896 4.918 50 10 JJCARM CCOc1ccc(/C=C2/C(=O)[N-]C(=S)N(c3ccc(Br)cc3)C2=O)c2ccccc12 ZINC000001176769 520848413 /nfs/dbraw/zinc/84/84/13/520848413.db2.gz UJMGOSLYIWJDNA-UYRXBGFRSA-N -1 0 481.371 4.832 50 10 JJCARM CCOc1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccc(-c4cc([N+](=O)[O-])ccc4OC)o3)C2=O)cc1 ZINC000001184623 521037002 /nfs/dbraw/zinc/03/70/02/521037002.db2.gz ZSRZKVNZKVSEJG-CPNJWEJPSA-N -1 0 477.429 4.769 50 10 JJCARM COc1cc(/C=C2/C(=O)[N-]C(=O)N(c3ccc(C)c(Cl)c3)C2=O)ccc1OC(=O)c1ccccc1 ZINC000009720772 521945008 /nfs/dbraw/zinc/94/50/08/521945008.db2.gz ARGKWPQXXCWJRN-UNOMPAQXSA-N -1 0 490.899 4.543 50 10 JJCARM COc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(O)cc3)C2=O)ccc1OCc1cccc(F)c1 ZINC000015836881 521945126 /nfs/dbraw/zinc/94/51/26/521945126.db2.gz DPJGMPWNWUWEPR-UDWIEESQSA-N -1 0 462.433 4.626 50 10 JJCARM COc1cc(/C=C2\C(=O)[N-]C(=O)N(c3cc(C)cc(C)c3)C2=O)cc(Br)c1OC(C)C ZINC000001153701 521963426 /nfs/dbraw/zinc/96/34/26/521963426.db2.gz KAIWXRLIOIEHLE-RQZCQDPDSA-N -1 0 487.350 4.528 50 10 JJCARM COC(=O)c1cccc(-n2c(C)cc(C=C3C(=O)[N-]C(=O)N(c4ccc(F)cc4)C3=O)c2C)c1 ZINC000008914368 522189485 /nfs/dbraw/zinc/18/94/85/522189485.db2.gz FWVHDBGKQCHFGK-FYJGNVAPSA-N -1 0 461.449 4.527 50 10 JJCARM CCc1cc(C)cc(OCCOc2ccc(/C=C3/C(=O)[N-]C(=O)N(c4cccc(C)c4)C3=O)cc2)c1 ZINC000009425671 523786856 /nfs/dbraw/zinc/78/68/56/523786856.db2.gz QURIOXGTVKPPHE-ITYLOYPMSA-N -1 0 484.552 4.990 50 10 JJCARM COc1ccc(Cl)cc1N1[N-]C(=O)/C(=C\c2ccc(OCc3ccccc3F)c(OC)c2)C1=O ZINC000012371137 524218507 /nfs/dbraw/zinc/21/85/07/524218507.db2.gz RAABIAMQRYSJIH-WOJGMQOQSA-N -1 0 482.895 4.537 50 10 JJCARM Cc1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccc(OCc4ccc([N+](=O)[O-])cc4)cc3)C2=O)cc1Cl ZINC000009259965 524926920 /nfs/dbraw/zinc/92/69/20/524926920.db2.gz YWLUZHJVNDHOSO-MTJSOVHGSA-N -1 0 491.887 4.802 50 10 JJCARM Cc1ccccc1OCCn1cc(/C=C2\C(=O)[N-]C(=O)N(Cc3ccccc3)C2=O)c2ccccc21 ZINC000009246939 525304846 /nfs/dbraw/zinc/30/48/46/525304846.db2.gz LKIINTXMYBSXRM-JJIBRWJFSA-N -1 0 479.536 4.691 50 10 JJCARM Cc1ccc(S(=O)(=O)[N-]c2ccccc2C(=O)Nc2cccc3c2C(=O)c2ccccc2C3=O)cc1 ZINC000006142690 525615104 /nfs/dbraw/zinc/61/51/04/525615104.db2.gz PETRPTDZIWPRJN-UHFFFAOYSA-N -1 0 496.544 4.824 50 10 JJCARM Cc1cc(C=C2C(=O)[N-]C(=S)N(c3ccc(F)cc3)C2=O)c(C)n1-c1ccc2c(c1)OCO2 ZINC000001148386 526087002 /nfs/dbraw/zinc/08/70/02/526087002.db2.gz FBZMPEPPUMNUGQ-VXLYETTFSA-N -1 0 463.490 4.634 50 10 JJCARM O=C([O-])c1ccc(N2N=C(C(F)(F)F)/C(=C/c3ccc(-c4cccc([N+](=O)[O-])c4)o3)C2=O)cc1 ZINC000016183208 526374945 /nfs/dbraw/zinc/37/49/45/526374945.db2.gz YBVPVAHZFNYFRE-BOPFTXTBSA-N -1 0 471.347 4.902 50 10 JJCARM O=C(CCN1C(=O)/C(=C/c2ccc(Cl)cc2Cl)SC1=S)Nc1cc([N+](=O)[O-])ccc1[O-] ZINC000036073943 526475152 /nfs/dbraw/zinc/47/51/52/526475152.db2.gz VBWZSEGAMZZDHO-APSNUPSMSA-N -1 0 498.369 4.837 50 10 JJCARM O=C1[N-]C(=O)N(c2cccc([N+](=O)[O-])c2)C(=O)C1=Cc1ccc(OCc2cccc(F)c2)cc1 ZINC000015836241 527046675 /nfs/dbraw/zinc/04/66/75/527046675.db2.gz XHROSAOGFJDRGF-CIAFOILYSA-N -1 0 461.405 4.820 50 10 JJCARM O=C([O-])CCCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc([N+](=O)[O-])cc2)SC1=S ZINC000016790969 527585058 /nfs/dbraw/zinc/58/50/58/527585058.db2.gz GRRPJYNPSSPTIV-UYRXBGFRSA-N -1 0 494.554 4.514 50 10 JJCARM CCOC(=O)c1cc(-c2ccc(/C=C3/C(=O)[N-]N(c4ccc(C)cc4)C3=O)o2)ccc1Cl ZINC000002071253 554022116 /nfs/dbraw/zinc/02/21/16/554022116.db2.gz UXLGAWWLUWLREP-UYRXBGFRSA-N -1 0 450.878 4.547 50 10 JJCARM CCOc1cc(/C=C2/SC(=S)N(c3cccc(C(F)(F)F)c3)C2=O)ccc1OCC(=O)[O-] ZINC000002119804 554055113 /nfs/dbraw/zinc/05/51/13/554055113.db2.gz WDCADIHLBVICKE-RQZCQDPDSA-N -1 0 483.489 4.973 50 10 JJCARM COc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cccn3Cc3ccc(F)cc3)C2=O)cc1Cl ZINC000002238196 554108426 /nfs/dbraw/zinc/10/84/26/554108426.db2.gz BNQPSSLFEIVNEV-WOJGMQOQSA-N -1 0 453.857 4.844 50 10 JJCARM COC(=O)c1ccc(-c2ccc(C=C3C(=O)[N-]C(=O)N(c4ccc(C)c(Cl)c4)C3=O)o2)cc1 ZINC000002335025 554153513 /nfs/dbraw/zinc/15/35/13/554153513.db2.gz AZLPFBYXPMKTOB-LDADJPATSA-N -1 0 464.861 4.566 50 10 JJCARM Cc1cc(/C=C2/C(=O)[N-]C(=O)N(c3cccc(C(F)(F)F)c3)C2=O)c(C)n1-c1ccc(F)cc1 ZINC000002385078 554177251 /nfs/dbraw/zinc/17/72/51/554177251.db2.gz LQLSAGROPGFKCF-JAIQZWGSSA-N -1 0 471.410 4.918 50 10 JJCARM O=C(Cn1cc(C=C2C(=O)[N-]C(=O)N(Cc3ccccc3)C2=O)c2ccccc21)NCc1cccs1 ZINC000002830476 554367750 /nfs/dbraw/zinc/36/77/50/554367750.db2.gz BXWHEAPATYSUPS-LPYMAVHISA-N -1 0 498.564 4.522 50 10 JJCARM CCOc1cccc(N2C(=O)C(=Cc3ccc(-c4ccc([N+](=O)[O-])cc4OC)o3)C(=O)[N-]C2=S)c1 ZINC000002930246 554411332 /nfs/dbraw/zinc/41/13/32/554411332.db2.gz RSVVQLBXPWCUCS-CPNJWEJPSA-N -1 0 493.497 4.934 50 10 JJCARM O=C(Cn1cc(C=C2C(=O)[N-]C(=O)N(c3cccc(Cl)c3)C2=O)c2ccccc21)Nc1ccccc1 ZINC000008741209 554643481 /nfs/dbraw/zinc/64/34/81/554643481.db2.gz QMCICPXPZONSNH-LPYMAVHISA-N -1 0 498.926 4.804 50 10 JJCARM CC[C@H](C(=O)[O-])N1C(=O)/C(=C\c2ccc(-c3ccc(Br)cc3)o2)SC1=S ZINC000008763405 554663426 /nfs/dbraw/zinc/66/34/26/554663426.db2.gz XCTMUWMKPHBVIO-GULXKOIASA-N -1 0 452.351 4.774 50 10 JJCARM Cn1c(=O)cc2c3c1ccc([N-]S(=O)(=O)c1ccc(C(C)(C)C)cc1)c3C(=O)c1ccccc1-2 ZINC000008833765 554731271 /nfs/dbraw/zinc/73/12/71/554731271.db2.gz FHYYKJUFTSZOJC-UHFFFAOYSA-N -1 0 472.566 4.848 50 10 JJCARM COc1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccc(Sc4ccc(Cl)cc4)o3)C2=O)cc1 ZINC000008843105 554740336 /nfs/dbraw/zinc/74/03/36/554740336.db2.gz UJNUHVKAVIMYHP-PDGQHHTCSA-N -1 0 454.891 4.759 50 10 JJCARM CCOc1cc(/C=C2\C(=O)[N-]N(c3ccccc3)C2=O)ccc1OCCOc1ccc(C)c(C)c1 ZINC000008920715 554817385 /nfs/dbraw/zinc/81/73/85/554817385.db2.gz CUDDYXXYXSGCLZ-JJIBRWJFSA-N -1 0 472.541 4.621 50 10 JJCARM CCOC(=O)N1CCc2c(sc3c2C(=O)N[C@@H](c2cc(Br)cc(Cl)c2[O-])N3)C1 ZINC000008921370 554818152 /nfs/dbraw/zinc/81/81/52/554818152.db2.gz OFRFLHPUGYZCMO-OAHLLOKOSA-N -1 0 486.775 4.813 50 10 JJCARM CCOC(=O)N1CCc2c(sc3c2C(=O)N[C@H](c2cc(Cl)cc(Br)c2[O-])N3)C1 ZINC000008921397 554818159 /nfs/dbraw/zinc/81/81/59/554818159.db2.gz JQYFJKIZPOJAPT-HNNXBMFYSA-N -1 0 486.775 4.813 50 10 JJCARM Cc1c(/C=C2/C(=O)[N-]C(=O)N(Cc3ccccc3)C2=O)c2cc(C)ccc2n1CCOc1ccccc1 ZINC000009246814 555022771 /nfs/dbraw/zinc/02/27/71/555022771.db2.gz AIGVUKTZZJGKNP-ITYLOYPMSA-N -1 0 493.563 4.999 50 10 JJCARM COc1cc(/C=C2\C(=O)[N-]C(=S)N(c3cc(C)cc(C)c3)C2=O)cc(Cl)c1OC(C)C ZINC000009260396 555034721 /nfs/dbraw/zinc/03/47/21/555034721.db2.gz OLTBVDDAYDUPNK-RQZCQDPDSA-N -1 0 458.967 4.584 50 10 JJCARM Cc1cccc(N2C(=O)/C(=C\c3cccn3-c3ccc(Br)cc3)C(=O)[N-]C2=S)c1C ZINC000009311465 555088078 /nfs/dbraw/zinc/08/80/78/555088078.db2.gz MWWOKYIQQASZQE-UYRXBGFRSA-N -1 0 480.387 4.688 50 10 JJCARM COc1ccc(N2C(=O)C(=Cc3cn(Cc4ccccc4)c4ccccc34)C(=O)[N-]C2=S)cc1 ZINC000009333815 555101651 /nfs/dbraw/zinc/10/16/51/555101651.db2.gz JYXUXLVTWMVBFQ-HAHDFKILSA-N -1 0 467.550 4.941 50 10 JJCARM CCSc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(CC(=O)[O-])C2=O)cc1 ZINC000009461795 555230260 /nfs/dbraw/zinc/23/02/60/555230260.db2.gz LRDWWFDWWWFJIH-UNOMPAQXSA-N -1 0 481.624 4.937 50 10 JJCARM N=C1/C(=C\c2ccc(-c3cccc(C(=O)[O-])c3)o2)C(=O)N=C2SC(Cc3cccs3)=NN21 ZINC000009553881 555350338 /nfs/dbraw/zinc/35/03/38/555350338.db2.gz LIYWGROEKWCGPQ-ONVPTEKUSA-N -1 0 462.512 4.568 50 10 JJCARM Cc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cccn3CCOc3ccc(Cl)cc3)C2=O)cc1Cl ZINC000013571285 555509661 /nfs/dbraw/zinc/50/96/61/555509661.db2.gz DQXKTSXTZBTHPK-DEDYPNTBSA-N -1 0 484.339 4.849 50 10 JJCARM Cc1ccc(C(C)C)c(OCCn2cccc2/C=C2/C(=O)[N-]C(=O)N(c3ccc(F)cc3)C2=O)c1 ZINC000013660791 555556209 /nfs/dbraw/zinc/55/62/09/555556209.db2.gz RNHQPRAKAFZETP-KQWNVCNZSA-N -1 0 475.520 4.804 50 10 JJCARM Cc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cccn3CCOc3ccc(Cl)cc3)C2=O)cc1Cl ZINC000013661718 555556538 /nfs/dbraw/zinc/55/65/38/555556538.db2.gz DQXKTSXTZBTHPK-MOSHPQCFSA-N -1 0 484.339 4.849 50 10 JJCARM CCOC(=O)c1cccc(-n2c(C)cc(C=C3C(=O)[N-]C(=O)N(c4ccc(C)c(C)c4)C3=O)c2C)c1 ZINC000013810161 555625184 /nfs/dbraw/zinc/62/51/84/555625184.db2.gz WBWCGUYIZBLOIX-IWIPYMOSSA-N -1 0 485.540 4.758 50 10 JJCARM CCc1cc(C)cc(OCCOc2ccc(/C=C3/C(=O)[N-]C(=O)N(c4ccc(C)cc4)C3=O)cc2)c1 ZINC000013940169 555650285 /nfs/dbraw/zinc/65/02/85/555650285.db2.gz COCXREOLXAXLMZ-ITYLOYPMSA-N -1 0 484.552 4.990 50 10 JJCARM COc1ccc(-c2ccc(C=C3C(=O)[N-]C(=O)N([C@@H](C)c4ccccc4)C3=O)o2)c([N+](=O)[O-])c1 ZINC000020238478 555732106 /nfs/dbraw/zinc/73/21/06/555732106.db2.gz SKDGLMOSAZWVKE-YQNUULROSA-N -1 0 461.430 4.927 50 10 JJCARM CCc1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccc(-c4ccc(OC)cc4[N+](=O)[O-])o3)C2=O)cc1 ZINC000020238556 555732544 /nfs/dbraw/zinc/73/25/44/555732544.db2.gz VRPQBAUCPLXFRY-UNOMPAQXSA-N -1 0 461.430 4.933 50 10 JJCARM COc1ccc2ccc(OC)c(/C=C3/C(=O)[N-]C(=S)N(c4ccc(Cl)c(Cl)c4)C3=O)c2c1 ZINC000012363393 555958876 /nfs/dbraw/zinc/95/88/76/555958876.db2.gz UNOKPVCLPLWPKJ-BOPFTXTBSA-N -1 0 487.364 4.995 50 10 JJCARM Cc1ccc([N-]S(=O)(=O)c2cc([N+](=O)[O-])ccc2NNC(=S)Nc2cc(C)ccc2C)c(C)c1 ZINC000012529047 555998132 /nfs/dbraw/zinc/99/81/32/555998132.db2.gz IDHSZTFTRXJXJE-UHFFFAOYSA-N -1 0 499.618 4.943 50 10 aggregator JJCARM COc1ccc(Cl)cc1/C=C1/C(=O)[N-]C(=O)N(c2cc(C(F)(F)F)ccc2Cl)C1=O ZINC000015799808 556008021 /nfs/dbraw/zinc/00/80/21/556008021.db2.gz KJLUQFBCLXZVMX-GHXNOFRVSA-N -1 0 459.207 4.687 50 10 JJCARM COc1cc(C=C2C(=O)[N-]C(=O)N(c3ccccc3F)C2=O)ccc1OCc1ccc([N+](=O)[O-])cc1 ZINC000015836096 556020676 /nfs/dbraw/zinc/02/06/76/556020676.db2.gz ZUHOLYUHIAWSIT-PDGQHHTCSA-N -1 0 491.431 4.828 50 10 JJCARM Cc1cc([N-]S(=O)(=O)c2cccc3nsnc32)cc2sc(NC(=O)c3ccccc3)nc21 ZINC000015863384 556037846 /nfs/dbraw/zinc/03/78/46/556037846.db2.gz BXMAWXMPJVUHAQ-UHFFFAOYSA-N -1 0 481.584 4.663 50 10 JJCARM O=C1[N-]N(c2ccccc2)C(=O)/C1=C\c1cc([N+](=O)[O-])ccc1OCc1ccc(Cl)cc1Cl ZINC000023402423 556051634 /nfs/dbraw/zinc/05/16/34/556051634.db2.gz PDDBVJPOBQBTLM-ODLFYWEKSA-N -1 0 484.295 4.942 50 10 JJCARM O=c1c2ccc([O-])c(CN3CCOCC3)c2oc(C(F)(F)F)c1Oc1ccc(Cl)cc1 ZINC000019691614 556360721 /nfs/dbraw/zinc/36/07/21/556360721.db2.gz UFQNFKBVMRSDTB-UHFFFAOYSA-N -1 0 455.816 4.795 50 10 JJCARM COc1cc(/C=C2/SC(=S)N(CCCC(=O)[O-])C2=O)ccc1OCc1ccccc1Cl ZINC000032694342 556471777 /nfs/dbraw/zinc/47/17/77/556471777.db2.gz ZBCQLDHCIVDPBM-XDHOZWIPSA-N -1 0 477.991 4.994 50 10 JJCARM O=C([O-])c1ccc2c(c1Nc1cccc3c1C(=O)c1ccccc1C3=O)C(=O)c1ccccc1C2=O ZINC000003879166 562929729 /nfs/dbraw/zinc/92/97/29/562929729.db2.gz DHXRVACQELJOKP-UHFFFAOYSA-N -1 0 473.440 4.679 50 10 JJCARM Cc1[n-]n(-c2ccccc2)c(=O)c1N=Nc1cc(OC(C)C)c(N2CCOCC2)cc1OC(C)C ZINC000008450756 569590971 /nfs/dbraw/zinc/59/09/71/569590971.db2.gz GSEKNFDROQWGJX-DEVZUPFRSA-N -1 0 479.581 4.973 50 10 JJCARM CCOc1cc(/C=C2\C(=O)[N-]N(c3ccccc3)C2=O)ccc1OCCCOc1ccc(C)cc1 ZINC000008453144 569591160 /nfs/dbraw/zinc/59/11/60/569591160.db2.gz RETWOFPUKCRNGV-HKOYGPOVSA-N -1 0 472.541 4.703 50 10 JJCARM COc1cc(S(=O)(=O)Nc2cccc(C)c2)ccc1N=Cc1c(C)[n-]n(-c2ccc(C)cc2)c1=O ZINC000008575650 569592040 /nfs/dbraw/zinc/59/20/40/569592040.db2.gz RRIYWKSCJXUFHN-XQNSMLJCSA-N -1 0 490.585 4.831 50 10 JJCARM COc1cccc(C=C2C(=O)[N-]C(=S)N(c3cccc(Br)c3)C2=O)c1OC(C)C ZINC000033768311 569634095 /nfs/dbraw/zinc/63/40/95/569634095.db2.gz VGOOBTRGZXHIOR-YBEGLDIGSA-N -1 0 475.364 4.917 50 10 JJCARM CN(C)c1ccc([C@H]2C(S(=O)(=O)c3ccccc3)=C([O-])C(=O)N2c2ccc(Cl)cc2)cc1 ZINC000071328673 569697076 /nfs/dbraw/zinc/69/70/76/569697076.db2.gz OVTBTQBBHRBHCV-NRFANRHFSA-N -1 0 468.962 4.737 50 10 JJCARM COC(=O)C[C@H](c1ccnc2ccccc21)c1c(=O)c(O)c([O-])c2c(O)cc(-c3ccccc3)oc1-2 ZINC000096221322 569738835 /nfs/dbraw/zinc/73/88/35/569738835.db2.gz VHEDHNVYYZPHLV-GOSISDBHSA-N -1 0 483.476 4.820 50 10 biogenic JJCARM O=c1[nH]c2cc3ccccc3cc2nc1-c1ccccc1[N-]S(=O)(=O)c1cccc2nsnc21 ZINC000096562607 569741210 /nfs/dbraw/zinc/74/12/10/569741210.db2.gz ZWNJVIAAMSTRKT-UHFFFAOYSA-N -1 0 485.550 4.549 50 10 JJCARM CCOC(=O)c1cc(-c2ccc(/C=C3\C(=O)[N-]N(c4cccc(Cl)c4)C3=O)o2)ccc1Cl ZINC000098087312 569750619 /nfs/dbraw/zinc/75/06/19/569750619.db2.gz CGEDSRYMARBJFS-LDADJPATSA-N -1 0 471.296 4.892 50 10 JJCARM COC(=O)c1ccc(N=Cc2c(=O)n(-c3ccc(OC(F)(F)F)cc3)[n-]c2C(F)(F)F)cc1 ZINC000100281596 569756729 /nfs/dbraw/zinc/75/67/29/569756729.db2.gz UQUNWYNORYLNHO-XNTDXEJSSA-N -1 0 473.329 4.633 50 10 JJCARM Cc1nn(-c2ccc([N+](=O)[O-])cc2)c(C)c1N=Cc1c(C)[n-]n(-c2ccc(Br)cc2)c1=O ZINC000103811829 569838060 /nfs/dbraw/zinc/83/80/60/569838060.db2.gz ZIDUUSJGPCWFTB-NDENLUEZSA-N -1 0 495.337 4.878 50 10 JJCARM CCOC(=O)c1c(C)c(C(=O)OC(C)(C)C)sc1N=Cc1c(C)[n-]n(-c2ccccc2)c1=O ZINC000044827051 569839408 /nfs/dbraw/zinc/83/94/08/569839408.db2.gz HKNIJQZPPOELLE-GHRIWEEISA-N -1 0 469.563 4.907 50 10 JJCARM CN(C)c1ccc(/C=C2/c3cc([N+](=O)[O-])cc(C(=O)[O-])c3-c3c2cc([N+](=O)[O-])cc3[N+](=O)[O-])cc1 ZINC000104035425 569839980 /nfs/dbraw/zinc/83/99/80/569839980.db2.gz KLCMJCGHEHRSAA-APSNUPSMSA-N -1 0 476.401 4.745 50 10 JJCARM Cc1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@H](c4cc(Br)ccc4O)[C@@H]3C2=O)cc1 ZINC000229881596 570041799 /nfs/dbraw/zinc/04/17/99/570041799.db2.gz MCTZZBJYGKWRPP-BHDDXSALSA-N -1 0 479.330 4.514 50 10 JJCARM Cc1ccccc1N1OC2=C([O-])N(c3ccc(Cl)cc3)C(=O)[C@@H]2[C@H]1c1ccc(N(C)C)cc1 ZINC000238900763 570047580 /nfs/dbraw/zinc/04/75/80/570047580.db2.gz JUCJQPXQYLYHBW-SMIHKQSGSA-N -1 0 461.949 4.766 50 10 JJCARM Cc1cc(/C=C2/C(=O)[N-]C(=S)N(c3ccc(Br)cc3)C2=O)c(C)n1-c1ccccc1 ZINC000000977478 193995632 /nfs/dbraw/zinc/99/56/32/193995632.db2.gz GGFQJGDPURNHAR-MOSHPQCFSA-N -1 0 480.387 4.688 50 10 JJCARM O=C([O-])c1ccc(NC(=O)CCCN2C(=O)/C(=C/c3ccccc3Cl)SC2=S)cc1 ZINC000001799648 194142440 /nfs/dbraw/zinc/14/24/40/194142440.db2.gz JUXWHIAJTMLJPO-ATVHPVEESA-N -1 0 460.964 4.658 50 10 JJCARM CCOC(=O)c1ccc(-c2ccc(/C=C3/C(=O)[N-]N(c4ccc(C)c(Cl)c4)C3=O)o2)cc1 ZINC000002945652 194175733 /nfs/dbraw/zinc/17/57/33/194175733.db2.gz YNUQWGWEKXAHHQ-UYRXBGFRSA-N -1 0 450.878 4.547 50 10 JJCARM Cc1cc([N+](=O)[O-])ccc1-c1ccc(C=C2C(=O)[N-]C(=S)N(c3cccc(F)c3)C2=O)o1 ZINC000003003981 194200125 /nfs/dbraw/zinc/20/01/25/194200125.db2.gz ZIHDZJZWIHXNGV-WOJGMQOQSA-N -1 0 451.435 4.974 50 10 JJCARM O=C([O-])CN1C(=O)/C(=C/c2cn(Cc3c(F)cccc3Cl)c3ccccc23)SC1=S ZINC000003642058 194347574 /nfs/dbraw/zinc/34/75/74/194347574.db2.gz YWFUDFOXBPTTDK-LSCVHKIXSA-N -1 0 460.939 4.768 50 10 JJCARM O=C([O-])c1ccc(Nc2cc(N3CCC(=O)CC3)c3noc4c3c2C(=O)c2ccccc2-4)cc1 ZINC000003742054 194359683 /nfs/dbraw/zinc/35/96/83/194359683.db2.gz SKOKSYNLUCUEJA-UHFFFAOYSA-N -1 0 453.454 4.650 50 10 JJCARM COc1ccc(N2C(=O)/C(=C\c3cn(Cc4ccccc4F)c4ccccc34)C(=O)[N-]C2=S)cc1 ZINC000006181682 194418617 /nfs/dbraw/zinc/41/86/17/194418617.db2.gz VQDJDQFPGVNFMV-HMAPJEAMSA-N -1 0 485.540 4.669 50 10 JJCARM O=C(COc1ccc(C=C2C(=O)[N-]C(=S)N(c3ccc(F)cc3)C2=O)cc1)Nc1ccccc1 ZINC000009907490 195018091 /nfs/dbraw/zinc/01/80/91/195018091.db2.gz GCYCVNIISWHJHK-KGENOOAVSA-N -1 0 475.501 4.515 50 10 JJCARM CCC[C@@H](C(=O)[O-])N1C(=O)/C(=C\c2ccc(-c3ccc(C(=O)OCC)cc3)o2)SC1=S ZINC000009884868 195014046 /nfs/dbraw/zinc/01/40/46/195014046.db2.gz DFDSVGAMAPEFRU-IQFISFIMSA-N -1 0 459.545 4.578 50 10 JJCARM Cc1ccccc1N1OC2=C([O-])N(c3cccc(Cl)c3)C(=O)[C@@H]2[C@@H]1c1ccc(N(C)C)cc1 ZINC000102862075 130333125 /nfs/dbraw/zinc/33/31/25/130333125.db2.gz FRDITJHYSUICSB-SGNDLWITSA-N -1 0 461.949 4.766 50 10 JJCARM CCOc1c(Cl)cc(C=C2C(=O)[N-]C(=O)N(c3cccc([N+](=O)[O-])c3)C2=O)cc1Cl ZINC000016226233 520594178 /nfs/dbraw/zinc/59/41/78/520594178.db2.gz LIAWXIIZRJKYHG-AWNIVKPZSA-N -1 0 450.234 4.807 50 10 JJCARM CCOc1cc(/C=C2\C(=O)N(c3ccc(Cl)cc3)N=C2C(F)(F)F)cc([N+](=O)[O-])c1[O-] ZINC000016116175 520629824 /nfs/dbraw/zinc/62/98/24/520629824.db2.gz KJHDESSHBKXARO-QPEQYQDCSA-N -1 0 455.776 4.701 50 10 JJCARM Cc1[n-]n(-c2ccc(C)cc2)c(=O)c1C=Nc1ncc(Br)cc1Br ZINC000008440243 520893502 /nfs/dbraw/zinc/89/35/02/520893502.db2.gz SNHZQRYPEYWBBZ-NTEUORMPSA-N -1 0 450.134 4.634 50 10 JJCARM CCOc1ccc(N2C(=O)C(=Cc3ccc(-c4cccc([N+](=O)[O-])c4)o3)C(=O)[N-]C2=S)cc1 ZINC000002303456 521033782 /nfs/dbraw/zinc/03/37/82/521033782.db2.gz GAJVVRCLKZZTGJ-CPNJWEJPSA-N -1 0 463.471 4.925 50 10 JJCARM CCOc1cccc(N2C(=O)C(=Cc3ccc(-c4cccc([N+](=O)[O-])c4)o3)C(=O)[N-]C2=S)c1 ZINC000001203870 521382562 /nfs/dbraw/zinc/38/25/62/521382562.db2.gz JSRMMFQHUYGHMB-CPNJWEJPSA-N -1 0 463.471 4.925 50 10 JJCARM CCCN1C(=O)/C(=C/c2ccc(-c3cc(C(=O)[O-])ccc3C)o2)C(=O)N(c2ccccc2)C1=S ZINC000004662461 521698591 /nfs/dbraw/zinc/69/85/91/521698591.db2.gz RFEGWTLHTKGNIZ-QNGOZBTKSA-N -1 0 474.538 4.907 50 10 JJCARM COc1cc(/C=C2/C(=O)[N-]N(c3ccccc3)C2=O)cc(Cl)c1OCCCOc1ccccc1 ZINC000033424428 521950308 /nfs/dbraw/zinc/95/03/08/521950308.db2.gz TWTDNABFTRZMGW-QNGOZBTKSA-N -1 0 478.932 4.658 50 10 JJCARM COc1ccc(-c2ccc(/C=C3/SC(=S)N([C@H](CC(C)C)C(=O)[O-])C3=O)o2)c([N+](=O)[O-])c1 ZINC000016694908 523128150 /nfs/dbraw/zinc/12/81/50/523128150.db2.gz VGFVLUHLLIEBFX-VHWUNXFSSA-N -1 0 476.532 4.564 50 10 JJCARM CCc1cc2c(=O)c(-c3nc(C)cs3)coc2c([C@H](c2ccco2)N2CCOCC2)c1[O-] ZINC000020412151 523843894 /nfs/dbraw/zinc/84/38/94/523843894.db2.gz CEWPRQWXEUBGMC-FQEVSTJZSA-N -1 0 452.532 4.508 50 10 JJCARM Cc1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccccc3OCc3cccc([N+](=O)[O-])c3)C2=O)cc1Cl ZINC000009259971 524926868 /nfs/dbraw/zinc/92/68/68/524926868.db2.gz ZZSCMTTZUSBGHO-NDENLUEZSA-N -1 0 491.887 4.802 50 10 JJCARM Cc1cc(C=C2C(=O)[N-]C(=S)N(c3ccc(C)cc3)C2=O)c(C)n1-c1ccc([N+](=O)[O-])cc1 ZINC000001195149 526086064 /nfs/dbraw/zinc/08/60/64/526086064.db2.gz DUISTVSWODOTSU-FYJGNVAPSA-N -1 0 460.515 4.982 50 10 JJCARM [O-]c1c(Br)cc(Br)cc1CN1CCN(c2cccc(Cl)c2)CC1 ZINC000016662854 526324253 /nfs/dbraw/zinc/32/42/53/526324253.db2.gz QXMRSXZOSXMNJJ-UHFFFAOYSA-N -1 0 460.597 4.893 50 10 JJCARM O=C([O-])c1cc(-c2ccc(/C=C3/SC(=O)N(CC(=O)Nc4ccccc4)C3=O)o2)ccc1Cl ZINC000008439153 526341248 /nfs/dbraw/zinc/34/12/48/526341248.db2.gz OTDUIQIFHBAXNW-YBFXNURJSA-N -1 0 482.901 4.973 50 10 JJCARM O=C1N=C(Nc2ccccc2)SC1=Cc1cc(Br)c([O-])c(Br)c1 ZINC000015011997 527044929 /nfs/dbraw/zinc/04/49/29/527044929.db2.gz LBRPIXNVKKLUFC-MDWZMJQESA-N -1 0 454.143 5.000 50 10 JJCARM Cc1c(/C=C2/C(=O)[N-]C(=S)N(c3ccccc3F)C2=O)c2ccccc2n1Cc1ccccc1 ZINC000000631967 553718607 /nfs/dbraw/zinc/71/86/07/553718607.db2.gz UNFMYKANISNQDR-QNGOZBTKSA-N -1 0 469.541 4.968 50 10 JJCARM Cc1ccccc1COc1ccc(Br)cc1/C=C1\C(=O)[N-]N(c2ccccc2)C1=O ZINC000000640854 553723706 /nfs/dbraw/zinc/72/37/06/553723706.db2.gz METCZUXBFMJMPY-KGENOOAVSA-N -1 0 463.331 4.798 50 10 JJCARM CCOc1cc(/C=C2/C(=O)[N-]N(c3ccc(C)c(Cl)c3)C2=O)ccc1OC(=O)c1cccs1 ZINC000000660442 553739176 /nfs/dbraw/zinc/73/91/76/553739176.db2.gz RTVCEKFIXQRTIX-BOPFTXTBSA-N -1 0 482.945 4.789 50 10 JJCARM CCOc1ccc2ccccc2c1/C=C1\C(=O)[N-]C(=S)N(c2ccc(Br)cc2)C1=O ZINC000000665116 553741747 /nfs/dbraw/zinc/74/17/47/553741747.db2.gz NMPBZOVYNFAYDU-CPNJWEJPSA-N -1 0 481.371 4.832 50 10 JJCARM CCc1cccc(C)c1-n1c(C)cc(/C=C2/C(=O)[N-]C(=S)N(c3ccccc3F)C2=O)c1C ZINC000000977386 553889612 /nfs/dbraw/zinc/88/96/12/553889612.db2.gz KJFXWSSVZJNVHQ-ZHZULCJRSA-N -1 0 461.562 4.935 50 10 JJCARM CC(C)(C)c1ccc(OCCOc2ccc(/C=C3\C(=O)[N-]N(c4ccccc4)C3=O)cc2)cc1 ZINC000001783914 553988615 /nfs/dbraw/zinc/98/86/15/553988615.db2.gz HYRPNEBHVZMXKI-NCELDCMTSA-N -1 0 456.542 4.903 50 10 JJCARM CCc1ccccc1N1C(=O)/C(=C/c2cccn2-c2ccc(Br)cc2)C(=O)[N-]C1=S ZINC000002156328 554072684 /nfs/dbraw/zinc/07/26/84/554072684.db2.gz PGCNFBLKHXXMBR-XMHGGMMESA-N -1 0 480.387 4.634 50 10 JJCARM O=C1[N-]C(=O)N(c2ccc(F)cc2)C(=O)/C1=C/c1cccn1Cc1ccc(Cl)cc1Cl ZINC000002224693 554102667 /nfs/dbraw/zinc/10/26/67/554102667.db2.gz GQDZRJWHQGRWAD-WQRHYEAKSA-N -1 0 458.276 4.649 50 10 JJCARM Cc1cccc(OCCn2cc(/C=C3/C(=O)[N-]C(=O)N(c4ccc(F)cc4)C3=O)c3ccccc32)c1 ZINC000002238650 554108708 /nfs/dbraw/zinc/10/87/08/554108708.db2.gz GUJVZZOFNUGDKG-JLPGSUDCSA-N -1 0 483.499 4.834 50 10 JJCARM CCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(CC(=O)[O-])C2=O)c(C)c1 ZINC000002363971 554166755 /nfs/dbraw/zinc/16/67/55/554166755.db2.gz NQNKYXVQVXRSNB-BKUYFWCQSA-N -1 0 493.610 4.922 50 10 JJCARM O=C([O-])c1cccc(Nc2cc(N3CCC4(CC3)OCCO4)c3noc4c3c2C(=O)c2ccccc2-4)c1 ZINC000002494288 554227996 /nfs/dbraw/zinc/22/79/96/554227996.db2.gz KJUIZBVQVBCYQY-UHFFFAOYSA-N -1 0 497.507 4.824 50 10 JJCARM COc1ccc(N2C(=O)C(=Cc3cc(C)n(-c4ccc(F)cc4)c3C)C(=O)[N-]C2=S)c(OC)c1 ZINC000002829038 554367296 /nfs/dbraw/zinc/36/72/96/554367296.db2.gz BITPBCKFSYWSTA-UDWIEESQSA-N -1 0 479.533 4.922 50 10 JJCARM Cc1ccc(NC2=NC(=O)C(=Cc3cc(Br)ccc3OCC(=O)[O-])S2)cc1Cl ZINC000006859863 554559002 /nfs/dbraw/zinc/55/90/02/554559002.db2.gz KZBDMLUKFHOOQO-APSNUPSMSA-N -1 0 481.755 4.957 50 10 JJCARM O=C1[N-]C(=S)N(c2cccc(Cl)c2Cl)C(=O)/C1=C\c1ccc(-c2ccc([N+](=O)[O-])cc2)o1 ZINC000006974287 554562929 /nfs/dbraw/zinc/56/29/29/554562929.db2.gz QCBOGXWOFQEXFO-UVTDQMKNSA-N -1 0 488.308 4.993 50 10 JJCARM O=C1[N-]C(=O)N(c2ccccc2F)C(=O)/C1=C\c1cc(Cl)ccc1OCc1ccc([N+](=O)[O-])cc1 ZINC000007003450 554563201 /nfs/dbraw/zinc/56/32/01/554563201.db2.gz XGAPMFLSMNOPPE-PDGQHHTCSA-N -1 0 495.850 4.633 50 10 JJCARM O=C1[N-]C(=S)N(c2ccccc2)C(=O)/C1=C\c1ccc(OCc2ccccc2F)c(Cl)c1 ZINC000008383662 554566955 /nfs/dbraw/zinc/56/69/55/554566955.db2.gz FKTORXUWFGNHLK-PDGQHHTCSA-N -1 0 466.921 4.889 50 10 JJCARM O=C1[N-]C(=S)N(c2ccccc2)C(=O)/C1=C\c1cc(Cl)ccc1OCc1ccccc1F ZINC000008383744 554567089 /nfs/dbraw/zinc/56/70/89/554567089.db2.gz SULCSQNKSFOKCR-UYRXBGFRSA-N -1 0 466.921 4.889 50 10 JJCARM CCOc1cc(/C=C2\C(=O)[N-]N(c3ccccc3)C2=O)ccc1OCCOc1cc(C)cc(C)c1 ZINC000008407905 554577144 /nfs/dbraw/zinc/57/71/44/554577144.db2.gz BWZTXIXUIWFNQP-JJIBRWJFSA-N -1 0 472.541 4.621 50 10 JJCARM CC[C@H](C(=O)[O-])N1C(=O)/C(=C\c2ccc(-c3ccc(Cl)cc3[N+](=O)[O-])o2)SC1=S ZINC000008825091 554712991 /nfs/dbraw/zinc/71/29/91/554712991.db2.gz XEACFTVVJCQJMX-AZZDOICSSA-N -1 0 452.897 4.573 50 10 JJCARM Cc1cc(C=C2C(=O)[N-]C(=S)N(c3cccc(C)c3)C2=O)c(C)n1-c1cccc([N+](=O)[O-])c1 ZINC000008997269 554858561 /nfs/dbraw/zinc/85/85/61/554858561.db2.gz RIZDGONQIHKFAD-CIAFOILYSA-N -1 0 460.515 4.982 50 10 JJCARM Cc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cn(Cc4ccccc4F)c4ccccc34)C2=O)cc1 ZINC000009076571 554887898 /nfs/dbraw/zinc/88/78/98/554887898.db2.gz BJQOGJDHFSZNRS-HMAPJEAMSA-N -1 0 453.473 4.804 50 10 JJCARM Cc1cc(/C=C2/SC(=O)N(CC(=O)[O-])C2=O)c(C)n1-c1ccc(OCc2ccccc2)cc1 ZINC000009264926 555040070 /nfs/dbraw/zinc/04/00/70/555040070.db2.gz HIBYQIFIUAKZIZ-LPYMAVHISA-N -1 0 462.527 4.794 50 10 JJCARM O=C([O-])CN1C(=O)/C(=C\c2ccc(-c3ccc(Br)cc3Cl)o2)SC1=S ZINC000009310663 555086777 /nfs/dbraw/zinc/08/67/77/555086777.db2.gz FBPNUWUEQSAVKP-AWNIVKPZSA-N -1 0 458.742 4.648 50 10 JJCARM O=C1[N-]C(=S)N(c2ccccc2F)C(=O)/C1=C/c1cn(Cc2ccccc2F)c2ccccc12 ZINC000009311605 555088165 /nfs/dbraw/zinc/08/81/65/555088165.db2.gz RIQXPDWTEPZJDC-CPNJWEJPSA-N -1 0 473.504 4.799 50 10 JJCARM Cc1ccc(N2C(=O)/C(=C\c3cn(Cc4ccccc4)c4ccccc34)C(=O)[N-]C2=S)cc1 ZINC000009331194 555101038 /nfs/dbraw/zinc/10/10/38/555101038.db2.gz HUWDHUYRXRNTIJ-HAHDFKILSA-N -1 0 451.551 4.829 50 10 JJCARM CCOc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cn(Cc4ccccc4)c4ccccc34)C2=O)cc1 ZINC000009339698 555108433 /nfs/dbraw/zinc/10/84/33/555108433.db2.gz KWWLQRAZUIFFMX-JLPGSUDCSA-N -1 0 465.509 4.755 50 10 JJCARM COc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cc(C)n(-c4ccccc4C)c3C)C2=O)cc1Cl ZINC000013549811 555491294 /nfs/dbraw/zinc/49/12/94/555491294.db2.gz IGEXQZLGUDMRFN-UNOMPAQXSA-N -1 0 463.921 4.731 50 10 JJCARM Cc1cc(/C=C2/C(=O)[N-]C(=S)N(c3ccc(F)cc3)C2=O)c(C)n1-c1ccc(Cl)cc1 ZINC000019877624 555524566 /nfs/dbraw/zinc/52/45/66/555524566.db2.gz HEYFDNQWMDTPNM-NDENLUEZSA-N -1 0 453.926 4.718 50 10 JJCARM COc1cc(C=C2C(=O)[N-]C(=O)N(Cc3ccco3)C2=O)ccc1OCCOc1ccc(C)c(C)c1 ZINC000013687097 555580492 /nfs/dbraw/zinc/58/04/92/555580492.db2.gz JQFHUIOCQCUPSC-HMAPJEAMSA-N -1 0 490.512 4.865 50 10 JJCARM O=C1[C@@H]2ON(c3ccccc3)[C@H](c3cc(Cl)cc(Cl)c3[O-])[C@H]2C(=O)N1c1ccc(F)cc1 ZINC000013787919 555619691 /nfs/dbraw/zinc/61/96/91/555619691.db2.gz GOSURHXZEBZUIP-SFHLNBCPSA-N -1 0 473.287 4.889 50 10 JJCARM O=C1[N-]C(=O)N(c2ccc(Br)cc2)C(=O)C1=Cc1cccn1-c1cccc([N+](=O)[O-])c1 ZINC000020210219 555702889 /nfs/dbraw/zinc/70/28/89/555702889.db2.gz UOHFBUOGNYREDJ-PDGQHHTCSA-N -1 0 481.262 4.655 50 10 JJCARM O=C1[N-]C(=O)N(c2ccc(Br)cc2)C(=O)C1=Cc1cccn1-c1ccc([N+](=O)[O-])cc1 ZINC000020210215 555702899 /nfs/dbraw/zinc/70/28/99/555702899.db2.gz MGCRTLFQHUDWPS-PDGQHHTCSA-N -1 0 481.262 4.655 50 10 JJCARM CCOc1ccc(-c2ccc(C=C3C(=O)[N-]C(=O)N(Cc4ccccc4)C3=O)o2)c([N+](=O)[O-])c1 ZINC000020238589 555732463 /nfs/dbraw/zinc/73/24/63/555732463.db2.gz QLWIDXHYBSJFTK-UNOMPAQXSA-N -1 0 461.430 4.756 50 10 JJCARM Cc1ccc(N2[N-]C(=O)/C(=C\c3ccc(-c4cc([N+](=O)[O-])ccc4Cl)o3)C2=O)cc1Cl ZINC000022289229 555917867 /nfs/dbraw/zinc/91/78/67/555917867.db2.gz VAZNVSMZIKOGSF-MHWRWJLKSA-N -1 0 458.257 4.931 50 10 JJCARM CCOC(=O)c1ccc(-c2ccc(/C=C3\C(=O)[N-]C(=S)N(c4cc(C)cc(C)c4)C3=O)o2)cc1 ZINC000022358329 555925124 /nfs/dbraw/zinc/92/51/24/555925124.db2.gz WZKJQQPXFSSVPC-KGENOOAVSA-N -1 0 474.538 4.571 50 10 JJCARM CCc1ccc(/C=C2/SC(=S)N(CCCC(=O)Nc3cccc(C(=O)[O-])c3)C2=O)cc1 ZINC000015800095 556008409 /nfs/dbraw/zinc/00/84/09/556008409.db2.gz JNWWAMLNHTUZAY-CPNJWEJPSA-N -1 0 454.573 4.567 50 10 JJCARM COc1cc(/C=C2/C(=O)[N-]C(=O)N(c3cc(C(F)(F)F)ccc3Cl)C2=O)cc(Cl)c1OC ZINC000015799897 556008432 /nfs/dbraw/zinc/00/84/32/556008432.db2.gz MSVIJNUANTYOAL-WZUFQYTHSA-N -1 0 489.233 4.696 50 10 JJCARM CC(C)Oc1ccc(/C=C2/C(=O)[N-]C(=O)N(c3cc(C(F)(F)F)ccc3Cl)C2=O)cc1 ZINC000015821718 556010198 /nfs/dbraw/zinc/01/01/98/556010198.db2.gz HIGXPLLEJBSNNZ-DHDCSXOGSA-N -1 0 452.816 4.812 50 10 JJCARM O=C1[N-]C(=O)N(c2cccc([N+](=O)[O-])c2)C(=O)C1=Cc1ccccc1OCc1ccccc1F ZINC000015837494 556020895 /nfs/dbraw/zinc/02/08/95/556020895.db2.gz UVIOPMHQAWXYNM-XDHOZWIPSA-N -1 0 461.405 4.820 50 10 JJCARM Cc1cc(C=C2C(=O)[N-]C(=S)N(c3ccccc3F)C2=O)c(C)n1-c1ccc2c(c1)OCO2 ZINC000017167388 556230323 /nfs/dbraw/zinc/23/03/23/556230323.db2.gz FIXFIOUEUGFGEF-LICLKQGHSA-N -1 0 463.490 4.634 50 10 JJCARM O=C1[N-]C(=O)N(Cc2ccco2)C(=O)/C1=C\c1cn(Cc2ccccc2Cl)c2ccccc12 ZINC000018190325 556300877 /nfs/dbraw/zinc/30/08/77/556300877.db2.gz AVJOGAYBBSNEKY-NDENLUEZSA-N -1 0 459.889 4.598 50 10 JJCARM CCN1CCN(Cc2c([O-])ccc3c(=O)c(Oc4cccc(C)c4)c(C(F)(F)F)oc32)CC1 ZINC000019791780 556371001 /nfs/dbraw/zinc/37/10/01/556371001.db2.gz IKHILEKZBAFYOM-UHFFFAOYSA-N -1 0 462.468 4.756 50 10 biogenic JJCARM Cc1cc(C)cc(Oc2c(=O)c3ccc([O-])c(CN4CCN(C)CC4)c3oc2C(F)(F)F)c1 ZINC000019791759 556371098 /nfs/dbraw/zinc/37/10/98/556371098.db2.gz ZVYSKOYVOSUSKU-UHFFFAOYSA-N -1 0 462.468 4.674 50 10 biogenic JJCARM N=C1/C(=C/c2ccc(-c3cccc(C(=O)[O-])c3)o2)C(=O)N=C2SC(c3ccccc3Cl)=NN21 ZINC000030828565 556375406 /nfs/dbraw/zinc/37/54/06/556375406.db2.gz HRSRGODOQCOGFY-HFUGBDTNSA-N -1 0 476.901 4.966 50 10 JJCARM CC[C@@H](C(=O)[O-])N1C(=O)/C(=C\c2ccc(OCc3ccccc3Cl)c(OC)c2)SC1=S ZINC000032694372 556472010 /nfs/dbraw/zinc/47/20/10/556472010.db2.gz WCTKFJMLDONRNI-ZVCOJXFSSA-N -1 0 477.991 4.992 50 10 JJCARM Cc1ccc(/C=C2/SC(=S)N(CCCCCC(=O)Nc3ccc(O)c(C(=O)[O-])c3)C2=O)cc1 ZINC000032701761 556472191 /nfs/dbraw/zinc/47/21/91/556472191.db2.gz NEEYTFHLJWOXRT-DEDYPNTBSA-N -1 0 484.599 4.799 50 10 JJCARM Cc1ccc(/C=C2/SC(=S)N(CCCCCC(=O)Nc3ccc(C(=O)[O-])c(O)c3)C2=O)cc1 ZINC000032701759 556472216 /nfs/dbraw/zinc/47/22/16/556472216.db2.gz RNICWTYEMLCCAS-DEDYPNTBSA-N -1 0 484.599 4.799 50 10 JJCARM CCc1c(-c2ccc(F)cc2)nn2c1N[C@H](c1ccccc1O)[C@@H](c1ccccc1)[C@]2(O)C(=O)[O-] ZINC000072333457 569703296 /nfs/dbraw/zinc/70/32/96/569703296.db2.gz UKSDVVVBOFVOSY-GYZWWNDVSA-N -1 0 473.504 4.638 50 10 JJCARM CC(C)Oc1ccccc1[C@@H]1CC(=O)Oc2cc([O-])c3c(=O)cc(-c4ccc(O)c(O)c4)oc3c21 ZINC000096114630 569733675 /nfs/dbraw/zinc/73/36/75/569733675.db2.gz HRQRAFCZQVOBCG-INIZCTEOSA-N -1 0 474.465 4.805 50 10 biogenic JJCARM O=C1C[C@H](c2ccc(F)c(F)c2F)c2c(c(O)c(=O)c3c([O-])cc(-c4ccccc4)oc2-3)O1 ZINC000096117524 569735775 /nfs/dbraw/zinc/73/57/75/569735775.db2.gz GLDACDMBZVXPOM-GFCCVEGCSA-N -1 0 454.356 4.730 50 10 JJCARM CC(C)Oc1ccccc1[C@@H]1CC(=O)Oc2cc([O-])c3c(=O)c(O)c(-c4ccc(O)c(O)c4)oc3c21 ZINC000096221158 569738508 /nfs/dbraw/zinc/73/85/08/569738508.db2.gz PANGMBJSCNNIEI-HNNXBMFYSA-N -1 0 490.464 4.511 50 10 biogenic JJCARM COC(=O)C[C@H](c1ccc2ncccc2c1)c1c(=O)c(O)c([O-])c2c(O)cc(-c3ccccc3)oc1-2 ZINC000096221168 569738672 /nfs/dbraw/zinc/73/86/72/569738672.db2.gz FYBGGLUFACHTSZ-GOSISDBHSA-N -1 0 483.476 4.820 50 10 biogenic JJCARM O=c1cc(-c2ccc(O)c(O)c2)oc2c1c([O-])cc1c2[C@@H](c2cccc3cccnc32)CC(=O)O1 ZINC000096222453 569739560 /nfs/dbraw/zinc/73/95/60/569739560.db2.gz DKYHDVPTDHJQSM-MRXNPFEDSA-N -1 0 467.433 4.566 50 10 biogenic JJCARM COC(=O)C[C@H](c1cccc(OC(F)F)c1)c1c(=O)c(O)c([O-])c2c(O)cc(-c3ccccc3)oc1-2 ZINC000096222486 569739622 /nfs/dbraw/zinc/73/96/22/569739622.db2.gz FSUBBWCUFHNODK-MRXNPFEDSA-N -1 0 498.434 4.873 50 10 biogenic JJCARM Cc1cc(C)cc(N2C(=O)[N-]C(=O)C(=CNCCC(c3ccccc3)c3ccccc3)C2=O)c1 ZINC000101036667 569780246 /nfs/dbraw/zinc/78/02/46/569780246.db2.gz NKPODRVPSMOABD-BWAHOGKJSA-N -1 0 453.542 4.582 50 10 JJCARM CCOc1cc(C=C2C(=O)[N-]C(=O)N(c3cc(C)cc(C)c3)C2=O)cc(Br)c1O ZINC000038166662 569799758 /nfs/dbraw/zinc/79/97/58/569799758.db2.gz PDKZBJZVHPECSC-NVNXTCNLSA-N -1 0 459.296 4.677 50 10 JJCARM COc1cc(S(=O)(=O)Nc2ccc(C)cc2)ccc1N=Cc1c(C)[n-]n(-c2ccccc2)c1=O ZINC000103872622 569838725 /nfs/dbraw/zinc/83/87/25/569838725.db2.gz GRZFYHOUXKAXSB-CJLVFECKSA-N -1 0 476.558 4.523 50 10 JJCARM O=C([O-])c1ccc(NS(=O)(=O)c2ccc3c(c2)[C@@H]2C=CC[C@H]2[C@H](c2cccc([N+](=O)[O-])c2)N3)cc1 ZINC000245240473 570058154 /nfs/dbraw/zinc/05/81/54/570058154.db2.gz VYFPVLLDAYUNLQ-LGVFNWMJSA-N -1 0 491.525 4.920 50 10 JJCARM Cc1cc(-c2ccc(/C=C3/C(=O)[N-]C(=O)N(C4CCCCC4)C3=O)o2)ccc1Br ZINC000001088468 194021794 /nfs/dbraw/zinc/02/17/94/194021794.db2.gz XUBOKCMYWMEKBH-ATVHPVEESA-N -1 0 457.324 4.812 50 10 JJCARM Cc1[n-]n(-c2ccc(Cl)cc2)c(=O)c1C=Nc1ncc(Br)cc1Br ZINC000001192390 194066189 /nfs/dbraw/zinc/06/61/89/194066189.db2.gz QIBAIFCRUICZRQ-JYRVWZFOSA-N -1 0 470.552 4.979 50 10 JJCARM O=C([O-])CN1C(=O)/C(=C\c2cn(-c3ccccc3)nc2-c2cc3ccccc3o2)SC1=S ZINC000002703425 194164310 /nfs/dbraw/zinc/16/43/10/194164310.db2.gz ALOGGYZHEGISPI-YBFXNURJSA-N -1 0 461.524 4.571 50 10 JJCARM COc1ccc2ccc(OC)c(/C=C3\C(=O)[N-]C(=S)N(c4cccc(Cl)c4Cl)C3=O)c2c1 ZINC000002972882 194189429 /nfs/dbraw/zinc/18/94/29/194189429.db2.gz UMXFTHYYYFHCNU-LFIBNONCSA-N -1 0 487.364 4.995 50 10 JJCARM O=S(=O)([N-]c1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1)c1cc(Cl)ccc1Cl ZINC000012605740 195051219 /nfs/dbraw/zinc/05/12/19/195051219.db2.gz REABVWYNWTXJBU-UHFFFAOYSA-N -1 0 475.350 4.734 50 10 JJCARM CCN(CC)c1ccc(/C=C2\C(=O)[N-]N(c3ccc(Br)cc3)C2=O)c(OC(C)C)c1 ZINC000033291452 520880431 /nfs/dbraw/zinc/88/04/31/520880431.db2.gz FKGLRISPWBXIPW-DEDYPNTBSA-N -1 0 472.383 4.544 50 10 JJCARM COc1cc(C=C2C(=O)[N-]C(=O)N(c3ccccc3C)C2=O)ccc1OCCOc1ccccc1 ZINC000002937035 521946309 /nfs/dbraw/zinc/94/63/09/521946309.db2.gz ONGOWCDOLNZOMC-LTGZKZEYSA-N -1 0 472.497 4.968 50 10 JJCARM COc1cc(/C=C2\C(=O)[N-]N(c3ccccc3F)C2=O)ccc1OCc1ccccc1Cl ZINC000012419522 521963903 /nfs/dbraw/zinc/96/39/03/521963903.db2.gz UQLYWSDUMHKLLF-SFQUDFHCSA-N -1 0 452.869 4.528 50 10 JJCARM COC(=O)c1cccc(-c2ccc(/C=C3\C(=O)N(c4cccc(C(=O)[O-])c4)N=C3C(F)(F)F)o2)c1 ZINC000002125649 522189339 /nfs/dbraw/zinc/18/93/39/522189339.db2.gz RYXKZJIRTNQUKS-PDGQHHTCSA-N -1 0 484.386 4.780 50 10 JJCARM COc1ccc(-c2ccc(/C=C3/SC(=S)N([C@H](C(=O)[O-])c4ccccc4)C3=O)o2)c([N+](=O)[O-])c1 ZINC000016694902 523127677 /nfs/dbraw/zinc/12/76/77/523127677.db2.gz MIHVRSCYJLGIPN-RQRMZWKBSA-N -1 0 496.522 4.891 50 10 JJCARM COc1ccc(-c2nn(-c3ccccc3)cc2/C=C2/CCn3c2nc2cc(C(=O)[O-])ccc2c3=O)cc1 ZINC000033383392 523239876 /nfs/dbraw/zinc/23/98/76/523239876.db2.gz XONWRYZKNVVAAV-CYVLTUHYSA-N -1 0 490.519 4.900 50 10 JJCARM Cc1ccc(OCCCOc2ccc(/C=C3/C(=O)[N-]C(=O)N(c4ccc(F)cc4)C3=O)cc2)cc1 ZINC000012285251 525412558 /nfs/dbraw/zinc/41/25/58/525412558.db2.gz MZTODITWPAMGAP-ULJHMMPZSA-N -1 0 474.488 4.648 50 10 JJCARM O=C([O-])c1ccc(-c2ccc(/C=C3/SC(=S)N(c4ccc([N+](=O)[O-])cc4)C3=O)o2)cc1 ZINC000004155196 526357804 /nfs/dbraw/zinc/35/78/04/526357804.db2.gz GACQCEMDDWKFKH-WOJGMQOQSA-N -1 0 452.469 4.959 50 10 JJCARM O=C1[N-]N(c2ccccc2)C(=O)/C1=C\c1cccc(Oc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1 ZINC000016488262 527081266 /nfs/dbraw/zinc/08/12/66/527081266.db2.gz CTBQIZYFTVBKHZ-LDADJPATSA-N -1 0 469.375 4.867 50 10 JJCARM Cc1nc2c(C(=O)NCCc3ccc(Cl)cc3)c[n-]n2c(=O)c1Cc1ccc(Cl)cc1 ZINC000008592919 527092772 /nfs/dbraw/zinc/09/27/72/527092772.db2.gz MCDQXVFAEOXYBT-UHFFFAOYSA-N -1 0 455.345 4.613 50 10 JJCARM O=C([O-])CN1C(=O)/C(=C\c2ccc(-c3ccc(Br)c(Cl)c3)o2)SC1=S ZINC000015012043 527608445 /nfs/dbraw/zinc/60/84/45/527608445.db2.gz XZNYVRRDQPKNPI-AWNIVKPZSA-N -1 0 458.742 4.648 50 10 JJCARM COc1cc(/C=C2\C(=O)[N-]N(c3ccccc3)C2=O)cc(Br)c1OCc1ccccc1C ZINC000000640721 553723461 /nfs/dbraw/zinc/72/34/61/553723461.db2.gz WQQSEGUFQCEWGY-UDWIEESQSA-N -1 0 493.357 4.807 50 10 JJCARM Cc1ccc(COc2ccc(Br)cc2/C=C2\C(=O)[N-]N(c3ccccc3)C2=O)cc1 ZINC000000640864 553723756 /nfs/dbraw/zinc/72/37/56/553723756.db2.gz NRBRBYVBOMTWGN-KGENOOAVSA-N -1 0 463.331 4.798 50 10 JJCARM Cc1ccc(C2=NC(=O)/C(=C/c3cc(Br)c([O-])c(O)c3Br)S2)cc1 ZINC000000868343 553807501 /nfs/dbraw/zinc/80/75/01/553807501.db2.gz MTTVIEULRKSDBO-GHXNOFRVSA-N -1 0 469.154 4.992 50 10 JJCARM O=C(COc1ccc(C=C2C(=O)[N-]C(=O)N(c3ccc(O)cc3)C2=O)cc1Cl)Nc1ccccc1 ZINC000001112196 553909486 /nfs/dbraw/zinc/90/94/86/553909486.db2.gz JYFIUASCULFDJG-XDHOZWIPSA-N -1 0 491.887 4.570 50 10 JJCARM Cc1ccc(S(=O)(=O)[N-]c2cc3c(cc2C(=O)c2ccccc2Br)OCCO3)cc1 ZINC000001160828 553919592 /nfs/dbraw/zinc/91/95/92/553919592.db2.gz MRRIXKRXFVCLSI-UHFFFAOYSA-N -1 0 488.359 4.561 50 10 JJCARM Cc1cccc(N2C(=O)/C(=C/c3cccn3-c3ccc(Br)cc3)C(=O)[N-]C2=S)c1C ZINC000002156222 554072515 /nfs/dbraw/zinc/07/25/15/554072515.db2.gz MWWOKYIQQASZQE-CPNJWEJPSA-N -1 0 480.387 4.688 50 10 JJCARM O=C1[N-]C(=S)N(c2cccc(Br)c2)C(=O)/C1=C/c1cccn1-c1ccc(Cl)cc1 ZINC000002158876 554073790 /nfs/dbraw/zinc/07/37/90/554073790.db2.gz HNBWFUNMYNCGCR-LDADJPATSA-N -1 0 486.778 4.725 50 10 JJCARM O=C1[N-]C(=O)N(c2ccc(F)cc2)C(=O)/C1=C\c1cn(Cc2ccccc2F)c2ccccc12 ZINC000002233537 554106460 /nfs/dbraw/zinc/10/64/60/554106460.db2.gz HIUWAGBQUVQRMO-BKUYFWCQSA-N -1 0 457.436 4.634 50 10 JJCARM CCOc1ccc(N2C(=O)C(=Cc3ccc(-c4ccc([N+](=O)[O-])cc4)o3)C(=O)[N-]C2=S)cc1 ZINC000002268889 554125887 /nfs/dbraw/zinc/12/58/87/554125887.db2.gz MORZMSLCFPCUOT-CPNJWEJPSA-N -1 0 463.471 4.925 50 10 JJCARM Cc1cc(/C=C2/C(=O)[N-]C(=O)N(c3ccc(Br)cc3)C2=O)c(C)n1-c1ccc(C)cc1 ZINC000002396246 554182827 /nfs/dbraw/zinc/18/28/27/554182827.db2.gz PUMDCCIGDWHSJR-BKUYFWCQSA-N -1 0 478.346 4.831 50 10 JJCARM Cc1c(C(=O)[O-])cccc1-c1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccccc3F)C2=O)o1 ZINC000002735934 554319225 /nfs/dbraw/zinc/31/92/25/554319225.db2.gz CKEJLGCKVZVXGD-JAIQZWGSSA-N -1 0 480.473 4.767 50 10 JJCARM CCOc1ccc(Br)cc1/C=C1/SC(=S)N(c2cccc(C(=O)[O-])c2)C1=O ZINC000002829206 554367473 /nfs/dbraw/zinc/36/74/73/554367473.db2.gz NBOJTLXQEVUKSW-MHWRWJLKSA-N -1 0 464.362 4.952 50 10 JJCARM Cc1ccc(NC(=O)CN2C(=O)S/C(=C/c3ccc(-c4cccc(C(=O)[O-])c4)o3)C2=O)cc1 ZINC000008400627 554575949 /nfs/dbraw/zinc/57/59/49/554575949.db2.gz RKNXSRZNFGBGMM-UDWIEESQSA-N -1 0 462.483 4.628 50 10 JJCARM CC(C)c1ccc(S(=O)(=O)[N-]c2ccc3c4c(cc(=O)n3C)-c3ccccc3C(=O)c24)cc1 ZINC000008439256 554590652 /nfs/dbraw/zinc/59/06/52/554590652.db2.gz MSJXYZAUYFEKBW-UHFFFAOYSA-N -1 0 458.539 4.674 50 10 JJCARM Cc1cc(/C=C2\C(=O)[N-]C(=S)N(c3cccc(C)c3)C2=O)c(C)n1-c1ccc2ncccc2c1 ZINC000008450459 554596406 /nfs/dbraw/zinc/59/64/06/554596406.db2.gz BAOXLOBYGHEPOF-HZHRSRAPSA-N -1 0 466.566 4.782 50 10 JJCARM CC(=O)Nc1ccc(-n2c(C)cc(C=C3C(=O)[N-]C(=O)N(c4ccc(C)cc4)C3=O)c2C)cc1 ZINC000008741113 554643501 /nfs/dbraw/zinc/64/35/01/554643501.db2.gz PPDKHWKISVBGJR-UCQKPKSFSA-N -1 0 456.502 4.868 50 10 JJCARM O=C([O-])c1cccc(NC(=O)CCCCCN2C(=O)/C(=C\c3cccs3)SC2=S)c1 ZINC000008763429 554663414 /nfs/dbraw/zinc/66/34/14/554663414.db2.gz ABPIYVPRZQXCFF-GHRIWEEISA-N -1 0 460.602 4.847 50 10 JJCARM CCOC(=O)N1CCc2c(sc3c2C(=O)N[C@@H](c2cc(Cl)cc(Br)c2[O-])N3)C1 ZINC000008921400 554818349 /nfs/dbraw/zinc/81/83/49/554818349.db2.gz JQYFJKIZPOJAPT-OAHLLOKOSA-N -1 0 486.775 4.813 50 10 JJCARM CCOc1cccc(N2C(=O)/C(=C\c3ccc(-c4ccc(Cl)c([N+](=O)[O-])c4)o3)C(=O)[N-]C2=S)c1 ZINC000009065686 554885311 /nfs/dbraw/zinc/88/53/11/554885311.db2.gz QXNNSBOSHDRNKI-ATVHPVEESA-N -1 0 497.916 4.738 50 10 JJCARM Cc1ccccc1N1C(=O)[N-]C(=O)C(=Cc2ccc3c(c2)CCCN3Cc2ccccc2)C1=O ZINC000009109622 554898016 /nfs/dbraw/zinc/89/80/16/554898016.db2.gz QGPFSAWVISDZSY-HAVVHWLPSA-N -1 0 451.526 4.614 50 10 JJCARM O=C1[N-]C(=S)N(c2ccc(F)cc2)C(=O)/C1=C/c1ccc2c(c1)CCCN2Cc1ccccc1 ZINC000009111493 554898787 /nfs/dbraw/zinc/89/87/87/554898787.db2.gz AUUDDWVZDAEEDM-XQNSMLJCSA-N -1 0 471.557 4.610 50 10 JJCARM COc1cc(/C=C2\C(=O)[N-]C(=O)N(c3c(C)cc(C)cc3C)C2=O)ccc1OCc1ccccc1 ZINC000009319832 555094579 /nfs/dbraw/zinc/09/45/79/555094579.db2.gz ZVLXFIUMODIOHR-HYARGMPZSA-N -1 0 470.525 4.866 50 10 JJCARM COc1cccc(N2C(=O)/C(=C\c3cn(Cc4ccccc4)c4ccccc34)C(=O)[N-]C2=S)c1 ZINC000009334980 555102163 /nfs/dbraw/zinc/10/21/63/555102163.db2.gz COJVVUWAYOCKDI-UCQKPKSFSA-N -1 0 467.550 4.530 50 10 JJCARM Cc1ccccc1N1C(=O)/C(=C\c2cn(Cc3ccccc3)c3ccccc23)C(=O)[N-]C1=S ZINC000009339660 555108198 /nfs/dbraw/zinc/10/81/98/555108198.db2.gz OEZSEWRRFBJOJS-JCMHNJIXSA-N -1 0 451.551 4.829 50 10 JJCARM O=C1[N-]C(=O)N(CCc2ccc(F)cc2)C(=O)/C1=C\c1cn(Cc2ccccc2)c2ccccc12 ZINC000009353339 555117865 /nfs/dbraw/zinc/11/78/65/555117865.db2.gz WGVRSOQZOKDYNN-JLPGSUDCSA-N -1 0 467.500 4.533 50 10 JJCARM CCc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cccn3CCCOc3ccc(Cl)cc3)C2=O)cc1 ZINC000009470669 555253773 /nfs/dbraw/zinc/25/37/73/555253773.db2.gz TUAMYICFXSYSOX-QJOMJCCJSA-N -1 0 477.948 4.839 50 10 JJCARM COc1cc(S(=O)(=O)Nc2ccccc2C)ccc1N=Cc1c(C)[n-]n(-c2ccccc2)c1=O ZINC000013575717 555514329 /nfs/dbraw/zinc/51/43/29/555514329.db2.gz GYQJCADMBAXLMJ-LTGZKZEYSA-N -1 0 476.558 4.523 50 10 JJCARM O=C1[N-]N(c2cc(Cl)cc(Cl)c2)C(=O)/C1=C\c1cccn1-c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000009805924 555518427 /nfs/dbraw/zinc/51/84/27/555518427.db2.gz LLBSONKWWPNTKY-SXGWCWSVSA-N -1 0 477.691 4.807 50 10 JJCARM O=C1[N-]C(=O)N(c2ccc(Br)cc2)C(=O)C1=Cc1ccc(-c2ccc(F)cc2)o1 ZINC000013799348 555620468 /nfs/dbraw/zinc/62/04/68/555620468.db2.gz YBMBSXKXWULRGO-BOPFTXTBSA-N -1 0 455.239 4.719 50 10 JJCARM CCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(CC(=O)[O-])C2=O)cc1 ZINC000013799579 555620801 /nfs/dbraw/zinc/62/08/01/555620801.db2.gz XEXNVVSSFLCAGS-MOSHPQCFSA-N -1 0 479.583 4.614 50 10 JJCARM CCOc1ccc(N2C(=O)/C(=C\c3ccc(Sc4ccccc4)o3)C(=O)[N-]C2=S)cc1 ZINC000013801855 555621762 /nfs/dbraw/zinc/62/17/62/555621762.db2.gz LAECDPDUSBMBOV-RGEXLXHISA-N -1 0 450.541 4.661 50 10 JJCARM CCCc1[n-]n(-c2ccc(F)cc2)c(=O)c1C=C1C(=O)N(c2ccc(F)cc2)N=C1CCC ZINC000013896949 555644235 /nfs/dbraw/zinc/64/42/35/555644235.db2.gz OPMINFFMPJJRIE-RCCKNPSSSA-N -1 0 450.489 4.983 50 10 JJCARM O=C1[N-]C(=O)N(c2ccc(Br)cc2)C(=O)/C1=C\c1ccc(OCc2ccc(F)cc2)cc1 ZINC000013940044 555650222 /nfs/dbraw/zinc/65/02/22/555650222.db2.gz UQKVIRJKRJTVNQ-BKUYFWCQSA-N -1 0 495.304 4.834 50 10 JJCARM O=C([O-])[C@@H](Cc1ccccc1)N1C(=O)/C(=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)SC1=S ZINC000010232828 555657416 /nfs/dbraw/zinc/65/74/16/555657416.db2.gz FNNWTXLCUPCRNR-RXWSAZGZSA-N -1 0 480.523 4.752 50 10 JJCARM COc1cc([N+](=O)[O-])ccc1-n1cccc1C=C1C(=O)[N-]C(=O)N(c2ccc(Cl)cc2)C1=O ZINC000020210205 555702685 /nfs/dbraw/zinc/70/26/85/555702685.db2.gz DCCJKNQWYPVDED-BOPFTXTBSA-N -1 0 466.837 4.554 50 10 JJCARM O=C([O-])[C@@H](Cc1ccccc1)N1C(=O)/C(=C/C(Cl)=C/c2ccc([N+](=O)[O-])cc2)SC1=S ZINC000011582396 555788237 /nfs/dbraw/zinc/78/82/37/555788237.db2.gz FEPPJLIFJBHBND-SJFXWUFGSA-N -1 0 474.947 4.615 50 10 JJCARM COc1ccc(/C=C2/SC(=S)N(CCCCCC(=O)Nc3ccc(C(=O)[O-])cc3)C2=O)cc1 ZINC000011582527 555788673 /nfs/dbraw/zinc/78/86/73/555788673.db2.gz KBLRHTXDIOHZOV-HMMYKYKNSA-N -1 0 484.599 4.794 50 10 JJCARM Cc1ccc(Cn2cc(/C=C3/C(=O)[N-]C(=S)N(c4ccc(F)cc4)C3=O)c3ccccc32)cc1 ZINC000015012838 555854736 /nfs/dbraw/zinc/85/47/36/555854736.db2.gz DTGWGPWVNAIYEY-UCQKPKSFSA-N -1 0 469.541 4.968 50 10 JJCARM COC(=O)c1cccc(-n2c(C)cc(/C=C3/C(=O)[N-]C(=O)N(c4ccc(C)c(Cl)c4)C3=O)c2C)c1 ZINC000015013088 555854745 /nfs/dbraw/zinc/85/47/45/555854745.db2.gz DUMAQZFFYMDAIC-MTJSOVHGSA-N -1 0 491.931 4.509 50 10 JJCARM Cc1ccc(N2C(=O)/C(=C/c3ccc(-c4cc([N+](=O)[O-])ccc4Cl)o3)C(=O)[N-]C2=S)cc1 ZINC000022130588 555879790 /nfs/dbraw/zinc/87/97/90/555879790.db2.gz NOAJXYJQXDUMJS-GZTJUZNOSA-N -1 0 467.890 4.648 50 10 JJCARM CC[C@@H](C)Oc1ccc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(Br)cc3)C2=O)cc1Cl ZINC000022298633 555918585 /nfs/dbraw/zinc/91/85/85/555918585.db2.gz OOWSJPSYSSDHEV-HMHNVIDESA-N -1 0 477.742 4.946 50 10 JJCARM CCc1nc2sc([C@@H](c3ccc(CC)cc3)N3CCN(c4ccc(OC)cc4)CC3)c([O-])n2n1 ZINC000022854978 555962089 /nfs/dbraw/zinc/96/20/89/555962089.db2.gz LQPPVSBQVBZARL-HSZRJFAPSA-N -1 0 477.634 4.541 50 10 JJCARM CCc1nc2sc([C@@H](c3cccc(Cl)c3)N3CCN(c4ccc(OC)cc4)CC3)c([O-])n2n1 ZINC000022854951 555962189 /nfs/dbraw/zinc/96/21/89/555962189.db2.gz XNHCIZVLVDJDFL-OAQYLSRUSA-N -1 0 484.025 4.632 50 10 JJCARM O=C1[N-]C(=O)N(Cc2ccco2)C(=O)/C1=C\c1cn(Cc2ccc(Cl)cc2)c2ccccc12 ZINC000015799974 556008415 /nfs/dbraw/zinc/00/84/15/556008415.db2.gz ZNBMWPYADCBZSN-MTJSOVHGSA-N -1 0 459.889 4.598 50 10 JJCARM COc1cc(C(=O)[O-])ccc1OCC(=O)c1cc(C)n(-c2ccc(OC(F)(F)F)cc2)c1C ZINC000012561284 556054400 /nfs/dbraw/zinc/05/44/00/556054400.db2.gz YMGIZHBPSFITOR-UHFFFAOYSA-N -1 0 463.408 4.961 50 10 JJCARM COc1ccc(/C=C2/SC(=S)N(CCCCCC(=O)Nc3ccccc3C(=O)[O-])C2=O)cc1 ZINC000016916198 556180042 /nfs/dbraw/zinc/18/00/42/556180042.db2.gz IUVTZZNGYGVDBS-HMMYKYKNSA-N -1 0 484.599 4.794 50 10 JJCARM CCOc1ccc(NC2=NC(=O)C(=Cc3cc(Br)c([O-])c([N+](=O)[O-])c3)S2)cc1 ZINC000018193864 556301966 /nfs/dbraw/zinc/30/19/66/556301966.db2.gz FPEDGSIKDUFCBN-DHDCSXOGSA-N -1 0 464.297 4.544 50 10 JJCARM CCc1ccc(Oc2c(=O)c3ccc([O-])c(CN4CCN(C)CC4)c3oc2C(F)(F)F)cc1 ZINC000019793037 556371854 /nfs/dbraw/zinc/37/18/54/556371854.db2.gz UVKJAVYVYCSOOG-UHFFFAOYSA-N -1 0 462.468 4.620 50 10 JJCARM CCCOc1cc(Br)c(/C=C2\C(=O)N(c3cccc(C(=O)[O-])c3)N=C2C)cc1OC ZINC000008443679 569590592 /nfs/dbraw/zinc/59/05/92/569590592.db2.gz VNOUGPUJEOPUKF-YVLHZVERSA-N -1 0 473.323 4.751 50 10 JJCARM O=C1N=C(Nc2ccccc2Cl)SC1=Cc1cc(Br)c([O-])c([N+](=O)[O-])c1 ZINC000033793473 569635197 /nfs/dbraw/zinc/63/51/97/569635197.db2.gz IGWPEEIKKHKMHH-NTUHNPAUSA-N -1 0 454.689 4.799 50 10 JJCARM COc1cc(-c2c3oc4c(ccc(O)c4[O-])c3nc3c2c(=O)[nH]n3C2CCCC2)cc(OC)c1O ZINC000085877289 569716081 /nfs/dbraw/zinc/71/60/81/569716081.db2.gz SNYHLYQZZQUQBR-UHFFFAOYSA-N -1 0 477.473 4.540 50 10 biogenic JJCARM COc1cc(/C=C2\C(=O)[N-]N(c3ccccc3)C2=O)ccc1OCCSCc1ccc(C)cc1 ZINC000096191239 569737195 /nfs/dbraw/zinc/73/71/95/569737195.db2.gz KDPUWPNEVNFONG-XQNSMLJCSA-N -1 0 474.582 4.777 50 10 JJCARM O=C1C[C@@H](c2cccc(Cl)c2F)c2c(cc([O-])c3c(=O)c(O)c(-c4ccc(O)c(O)c4)oc32)O1 ZINC000096222072 569739321 /nfs/dbraw/zinc/73/93/21/569739321.db2.gz SFPQIPVOTZKAFM-NSHDSACASA-N -1 0 484.819 4.516 50 10 biogenic JJCARM CCOc1cc(/C=C2/C(=O)[N-]N(c3ccccc3)C2=O)ccc1OCCOc1ccc(C)cc1C ZINC000096556971 569740899 /nfs/dbraw/zinc/74/08/99/569740899.db2.gz YVGDZMZXUHJQJW-QJOMJCCJSA-N -1 0 472.541 4.621 50 10 JJCARM COC(=O)c1sccc1N=Cc1c(=O)n(-c2ccc(OC(F)(F)F)cc2)[n-]c1C(F)(F)F ZINC000100278020 569756610 /nfs/dbraw/zinc/75/66/10/569756610.db2.gz SSYIFSYLRQEGFM-DHZHZOJOSA-N -1 0 479.358 4.694 50 10 JJCARM CCOC(=O)c1ccc(N=Nc2c(C)[n-]n(-c3nc(-c4ccc(OC)cc4)cs3)c2=O)cc1 ZINC000100510776 569763224 /nfs/dbraw/zinc/76/32/24/569763224.db2.gz PLOJXHXITAAQFP-RMBMZXQHSA-N -1 0 463.519 4.870 50 10 JJCARM CCOC(=O)c1sc(N=Cc2c(C)[n-]n(-c3ccc(Cl)cc3)c2=O)c(C(=O)OCC)c1C ZINC000101112534 569783267 /nfs/dbraw/zinc/78/32/67/569783267.db2.gz GHIGOZGVGGGOSW-LFIBNONCSA-N -1 0 475.954 4.782 50 10 JJCARM CC1=NN(c2ccc(Br)cc2)C(=O)C1=CNc1ccccc1I ZINC000101114408 569783506 /nfs/dbraw/zinc/78/35/06/569783506.db2.gz XFTXCCCWFXNVFF-GXDHUFHOSA-N -1 0 482.119 4.772 50 10 JJCARM CCOc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(OCc4ccccc4)cc3)C2=O)ccc1O ZINC000038181616 569800194 /nfs/dbraw/zinc/80/01/94/569800194.db2.gz GQDXOWRJRFIUBD-STZFKDTASA-N -1 0 458.470 4.877 50 10 JJCARM Cc1[n-]n(-c2ccccc2)c(=O)c1N=Nc1cc(OC(C)C)c(N2CCOCC2)cc1OC(C)C ZINC000102365928 569812599 /nfs/dbraw/zinc/81/25/99/569812599.db2.gz GSEKNFDROQWGJX-GDNZHBKUSA-N -1 0 479.581 4.973 50 10 JJCARM CSCC[C@H](C(=O)[O-])N1C(=O)/C(=C/c2ccc(-c3ccc([N+](=O)[O-])cc3Cl)o2)SC1=S ZINC000040567363 569830312 /nfs/dbraw/zinc/83/03/12/569830312.db2.gz CIJZWPZWCUZQDM-SLVCOGOPSA-N -1 0 498.991 4.916 50 10 JJCARM O=C1[N-]C(=O)N(c2ccc(Cl)cc2)C(=O)C1=CNc1ccc(Br)c2ccccc12 ZINC000103807167 569838068 /nfs/dbraw/zinc/83/80/68/569838068.db2.gz OTJCSTWDXSNLTE-LFIBNONCSA-N -1 0 470.710 4.835 50 10 JJCARM [O-]c1c2oc3c(nc4n[nH]cc4c3-c3cc(Br)cc4c3OCOC4)c2ccc1O ZINC000218429819 569883321 /nfs/dbraw/zinc/88/33/21/569883321.db2.gz AYJZDHCJDZDEOT-UHFFFAOYSA-N -1 0 454.236 4.565 50 10 JJCARM Cc1[n-]n(-c2ccccc2)c(=O)c1N=Nc1cc(OC(C)C)c(N2CCOCC2)cc1OC(C)C ZINC000252427808 570080200 /nfs/dbraw/zinc/08/02/00/570080200.db2.gz GSEKNFDROQWGJX-VWLOTQADSA-N -1 0 479.581 4.973 50 10 JJCARM Cc1cc(Br)ccc1N1C(=O)C(=Cc2ccc(N3CCCC3)o2)C(=O)[N-]C1=S ZINC000001101004 194024350 /nfs/dbraw/zinc/02/43/50/194024350.db2.gz LPWDIFGBWAZAOA-RVDMUPIBSA-N -1 0 460.353 4.622 50 10 JJCARM O=C([O-])CCCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2cccc([N+](=O)[O-])c2)SC1=S ZINC000001834228 194148777 /nfs/dbraw/zinc/14/87/77/194148777.db2.gz DVPYBRVTOHRTJB-UYRXBGFRSA-N -1 0 494.554 4.514 50 10 JJCARM O=C([O-])[C@H](Cc1ccccc1)N1C(=O)/C(=C\c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)SC1=S ZINC000009884776 195013802 /nfs/dbraw/zinc/01/38/02/195013802.db2.gz FNNWTXLCUPCRNR-ACRNLXFHSA-N -1 0 480.523 4.752 50 10 JJCARM COC(=O)c1ccc(CN2C(=O)S/C(=C\c3ccc(-c4ccc(Cl)c(C(=O)[O-])c4)o3)C2=O)o1 ZINC000009933821 195025758 /nfs/dbraw/zinc/02/57/58/195025758.db2.gz HENZCEBAFVYNGT-NVMNQCDNSA-N -1 0 487.873 4.914 50 10 JJCARM COc1cc(/C=C2\C(=O)[N-]C(=O)N(C3CCCCC3)C2=O)ccc1OCc1ccc(Cl)cc1 ZINC000012868180 195162377 /nfs/dbraw/zinc/16/23/77/195162377.db2.gz FLOKXUKDTCBLNH-DEDYPNTBSA-N -1 0 468.937 4.722 50 10 JJCARM Cc1ccccc1N1OC2=C([O-])N(c3ccc(Cl)cc3)C(=O)[C@H]2[C@@H]1c1ccc(N(C)C)cc1 ZINC000102862061 130333412 /nfs/dbraw/zinc/33/34/12/130333412.db2.gz JUCJQPXQYLYHBW-HJOGWXRNSA-N -1 0 461.949 4.766 50 10 JJCARM CC(=C\c1ccccc1)/C=C1/SC(=S)N(CCC(=O)Nc2ccc(C(=O)[O-])cc2)C1=O ZINC000033373219 519349893 /nfs/dbraw/zinc/34/98/93/519349893.db2.gz DKCHGTLMMWWRBC-OIXOFKMYSA-N -1 0 452.557 4.561 50 10 JJCARM CC(=C\c1ccccc1)/C=C1\SC(=S)N(CCCC(=O)Nc2ccc(C(=O)[O-])cc2)C1=O ZINC000004471988 519351713 /nfs/dbraw/zinc/35/17/13/519351713.db2.gz MZEGQCZARRMPMR-GEZYKDBCSA-N -1 0 466.584 4.951 50 10 JJCARM CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2/SC(=S)N(CC(=O)[O-])C2=O)cc1C ZINC000033315488 520822122 /nfs/dbraw/zinc/82/21/22/520822122.db2.gz KGEVPTIQPMTVAQ-UDWIEESQSA-N -1 0 479.583 4.532 50 10 JJCARM COC(=O)c1ccc(-n2c(C)cc(C=C3C(=O)[N-]C(=S)N(c4ccc(OC)cc4)C3=O)c2C)cc1 ZINC000001161637 521931199 /nfs/dbraw/zinc/93/11/99/521931199.db2.gz OKCPVUIKMDOLPV-HYARGMPZSA-N -1 0 489.553 4.561 50 10 JJCARM COc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(C)cc3)C2=O)ccc1OCC(=O)Nc1ccc(C)cc1 ZINC000016183386 521946572 /nfs/dbraw/zinc/94/65/72/521946572.db2.gz ZRCCXDAVTQDGAM-HYARGMPZSA-N -1 0 499.523 4.836 50 10 JJCARM COc1cc(C=C2C(=O)[N-]C(=O)N(c3ccccc3)C2=O)ccc1OCc1ccc([N+](=O)[O-])cc1 ZINC000016677456 521959184 /nfs/dbraw/zinc/95/91/84/521959184.db2.gz PTPFVPLVKMRCOU-MOSHPQCFSA-N -1 0 473.441 4.689 50 10 JJCARM COCCn1c(C)cc(C=C2C(=O)[N-]C(=S)N(c3cccc(Cl)c3Cl)C2=O)c1C ZINC000033423812 522058801 /nfs/dbraw/zinc/05/88/01/522058801.db2.gz ISBIWNOZODGWKT-GXDHUFHOSA-N -1 0 452.363 4.730 50 10 JJCARM CN(C)c1ccc(-n2cccc2C=C2C(=O)[N-]C(=S)N(c3ccc(Br)cc3)C2=O)cc1 ZINC000033333135 522127191 /nfs/dbraw/zinc/12/71/91/522127191.db2.gz WMMSFWJVKVXICM-ZHZULCJRSA-N -1 0 495.402 4.977 50 10 JJCARM Cc1cccc(C(=O)Oc2ccc(/C=C3/C(=O)[N-]C(=O)N(c4ccc(C)c(Cl)c4)C3=O)cc2)c1 ZINC000009720769 524225270 /nfs/dbraw/zinc/22/52/70/524225270.db2.gz GTUZRWFZWNEVSV-BKUYFWCQSA-N -1 0 474.900 4.842 50 10 JJCARM COc1ccc(N2C(=O)C(=Cc3cc(C)n(-c4cccc([N+](=O)[O-])c4)c3C)C(=O)[N-]C2=S)cc1 ZINC000001204465 524382770 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/nfs/dbraw/zinc/61/61/47/555616147.db2.gz WXPVFOAOLUMTAN-FYJGNVAPSA-N -1 0 460.461 4.916 50 10 JJCARM CCOC(=O)c1ccc(-c2ccc(C=C3C(=O)[N-]C(=S)N(c4ccc(OC)cc4)C3=O)o2)cc1 ZINC000013810255 555625457 /nfs/dbraw/zinc/62/54/57/555625457.db2.gz KUXNQOYZRJQQIY-ZHZULCJRSA-N -1 0 476.510 4.804 50 10 JJCARM CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(CC(=O)[O-])C2=O)cc1C ZINC000013810522 555625902 /nfs/dbraw/zinc/62/59/02/555625902.db2.gz KGEVPTIQPMTVAQ-NDENLUEZSA-N -1 0 479.583 4.532 50 10 JJCARM COc1cc(/C=C2\C(=O)[N-]N(c3ccccc3)C2=O)cc(Cl)c1OCc1ccccc1F ZINC000013940767 555651779 /nfs/dbraw/zinc/65/17/79/555651779.db2.gz YRIVPYCFXAMUQU-WOJGMQOQSA-N -1 0 452.869 4.528 50 10 JJCARM CC(C)CSC1=NSC2=NC(=O)/C(=C\c3ccc(-c4cccc(C(=O)[O-])c4)o3)C(=N)N12 ZINC000020114750 555652431 /nfs/dbraw/zinc/65/24/31/555652431.db2.gz WRPOJIPZKCOUFJ-OSIMKLFKSA-N -1 0 454.533 4.611 50 10 JJCARM COc1cc(/C=C2/C(=O)[N-]N(c3ccccc3)C2=O)ccc1OCCCOc1ccc(Cl)cc1 ZINC000013942507 555653646 /nfs/dbraw/zinc/65/36/46/555653646.db2.gz JINZIJUNQMGUIU-JWGURIENSA-N -1 0 478.932 4.658 50 10 JJCARM CSCC[C@@H](C(=O)[O-])N1C(=O)/C(=C\c2ccc(-c3ccc(C)cc3[N+](=O)[O-])o2)SC1=S ZINC000010232907 555657689 /nfs/dbraw/zinc/65/76/89/555657689.db2.gz KLESTBLDEYRJTJ-FBJMNJBLSA-N -1 0 478.573 4.571 50 10 JJCARM CCC[C@@H](C(=O)[O-])N1C(=O)/C(=C/c2ccc(-c3ccc(C(=O)OCC)cc3)o2)SC1=S ZINC000010232861 555657695 /nfs/dbraw/zinc/65/76/95/555657695.db2.gz DFDSVGAMAPEFRU-JIHKLPAASA-N -1 0 459.545 4.578 50 10 JJCARM O=C([O-])c1ccc(NS(=O)(=O)c2ccc3c(c2)[C@@H]2C=CC[C@@H]2[C@H](c2ccc([N+](=O)[O-])cc2)N3)cc1 ZINC000014165992 555718700 /nfs/dbraw/zinc/71/87/00/555718700.db2.gz CAUHZNDABWGTCE-DPLHUUCSSA-N -1 0 491.525 4.920 50 10 JJCARM N=C1/C(=C\c2ccc(-c3ccc(C(=O)[O-])cc3)o2)C(=O)N=C2SC(c3ccccc3Cl)=NN21 ZINC000015224876 555886407 /nfs/dbraw/zinc/88/64/07/555886407.db2.gz UXAQDEUCXSKKAU-IHLSHBBNSA-N -1 0 476.901 4.966 50 10 JJCARM O=C1[N-]C(=O)N(c2cccc([N+](=O)[O-])c2)C(=O)/C1=C/c1cc(Cl)ccc1OCc1cccc(F)c1 ZINC000022239177 555894875 /nfs/dbraw/zinc/89/48/75/555894875.db2.gz MFALAAPZOLMRLB-RGVLZGJSSA-N -1 0 495.850 4.633 50 10 JJCARM CC[C@H](C)Oc1ccc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(Br)cc3)C2=O)cc1Cl ZINC000022298636 555918490 /nfs/dbraw/zinc/91/84/90/555918490.db2.gz OOWSJPSYSSDHEV-SEJMYLSOSA-N -1 0 477.742 4.946 50 10 JJCARM COc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cc(C)n(-c4ccc([N+](=O)[O-])cc4)c3C)C2=O)cc1 ZINC000015722846 555957992 /nfs/dbraw/zinc/95/79/92/555957992.db2.gz KSKXZSRQSWQZTB-BKUYFWCQSA-N -1 0 460.446 4.518 50 10 JJCARM CCOc1cc(/C=C2/C(=O)[N-]C(=S)N(c3ccc(OC)cc3)C2=O)ccc1OCc1ccccc1 ZINC000012363050 555958599 /nfs/dbraw/zinc/95/85/99/555958599.db2.gz NFAJDJVUJDMEHJ-JCMHNJIXSA-N -1 0 488.565 4.504 50 10 JJCARM CCc1nc2sc([C@H](c3ccc(CC)cc3)N3CCN(c4ccc(OC)cc4)CC3)c([O-])n2n1 ZINC000022854980 555962131 /nfs/dbraw/zinc/96/21/31/555962131.db2.gz LQPPVSBQVBZARL-QHCPKHFHSA-N -1 0 477.634 4.541 50 10 JJCARM O=C1[N-]C(=O)N(c2cccc([N+](=O)[O-])c2)C(=O)C1=Cc1ccc(OCc2ccccc2F)cc1 ZINC000015837282 556020859 /nfs/dbraw/zinc/02/08/59/556020859.db2.gz SQVMEOJEYVCJQB-UDWIEESQSA-N -1 0 461.405 4.820 50 10 JJCARM COc1ccc(N2CCN([C@H](c3sc4nc(C)nn4c3[O-])c3ccc(C(C)C)cc3)CC2)cc1 ZINC000023157231 556025480 /nfs/dbraw/zinc/02/54/80/556025480.db2.gz PSCRDLXJVGWORZ-QHCPKHFHSA-N -1 0 477.634 4.848 50 10 JJCARM COc1ccc(-c2nn(-c3ccccc3)cc2/C=C2/SC(=S)N(CCC(=O)[O-])C2=O)c(C)c1 ZINC000015987973 556102023 /nfs/dbraw/zinc/10/20/23/556102023.db2.gz CNMBEYAZXFHTTF-DEDYPNTBSA-N -1 0 479.583 4.532 50 10 JJCARM COc1c(Br)cc(Br)cc1C=C1C(=O)[N-]C(=O)N(c2ccccc2F)C1=O ZINC000017028814 556207765 /nfs/dbraw/zinc/20/77/65/556207765.db2.gz OVKNOZDHBOYAPQ-YRNVUSSQSA-N -1 0 498.102 4.866 50 10 JJCARM CCOC(=O)c1cc(-c2ccc(/C=C3\C(=O)[N-]N(c4ccc(Cl)cc4)C3=O)o2)ccc1Cl ZINC000017146318 556226388 /nfs/dbraw/zinc/22/63/88/556226388.db2.gz UZEHFKCNLKOEKM-LDADJPATSA-N -1 0 471.296 4.892 50 10 JJCARM COC(=O)c1ccc(-c2ccc(/C=C3\C(=O)[N-]N(c4cc(Cl)cc(Cl)c4)C3=O)o2)cc1 ZINC000027548706 556295431 /nfs/dbraw/zinc/29/54/31/556295431.db2.gz HEBHOVHLLDPROK-WOJGMQOQSA-N -1 0 457.269 4.501 50 10 JJCARM CN1CCN(Cc2c([O-])ccc3c(=O)c(-c4ccc(Cl)cc4)c(C(F)(F)F)oc32)CC1 ZINC000019791512 556370792 /nfs/dbraw/zinc/37/07/92/556370792.db2.gz NPRPIRJQCBEOAN-UHFFFAOYSA-N -1 0 452.860 4.585 50 10 biogenic JJCARM Cc1ccccc1OCC1=NN2C(=NC(=O)/C(=C\c3ccc(-c4cccc(C(=O)[O-])c4)o3)C2=N)S1 ZINC000030802262 556374879 /nfs/dbraw/zinc/37/48/79/556374879.db2.gz HXQWAWQUEMCRTO-QLSUFNALSA-N -1 0 486.509 4.651 50 10 JJCARM CCOC(=O)c1cc(-c2ccc(/C=C3/C(=O)[N-]N(c4cccc(Cl)c4)C3=O)o2)ccc1Cl ZINC000032099361 556416042 /nfs/dbraw/zinc/41/60/42/556416042.db2.gz CGEDSRYMARBJFS-PDGQHHTCSA-N -1 0 471.296 4.892 50 10 JJCARM CCOc1cc(C=C2C(=O)[N-]C(=O)N(c3cccc(Cl)c3)C2=O)cc(Br)c1O ZINC000059861590 569607951 /nfs/dbraw/zinc/60/79/51/569607951.db2.gz CNJNQXULPDLIPE-MLPAPPSSSA-N -1 0 465.687 4.714 50 10 JJCARM O=c1[nH]n(C2CCCC2)c2nc3c4ccc(O)c([O-])c4oc3c(-c3ccc([N+](=O)[O-])s3)c12 ZINC000095475067 569724256 /nfs/dbraw/zinc/72/42/56/569724256.db2.gz YDGUBLHPXKHYOI-UHFFFAOYSA-N -1 0 452.448 4.787 50 10 JJCARM O=C1C[C@H](c2ccc(O)c(Cl)c2)c2c(c(O)c(=O)c3c([O-])cc(-c4ccccc4)oc2-3)O1 ZINC000096115031 569734001 /nfs/dbraw/zinc/73/40/01/569734001.db2.gz LZPZNFZWCPSHGY-CYBMUJFWSA-N -1 0 450.830 4.671 50 10 biogenic JJCARM O=C1C[C@@H](c2cccc(OC(F)F)c2)c2c(cc([O-])c3c(=O)cc(-c4ccc(O)c(O)c4)oc32)O1 ZINC000096118124 569735932 /nfs/dbraw/zinc/73/59/32/569735932.db2.gz HKYQMFKEVAUOCL-AWEZNQCLSA-N -1 0 482.391 4.619 50 10 JJCARM COC(=O)C[C@H](c1c(=O)c(O)c([O-])c2c(O)cc(-c3ccccc3)oc1-2)C1=Cc2ccccc2OC1 ZINC000096220932 569738612 /nfs/dbraw/zinc/73/86/12/569738612.db2.gz ZRESDDGKBKRJFQ-SFHVURJKSA-N -1 0 486.476 4.700 50 10 biogenic JJCARM COC(=O)C[C@@H](c1ccnc2ccccc21)c1c(=O)c(O)c([O-])c2c(O)cc(-c3ccccc3)oc1-2 ZINC000096221321 569738755 /nfs/dbraw/zinc/73/87/55/569738755.db2.gz VHEDHNVYYZPHLV-SFHVURJKSA-N -1 0 483.476 4.820 50 10 biogenic JJCARM CC(C)c1ccc([C@H]2CC(=O)Oc3cc([O-])c4c(=O)c(O)c(-c5ccc(O)c(O)c5)oc4c32)cc1 ZINC000096221753 569738975 /nfs/dbraw/zinc/73/89/75/569738975.db2.gz TXYIYMDLHNBBRU-MRXNPFEDSA-N -1 0 474.465 4.847 50 10 biogenic JJCARM O=C1C[C@H](c2cccc(Cl)c2F)c2c(cc([O-])c3c(=O)c(O)c(-c4ccc(O)c(O)c4)oc32)O1 ZINC000096222074 569739281 /nfs/dbraw/zinc/73/92/81/569739281.db2.gz SFPQIPVOTZKAFM-LLVKDONJSA-N -1 0 484.819 4.516 50 10 biogenic JJCARM CCOc1cc(/C=C2/SC(=S)N(c3cccc(C(=O)[O-])c3)C2=O)cc(Br)c1O ZINC000096669496 569742800 /nfs/dbraw/zinc/74/28/00/569742800.db2.gz DZSHLCOFOPWNCJ-OVCLIPMQSA-N -1 0 480.361 4.657 50 10 JJCARM COc1ccc(-c2csc(-n3[n-]c(C)c(N=Nc4ccc(N(C)C(C)=O)cc4)c3=O)n2)cc1 ZINC000100525005 569763662 /nfs/dbraw/zinc/76/36/62/569763662.db2.gz KDRICULOUGRSKD-WHEOYJBGSA-N -1 0 462.535 4.676 50 10 JJCARM Cc1[n-]n(-c2ccccc2)c(=O)c1N=Nc1cc(OC(C)C)c(N2CCOCC2)cc1OC(C)C ZINC000102365925 569812558 /nfs/dbraw/zinc/81/25/58/569812558.db2.gz GSEKNFDROQWGJX-QQDRUZQMSA-N -1 0 479.581 4.973 50 10 JJCARM CCC[C@@H](C(=O)[O-])N1C(=O)/C(=C/c2ccc(-c3ccc([N+](=O)[O-])cc3Cl)o2)SC1=S ZINC000051364658 569852282 /nfs/dbraw/zinc/85/22/82/569852282.db2.gz CCOBDWHEZJQITP-CIKBWMHTSA-N -1 0 466.924 4.963 50 10 JJCARM O=C([O-])c1ccc(NS(=O)(=O)c2ccc3c(c2)[C@@H]2C=CC[C@H]2[C@@H](c2cccc([N+](=O)[O-])c2)N3)cc1 ZINC000111478895 569860974 /nfs/dbraw/zinc/86/09/74/569860974.db2.gz VYFPVLLDAYUNLQ-PQNGQFLHSA-N -1 0 491.525 4.920 50 10 JJCARM COC(=O)c1cc(-c2ccc(/C=C3\C(=O)[N-]N(c4ccc(C)c(Cl)c4)C3=O)o2)ccc1Cl ZINC000207341929 569874759 /nfs/dbraw/zinc/87/47/59/569874759.db2.gz YSKDISQJNFZHST-GZTJUZNOSA-N -1 0 471.296 4.810 50 10 JJCARM CCOC(=O)c1ccc(N=Nc2c(C)[n-]n(-c3nc(-c4ccc(OC)cc4)cs3)c2=O)cc1 ZINC000252462060 570081322 /nfs/dbraw/zinc/08/13/22/570081322.db2.gz PLOJXHXITAAQFP-FQEVSTJZSA-N -1 0 463.519 4.870 50 10 JJCARM CCOC(=O)c1ccc(N=Nc2c(C)[n-]n(-c3nc(-c4ccc(OC)cc4)cs3)c2=O)cc1 ZINC000252462061 570081355 /nfs/dbraw/zinc/08/13/55/570081355.db2.gz PLOJXHXITAAQFP-HXUWFJFHSA-N -1 0 463.519 4.870 50 10 JJCARM O=C1[N-]C(=O)N(Cc2ccco2)C(=O)/C1=C\c1cn(CCOc2ccccc2Cl)c2ccccc12 ZINC000001088463 194021765 /nfs/dbraw/zinc/02/17/65/194021765.db2.gz XQAYGQIAGUHECP-ZHZULCJRSA-N -1 0 489.915 4.629 50 10 JJCARM COc1ccc([C@H](NC(=O)C2CCCCC2)c2cc([N+](=O)[O-])c3cccnc3c2[O-])cc1OC ZINC000001142725 194045718 /nfs/dbraw/zinc/04/57/18/194045718.db2.gz JNVZCKKYTSILNB-QFIPXVFZSA-N -1 0 465.506 4.652 50 10 JJCARM CC(C)COc1ccc(-c2nn(-c3ccccc3)cc2/C=C2/SC(=S)N(CC(=O)[O-])C2=O)cc1 ZINC000001165062 194057048 /nfs/dbraw/zinc/05/70/48/194057048.db2.gz SALDPLRWBABLIU-CIAFOILYSA-N -1 0 493.610 4.860 50 10 JJCARM CCOc1cc(/C=C2/SC(=S)N(CC(=O)[O-])C2=O)ccc1OCc1ccccc1Cl ZINC000001476370 194125455 /nfs/dbraw/zinc/12/54/55/194125455.db2.gz LKEPKGFZPGGCKX-VCHYOVAHSA-N -1 0 463.964 4.604 50 10 JJCARM COc1ccc(/C=C2\SC(=S)N(CCCCCC(=O)Nc3ccccc3C(=O)[O-])C2=O)cc1 ZINC000003864821 194365264 /nfs/dbraw/zinc/36/52/64/194365264.db2.gz IUVTZZNGYGVDBS-HKWRFOASSA-N -1 0 484.599 4.794 50 10 JJCARM Cc1cccc(COc2ccc(Br)cc2/C=C2/SC(=S)N(CC(=O)[O-])C2=O)c1 ZINC000009310664 194683805 /nfs/dbraw/zinc/68/38/05/194683805.db2.gz PKTHAQBHGYRXBH-RQZCQDPDSA-N -1 0 478.389 4.622 50 10 JJCARM COc1cc(/C=C2\SC(=S)N(CC(=O)[O-])C2=O)ccc1OCc1ccc(Cl)cc1Cl ZINC000012635883 195067769 /nfs/dbraw/zinc/06/77/69/195067769.db2.gz NXHSQRIFTFWKFQ-IDUWFGFVSA-N -1 0 484.382 4.867 50 10 JJCARM Cc1ccccc1N1OC2=C([O-])N(c3cccc(Cl)c3)C(=O)[C@H]2[C@@H]1c1ccc(N(C)C)cc1 ZINC000102862068 130333334 /nfs/dbraw/zinc/33/33/34/130333334.db2.gz FRDITJHYSUICSB-HJOGWXRNSA-N -1 0 461.949 4.766 50 10 JJCARM Cc1[n-]n(-c2ccccc2)c(=O)c1N=Nc1cc(OC(C)C)c(N2CCOCC2)cc1OC(C)C ZINC000103668050 130651757 /nfs/dbraw/zinc/65/17/57/130651757.db2.gz GSEKNFDROQWGJX-KQWPUEFFSA-N -1 0 479.581 4.973 50 10 JJCARM CCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2/SC(=S)N(CC(=O)[O-])C2=O)cc1C ZINC000025581437 520318603 /nfs/dbraw/zinc/31/86/03/520318603.db2.gz ZGLPGDMKVYSDEK-FYJGNVAPSA-N -1 0 493.610 4.922 50 10 JJCARM CCOc1cc(/C=C2\SC(=S)N(CC(=O)[O-])C2=O)ccc1OCc1ccccc1Cl ZINC000014671571 520635293 /nfs/dbraw/zinc/63/52/93/520635293.db2.gz LKEPKGFZPGGCKX-ZDLGFXPLSA-N -1 0 463.964 4.604 50 10 JJCARM CCOC(=O)c1c(NC(=O)C[C@H](C(=O)[O-])c2ccc(OC(C)C)cc2)sc2c1CCCC2 ZINC000016193487 521409595 /nfs/dbraw/zinc/40/95/95/521409595.db2.gz JBFJTJPVCTUIRM-SFHVURJKSA-N -1 0 459.564 4.788 50 10 JJCARM COc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc([N+](=O)[O-])cc3)C2=O)ccc1OCc1cccc(F)c1 ZINC000016156421 521946162 /nfs/dbraw/zinc/94/61/62/521946162.db2.gz PNXGDNYVOWLZQF-UDWIEESQSA-N -1 0 491.431 4.828 50 10 JJCARM COc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(Cl)cc3)C2=O)cc(Br)c1OC(C)C ZINC000001207242 521963971 /nfs/dbraw/zinc/96/39/71/521963971.db2.gz KLJDFOVPZPGMOU-OVCLIPMQSA-N -1 0 493.741 4.565 50 10 JJCARM CC[C@@H](C)Oc1c(Cl)cc(/C=C2\C(=O)[N-]C(=O)N(c3cc(C)cc(C)c3)C2=O)cc1OC ZINC000001155379 522256012 /nfs/dbraw/zinc/25/60/12/522256012.db2.gz AGILDBFVGWJULL-BFERYNQYSA-N -1 0 456.926 4.809 50 10 JJCARM CCc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cc(C)n(-c4ccc(C)c([N+](=O)[O-])c4)c3C)C2=O)cc1 ZINC000006179578 523963020 /nfs/dbraw/zinc/96/30/20/523963020.db2.gz QUQOSPGGXGTUHV-XKZIYDEJSA-N -1 0 472.501 4.540 50 10 JJCARM COc1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccc(OCc4cccc(F)c4)c(OC)c3)C2=O)cc1 ZINC000001202119 524392071 /nfs/dbraw/zinc/39/20/71/524392071.db2.gz KNAGUFDQYARBAW-FYJGNVAPSA-N -1 0 476.460 4.929 50 10 JJCARM Cc1cc(C)cc(N2C(=O)/C(=C/c3ccc(OC(C)C)c(Br)c3)C(=O)[N-]C2=S)c1 ZINC000001160715 524411218 /nfs/dbraw/zinc/41/12/18/524411218.db2.gz SHSVTGNPGKCPIA-LICLKQGHSA-N -1 0 473.392 4.684 50 10 JJCARM Cc1cccc(NC(=O)COc2ccc(C=C3C(=O)[N-]C(=O)N(c4ccc(F)cc4)C3=O)cc2)c1 ZINC000016225794 524600652 /nfs/dbraw/zinc/60/06/52/524600652.db2.gz BKMYNUQUFRHRSV-HYARGMPZSA-N -1 0 473.460 4.658 50 10 JJCARM Cc1ccc(OCCn2cc(/C=C3/C(=O)[N-]C(=O)N(Cc4ccco4)C3=O)c3ccccc32)cc1C ZINC000016183093 525427882 /nfs/dbraw/zinc/42/78/82/525427882.db2.gz SEFZSYRJRQXEEQ-IWIPYMOSSA-N -1 0 483.524 4.592 50 10 JJCARM COc1ccc([N+](=O)[O-])cc1-c1ccc(C=C2C(=O)[N-]C(=O)N(c3ccc(C)c(C)c3)C2=O)o1 ZINC000001172811 525453418 /nfs/dbraw/zinc/45/34/18/525453418.db2.gz BDKALNCOPZEJMD-XDHOZWIPSA-N -1 0 461.430 4.987 50 10 JJCARM COc1cccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(CCCC(=O)[O-])C2=O)c1 ZINC000002421979 525729844 /nfs/dbraw/zinc/72/98/44/525729844.db2.gz BMWNRMNTDXUXAI-ZHZULCJRSA-N -1 0 479.583 4.614 50 10 JJCARM O=C1[N-]C(=O)N(c2ccc(Br)cc2)C(=O)/C1=C\c1cccc(OCc2cccc(F)c2)c1 ZINC000016156463 527047559 /nfs/dbraw/zinc/04/75/59/527047559.db2.gz LXUQQBOLDFMAFN-BKUYFWCQSA-N -1 0 495.304 4.834 50 10 JJCARM O=C1[N-]C(=O)N(c2cccc(Cl)c2)C(=O)C1=CNc1nnc(-c2ccc(Cl)cc2Cl)s1 ZINC000012428716 527047699 /nfs/dbraw/zinc/04/76/99/527047699.db2.gz YMQGLZFAIZHYFF-JYRVWZFOSA-N -1 0 494.747 4.744 50 10 JJCARM O=C([O-])CCCN1C(=O)/C(=C\c2ccc(-c3ccc([N+](=O)[O-])cc3Cl)o2)SC1=S ZINC000002700776 527584682 /nfs/dbraw/zinc/58/46/82/527584682.db2.gz LQJRWSJCMXLKCM-OQLLNIDSSA-N -1 0 452.897 4.574 50 10 JJCARM Cc1cc(/C=C2/C(=O)[N-]C(=S)N(c3ccc(Br)cc3)C2=O)c(C)n1C1CCCC1 ZINC000000654594 553735342 /nfs/dbraw/zinc/73/53/42/553735342.db2.gz RRNOJVJBIUXOKE-UNOMPAQXSA-N -1 0 472.408 4.814 50 10 JJCARM COc1cc(/C=C2/C(=O)[N-]C(=S)N(c3ccccc3)C2=O)cc(Cl)c1OCc1ccccc1F ZINC000000657484 553737074 /nfs/dbraw/zinc/73/70/74/553737074.db2.gz LACCXZXZCISONE-WQRHYEAKSA-N -1 0 496.947 4.898 50 10 JJCARM Cc1ccc(S(=O)(=O)[N-]c2cc(NS(=O)(=O)c3ccc(C)cc3)c3ccccc3c2O)cc1 ZINC000000948872 553879881 /nfs/dbraw/zinc/87/98/81/553879881.db2.gz TXRGUYNHCZZWED-UHFFFAOYSA-N -1 0 482.583 4.764 50 10 JJCARM CCOC(=O)c1cccc(-n2c(C)cc(C=C3C(=O)[N-]C(=O)N(c4cccc(F)c4)C3=O)c2C)c1 ZINC000000977434 553889666 /nfs/dbraw/zinc/88/96/66/553889666.db2.gz SVMIRPIPNBNPHH-LPYMAVHISA-N -1 0 475.476 4.917 50 10 JJCARM COc1cccc(/C=C2/SC(=S)N(CC(=O)[O-])C2=O)c1OCc1ccc(Cl)cc1Cl ZINC000001124330 553913258 /nfs/dbraw/zinc/91/32/58/553913258.db2.gz LBDXUUYXOJQKMA-FRKPEAEDSA-N -1 0 484.382 4.867 50 10 JJCARM COc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(O)cc3)C2=O)ccc1OCc1ccccc1F ZINC000001174944 553925520 /nfs/dbraw/zinc/92/55/20/553925520.db2.gz JDMIZZIWTVDODS-XDHOZWIPSA-N -1 0 462.433 4.626 50 10 JJCARM O=C(COc1ccccc1C=C1C(=O)[N-]C(=O)N(c2cccc(Cl)c2)C1=O)Nc1ccccc1 ZINC000002086196 554031755 /nfs/dbraw/zinc/03/17/55/554031755.db2.gz ARXKZHWFGPARAF-DEDYPNTBSA-N -1 0 475.888 4.864 50 10 JJCARM Cc1cccc(OCCCn2cc(/C=C3/C(=O)[N-]C(=O)N(Cc4ccco4)C3=O)c3ccccc32)c1 ZINC000002224168 554102408 /nfs/dbraw/zinc/10/24/08/554102408.db2.gz VTZATYUREWBBNL-JLPGSUDCSA-N -1 0 483.524 4.674 50 10 JJCARM COc1ccc(N2C(=O)C(=Cc3ccc(-c4cc([N+](=O)[O-])ccc4C)o3)C(=O)[N-]C2=S)cc1 ZINC000002279146 554130223 /nfs/dbraw/zinc/13/02/23/554130223.db2.gz KXCUHYAVWNZYHS-XDHOZWIPSA-N -1 0 463.471 4.843 50 10 JJCARM CCc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cccn3CCOc3ccccc3Cl)C2=O)cc1 ZINC000002372025 554171269 /nfs/dbraw/zinc/17/12/69/554171269.db2.gz BFJLJVUERGPYRO-CAPFRKAQSA-N -1 0 463.921 4.654 50 10 JJCARM COc1ccc(N2C(=O)C(=Cc3ccc(OCc4ccccc4)c(OC)c3)C(=O)[N-]C2=S)cc1 ZINC000002873456 554396837 /nfs/dbraw/zinc/39/68/37/554396837.db2.gz FGVIZCMJKVQWKB-KGENOOAVSA-N -1 0 474.538 4.954 50 10 JJCARM COC(=O)c1ccc(N2[N-]C(=O)/C(=C/c3ccc(-c4ccc(Cl)c(Cl)c4)o3)C2=O)cc1 ZINC000008496765 554600898 /nfs/dbraw/zinc/60/08/98/554600898.db2.gz SGTLBBVLRMOLRU-WJDWOHSUSA-N -1 0 457.269 4.501 50 10 JJCARM O=C([O-])[C@H](c1ccccc1)N1C(=O)/C(=C\c2ccc(-c3cccc([N+](=O)[O-])c3)o2)SC1=S ZINC000008763373 554663409 /nfs/dbraw/zinc/66/34/09/554663409.db2.gz IVNZKITXBSOBQB-GQEMFKIVSA-N -1 0 466.496 4.882 50 10 JJCARM O=C([O-])c1ccccc1NC(=O)CCCCCN1C(=O)/C(=C\c2cccs2)SC1=S ZINC000008763426 554663417 /nfs/dbraw/zinc/66/34/17/554663417.db2.gz MRXSCGOGYSXJAB-GHRIWEEISA-N -1 0 460.602 4.847 50 10 JJCARM CCC[C@H](C(=O)[O-])N1C(=O)/C(=C\c2ccc(-c3ccc([N+](=O)[O-])cc3Cl)o2)SC1=S ZINC000008823939 554710773 /nfs/dbraw/zinc/71/07/73/554710773.db2.gz CCOBDWHEZJQITP-BRYYZUPOSA-N -1 0 466.924 4.963 50 10 JJCARM COC(=O)c1ccccc1-n1c(C)cc(C=C2C(=O)[N-]C(=S)N(c3ccc(OC)cc3)C2=O)c1C ZINC000009010052 554863471 /nfs/dbraw/zinc/86/34/71/554863471.db2.gz CVERZSUEQAHSHD-KGENOOAVSA-N -1 0 489.553 4.561 50 10 JJCARM O=C1[N-]C(=O)N(c2ccc(F)cc2)C(=O)/C1=C\c1cn(CCCOc2ccccc2)c2ccccc12 ZINC000009076078 554887362 /nfs/dbraw/zinc/88/73/62/554887362.db2.gz SIMCELPAASCCCY-ULJHMMPZSA-N -1 0 483.499 4.916 50 10 JJCARM COC(=O)c1ccccc1-c1ccc(C=C2C(=O)[N-]C(=O)N(c3ccc(OC)c(Cl)c3)C2=O)o1 ZINC000009312937 555089135 /nfs/dbraw/zinc/08/91/35/555089135.db2.gz FRPHWEXSDVUFER-ATVHPVEESA-N -1 0 480.860 4.902 50 10 JJCARM Cc1nc2c(C(=O)NCc3ccccc3Cl)c[n-]n2c(=O)c1Cc1ccc(F)cc1Cl ZINC000009597719 555414721 /nfs/dbraw/zinc/41/47/21/555414721.db2.gz NPXOOAWTYFPJAQ-UHFFFAOYSA-N -1 0 459.308 4.710 50 10 JJCARM COc1cc(/C=C2/C(=O)[N-]N(c3ccccc3)C2=O)ccc1OCCSc1ccc(C)cc1 ZINC000013552176 555492486 /nfs/dbraw/zinc/49/24/86/555492486.db2.gz HJEMEBYLGQZGIG-JWGURIENSA-N -1 0 460.555 4.636 50 10 JJCARM Cc1cc(C=C2C(=O)[N-]C(=O)N(c3cc(C)cc(C)c3)C2=O)c(C)n1-c1ccc(C)c([N+](=O)[O-])c1 ZINC000013569737 555508025 /nfs/dbraw/zinc/50/80/25/555508025.db2.gz FCRFHXPEPNKGJB-UUYOSTAYSA-N -1 0 472.501 4.594 50 10 JJCARM COc1cc(S(=O)(=O)Nc2ccccc2)ccc1N=Cc1c(C)[n-]n(-c2cccc(Cl)c2)c1=O ZINC000013575964 555514944 /nfs/dbraw/zinc/51/49/44/555514944.db2.gz KPKLQNKOQWILSR-QNGOZBTKSA-N -1 0 496.976 4.868 50 10 JJCARM CCc1ccc(OCCCn2cc(/C=C3/C(=O)[N-]C(=O)N(Cc4ccco4)C3=O)c3ccccc32)cc1 ZINC000013688147 555581439 /nfs/dbraw/zinc/58/14/39/555581439.db2.gz DVPMGHGYKRXBQD-UQQQWYQISA-N -1 0 497.551 4.928 50 10 JJCARM COc1cc(C)ccc1OCCn1cccc1C=C1C(=O)[N-]C(=O)N(c2ccc(F)cc2)C1=O ZINC000013750898 555609705 /nfs/dbraw/zinc/60/97/05/555609705.db2.gz MMMMSNJZWLXFMM-HMMYKYKNSA-N -1 0 463.465 4.530 50 10 JJCARM Cc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(Br)cc3)C2=O)c(C)n1-c1ccccc1 ZINC000013799227 555620407 /nfs/dbraw/zinc/62/04/07/555620407.db2.gz REJTWMRAYBQONB-DEDYPNTBSA-N -1 0 464.319 4.727 50 10 JJCARM CC(C)(C)c1ccc(OCCOc2ccc(/C=C3/C(=O)[N-]N(c4ccccc4)C3=O)cc2)cc1 ZINC000013897368 555644526 /nfs/dbraw/zinc/64/45/26/555644526.db2.gz HYRPNEBHVZMXKI-PLRJNAJWSA-N -1 0 456.542 4.903 50 10 JJCARM O=C1[N-]C(=O)N(c2ccc(Br)cc2)C(=O)/C1=C\c1ccc(OCc2ccccc2F)cc1 ZINC000013898565 555645157 /nfs/dbraw/zinc/64/51/57/555645157.db2.gz ASFCABRHBNMMPA-MOSHPQCFSA-N -1 0 495.304 4.834 50 10 JJCARM O=C([O-])[C@H](Cc1ccccc1)N1C(=O)/C(=C/c2ccc(-c3cccc([N+](=O)[O-])c3)o2)SC1=S ZINC000010232823 555657410 /nfs/dbraw/zinc/65/74/10/555657410.db2.gz NZIYOTQDTWFMTF-YNGKYYQNSA-N -1 0 480.523 4.752 50 10 JJCARM O=C([O-])[C@H](Cc1ccccc1)N1C(=O)/C(=C\c2ccc(-c3ccccc3F)o2)SC1=S ZINC000010232918 555657956 /nfs/dbraw/zinc/65/79/56/555657956.db2.gz CWZJJRBDCJRELL-ACRNLXFHSA-N -1 0 453.516 4.983 50 10 JJCARM COc1ccc(Cl)cc1-n1c(C)cc(C=C2C(=O)[N-]C(=O)N(c3ccc4c(c3)OCO4)C2=O)c1C ZINC000014010658 555670035 /nfs/dbraw/zinc/67/00/35/555670035.db2.gz KIPNZLGYCAJEDU-GIJQJNRQSA-N -1 0 493.903 4.992 50 10 JJCARM COc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cccn3-c3cc([N+](=O)[O-])ccc3Cl)C2=O)cc1 ZINC000020210177 555702884 /nfs/dbraw/zinc/70/28/84/555702884.db2.gz VEKUIKAUXSLGFD-BOPFTXTBSA-N -1 0 466.837 4.554 50 10 JJCARM COc1ccc(-c2ccc(C=C3C(=O)[N-]C(=O)N(c4ccc(F)cc4)C3=O)o2)c([N+](=O)[O-])c1 ZINC000020238571 555732532 /nfs/dbraw/zinc/73/25/32/555732532.db2.gz VTHVDFVHSSHDAH-YVLHZVERSA-N -1 0 451.366 4.509 50 10 JJCARM Cc1cc(Oc2cc([N-]S(=O)(=O)c3cccc4nonc43)cc([N+](=O)[O-])c2)ccc1Cl ZINC000020352465 555780669 /nfs/dbraw/zinc/78/06/69/555780669.db2.gz OTIZNIIBVMJALP-UHFFFAOYSA-N -1 0 460.855 4.686 50 10 JJCARM O=C([O-])c1ccc(Cl)c(-c2ccc(/C=C3/SC(=O)N(CC(=O)Nc4ccccc4)C3=O)o2)c1 ZINC000015008522 555852583 /nfs/dbraw/zinc/85/25/83/555852583.db2.gz UGIUBNHCAWJIOS-YBFXNURJSA-N -1 0 482.901 4.973 50 10 JJCARM COc1ccc(/C=C2/C(=O)[N-]C(=S)N(c3ccc(C)cc3C)C2=O)cc1OCc1ccccc1 ZINC000015013427 555855112 /nfs/dbraw/zinc/85/51/12/555855112.db2.gz VFIZSVKOCVMIJX-STZFKDTASA-N -1 0 472.566 4.722 50 10 JJCARM CCc1nc2sc([C@@H](c3ccc(Cl)cc3)N3CCN(c4ccc(OC)cc4)CC3)c([O-])n2n1 ZINC000022854955 555962071 /nfs/dbraw/zinc/96/20/71/555962071.db2.gz XEBQUJCYZGEZLW-OAQYLSRUSA-N -1 0 484.025 4.632 50 10 JJCARM CCOc1ccc([N-]S(=O)(=O)c2cc(C(=O)N[C@H](C)c3ccccc3O)ccc2Cl)cc1 ZINC000012526360 555994699 /nfs/dbraw/zinc/99/46/99/555994699.db2.gz JNQFDUVDHCLQJX-OAHLLOKOSA-N -1 0 474.966 4.736 50 10 JJCARM COc1cc(C=C2C(=O)[N-]C(=O)N(c3cccc([N+](=O)[O-])c3)C2=O)ccc1OCc1cccc(C)c1 ZINC000015799210 556007352 /nfs/dbraw/zinc/00/73/52/556007352.db2.gz KMXOHLZGTUYVLE-CIAFOILYSA-N -1 0 487.468 4.998 50 10 JJCARM O=C1[N-]C(=S)N(c2ccc(Br)cc2)C(=O)/C1=C/c1ccc(-c2ccc(F)cc2)o1 ZINC000015799951 556008397 /nfs/dbraw/zinc/00/83/97/556008397.db2.gz SCQUBMCIQPMHEO-GZTJUZNOSA-N -1 0 471.307 4.680 50 10 JJCARM Cc1cccc(N2CCN(Cc3cc(Br)cc(Br)c3[O-])CC2)c1C ZINC000023281554 556037933 /nfs/dbraw/zinc/03/79/33/556037933.db2.gz KCVQGZBZRGTVCF-UHFFFAOYSA-N -1 0 454.206 4.856 50 10 JJCARM Cc1cc(C(=O)CSc2nnc(-c3ccc(F)c(F)c3)c(=O)[n-]2)c(C)n1-c1ccccc1 ZINC000024754773 556150073 /nfs/dbraw/zinc/15/00/73/556150073.db2.gz JUVNKDINSVPYTM-UHFFFAOYSA-N -1 0 452.486 4.905 50 10 JJCARM CCOc1cccc(N2C(=O)C(=Cc3ccc(-c4cccc([N+](=O)[O-])c4)o3)C(=O)[N-]C2=S)c1 ZINC000017058740 556214771 /nfs/dbraw/zinc/21/47/71/556214771.db2.gz JSRMMFQHUYGHMB-UYRXBGFRSA-N -1 0 463.471 4.925 50 10 JJCARM O=C1[N-]N(c2cccc(Br)c2)C(=O)/C1=C\c1ccc(-c2cc([N+](=O)[O-])ccc2Cl)o1 ZINC000017146750 556226353 /nfs/dbraw/zinc/22/63/53/556226353.db2.gz MYFXTVMHNQPGSY-YBEGLDIGSA-N -1 0 488.681 4.732 50 10 JJCARM COc1ccc(-c2ccc(/C=C3/C(=O)[N-]N(c4ccc(Cl)c(Cl)c4)C3=O)o2)cc1[N+](=O)[O-] ZINC000027499764 556281195 /nfs/dbraw/zinc/28/11/95/556281195.db2.gz POZWRNUQHYMXPK-UVTDQMKNSA-N -1 0 474.256 4.632 50 10 JJCARM CCOc1cc(C=C2C(=O)[N-]C(=O)NC2=O)cc(Br)c1OCc1ccc(Cl)cc1 ZINC000027532440 556292830 /nfs/dbraw/zinc/29/28/30/556292830.db2.gz HFICYOGTGWURLT-UHFFFAOYSA-N -1 0 479.714 4.670 50 10 JJCARM CN1CCN(Cc2c([O-])ccc3c(=O)c(Oc4ccccc4Cl)c(C(F)(F)F)oc32)CC1 ZINC000019691033 556360236 /nfs/dbraw/zinc/36/02/36/556360236.db2.gz SMHCUWDRCFBKOR-UHFFFAOYSA-N -1 0 468.859 4.711 50 10 JJCARM CCOC(=O)C(=C(C)NCc1ccccc1)c1c(O)cc(Br)c([O-])c1Br ZINC000019707229 556360983 /nfs/dbraw/zinc/36/09/83/556360983.db2.gz DQJTVJPRMLVSTP-PTNGSMBKSA-N -1 0 485.172 4.707 50 10 JJCARM COc1ccccc1-c1c(=O)c2ccc([O-])c(CN3C[C@H](C)O[C@@H](C)C3)c2oc1C(F)(F)F ZINC000019790402 556370349 /nfs/dbraw/zinc/37/03/49/556370349.db2.gz ODCIVOAMSKNJQV-KBPBESRZSA-N -1 0 463.452 4.802 50 10 biogenic,in-vitro JJCARM Cc1ccccc1C1=NN2C(=NC(=O)/C(=C\c3ccc(-c4cccc(C(=O)[O-])c4)o3)C2=N)S1 ZINC000032640985 556464842 /nfs/dbraw/zinc/46/48/42/556464842.db2.gz DRXZMVKVZCGYBI-QDLOHUEYSA-N -1 0 456.483 4.621 50 10 JJCARM CCOc1cccc(N2C(=O)/C(=C/c3cc(C)n(-c4ccc(C)c(C)c4)c3C)C(=O)[N-]C2=S)c1 ZINC000008441013 569590177 /nfs/dbraw/zinc/59/01/77/569590177.db2.gz VGTWSQSVHGNHLV-ZVHZXABRSA-N -1 0 473.598 4.941 50 10 JJCARM COc1ccc(N2CCN(c3ccc(NC(=O)c4ccc(Cl)cc4)c(C(=O)[O-])c3)CC2)cc1 ZINC000064589400 569620968 /nfs/dbraw/zinc/62/09/68/569620968.db2.gz WWIIGHYBXCNZTB-UHFFFAOYSA-N -1 0 465.937 4.626 50 10 JJCARM O=c1cc(-c2ccccc2)oc2c1c([O-])c(O)c1c2[C@H](c2cccc3cccnc32)CC(=O)O1 ZINC000096114984 569733995 /nfs/dbraw/zinc/73/39/95/569733995.db2.gz PXUGWAPUWKNQHT-KRWDZBQOSA-N -1 0 451.434 4.860 50 10 biogenic JJCARM O=c1cc(-c2ccc(O)c(O)c2)oc2c1c([O-])cc1c2[C@H](c2ccccc2Br)CC(=O)O1 ZINC000096115313 569734180 /nfs/dbraw/zinc/73/41/80/569734180.db2.gz BDDZRYXCXVYRSR-ZDUSSCGKSA-N -1 0 495.281 4.780 50 10 biogenic JJCARM COC(=O)C[C@@H](c1cc(F)c(F)c(F)c1)c1c(=O)c(O)c([O-])c2c(O)cc(-c3ccccc3)oc1-2 ZINC000096221937 569739226 /nfs/dbraw/zinc/73/92/26/569739226.db2.gz JWEVBKSWKXIJFI-ZDUSSCGKSA-N -1 0 486.398 4.689 50 10 biogenic JJCARM Cc1[n-]n(-c2nc(-c3ccc(Br)cc3)cs2)c(=O)c1N=Nc1cccc(CO)c1 ZINC000100505186 569763080 /nfs/dbraw/zinc/76/30/80/569763080.db2.gz HGPGYVKIDGLNEJ-FTGFMQHASA-N -1 0 470.352 4.940 50 10 JJCARM Cc1[n-]n(-c2nc(-c3cccc([N+](=O)[O-])c3)cs2)c(=O)c1N=Nc1ccccc1[N+](=O)[O-] ZINC000100525417 569763737 /nfs/dbraw/zinc/76/37/37/569763737.db2.gz DDJMNYPZUQSUAK-SIUCFOQUSA-N -1 0 451.424 4.502 50 10 JJCARM COc1ccccc1N1C(=O)[C@@H]2ON(c3ccccc3)[C@@H](c3cc(Cl)cc(Cl)c3[O-])[C@H]2C1=O ZINC000102761219 569822027 /nfs/dbraw/zinc/82/20/27/569822027.db2.gz YRJJLAGRSUMRBJ-RZUBCFFCSA-N -1 0 485.323 4.759 50 10 JJCARM CCC[C@H](C(=O)[O-])N1C(=O)/C(=C/c2ccc(-c3ccc([N+](=O)[O-])cc3Cl)o2)SC1=S ZINC000051364659 569852235 /nfs/dbraw/zinc/85/22/35/569852235.db2.gz CCOBDWHEZJQITP-SLVCOGOPSA-N -1 0 466.924 4.963 50 10 JJCARM Cc1ccc(S(=O)(=O)c2c(C)c(NS(=O)(=O)c3ccc(Cl)cc3)c(C)cc2[O-])cc1 ZINC000001062688 194012699 /nfs/dbraw/zinc/01/26/99/194012699.db2.gz NKPKFCWKSRJYIE-UHFFFAOYSA-N -1 0 465.980 4.604 50 10 aggregator JJCARM Cc1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccc(OCc4cccc([N+](=O)[O-])c4)cc3)C2=O)cc1 ZINC000001214073 194072274 /nfs/dbraw/zinc/07/22/74/194072274.db2.gz PAJASJDGZDCIML-HYARGMPZSA-N -1 0 457.442 4.989 50 10 JJCARM CCOc1cc(/C=C2\C(=O)N(c3ccc(C(=O)[O-])cc3)N=C2C(F)(F)F)cc(Br)c1O ZINC000002996529 194197917 /nfs/dbraw/zinc/19/79/17/194197917.db2.gz RGJHZHZNYGMNOJ-QPEQYQDCSA-N -1 0 499.239 4.600 50 10 JJCARM COc1ccc(S(=O)(=O)c2cc(NS(=O)(=O)c3ccc(Cl)cc3)cc(C(C)C)c2[O-])cc1 ZINC000003620712 194342028 /nfs/dbraw/zinc/34/20/28/194342028.db2.gz YYCWCDCZBCISSC-UHFFFAOYSA-N -1 0 496.006 4.811 50 10 JJCARM CC(=O)Oc1ccc(-n2c(C)cc(C=C3C(=O)[N-]C(=O)N(c4ccc(C)cc4)C3=O)c2C)cc1 ZINC000008990090 194496997 /nfs/dbraw/zinc/49/69/97/194496997.db2.gz NDRUIKPYRWQVSH-OEAKJJBVSA-N -1 0 457.486 4.835 50 10 JJCARM CCC[C@H](C(=O)[O-])N1C(=O)/C(=C\c2ccc(-c3ccc(C(=O)OCC)cc3)o2)SC1=S ZINC000009884869 195014048 /nfs/dbraw/zinc/01/40/48/195014048.db2.gz DFDSVGAMAPEFRU-YAJBTMAUSA-N -1 0 459.545 4.578 50 10 JJCARM Cc1nn(-c2cccc(Cl)c2)c(Cl)c1/C=C1\CCn2c1nc1cc(C(=O)[O-])ccc1c2=O ZINC000012862196 195159720 /nfs/dbraw/zinc/15/97/20/195159720.db2.gz UCZFOBIJXYVXJB-UKTHLTGXSA-N -1 0 467.312 4.840 50 10 JJCARM CC(C)OC(=O)C(=C([O-])C(F)(F)F)c1cc(NS(=O)(=O)c2ccc3ccccc3c2)ccc1O ZINC000006142941 519749485 /nfs/dbraw/zinc/74/94/85/519749485.db2.gz LKHDLKHHHHINOD-HXUWFJFHSA-N -1 0 495.475 4.513 50 10 JJCARM CCOc1ccc(/C=C2\C(=O)[N-]C(=S)N(c3cccc(Cl)c3Cl)C2=O)c(OCC)c1 ZINC000001184260 520849683 /nfs/dbraw/zinc/84/96/83/520849683.db2.gz FQSQESLDDOOAAS-GXDHUFHOSA-N -1 0 465.358 4.622 50 10 JJCARM CCCCOc1ccc(/C=C2\C(=O)N(c3ccc(C(=O)[O-])cc3)N=C2C(F)(F)F)cc1OC ZINC000002995496 520852262 /nfs/dbraw/zinc/85/22/62/520852262.db2.gz ISZCECQPMOQILL-ATVHPVEESA-N -1 0 462.424 4.921 50 10 JJCARM CC[C@H](C)Oc1ccc(/C=C2/C(=O)[N-]C(=O)N(c3ccc(Br)cc3)C2=O)cc1Cl ZINC000001153574 521761904 /nfs/dbraw/zinc/76/19/04/521761904.db2.gz OOWSJPSYSSDHEV-KPENOIPVSA-N -1 0 477.742 4.946 50 10 JJCARM COC(=O)c1ccc(-c2ccc(C=C3C(=O)[N-]C(=S)N(c4ccccc4F)C3=O)o2)cc1 ZINC000001184236 521924235 /nfs/dbraw/zinc/92/42/35/521924235.db2.gz MDNSMJLEPUEFRJ-FOWTUZBSSA-N -1 0 450.447 4.544 50 10 JJCARM COc1cc(/C=C2/C(=O)[N-]C(=O)N(c3ccccc3F)C2=O)cc(Cl)c1OCc1ccccc1 ZINC000001173603 521945387 /nfs/dbraw/zinc/94/53/87/521945387.db2.gz CCXKYEFMTVQTDH-BOPFTXTBSA-N -1 0 480.879 4.733 50 10 JJCARM COc1cc(C=C2C(=O)[N-]C(=O)N(c3cccc([N+](=O)[O-])c3)C2=O)ccc1OCc1cccc(F)c1 ZINC000015836786 521947384 /nfs/dbraw/zinc/94/73/84/521947384.db2.gz FOLPNGLORVYIQB-RGVLZGJSSA-N -1 0 491.431 4.828 50 10 JJCARM COc1ccc(-c2c(C)oc3c(ccc([O-])c3CN3CCN(c4ccc(OC)cc4)CC3)c2=O)cc1 ZINC000041585805 523079325 /nfs/dbraw/zinc/07/93/25/523079325.db2.gz XITTZCICHTVWIR-UHFFFAOYSA-N -1 0 486.568 4.813 50 10 JJCARM COc1ccc(-c2ccc(/C=C3/SC(=S)N([C@@H](C(=O)[O-])c4ccccc4)C3=O)o2)c([N+](=O)[O-])c1 ZINC000016694901 523127746 /nfs/dbraw/zinc/12/77/46/523127746.db2.gz MIHVRSCYJLGIPN-QDDTUJKSSA-N -1 0 496.522 4.891 50 10 JJCARM CCc1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccc(OCc4ccccc4C)c(OC)c3)C2=O)cc1 ZINC000016212522 523963337 /nfs/dbraw/zinc/96/33/37/523963337.db2.gz XDSWFYFCLLYIFS-HAHDFKILSA-N -1 0 470.525 4.811 50 10 JJCARM Cc1ccc(COc2ccccc2C=C2C(=O)[N-]C(=O)N(c3ccc([N+](=O)[O-])cc3)C2=O)cc1 ZINC000016156350 524631474 /nfs/dbraw/zinc/63/14/74/524631474.db2.gz XSXDIHVUFXFQLV-KGENOOAVSA-N -1 0 457.442 4.989 50 10 JJCARM Cc1cc(N2CCCC2)ccc1/C=C1/C(=O)[N-]C(=S)N(c2ccc(Cl)cc2Cl)C1=O ZINC000016282060 525058688 /nfs/dbraw/zinc/05/86/88/525058688.db2.gz OMCARBNRSQPWJU-BOPFTXTBSA-N -1 0 460.386 4.733 50 10 JJCARM O=C1[N-]C(=O)N(c2ccc(F)cc2)C(=O)C1=Cc1ccccc1OCc1ccc([N+](=O)[O-])cc1 ZINC000001182444 527047108 /nfs/dbraw/zinc/04/71/08/527047108.db2.gz AMOLOGGAUVSCDN-DEDYPNTBSA-N -1 0 461.405 4.820 50 10 JJCARM O=C1[N-]C(=S)N(c2cccc(Br)c2)C(=O)/C1=C/c1ccc(-c2cccc(F)c2)o1 ZINC000001161030 527055910 /nfs/dbraw/zinc/05/59/10/527055910.db2.gz DXXVEKVHJJNPEX-GZTJUZNOSA-N -1 0 471.307 4.680 50 10 JJCARM O=C1[N-]C(=S)N(c2cccc(Cl)c2)C(=O)/C1=C/c1ccc(Sc2nc3ccccc3[nH]2)o1 ZINC000009259423 527056830 /nfs/dbraw/zinc/05/68/30/527056830.db2.gz CLGMQLLVHAOORG-RVDMUPIBSA-N -1 0 480.958 4.792 50 10 JJCARM O=C([O-])CCCN1C(=O)/C(=C\c2ccc(-c3ccc(Br)cc3)o2)SC1=S ZINC000013343567 527584085 /nfs/dbraw/zinc/58/40/85/527584085.db2.gz VOZLCCPWWFCIQS-XNTDXEJSSA-N -1 0 452.351 4.775 50 10 JJCARM O=C([O-])[C@@H](Cc1ccccc1)N1C(=O)/C(=C\c2ccc(-c3ccccc3F)o2)SC1=S ZINC000008884260 527648194 /nfs/dbraw/zinc/64/81/94/527648194.db2.gz CWZJJRBDCJRELL-JZQBQCRLSA-N -1 0 453.516 4.983 50 10 JJCARM CCOc1cccc(N2C(=O)[N-]C(=O)C(=Cc3cc(C)n(-c4ccccc4CC)c3C)C2=O)c1 ZINC000000977438 553889753 /nfs/dbraw/zinc/88/97/53/553889753.db2.gz RJTNPYRCVFOENS-HAHDFKILSA-N -1 0 457.530 4.722 50 10 JJCARM Cc1ccc(S(=O)(=O)Nc2ccc([N-]S(=O)(=O)c3cc(Cl)ccc3Cl)cc2)cc1 ZINC000000997101 553897907 /nfs/dbraw/zinc/89/79/07/553897907.db2.gz UXGAJHKGYFBERI-UHFFFAOYSA-N -1 0 471.387 4.903 50 10 JJCARM COc1ccc(/C=C2\C(=O)[N-]C(=S)N(c3cc(C)cc(C)c3)C2=O)cc1OCc1ccccc1 ZINC000001150303 553916695 /nfs/dbraw/zinc/91/66/95/553916695.db2.gz GJMSMRDJHZHBLM-HYARGMPZSA-N -1 0 472.566 4.722 50 10 JJCARM Cc1c(C(=O)[O-])cccc1-c1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(F)cc3)C2=O)o1 ZINC000002169967 554076351 /nfs/dbraw/zinc/07/63/51/554076351.db2.gz RWPIODBMAVXTEP-RGVLZGJSSA-N -1 0 480.473 4.767 50 10 JJCARM Cc1cccc(OCCCn2cc(/C=C3/C(=O)[N-]C(=O)N(Cc4ccco4)C3=O)c3ccccc32)c1C ZINC000002223477 554102213 /nfs/dbraw/zinc/10/22/13/554102213.db2.gz IEOPFQKVGUHEFN-JLPGSUDCSA-N -1 0 497.551 4.982 50 10 JJCARM O=C1[N-]C(=O)N(c2ccc(F)cc2)C(=O)/C1=C\c1cccn1CCOc1ccc(Cl)cc1Cl ZINC000002238728 554108815 /nfs/dbraw/zinc/10/88/15/554108815.db2.gz AXKXSSIGZMOKKZ-AQTBWJFISA-N -1 0 488.302 4.679 50 10 JJCARM CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(CCC(=O)[O-])C2=O)c(C)c1 ZINC000002362750 554166561 /nfs/dbraw/zinc/16/65/61/554166561.db2.gz WKNQMCNESOHQQU-STZFKDTASA-N -1 0 493.610 4.922 50 10 JJCARM Cc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cccn3CCOc3ccccc3C)C2=O)cc1Cl ZINC000002594659 554239553 /nfs/dbraw/zinc/23/95/53/554239553.db2.gz ARCZWJFQCAGQJX-XSFVSMFZSA-N -1 0 463.921 4.708 50 10 JJCARM O=C1[N-]C(=O)N(c2ccc3c(c2)OCO3)C(=O)C1=Cc1ccccc1OCc1ccc(F)cc1 ZINC000002805880 554356404 /nfs/dbraw/zinc/35/64/04/554356404.db2.gz VKFBXIJQXUSZJF-YBFXNURJSA-N -1 0 460.417 4.640 50 10 JJCARM CC(C)OC(=O)C(=C([O-])C(F)(F)F)c1cc(NS(=O)(=O)c2cccc3ccccc32)ccc1O ZINC000006023905 554500583 /nfs/dbraw/zinc/50/05/83/554500583.db2.gz NBCJHBXLFILMNJ-FQEVSTJZSA-N -1 0 495.475 4.513 50 10 JJCARM COc1cc(/C=C2\C(=O)N(c3ccc(C)cc3)N=C2C)ccc1OCC(=O)Nc1ccc(C(=O)[O-])cc1 ZINC000008456208 554600306 /nfs/dbraw/zinc/60/03/06/554600306.db2.gz QWNLFPWJVCLBOT-UCQKPKSFSA-N -1 0 499.523 4.525 50 10 JJCARM O=C(Cn1cc(C=C2C(=O)[N-]C(=O)N(c3cccc(F)c3)C2=O)c2ccccc21)Nc1ccccc1 ZINC000008738499 554640095 /nfs/dbraw/zinc/64/00/95/554640095.db2.gz MSXGZUDTGUYCSB-LPYMAVHISA-N -1 0 482.471 4.926 50 10 JJCARM O=C([O-])[C@@H](c1ccccc1)N1C(=O)/C(=C\c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)SC1=S ZINC000008763376 554663401 /nfs/dbraw/zinc/66/34/01/554663401.db2.gz NAIVJPFAWYCMGZ-TVNWYLLRSA-N -1 0 466.496 4.882 50 10 JJCARM COc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cccn3CCOc3cc(C)cc(C)c3)C2=O)cc1Cl ZINC000008768477 554669200 /nfs/dbraw/zinc/66/92/00/554669200.db2.gz DPXZPFMUELTKQC-KGENOOAVSA-N -1 0 493.947 4.717 50 10 JJCARM CSCC[C@@H](C(=O)[O-])N1C(=O)/C(=C\c2ccc(-c3ccc(Cl)cc3[N+](=O)[O-])o2)SC1=S ZINC000008818974 554703275 /nfs/dbraw/zinc/70/32/75/554703275.db2.gz AUXHKCASQCGBTB-WFSQQTBHSA-N -1 0 498.991 4.916 50 10 JJCARM COc1ccc(-c2ccc(/C=C3/SC(=S)N([C@H](Cc4ccccc4)C(=O)[O-])C3=O)o2)cc1 ZINC000008819006 554703512 /nfs/dbraw/zinc/70/35/12/554703512.db2.gz SLHRKNNHAFUFOX-KNGGAZFVSA-N -1 0 465.552 4.852 50 10 JJCARM CCC[C@@H](C(=O)[O-])N1C(=O)/C(=C\c2ccc(-c3ccc([N+](=O)[O-])cc3Cl)o2)SC1=S ZINC000008823937 554710726 /nfs/dbraw/zinc/71/07/26/554710726.db2.gz CCOBDWHEZJQITP-FSEGOYHTSA-N -1 0 466.924 4.963 50 10 JJCARM Cc1ccccc1OCC1=NN2C(=NC(=O)/C(=C\c3cc(Cl)c([O-])c(Cl)c3)C2=N)S1 ZINC000009057158 554876334 /nfs/dbraw/zinc/87/63/34/554876334.db2.gz RYSDPYWIJZHCGV-FMMKGZISSA-N -1 0 461.330 4.706 50 10 JJCARM COc1cc(/C=C2\C(=O)[N-]N(c3ccccc3)C2=O)ccc1OCc1c(F)cccc1Cl ZINC000009296623 555073502 /nfs/dbraw/zinc/07/35/02/555073502.db2.gz YLBAZGOJWGWPCD-SFQUDFHCSA-N -1 0 452.869 4.528 50 10 JJCARM CCc1ccccc1N1C(=O)/C(=C\c2cccn2-c2ccc(Br)cc2)C(=O)[N-]C1=S ZINC000009310100 555085488 /nfs/dbraw/zinc/08/54/88/555085488.db2.gz PGCNFBLKHXXMBR-RGEXLXHISA-N -1 0 480.387 4.634 50 10 JJCARM COc1ccccc1N1C(=O)/C(=C\c2cn(Cc3ccccc3)c3ccccc23)C(=O)[N-]C1=S ZINC000009353363 555117898 /nfs/dbraw/zinc/11/78/98/555117898.db2.gz AIGZGLDROBKEKV-QNGOZBTKSA-N -1 0 467.550 4.530 50 10 JJCARM Cc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(C)c(Cl)c3)C2=O)c(C)n1-c1ccc(F)cc1 ZINC000009425265 555189937 /nfs/dbraw/zinc/18/99/37/555189937.db2.gz MCNUDUJFRYNHTF-JAIQZWGSSA-N -1 0 451.885 4.861 50 10 JJCARM COc1ccc(N2C(=O)/C(=C\c3cc(C)n(-c4ccc(Cl)cc4)c3C)C(=O)[N-]C2=S)cc1 ZINC000009470670 555253699 /nfs/dbraw/zinc/25/36/99/555253699.db2.gz MUPJWKAGTPPVKD-BKUYFWCQSA-N -1 0 465.962 4.587 50 10 JJCARM CC(C)Oc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(CC(=O)[O-])C2=O)cc1 ZINC000013362998 555387997 /nfs/dbraw/zinc/38/79/97/555387997.db2.gz GDVIPNQQURZDML-NDENLUEZSA-N -1 0 479.583 4.612 50 10 JJCARM CCOc1cc(/C=C2\SC(=S)N(CC(=O)[O-])C2=O)ccc1OCc1ccc(Cl)cc1 ZINC000013602795 555530687 /nfs/dbraw/zinc/53/06/87/555530687.db2.gz OMCYCIJCJNEGBG-ZDLGFXPLSA-N -1 0 463.964 4.604 50 10 JJCARM COc1ccc(-c2ccc(/C=C3/C(=O)[N-]C(=O)N(c4ccc(Cl)cc4)C3=O)o2)cc1Cl ZINC000013785490 555618466 /nfs/dbraw/zinc/61/84/66/555618466.db2.gz AXQYLURZSIUZBQ-WJDWOHSUSA-N -1 0 457.269 4.928 50 10 JJCARM Cc1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccc(OCCOc4ccc([N+](=O)[O-])cc4)cc3)C2=O)cc1 ZINC000013897293 555644505 /nfs/dbraw/zinc/64/45/05/555644505.db2.gz HZHPORFTCPQSNR-KQWNVCNZSA-N -1 0 487.468 4.868 50 10 JJCARM O=C1[N-]N(c2ccccc2)C(=O)/C1=C\c1cc([N+](=O)[O-])ccc1OCCCOc1ccc(Cl)cc1 ZINC000013940420 555650941 /nfs/dbraw/zinc/65/09/41/555650941.db2.gz FWRMTJXTKNMKNZ-JWGURIENSA-N -1 0 493.903 4.558 50 10 JJCARM Cc1cc(C=C2C(=O)[N-]C(=S)N(c3ccccc3)C2=O)c(C)n1-c1ccc(N2CCOCC2)cc1 ZINC000015769648 555988291 /nfs/dbraw/zinc/98/82/91/555988291.db2.gz JLWSSUKYVCSRAD-JJIBRWJFSA-N -1 0 486.597 4.602 50 10 JJCARM Cc1c([O-])c(CN2CCOCC2)cc2c(=O)c(-c3nc4ccccc4s3)c(C(F)(F)F)oc12 ZINC000023114851 556011547 /nfs/dbraw/zinc/01/15/47/556011547.db2.gz QVAIQKJBPIVCJW-UHFFFAOYSA-N -1 0 476.476 4.935 50 10 JJCARM CCn1c(CCc2ccc([N-]S(=O)(=O)c3cccc4nsnc43)cc2)nc2ccccc21 ZINC000015870584 556050422 /nfs/dbraw/zinc/05/04/22/556050422.db2.gz NORJSOXIXHHSID-UHFFFAOYSA-N -1 0 463.588 4.647 50 10 JJCARM O=C1[N-]N(c2cccc(C(F)(F)F)c2)C(=O)/C1=C\c1ccc(-c2cc([N+](=O)[O-])ccc2Cl)o1 ZINC000015938947 556075386 /nfs/dbraw/zinc/07/53/86/556075386.db2.gz SXSHLCDGENRXEA-YBEGLDIGSA-N -1 0 477.782 4.988 50 10 JJCARM CCN(CCc1c(C=C2C(=O)[N-]C(=O)N(c3ccc(Cl)cc3)C2=O)[nH]c2ccccc21)C(C)=O ZINC000017027955 556207304 /nfs/dbraw/zinc/20/73/04/556207304.db2.gz ZVTPUMVQKYERSU-XSFVSMFZSA-N -1 0 478.936 4.739 50 10 JJCARM C[C@@H]1CCc2c(sc3c2C(=O)N[C@@H](c2cc(Br)c([O-])c(Br)c2O)N3)C1 ZINC000017086070 556216008 /nfs/dbraw/zinc/21/60/08/556216008.db2.gz LTHSJUQMUMNPNL-NPMWZIQKSA-N -1 0 488.201 4.663 50 10 JJCARM C[C@@H]1CCc2c(sc3c2C(=O)N[C@H](c2cc(Br)c([O-])c(Br)c2O)N3)C1 ZINC000017086068 556216022 /nfs/dbraw/zinc/21/60/22/556216022.db2.gz LTHSJUQMUMNPNL-BAHMLBHCSA-N -1 0 488.201 4.663 50 10 JJCARM COc1ccc(-c2ccc(/C=C3\SC(=S)N(CCCCCC(=O)[O-])C3=O)o2)c([N+](=O)[O-])c1 ZINC000013040931 556245393 /nfs/dbraw/zinc/24/53/93/556245393.db2.gz ZMDXBQZUSHKRNC-PDGQHHTCSA-N -1 0 476.532 4.710 50 10 JJCARM COc1cc(S(=O)(=O)Nc2ccc(C)cc2)ccc1N=Cc1c(C)[n-]n(-c2ccc(C)cc2)c1=O ZINC000018083288 556285126 /nfs/dbraw/zinc/28/51/26/556285126.db2.gz DOVLZKJTLDKJJC-XQNSMLJCSA-N -1 0 490.585 4.831 50 10 JJCARM COc1ccc(-c2c(=O)c3ccc([O-])c(CN4C[C@@H](C)O[C@H](C)C4)c3oc2C(F)(F)F)cc1OC ZINC000019791710 556370748 /nfs/dbraw/zinc/37/07/48/556370748.db2.gz HPYXCGBMURJEMX-ZIAGYGMSSA-N -1 0 493.478 4.811 50 10 biogenic JJCARM O=C1[N-]C(=S)N(c2cccc(Br)c2)C(=O)/C1=C\c1ccc(-c2ccc(F)cc2)o1 ZINC000008461769 569591696 /nfs/dbraw/zinc/59/16/96/569591696.db2.gz ZXWRIUKFJPVVNM-BOPFTXTBSA-N -1 0 471.307 4.680 50 10 JJCARM CC(=O)c1ccc(-c2ccc(C=C3C(=O)[N-]C(=S)N(c4ccccc4Cl)C3=O)o2)cc1 ZINC000096190223 569737174 /nfs/dbraw/zinc/73/71/74/569737174.db2.gz YSNOEZYZGUQINB-SFQUDFHCSA-N -1 0 450.903 4.634 50 10 JJCARM CC(C)Oc1cccc([C@H]2CC(=O)Oc3cc([O-])c4c(=O)c(O)c(-c5ccc(O)c(O)c5)oc4c32)c1 ZINC000096220974 569738567 /nfs/dbraw/zinc/73/85/67/569738567.db2.gz NJDZALSOJYHVDK-MRXNPFEDSA-N -1 0 490.464 4.511 50 10 biogenic JJCARM CCCc1[n-]n(-c2nc3ccccc3s2)c(=O)c1C(C)=Nc1cc(C(=O)OC)cc(C(=O)OC)c1 ZINC000100423362 569759998 /nfs/dbraw/zinc/75/99/98/569759998.db2.gz GYERXLZTPNRLGL-STZFKDTASA-N -1 0 492.557 4.758 50 10 JJCARM CCOC(=O)c1sc(N=Cc2c(C)[n-]n(-c3cccc(Cl)c3)c2=O)c(C(=O)OCC)c1C ZINC000100535695 569764072 /nfs/dbraw/zinc/76/40/72/569764072.db2.gz HJTKXHLTOUCHRZ-WJDWOHSUSA-N -1 0 475.954 4.782 50 10 JJCARM COc1cc([C@@H]2CC(=O)Oc3c4ccccc4c4nc5ccccc5nc4c32)ccc1OCC(=O)[O-] ZINC000217852131 569881862 /nfs/dbraw/zinc/88/18/62/569881862.db2.gz ZYXLBBGRFNSZOG-SFHVURJKSA-N -1 0 480.476 4.849 50 10 JJCARM Cc1nn(-c2ccc([N+](=O)[O-])cc2)c(C)c1N=Cc1c(C)[n-]n(-c2ccc(Br)cc2)c1=O ZINC000001004608 194001701 /nfs/dbraw/zinc/00/17/01/194001701.db2.gz ZIDUUSJGPCWFTB-UDWIEESQSA-N -1 0 495.337 4.878 50 10 JJCARM Cc1ccc(C(=O)[O-])cc1-c1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccccc3)C2=O)o1 ZINC000001012866 194003193 /nfs/dbraw/zinc/00/31/93/194003193.db2.gz WTPQFTZEPOVIPL-NDENLUEZSA-N -1 0 462.483 4.628 50 10 JJCARM O=C([O-])CN1C(=O)/C(=C\c2cccc(OCc3ccc(Cl)cc3Cl)c2)SC1=S ZINC000001215717 194072642 /nfs/dbraw/zinc/07/26/42/194072642.db2.gz OLZVBHXSBXOAJU-FRKPEAEDSA-N -1 0 454.356 4.858 50 10 JJCARM COc1ccc(OCCn2cc(C=C3C(=O)[N-]C(=O)N(Cc4ccco4)C3=O)c3ccccc32)cc1 ZINC000001262809 194080808 /nfs/dbraw/zinc/08/08/08/194080808.db2.gz UARFNWNBJQDIFW-HAHDFKILSA-N -1 0 485.496 4.824 50 10 JJCARM COc1ccc(/C=C2/SC(=O)N(CCCC(=O)Nc3ccccc3C(=O)[O-])C2=S)cc1 ZINC000001800051 194142376 /nfs/dbraw/zinc/14/23/76/194142376.db2.gz QXJQRSQJJSNUKR-QGOAFFKASA-N -1 0 456.545 4.649 50 10 JJCARM O=C([O-])CN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2cc3ccccc3o2)SC1=S ZINC000002703428 194164214 /nfs/dbraw/zinc/16/42/14/194164214.db2.gz ALOGGYZHEGISPI-ODLFYWEKSA-N -1 0 461.524 4.571 50 10 JJCARM COc1ccc(C=C2C(=O)[N-]C(=O)N(c3cc(OC)c(Cl)cc3OC)C2=O)cc1Cl ZINC000002979570 194192762 /nfs/dbraw/zinc/19/27/62/194192762.db2.gz UCBUNJPAZKENKV-IZZDOVSWSA-N -1 0 451.262 4.526 50 10 JJCARM Cc1cccc(NC(=O)CN2C(=O)S/C(=C\c3ccc(-c4cccc(C(=O)[O-])c4C)o3)C2=O)c1 ZINC000002986285 194195570 /nfs/dbraw/zinc/19/55/70/194195570.db2.gz MUTIBWFPSLEPER-MTJSOVHGSA-N -1 0 476.510 4.937 50 10 JJCARM O=C([O-])CN1C(=O)/C(=C\c2ccc(Oc3ccc(C(F)(F)F)cc3[N+](=O)[O-])cc2)SC1=S ZINC000002991919 194196687 /nfs/dbraw/zinc/19/66/87/194196687.db2.gz KNAHXGZXXMICOW-VIZOYTHASA-N -1 0 484.433 4.692 50 10 JJCARM O=C(OCc1csc(-c2ccccc2)n1)c1cc([N-]S(=O)(=O)c2cccs2)ccc1O ZINC000003330766 194285354 /nfs/dbraw/zinc/28/53/54/194285354.db2.gz PIUWZNRSFFOHME-UHFFFAOYSA-N -1 0 472.569 4.735 50 10 JJCARM CCOc1cc(/C=C2\C(=O)N(c3ccc(C(=O)[O-])cc3)N=C2C)ccc1OC(=O)c1ccccc1 ZINC000003864247 194365193 /nfs/dbraw/zinc/36/51/93/194365193.db2.gz DDSXUOGVNAWSAY-JCMHNJIXSA-N -1 0 470.481 4.809 50 10 JJCARM CCOc1ccc(NC(=O)CN2C(=O)S/C(=C\c3ccc(-c4cccc(C(=O)[O-])c4)o3)C2=O)cc1 ZINC000008451751 194451352 /nfs/dbraw/zinc/45/13/52/194451352.db2.gz NKIMQNGNCFBHKN-BKUYFWCQSA-N -1 0 492.509 4.719 50 10 JJCARM COc1ccc(N2CCN([C@@H](c3cccs3)c3sc4nc(-c5ccco5)nn4c3[O-])CC2)cc1 ZINC000009715845 194914144 /nfs/dbraw/zinc/91/41/44/194914144.db2.gz YWSVAGPBHZIMOI-FQEVSTJZSA-N -1 0 493.614 4.738 50 10 JJCARM O=C1[N-]C(=S)N(c2ccccc2F)C(=O)/C1=C\c1ccc(OCc2ccc(Cl)cc2)cc1 ZINC000009933367 195025227 /nfs/dbraw/zinc/02/52/27/195025227.db2.gz HHRARRALGREBDN-UYRXBGFRSA-N -1 0 466.921 4.889 50 10 JJCARM Cc1ccc(S(=O)(=O)[N-]c2nc(-c3cc4cc(Br)ccc4oc3=O)cs2)s1 ZINC000012605665 195051391 /nfs/dbraw/zinc/05/13/91/195051391.db2.gz OXSSZLBXFNJDBL-UHFFFAOYSA-N -1 0 483.390 4.850 50 10 JJCARM Cc1ccccc1N1OC2=C([O-])N(c3ccc(Cl)cc3)C(=O)[C@@H]2[C@@H]1c1ccc(N(C)C)cc1 ZINC000102862064 130333187 /nfs/dbraw/zinc/33/31/87/130333187.db2.gz JUCJQPXQYLYHBW-SGNDLWITSA-N -1 0 461.949 4.766 50 10 JJCARM CCOc1cc(/C=C2/C(=O)[N-]C(=O)N(c3ccc(C)c(Cl)c3)C2=O)ccc1OC(=O)c1ccco1 ZINC000016247601 520622318 /nfs/dbraw/zinc/62/23/18/520622318.db2.gz QREDMBTXHQQGGX-BOPFTXTBSA-N -1 0 494.887 4.526 50 10 JJCARM CCOc1ccc2ccccc2c1/C=C1/C(=O)[N-]C(=S)N(c2ccc(Br)cc2)C1=O ZINC000015012284 521297577 /nfs/dbraw/zinc/29/75/77/521297577.db2.gz NMPBZOVYNFAYDU-UYRXBGFRSA-N -1 0 481.371 4.832 50 10 JJCARM CCOC(=O)c1cc(-c2ccc(/C=C3\C(=O)[N-]N(c4ccc(C)cc4)C3=O)o2)ccc1Cl ZINC000033286163 521422303 /nfs/dbraw/zinc/42/23/03/521422303.db2.gz UXLGAWWLUWLREP-CPNJWEJPSA-N -1 0 450.878 4.547 50 10 JJCARM CC[C@H](C)Oc1ccc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(C)cc3)C2=O)cc1Br ZINC000001153333 521764429 /nfs/dbraw/zinc/76/44/29/521764429.db2.gz AFTSMAGAGWSXRW-MPMPPSQCSA-N -1 0 457.324 4.601 50 10 JJCARM COc1cc([N+](=O)[O-])ccc1-c1ccc(C=C2C(=O)[N-]C(=O)N(c3ccc(C)c(C)c3)C2=O)o1 ZINC000001206136 522971923 /nfs/dbraw/zinc/97/19/23/522971923.db2.gz PQPWUETYVDHZLP-XDHOZWIPSA-N -1 0 461.430 4.987 50 10 JJCARM COc1ccc(-c2ccc(/C=C3/SC(=S)N([C@@H](Cc4ccccc4)C(=O)[O-])C3=O)o2)cc1 ZINC000012273968 523127795 /nfs/dbraw/zinc/12/77/95/523127795.db2.gz SLHRKNNHAFUFOX-ORTNRGLGSA-N -1 0 465.552 4.852 50 10 JJCARM COc1ccc(C=C2C(=O)[N-]C(=S)N(c3ccc(Cl)cc3)C2=O)cc1Br ZINC000033400616 523415715 /nfs/dbraw/zinc/41/57/15/523415715.db2.gz WGEDSBDESDSLDZ-JYRVWZFOSA-N -1 0 451.729 4.783 50 10 JJCARM COc1ccc(/C=C2\SC(=S)N(CC(=O)[O-])C2=O)cc1OCc1ccc(Cl)cc1Cl ZINC000033394507 523427941 /nfs/dbraw/zinc/42/79/41/523427941.db2.gz OIZHSYVUNVXNKD-IDUWFGFVSA-N -1 0 484.382 4.867 50 10 JJCARM CCc1cc2c(=O)c(-c3nc(C)cs3)coc2c([C@@H](c2ccc(OC)cc2)N2CCOCC2)c1[O-] ZINC000020412150 523843431 /nfs/dbraw/zinc/84/34/31/523843431.db2.gz QTNDSMLVNDGMIC-HSZRJFAPSA-N -1 0 492.597 4.923 50 10 JJCARM Cc1cc(C)cc(N2C(=O)[N-]C(=O)C(=Cc3cn(CC(=O)Nc4ccccc4)c4ccccc34)C2=O)c1 ZINC000009259853 524411886 /nfs/dbraw/zinc/41/18/86/524411886.db2.gz CWGFABJXVLUPFV-BUVRLJJBSA-N -1 0 492.535 4.563 50 10 JJCARM Cc1cccc(N2C(=O)/C(=C\c3cccn3-c3cccc(C(F)(F)F)c3)C(=O)[N-]C2=S)c1 ZINC000009259363 524531214 /nfs/dbraw/zinc/53/12/14/524531214.db2.gz ASIVHRMEKDENBP-UYRXBGFRSA-N -1 0 455.461 4.636 50 10 JJCARM Cc1cc(/C=C2\NC(=O)[N-]C2=O)c(C)n1-c1ccc(OCc2ccc(Br)cc2)cc1 ZINC000015012544 526092228 /nfs/dbraw/zinc/09/22/28/526092228.db2.gz DUXPRXRCQYBIAG-MTJSOVHGSA-N -1 0 466.335 4.616 50 10 JJCARM Cc1cc(/C=C2/NC(=O)[N-]C2=O)c(C)n1-c1ccc(OCc2ccc(Br)cc2)cc1 ZINC000000646110 553727214 /nfs/dbraw/zinc/72/72/14/553727214.db2.gz DUXPRXRCQYBIAG-CIAFOILYSA-N -1 0 466.335 4.616 50 10 JJCARM COc1cccc(OCCn2cc(C=C3C(=O)[N-]C(=O)N(Cc4ccco4)C3=O)c3ccccc32)c1 ZINC000001266074 553938495 /nfs/dbraw/zinc/93/84/95/553938495.db2.gz AJJDUHYPDHDCSH-UCQKPKSFSA-N -1 0 485.496 4.824 50 10 JJCARM CCc1ccccc1-n1c(C)cc(C=C2C(=O)[N-]C(=O)N(c3ccc4c(c3)OCO4)C2=O)c1C ZINC000002121396 554056308 /nfs/dbraw/zinc/05/63/08/554056308.db2.gz JCEMCBFFWIYINW-UDWIEESQSA-N -1 0 457.486 4.892 50 10 JJCARM COc1ccc(N2C(=O)C(=Cc3cc(C)n(-c4ccc5c(c4)OCO5)c3C)C(=O)[N-]C2=S)cc1 ZINC000002177213 554077606 /nfs/dbraw/zinc/07/76/06/554077606.db2.gz VJNQTNVBIUSCKH-RGVLZGJSSA-N -1 0 475.526 4.503 50 10 JJCARM CCOC(=O)c1ccc(-c2ccc(C=C3C(=O)[N-]C(=S)N(c4ccc(OC)cc4)C3=O)o2)cc1 ZINC000002306403 554141837 /nfs/dbraw/zinc/14/18/37/554141837.db2.gz KUXNQOYZRJQQIY-XSFVSMFZSA-N -1 0 476.510 4.804 50 10 JJCARM COc1cccc(N2C(=O)[N-]C(=O)C(=Cc3ccc4c(c3)CCN4Cc3ccccc3Cl)C2=O)c1 ZINC000002397336 554183710 /nfs/dbraw/zinc/18/37/10/554183710.db2.gz MEMULSMUBONBHH-HYARGMPZSA-N -1 0 487.943 4.782 50 10 JJCARM O=C1[N-]C(=O)N(c2cccc(Cl)c2)C(=O)C1=Cc1ccccc1OS(=O)(=O)c1ccccc1 ZINC000002826770 554366772 /nfs/dbraw/zinc/36/67/72/554366772.db2.gz CMTUIWHISZAAFQ-CPNJWEJPSA-N -1 0 482.901 4.614 50 10 JJCARM O=C([O-])c1cccc(S(=O)(=O)Nc2ccc(O)cc2Sc2nc3ccccc3s2)c1 ZINC000002858535 554384961 /nfs/dbraw/zinc/38/49/61/554384961.db2.gz ILGFHGLCLIHPGI-UHFFFAOYSA-N -1 0 458.542 4.652 50 10 JJCARM COc1ccc(OC)c(S(=O)(=O)[N-]c2ccc(O)c(Sc3nc4ccccc4s3)c2)c1 ZINC000002866616 554392026 /nfs/dbraw/zinc/39/20/26/554392026.db2.gz CXULTUJYCXFFAJ-UHFFFAOYSA-N -1 0 474.585 4.971 50 10 JJCARM CCOc1ccc(N2C(=O)C(=Cc3ccc(-c4ccc([N+](=O)[O-])cc4OC)o3)C(=O)[N-]C2=S)cc1 ZINC000002873490 554396815 /nfs/dbraw/zinc/39/68/15/554396815.db2.gz GWMHSLJKXVGTKP-CPNJWEJPSA-N -1 0 493.497 4.934 50 10 JJCARM COc1cc(N2C(=O)[N-]C(=O)C(=Cc3ccc(OC(C)C)c(OC)c3)C2=O)c(OC)cc1Cl ZINC000002982340 554418076 /nfs/dbraw/zinc/41/80/76/554418076.db2.gz ACXCPKBDVDITCO-RIYZIHGNSA-N -1 0 474.897 4.660 50 10 JJCARM Cc1ccc(/C=C2\SC(=S)N(CCCCCC(=O)Nc3ccc(C(=O)[O-])c(O)c3)C2=O)cc1 ZINC000008763486 554663719 /nfs/dbraw/zinc/66/37/19/554663719.db2.gz RNICWTYEMLCCAS-MOSHPQCFSA-N -1 0 484.599 4.799 50 10 JJCARM CCCC[C@@H](C(=O)[O-])N1C(=O)/C(=C\c2ccc(-c3ccc(OC)cc3[N+](=O)[O-])o2)SC1=S ZINC000008818995 554703490 /nfs/dbraw/zinc/70/34/90/554703490.db2.gz LPVYRKRHRBEQIE-LZNAANCOSA-N -1 0 476.532 4.708 50 10 JJCARM COc1cc([N+](=O)[O-])ccc1-c1ccc(C=C2C(=O)[N-]C(=O)N(c3ccc(C)c(C)c3)C2=O)o1 ZINC000008913824 554806796 /nfs/dbraw/zinc/80/67/96/554806796.db2.gz PQPWUETYVDHZLP-UNOMPAQXSA-N -1 0 461.430 4.987 50 10 JJCARM CC(C)(C)c1ccc(OCCn2cccc2C=C2C(=O)[N-]C(=O)N(Cc3ccco3)C2=O)cc1 ZINC000008914138 554807137 /nfs/dbraw/zinc/80/71/37/554807137.db2.gz KKMHKDUBLZLSIO-CJLVFECKSA-N -1 0 461.518 4.960 50 10 JJCARM Cc1ccc(OCCCn2cc(/C=C3/C(=O)[N-]C(=O)N(Cc4ccco4)C3=O)c3ccccc32)cc1C ZINC000009076135 554887399 /nfs/dbraw/zinc/88/73/99/554887399.db2.gz UZMNVPNLAOXOMX-XYGWBWBKSA-N -1 0 497.551 4.982 50 10 JJCARM CCOc1cccc(N2C(=O)/C(=C\c3ccc(Sc4ccccc4)o3)C(=O)[N-]C2=S)c1 ZINC000009309963 555085470 /nfs/dbraw/zinc/08/54/70/555085470.db2.gz UXLQGOVZXWOLIM-RGEXLXHISA-N -1 0 450.541 4.661 50 10 JJCARM COc1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccc(OC(=O)c4cccc5ccccc54)cc3)C2=O)cc1 ZINC000009310355 555086071 /nfs/dbraw/zinc/08/60/71/555086071.db2.gz XPCJQNWWHOAQMJ-KOEQRZSOSA-N -1 0 492.487 4.734 50 10 JJCARM CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)OCc1ccc(/N=N/c2ccccc2)cc1)C(=O)[O-] ZINC000013542706 555489456 /nfs/dbraw/zinc/48/94/56/555489456.db2.gz GDWCICAVNWGMDQ-HCNWAXQFSA-N -1 0 466.538 4.819 50 10 JJCARM Cc1ccc(OCCCn2cc(/C=C3\C(=O)[N-]C(=O)N(Cc4ccco4)C3=O)c3ccccc32)cc1C ZINC000013569686 555507992 /nfs/dbraw/zinc/50/79/92/555507992.db2.gz UZMNVPNLAOXOMX-PCLIKHOPSA-N -1 0 497.551 4.982 50 10 JJCARM Cc1[n-]n(-c2ccc(C)c(C)c2)c(=O)c1C=Nc1ncc(Br)cc1Br ZINC000013575658 555514195 /nfs/dbraw/zinc/51/41/95/555514195.db2.gz IXRYPTJEIISHGI-DHDCSXOGSA-N -1 0 464.161 4.942 50 10 JJCARM CCOc1cc(/C=C2/C(=O)[N-]N(c3ccc(F)cc3)C2=O)cc(Cl)c1OCc1ccccc1 ZINC000022298912 555918564 /nfs/dbraw/zinc/91/85/64/555918564.db2.gz KSHMYUQHXFWLEG-NDENLUEZSA-N -1 0 466.896 4.918 50 10 JJCARM CCc1nc2sc([C@H](c3ccccc3Cl)N3CCN(c4ccc(OC)cc4)CC3)c([O-])n2n1 ZINC000022854946 555962085 /nfs/dbraw/zinc/96/20/85/555962085.db2.gz SCSUKBHLUMGKBU-NRFANRHFSA-N -1 0 484.025 4.632 50 10 JJCARM CCc1nc2sc([C@H](c3cccc(Cl)c3)N3CCN(c4ccc(OC)cc4)CC3)c([O-])n2n1 ZINC000022854949 555962157 /nfs/dbraw/zinc/96/21/57/555962157.db2.gz XNHCIZVLVDJDFL-NRFANRHFSA-N -1 0 484.025 4.632 50 10 JJCARM COc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(F)cc3)C2=O)c([N+](=O)[O-])cc1OCc1ccccc1 ZINC000015799110 556007329 /nfs/dbraw/zinc/00/73/29/556007329.db2.gz RTLDRZXWBKFKCO-YBFXNURJSA-N -1 0 491.431 4.828 50 10 JJCARM COc1ccc(N2CCN([C@@H](c3sc4nc(C)nn4c3[O-])c3ccc(C(C)C)cc3)CC2)cc1 ZINC000023157234 556025788 /nfs/dbraw/zinc/02/57/88/556025788.db2.gz PSCRDLXJVGWORZ-HSZRJFAPSA-N -1 0 477.634 4.848 50 10 JJCARM O=C(OCc1csc(Nc2ccccc2)n1)c1cc([N-]S(=O)(=O)c2cccs2)ccc1O ZINC000012555706 556041262 /nfs/dbraw/zinc/04/12/62/556041262.db2.gz DKHQEYWXIMKWRZ-UHFFFAOYSA-N -1 0 487.584 4.812 50 10 JJCARM COc1ccc(-c2ccc(/C=C3\SC(=S)N([C@H](Cc4ccccc4)C(=O)[O-])C3=O)o2)cc1 ZINC000013073878 556274293 /nfs/dbraw/zinc/27/42/93/556274293.db2.gz SLHRKNNHAFUFOX-BWCLHNGZSA-N -1 0 465.552 4.852 50 10 JJCARM CC(C)[C@H](C(=O)[O-])N1C(=O)/C(=C\c2ccc(-c3ccc(Cl)cc3[N+](=O)[O-])o2)SC1=S ZINC000013075868 556277820 /nfs/dbraw/zinc/27/78/20/556277820.db2.gz SZFCQBDGJGFGEX-WPBGYSLVSA-N -1 0 466.924 4.819 50 10 JJCARM COc1ccccc1OCCOc1c(Cl)cc(/C=C2\C(=O)[N-]N(c3ccccc3)C2=O)cc1Cl ZINC000027531834 556292394 /nfs/dbraw/zinc/29/23/94/556292394.db2.gz QLKYNXRXMOPLQM-QGOAFFKASA-N -1 0 499.350 4.921 50 10 JJCARM CC1CCN(C(=O)Cn2cc(C=C3C(=O)[N-]C(=O)N(c4ccccc4F)C3=O)c3ccccc32)CC1 ZINC000027549088 556295534 /nfs/dbraw/zinc/29/55/34/556295534.db2.gz NNJAMJNDPYWQEI-XSFVSMFZSA-N -1 0 488.519 4.546 50 10 JJCARM Cc1cccc(N2C(=O)[N-]C(=O)C(=Cc3cn(CC(=O)N4CCCCC4)c4ccccc34)C2=O)c1C ZINC000027549113 556295751 /nfs/dbraw/zinc/29/57/51/556295751.db2.gz KKWZNWLZUPTCCT-PXLXIMEGSA-N -1 0 484.556 4.777 50 10 JJCARM Cc1ccc(N2[N-]C(=O)/C(=C/c3ccc(-c4cc([N+](=O)[O-])ccc4Cl)o3)C2=O)cc1Cl ZINC000032109789 556420182 /nfs/dbraw/zinc/42/01/82/556420182.db2.gz VAZNVSMZIKOGSF-YBEGLDIGSA-N -1 0 458.257 4.931 50 10 JJCARM CCOc1cc(/C=C2/SC(=S)N(CCC(=O)[O-])C2=O)ccc1OCc1ccccc1Cl ZINC000032694335 556471797 /nfs/dbraw/zinc/47/17/97/556471797.db2.gz GEPXSWUSCNFHMB-XDHOZWIPSA-N -1 0 477.991 4.994 50 10 JJCARM CCN(CC)c1ccc([C@H]2CC(c3ccc(Br)cc3)=NN2C(=O)CCC(=O)[O-])cc1 ZINC000056897444 569592409 /nfs/dbraw/zinc/59/24/09/569592409.db2.gz CNKTUFPFFARXQI-OAQYLSRUSA-N -1 0 472.383 4.838 50 10 JJCARM CC(=O)Oc1ccc(-n2c(C)cc(C=C3C(=O)[N-]C(=S)N(c4ccccc4)C3=O)c2C)cc1 ZINC000033926488 569637677 /nfs/dbraw/zinc/63/76/77/569637677.db2.gz KTCHYVIBOHSNBC-HMAPJEAMSA-N -1 0 459.527 4.691 50 10 JJCARM Cc1cccc(COc2ccc(Br)cc2/C=C2/C(=O)[N-]N(c3ccccc3)C2=O)c1 ZINC000035190589 569677911 /nfs/dbraw/zinc/67/79/11/569677911.db2.gz DOPOYCIMFBVKKB-STZFKDTASA-N -1 0 463.331 4.798 50 10 JJCARM Cc1ccccc1COc1ccc(Br)cc1/C=C1/C(=O)[N-]N(c2ccccc2)C1=O ZINC000035190586 569677986 /nfs/dbraw/zinc/67/79/86/569677986.db2.gz METCZUXBFMJMPY-STZFKDTASA-N -1 0 463.331 4.798 50 10 JJCARM COc1cccc(Oc2c(=O)c3ccc([O-])c(C[NH+]4CCC(C(=O)[O-])CC4)c3oc2C(F)(F)F)c1 ZINC000094993348 569721463 /nfs/dbraw/zinc/72/14/63/569721463.db2.gz SQICMLNUKNFBKB-UHFFFAOYSA-N -1 0 493.434 4.615 50 10 JJCARM CC(C)c1ccc([C@@H]2CC(=O)Oc3cc([O-])c4c(=O)c(O)c(-c5ccc(O)c(O)c5)oc4c32)cc1 ZINC000096221751 569738971 /nfs/dbraw/zinc/73/89/71/569738971.db2.gz TXYIYMDLHNBBRU-INIZCTEOSA-N -1 0 474.465 4.847 50 10 biogenic JJCARM O=C1C[C@@H](c2cccc3ccccc32)c2c(cc([O-])c3c(=O)c(O)c(-c4ccc(O)c(O)c4)oc32)O1 ZINC000096221594 569739118 /nfs/dbraw/zinc/73/91/18/569739118.db2.gz IDPGHQBBECCKOX-KRWDZBQOSA-N -1 0 482.444 4.877 50 10 biogenic JJCARM COC(=O)C[C@H](c1cc(F)c(F)c(F)c1)c1c(=O)c(O)c([O-])c2c(O)cc(-c3ccccc3)oc1-2 ZINC000096221939 569739287 /nfs/dbraw/zinc/73/92/87/569739287.db2.gz JWEVBKSWKXIJFI-CYBMUJFWSA-N -1 0 486.398 4.689 50 10 biogenic JJCARM COC(=O)C[C@H](c1cccc2cccnc21)c1c(=O)c(O)c([O-])c2c(O)cc(-c3ccccc3)oc1-2 ZINC000096221872 569739297 /nfs/dbraw/zinc/73/92/97/569739297.db2.gz GKEXISDGJQECEO-GOSISDBHSA-N -1 0 483.476 4.820 50 10 biogenic JJCARM CCOc1cc(/C=C2/C(=O)[N-]N(c3ccccc3)C2=O)ccc1OCCOc1cc(C)ccc1C ZINC000096544489 569740724 /nfs/dbraw/zinc/74/07/24/569740724.db2.gz XJILHKRHXSEBDO-QJOMJCCJSA-N -1 0 472.541 4.621 50 10 JJCARM CCOC(=O)c1sc(N=Cc2c(C)[n-]n(-c3ccc(C)c(C)c3)c2=O)c(C(=O)OCC)c1C ZINC000101112493 569783198 /nfs/dbraw/zinc/78/31/98/569783198.db2.gz ZDZMNQSDVMNLLC-LDADJPATSA-N -1 0 469.563 4.745 50 10 JJCARM COc1cc(S(=O)(=O)Nc2ccccc2)ccc1N=Cc1c(C)[n-]n(-c2ccc(Cl)cc2)c1=O ZINC000101114152 569783349 /nfs/dbraw/zinc/78/33/49/569783349.db2.gz HECOLHIBBZRRTH-RCCKNPSSSA-N -1 0 496.976 4.868 50 10 JJCARM CC(=O)c1c(C)n(-c2ccc(C)cc2)c2cc(Br)c([O-])c(CN3CCOCC3)c21 ZINC000038909383 569809107 /nfs/dbraw/zinc/80/91/07/569809107.db2.gz FTIVAEVHGMKZPX-UHFFFAOYSA-N -1 0 457.368 4.750 50 10 JJCARM Cc1cc(/C=C2\C(=O)[N-]C(=S)N(c3cccc(Br)c3)C2=O)c(C)n1-c1ccc(F)cc1 ZINC000000654314 193879309 /nfs/dbraw/zinc/87/93/09/193879309.db2.gz MRSJVVQMTPZIFP-RGVLZGJSSA-N -1 0 498.377 4.827 50 10 JJCARM CC(=O)Nc1ccc(-n2c(C)cc(C=C3C(=O)[N-]C(=O)N(c4ccc(C)c(C)c4)C3=O)c2C)cc1 ZINC000001092429 194022479 /nfs/dbraw/zinc/02/24/79/194022479.db2.gz VGEKYBDOIFEEAC-ZVHZXABRSA-N -1 0 470.529 4.540 50 10 JJCARM CCOc1cc(/C=C2/SC(=S)N(CC(=O)[O-])C2=O)ccc1OCc1ccc(Cl)cc1 ZINC000001204181 194069472 /nfs/dbraw/zinc/06/94/72/194069472.db2.gz OMCYCIJCJNEGBG-VCHYOVAHSA-N -1 0 463.964 4.604 50 10 JJCARM CCc1ccc(/C=C2\SC(=S)N(CCCC(=O)Nc3ccccc3C(=O)[O-])C2=O)cc1 ZINC000001186905 194064705 /nfs/dbraw/zinc/06/47/05/194064705.db2.gz VWZDTZHYRYPGHC-RGEXLXHISA-N -1 0 454.573 4.567 50 10 JJCARM COc1cc(/C=C2\SC(=S)N(CCCC(=O)[O-])C2=O)ccc1OCc1ccccc1Cl ZINC000001476413 194125561 /nfs/dbraw/zinc/12/55/61/194125561.db2.gz ZBCQLDHCIVDPBM-UNOMPAQXSA-N -1 0 477.991 4.994 50 10 JJCARM Cc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(CCCC(=O)[O-])C2=O)cc1 ZINC000001452583 194123365 /nfs/dbraw/zinc/12/33/65/194123365.db2.gz SOGLXZHVDWMTGF-ZHZULCJRSA-N -1 0 463.584 4.914 50 10 JJCARM COc1cc(/C=C2/C(=O)[N-]N(c3ccccc3)C2=O)cc(Cl)c1OCCOc1ccc(C)c(C)c1 ZINC000001771496 194136738 /nfs/dbraw/zinc/13/67/38/194136738.db2.gz ICRAQZWTHIJEMS-HMAPJEAMSA-N -1 0 492.959 4.885 50 10 JJCARM Cc1ccc(OCCOc2ccc(Br)cc2/C=C2/C(=O)[N-]N(c3ccccc3)C2=O)cc1 ZINC000001743261 194133003 /nfs/dbraw/zinc/13/30/03/194133003.db2.gz CTZPUGZRBWFPPO-JWGURIENSA-N -1 0 493.357 4.677 50 10 JJCARM O=C([O-])CCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2)SC1=S ZINC000002418325 194160861 /nfs/dbraw/zinc/16/08/61/194160861.db2.gz RDUVWTFQUMZLIG-PDGQHHTCSA-N -1 0 469.975 4.869 50 10 JJCARM O=C([O-])CCN1C(=O)/C(=C/c2cc([N+](=O)[O-])ccc2OCc2ccccc2Cl)SC1=S ZINC000001889484 194152496 /nfs/dbraw/zinc/15/24/96/194152496.db2.gz RLFYTKHCVIGYPF-YVLHZVERSA-N -1 0 478.935 4.503 50 10 JJCARM COc1ccccc1NC(=O)c1sc2nc(N3CCOCC3)cc(-c3ccccc3)c2c1[O-] ZINC000020714209 195205984 /nfs/dbraw/zinc/20/59/84/195205984.db2.gz BYSIUUIJUIZNHI-UHFFFAOYSA-N -1 0 461.543 4.766 50 10 JJCARM O=C([O-])CN1C(=O)/C(=C\c2ccccc2OCc2ccc(Cl)cc2Cl)SC1=S ZINC000008425121 518201437 /nfs/dbraw/zinc/20/14/37/518201437.db2.gz UEKDFNOPUBCLCP-FRKPEAEDSA-N -1 0 454.356 4.858 50 10 JJCARM CCOc1cc(/C=C2/C(=O)[N-]N(c3ccc(C)c(C)c3)C2=O)ccc1OCCc1ccccc1 ZINC000016689037 520622088 /nfs/dbraw/zinc/62/20/88/520622088.db2.gz TVYHBNQZBUPPPW-ULJHMMPZSA-N -1 0 456.542 4.785 50 10 JJCARM CCOC(=O)COc1ccc(C=C2C(=O)[N-]C(=S)N(c3cccc(Cl)c3Cl)C2=O)cc1 ZINC000001176767 520800801 /nfs/dbraw/zinc/80/08/01/520800801.db2.gz PHZGGHYHCRQGGL-GXDHUFHOSA-N -1 0 479.341 4.607 50 10 JJCARM CCOC(=O)c1ccc(-c2ccc(/C=C3\C(=O)[N-]C(=S)N(c4ccc(Cl)cc4)C3=O)o2)cc1 ZINC000013569244 521460282 /nfs/dbraw/zinc/46/02/82/521460282.db2.gz XVBVSRMIWGWZGX-CPNJWEJPSA-N -1 0 480.929 4.608 50 10 JJCARM COc1cc(-c2c3oc4c(ccc(O)c4[O-])c3nc3c2c(=O)[nH]n3C2CCCC2)cc(OC)c1OC ZINC000085878527 521896428 /nfs/dbraw/zinc/89/64/28/521896428.db2.gz SSFBJOCLVQWOFR-UHFFFAOYSA-N -1 0 491.500 4.843 50 10 biogenic JJCARM COc1cc(/C=C2/C(=O)[N-]N(c3ccccc3)C2=O)cc(Br)c1OCc1ccc(C)cc1 ZINC000033332237 521948471 /nfs/dbraw/zinc/94/84/71/521948471.db2.gz HLYGDOUYOOTCRU-NDENLUEZSA-N -1 0 493.357 4.807 50 10 JJCARM COc1cc(/C=C2\C(=O)[N-]N(c3ccccc3)C2=O)cc(Cl)c1OCCOc1ccc(C)c(C)c1 ZINC000016182868 521963397 /nfs/dbraw/zinc/96/33/97/521963397.db2.gz ICRAQZWTHIJEMS-HYARGMPZSA-N -1 0 492.959 4.885 50 10 JJCARM COc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(Cl)cc3)C2=O)ccc1OCc1ccc(F)cc1 ZINC000013616187 521964398 /nfs/dbraw/zinc/96/43/98/521964398.db2.gz LTNNXYFKECKVFF-UDWIEESQSA-N -1 0 480.879 4.733 50 10 JJCARM COc1cc(Br)c(/C=C2\C(=O)N(c3ccc(Cl)c(C(=O)[O-])c3)N=C2C)cc1OC ZINC000012412828 522019617 /nfs/dbraw/zinc/01/96/17/522019617.db2.gz HQELASUKFYEFGP-MLPAPPSSSA-N -1 0 479.714 4.624 50 10 JJCARM COC(=O)c1cccc(-c2ccc(/C=C3/C(=O)N(c4cccc(C(=O)[O-])c4)N=C3C(F)(F)F)o2)c1 ZINC000033333416 522189564 /nfs/dbraw/zinc/18/95/64/522189564.db2.gz RYXKZJIRTNQUKS-LDADJPATSA-N -1 0 484.386 4.780 50 10 JJCARM COc1cc(N2CCOCC2)ccc1C=C1C(=O)[N-]C(=S)N(c2cccc(Cl)c2Cl)C1=O ZINC000016183447 522635528 /nfs/dbraw/zinc/63/55/28/522635528.db2.gz DKIGHGVUMOKQEI-RVDMUPIBSA-N -1 0 492.384 4.510 50 10 JJCARM COc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(CCC(=O)[O-])C2=O)cc1C ZINC000016806247 523242042 /nfs/dbraw/zinc/24/20/42/523242042.db2.gz OQIUCNXCCPVIPN-MOSHPQCFSA-N -1 0 479.583 4.532 50 10 JJCARM CCc1cc2c(=O)c(-c3nc(C)cs3)coc2c([C@@H](c2ccccc2)N2CCOCC2)c1[O-] ZINC000020412159 523843461 /nfs/dbraw/zinc/84/34/61/523843461.db2.gz LKAILIFSHRJTOM-JOCHJYFZSA-N -1 0 462.571 4.915 50 10 JJCARM COc1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccccc3OCC(=O)Nc3cccc(C)c3)C2=O)cc1 ZINC000002818495 524392891 /nfs/dbraw/zinc/39/28/91/524392891.db2.gz XVRAICQEVBUOJN-PXLXIMEGSA-N -1 0 485.496 4.528 50 10 JJCARM COc1ccc2ccc(OC)c(/C=C3\C(=O)[N-]C(=S)N(c4ccc(Cl)c(Cl)c4)C3=O)c2c1 ZINC000009259343 525647902 /nfs/dbraw/zinc/64/79/02/525647902.db2.gz UNOKPVCLPLWPKJ-GZTJUZNOSA-N -1 0 487.364 4.995 50 10 JJCARM O=C([O-])[C@H](Cc1ccccc1)N1C(=O)/C(=C\c2ccc(-c3ccccc3[N+](=O)[O-])o2)SC1=S ZINC000012273970 526305648 /nfs/dbraw/zinc/30/56/48/526305648.db2.gz DXTUISJJJQVOHB-ACRNLXFHSA-N -1 0 480.523 4.752 50 10 JJCARM O=C([O-])c1ccc(COc2ccc(/C=C3\SC(=S)N(Cc4cccnc4)C3=O)cc2)cc1 ZINC000004399568 526368812 /nfs/dbraw/zinc/36/88/12/526368812.db2.gz FYKRXTGGBIJWFX-MTJSOVHGSA-N -1 0 462.552 4.760 50 10 JJCARM O=C1[N-]C(=O)N(c2ccc3ccccc3c2)C(=O)/C1=C\c1c[nH]c2ccc(Br)cc12 ZINC000016193510 527048224 /nfs/dbraw/zinc/04/82/24/527048224.db2.gz LIJFIWMRLALSAZ-GRSHGNNSSA-N -1 0 460.287 4.750 50 10 JJCARM O=C([O-])CN1C(=O)/C(=C\c2cc(Br)ccc2OCc2ccccc2Cl)SC1=S ZINC000003000250 527607573 /nfs/dbraw/zinc/60/75/73/527607573.db2.gz AIZIUORFVVXUMS-LZYBPNLTSA-N -1 0 498.807 4.967 50 10 JJCARM CCOc1cc(Br)c(C=C2C(=O)[N-]C(=S)N(c3ccc(F)cc3)C2=O)cc1OC ZINC000096476670 535661847 /nfs/dbraw/zinc/66/18/47/535661847.db2.gz GTIAYSGDORMPDZ-ZSOIEALJSA-N -1 0 479.327 4.667 50 10 JJCARM COc1cc(/C=C2/C(=O)[N-]C(=O)N(c3ccc(Cl)cc3)C2=O)ccc1OCc1ccc(F)cc1 ZINC000000666318 553742557 /nfs/dbraw/zinc/74/25/57/553742557.db2.gz LTNNXYFKECKVFF-NDENLUEZSA-N -1 0 480.879 4.733 50 10 JJCARM CCOC(=O)c1ccc(-c2ccc(/C=C3/C(=O)[N-]N(c4cccc(C(F)(F)F)c4)C3=O)o2)cc1 ZINC000000668556 553743904 /nfs/dbraw/zinc/74/39/04/553743904.db2.gz UVXICRIGDNLUPS-UYRXBGFRSA-N -1 0 470.403 4.604 50 10 JJCARM O=C([O-])c1cccc(N2C(=O)/C(=C3/C(=O)N(Cc4ccccc4)c4ccccc43)SC2=S)c1 ZINC000001276515 553939699 /nfs/dbraw/zinc/93/96/99/553939699.db2.gz MPCCPOXXPVCGFT-MRCUWXFGSA-N -1 0 472.547 4.708 50 10 JJCARM Cc1ccccc1Cn1cc(/C=C2/C(=O)[N-]C(=O)N(c3ccc(F)cc3)C2=O)c2ccccc21 ZINC000002221972 554101362 /nfs/dbraw/zinc/10/13/62/554101362.db2.gz IRPQGSHWKFOZRA-UCQKPKSFSA-N -1 0 453.473 4.804 50 10 JJCARM CCOc1cc(/C=C2\C(=O)[N-]C(=O)N(c3cccc(Br)c3)C2=O)cc(Cl)c1OCC ZINC000002735669 554319137 /nfs/dbraw/zinc/31/91/37/554319137.db2.gz GHFAVOWVWSUHMR-OVCLIPMQSA-N -1 0 493.741 4.566 50 10 JJCARM O=C1[N-]C(=O)N(c2ccc3c(c2)OCO3)C(=O)/C1=C/c1ccc(Sc2ccc(Cl)cc2)cc1 ZINC000002832531 554368302 /nfs/dbraw/zinc/36/83/02/554368302.db2.gz AIZOKGVADHVKNK-YBFXNURJSA-N -1 0 478.913 4.886 50 10 JJCARM O=C([O-])c1cccc(N2N=C(C(F)(F)F)/C(=C/c3ccc(-c4ccccc4[N+](=O)[O-])o3)C2=O)c1 ZINC000002832765 554368474 /nfs/dbraw/zinc/36/84/74/554368474.db2.gz RMOGKOXPAXDADB-WJDWOHSUSA-N -1 0 471.347 4.902 50 10 JJCARM CCOc1cc(/C=C2\C(=O)[N-]N(c3ccccc3)C2=O)ccc1OCCOc1cc(C)ccc1C ZINC000008407902 554577104 /nfs/dbraw/zinc/57/71/04/554577104.db2.gz XJILHKRHXSEBDO-HAVVHWLPSA-N -1 0 472.541 4.621 50 10 JJCARM CCOc1cc(/C=C2\C(=O)[N-]N(c3ccccc3)C2=O)ccc1OCCOc1ccc(C)cc1C ZINC000008407911 554577116 /nfs/dbraw/zinc/57/71/16/554577116.db2.gz YVGDZMZXUHJQJW-HAVVHWLPSA-N -1 0 472.541 4.621 50 10 JJCARM O=C1[N-]C(=O)N(c2ccc(F)cc2)C(=O)C1=Cc1cccn1CCOc1ccc(Cl)cc1 ZINC000008743424 554646161 /nfs/dbraw/zinc/64/61/61/554646161.db2.gz DADURGUFSQRFMQ-XSFVSMFZSA-N -1 0 453.857 4.866 50 10 JJCARM CCN(CC)c1ccc(/C=C2\C(=O)N(c3cccc(C(=O)[O-])c3)N=C2C)cc1Br ZINC000008872269 554768585 /nfs/dbraw/zinc/76/85/85/554768585.db2.gz JHVPNKMMBYQJGA-WQRHYEAKSA-N -1 0 456.340 4.800 50 10 JJCARM COc1ccc(N2C(=O)C(=Cc3cc(C)n(-c4ccc([N+](=O)[O-])cc4)c3C)C(=O)[N-]C2=S)cc1 ZINC000008997536 554859192 /nfs/dbraw/zinc/85/91/92/554859192.db2.gz IPFJMYFPCFPUAB-FYJGNVAPSA-N -1 0 476.514 4.683 50 10 JJCARM CCN(CC)c1ccc(NC=C2C(=O)[N-]C(=S)N(c3cccc(C(F)(F)F)c3)C2=O)cc1 ZINC000009008122 554862281 /nfs/dbraw/zinc/86/22/81/554862281.db2.gz VXMPYVYCBDZFPG-QGOAFFKASA-N -1 0 462.497 4.707 50 10 JJCARM CCOc1cccc(N2C(=O)/C(=C\c3cc(C)n(-c4ccc(C)cc4)c3C)C(=O)[N-]C2=S)c1 ZINC000009010270 554863754 /nfs/dbraw/zinc/86/37/54/554863754.db2.gz PUQKBHGNIZVGJW-UCQKPKSFSA-N -1 0 459.571 4.633 50 10 JJCARM Cc1cc(C)cc(N2C(=O)[N-]C(=O)C(=Cc3ccc(-c4ccc(Cl)c([N+](=O)[O-])c4)o3)C2=O)c1 ZINC000009035497 554868737 /nfs/dbraw/zinc/86/87/37/554868737.db2.gz MCVREEXONQZWJT-BOPFTXTBSA-N -1 0 465.849 4.791 50 10 JJCARM COc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cccn3Cc3ccc(Cl)cc3)C2=O)cc1Cl ZINC000009076091 554887359 /nfs/dbraw/zinc/88/73/59/554887359.db2.gz MRQYBNCCGNADLD-WQRHYEAKSA-N -1 0 470.312 4.518 50 10 JJCARM Cc1cc(/C=C2/SC(=O)N(Cc3ccc([N+](=O)[O-])cc3)C2=O)c(C)n1-c1ccc(C(=O)[O-])cc1 ZINC000009235173 555009135 /nfs/dbraw/zinc/00/91/35/555009135.db2.gz UAEKTFRFJQMTLZ-CIAFOILYSA-N -1 0 477.498 4.937 50 10 JJCARM COc1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccc(OCc4ccccc4Cl)c(OC)c3)C2=O)cc1 ZINC000009310353 555086047 /nfs/dbraw/zinc/08/60/47/555086047.db2.gz GAKFKIMLKHQMJT-DEDYPNTBSA-N -1 0 492.915 4.603 50 10 JJCARM Cc1cc(C=C2C(=O)[N-]C(=O)N(c3cc(C)cc(C)c3)C2=O)c(C)n1-c1ccc2ncccc2c1 ZINC000009311488 555088053 /nfs/dbraw/zinc/08/80/53/555088053.db2.gz NMRSAALOOLJJDX-IWIPYMOSSA-N -1 0 464.525 4.926 50 10 JJCARM CCOc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cc(C)n(-c4ccc(Cl)cc4)c3C)C2=O)cc1 ZINC000009424605 555189415 /nfs/dbraw/zinc/18/94/15/555189415.db2.gz JAFBOSDWMHQKBG-HMAPJEAMSA-N -1 0 463.921 4.813 50 10 JJCARM Cc1cccc(N2C(=O)[N-]C(=O)C(=Cc3ccc4c(c3)CCN4Cc3ccccc3Cl)C2=O)c1 ZINC000009463794 555234505 /nfs/dbraw/zinc/23/45/05/555234505.db2.gz MWGNEJVATLLGOL-PXLXIMEGSA-N -1 0 471.944 4.878 50 10 JJCARM COc1ccccc1[N-]S(=O)(=O)c1cc(NC=C2C(=O)N(c3ccccc3)N=C2C)ccc1C ZINC000009492358 555272205 /nfs/dbraw/zinc/27/22/05/555272205.db2.gz NFWIXARUZBBPJG-PGMHBOJBSA-N -1 0 476.558 4.523 50 10 JJCARM CCc1cc(C)cc(OCCOc2ccccc2/C=C2/C(=O)[N-]C(=O)N(c3cccc(C)c3)C2=O)c1 ZINC000009678806 555403053 /nfs/dbraw/zinc/40/30/53/555403053.db2.gz FQWUBEJGCBPIAQ-BWAHOGKJSA-N -1 0 484.552 4.990 50 10 JJCARM CC1=NN(c2cccc(C(=O)[O-])c2)C(=O)/C1=C/c1ccccc1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000013602619 555530384 /nfs/dbraw/zinc/53/03/84/555530384.db2.gz SCECYHBFVBFMAP-UNOMPAQXSA-N -1 0 488.412 4.800 50 10 JJCARM O=C([O-])c1cccc(-c2ccc(/C=C3\SC(=S)N(c4ccc([N+](=O)[O-])cc4)C3=O)o2)c1 ZINC000013602669 555530711 /nfs/dbraw/zinc/53/07/11/555530711.db2.gz FHJSNWHGKXTGFY-WQRHYEAKSA-N -1 0 452.469 4.959 50 10 JJCARM COc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cccn3Cc3ccccc3Cl)C2=O)cc1Cl ZINC000013689520 555583174 /nfs/dbraw/zinc/58/31/74/555583174.db2.gz NTGPWEZBFVNCGF-BOPFTXTBSA-N -1 0 470.312 4.518 50 10 JJCARM COc1ccc(-c2ccc(/C=C3\SC(=S)N([C@@H](C(=O)[O-])c4ccccc4)C3=O)o2)c([N+](=O)[O-])c1 ZINC000010232850 555657736 /nfs/dbraw/zinc/65/77/36/555657736.db2.gz MIHVRSCYJLGIPN-NURJGKTBSA-N -1 0 496.522 4.891 50 10 JJCARM O=C1[N-]C(=S)N(c2cccc(Cl)c2Cl)C(=O)/C1=C/c1ccc(Br)cc1 ZINC000022228563 555887283 /nfs/dbraw/zinc/88/72/83/555887283.db2.gz FUUWQUKAECMNOB-DHZHZOJOSA-N -1 0 456.148 4.587 50 10 JJCARM COc1ccc([N+](=O)[O-])cc1-c1ccc(C=C2C(=O)[N-]C(=S)N(c3ccccc3F)C2=O)o1 ZINC000015799914 556008406 /nfs/dbraw/zinc/00/84/06/556008406.db2.gz DMGQOACPDZCETA-RVDMUPIBSA-N -1 0 467.434 4.674 50 10 JJCARM COc1ccc(/C=C2/C(=O)[N-]C(=O)N(c3cc(C(F)(F)F)ccc3Cl)C2=O)cc1Cl ZINC000015821297 556009622 /nfs/dbraw/zinc/00/96/22/556009622.db2.gz ITBFMQOGXLBAKN-WDZFZDKYSA-N -1 0 459.207 4.687 50 10 JJCARM CCOc1cc(/C=C2/C(=O)[N-]C(=O)N(c3ccccc3F)C2=O)ccc1OCc1ccccc1F ZINC000015837662 556021324 /nfs/dbraw/zinc/02/13/24/556021324.db2.gz JTIPJYAAXMALBL-AQTBWJFISA-N -1 0 478.451 4.609 50 10 JJCARM COc1cc(C=C2C(=O)[N-]C(=O)N(c3ccccc3F)C2=O)c([N+](=O)[O-])cc1OCc1ccccc1 ZINC000015856983 556024620 /nfs/dbraw/zinc/02/46/20/556024620.db2.gz WNHDOKWQWDCPRA-BOPFTXTBSA-N -1 0 491.431 4.828 50 10 JJCARM COc1ccc(C=C2C(=O)[N-]C(=O)N(c3ccccc3)C2=O)cc1COc1ccc(NC(C)=O)cc1 ZINC000017028405 556207339 /nfs/dbraw/zinc/20/73/39/556207339.db2.gz XAHSRQRHECBXHY-HZHRSRAPSA-N -1 0 485.496 4.739 50 10 JJCARM Cc1cccc(C)c1OCCOc1ccc(C=C2C(=O)[N-]C(=O)N(Cc3ccco3)C2=O)cc1 ZINC000017058864 556214754 /nfs/dbraw/zinc/21/47/54/556214754.db2.gz YRWANDUCWYGKPN-JCMHNJIXSA-N -1 0 460.486 4.857 50 10 JJCARM Cc1oc2c(ccc([O-])c2CN2CCN(C(=O)N3CCCCC3)CC2)c(=O)c1-c1ccccc1Cl ZINC000026248597 556251126 /nfs/dbraw/zinc/25/11/26/556251126.db2.gz HYKXZOBZBLWLHY-UHFFFAOYSA-N -1 0 496.007 4.851 50 10 JJCARM COc1ccc(-c2ccc(/C=C3\SC(=S)N([C@@H](CC(C)C)C(=O)[O-])C3=O)o2)c([N+](=O)[O-])c1 ZINC000013073919 556274256 /nfs/dbraw/zinc/27/42/56/556274256.db2.gz VGFVLUHLLIEBFX-PMFHANACSA-N -1 0 476.532 4.564 50 10 JJCARM Cc1cccc(N2C(=O)[N-]C(=O)C(=Cc3cn(CC(=O)NCc4ccco4)c4ccccc34)C2=O)c1C ZINC000027549101 556295735 /nfs/dbraw/zinc/29/57/35/556295735.db2.gz KEHSUHILJKGKRC-LPYMAVHISA-N -1 0 496.523 4.674 50 10 JJCARM Cc1oc2c(ccc([O-])c2CN2CCN(C(=O)OC(C)(C)C)CC2)c(=O)c1-c1ccccc1 ZINC000028739505 556340765 /nfs/dbraw/zinc/34/07/65/556340765.db2.gz IGZTZBPFXNUAJK-UHFFFAOYSA-N -1 0 450.535 4.527 50 10 JJCARM CN1CCN(Cc2c([O-])ccc3c(=O)c(-c4cccc(Cl)c4)c(C(F)(F)F)oc32)CC1 ZINC000019791526 556370738 /nfs/dbraw/zinc/37/07/38/556370738.db2.gz YZLGQGSJCOQTOK-UHFFFAOYSA-N -1 0 452.860 4.585 50 10 biogenic JJCARM CCN1CCN(Cc2c([O-])ccc3c(=O)c(Oc4ccc(C)cc4)c(C(F)(F)F)oc32)CC1 ZINC000019792879 556371411 /nfs/dbraw/zinc/37/14/11/556371411.db2.gz RIMSHDYWRYQJJW-UHFFFAOYSA-N -1 0 462.468 4.756 50 10 JJCARM CCOc1ccccc1Oc1c(=O)c2ccc([O-])c(CN3CCOCC3)c2oc1C(F)(F)F ZINC000019793159 556372663 /nfs/dbraw/zinc/37/26/63/556372663.db2.gz VGAYRQZKEXRRFB-UHFFFAOYSA-N -1 0 465.424 4.541 50 10 biogenic,in-vitro JJCARM CCc1cc2c(oc(=O)c3cnc4c(sc5nc(C)cc(C)c54)c32)c(CN2CCOCC2)c1[O-] ZINC000032502206 556437406 /nfs/dbraw/zinc/43/74/06/556437406.db2.gz FQWALIFKMHHPSR-UHFFFAOYSA-N -1 0 475.570 4.821 50 10 JJCARM CC[C@H](C(=O)[O-])N1C(=O)/C(=C\c2ccc(OCc3ccccc3Cl)c(OC)c2)SC1=S ZINC000032694373 556472006 /nfs/dbraw/zinc/47/20/06/556472006.db2.gz WCTKFJMLDONRNI-YDDPGSGASA-N -1 0 477.991 4.992 50 10 JJCARM COc1cc(/C=C2\C(=O)[N-]N(c3ccccc3)C2=O)ccc1OCCCOc1ccc(Cl)cc1 ZINC000008453149 569591300 /nfs/dbraw/zinc/59/13/00/569591300.db2.gz JINZIJUNQMGUIU-CJLVFECKSA-N -1 0 478.932 4.658 50 10 JJCARM O=C1[N-]C(=O)N(Cc2ccco2)C(=O)C1=Cc1cccn1CCOc1cccc(C(F)(F)F)c1 ZINC000033762617 569633966 /nfs/dbraw/zinc/63/39/66/569633966.db2.gz FFWVLMOWZVYVDR-CPNJWEJPSA-N -1 0 473.407 4.681 50 10 JJCARM COc1cc(-c2c3oc4c(ccc(O)c4[O-])c3nc3c2c(=O)[nH]n3C2CCCCC2)ccc1O ZINC000085877761 569716117 /nfs/dbraw/zinc/71/61/17/569716117.db2.gz LSUHNGWPRWDAGY-UHFFFAOYSA-N -1 0 461.474 4.922 50 10 biogenic JJCARM COc1ccc(-c2c3oc4c(ccc(O)c4[O-])c3nc3c2c(=O)[nH]n3C2CCCCC2)cc1O ZINC000085879965 569716504 /nfs/dbraw/zinc/71/65/04/569716504.db2.gz JGHGHVMPHPCMEF-UHFFFAOYSA-N -1 0 461.474 4.922 50 10 biogenic JJCARM O=C1C[C@@H](c2cccc(OC(F)F)c2)c2c(c(O)c([O-])c3c(=O)cc(-c4ccccc4)oc32)O1 ZINC000096117527 569735827 /nfs/dbraw/zinc/73/58/27/569735827.db2.gz NSNZLNMTBKUXCX-HNNXBMFYSA-N -1 0 466.392 4.914 50 10 JJCARM CC(C)Oc1cccc([C@@H]2CC(=O)Oc3cc([O-])c4c(=O)c(O)c(-c5ccc(O)c(O)c5)oc4c32)c1 ZINC000096220972 569738588 /nfs/dbraw/zinc/73/85/88/569738588.db2.gz NJDZALSOJYHVDK-INIZCTEOSA-N -1 0 490.464 4.511 50 10 biogenic JJCARM CN(C)c1nc2ccccc2cc1[C@H]1CC(=O)Oc2c(O)c([O-])c3c(=O)cc(-c4ccccc4)oc3c21 ZINC000096220935 569738653 /nfs/dbraw/zinc/73/86/53/569738653.db2.gz QGENDANZXWNCFS-QGZVFWFLSA-N -1 0 494.503 4.926 50 10 biogenic JJCARM O=C1C[C@H](c2cccc3ccccc32)c2c(cc([O-])c3c(=O)c(O)c(-c4ccc(O)c(O)c4)oc32)O1 ZINC000096221596 569739004 /nfs/dbraw/zinc/73/90/04/569739004.db2.gz IDPGHQBBECCKOX-QGZVFWFLSA-N -1 0 482.444 4.877 50 10 biogenic JJCARM O=C1C[C@H](c2ccc(-c3ccccc3)o2)c2c(cc([O-])c3c(=O)c(O)c(-c4ccc(O)c(O)c4)oc32)O1 ZINC000096221634 569739088 /nfs/dbraw/zinc/73/90/88/569739088.db2.gz XWAJUVPTJCIRJL-OAHLLOKOSA-N -1 0 498.443 4.983 50 10 biogenic JJCARM CC(C)Oc1ccc([C@@H]2CC(=O)Oc3cc([O-])c4c(=O)c(O)c(-c5ccc(O)c(O)c5)oc4c32)cc1 ZINC000096222037 569739250 /nfs/dbraw/zinc/73/92/50/569739250.db2.gz ZMMYRUOHCMTUBJ-INIZCTEOSA-N -1 0 490.464 4.511 50 10 biogenic JJCARM COC(=O)C[C@@H](c1cccc2cccnc21)c1c(=O)c(O)c([O-])c2c(O)cc(-c3ccccc3)oc1-2 ZINC000096221870 569739313 /nfs/dbraw/zinc/73/93/13/569739313.db2.gz GKEXISDGJQECEO-SFHVURJKSA-N -1 0 483.476 4.820 50 10 biogenic JJCARM CCOc1cc(C=C2C(=O)[N-]C(=O)N(c3cc(C)ccc3C)C2=O)cc(Br)c1O ZINC000038168791 569799761 /nfs/dbraw/zinc/79/97/61/569799761.db2.gz QQPBZEDWBSPGTH-ZSOIEALJSA-N -1 0 459.296 4.677 50 10 JJCARM CC1=NN(c2ccc(Cl)c(C(=O)[O-])c2)C(=O)/C1=C\c1ccc(-c2ccc3c(c2)COC3=O)o1 ZINC000102571377 569814371 /nfs/dbraw/zinc/81/43/71/569814371.db2.gz ASCOQVVAHOJNBL-ZDLGFXPLSA-N -1 0 462.845 4.775 50 10 JJCARM Cc1ccccc1NC(=O)c1cc2ccccc2c(CN2CCN(C(=O)c3ccoc3)CC2)c1[O-] ZINC000040149129 569818573 /nfs/dbraw/zinc/81/85/73/569818573.db2.gz HPGKMJBJEZHPCZ-UHFFFAOYSA-N -1 0 469.541 4.657 50 10 JJCARM O=C1[C@@H]2ON(c3ccccc3)[C@@H](c3cc(Cl)cc(Cl)c3[O-])[C@@H]2C(=O)N1c1ccc(F)cc1 ZINC000102759810 569821731 /nfs/dbraw/zinc/82/17/31/569821731.db2.gz GOSURHXZEBZUIP-IRFCIJBXSA-N -1 0 473.287 4.889 50 10 JJCARM O=C1[C@@H]2ON(c3ccccc3)[C@@H](c3cc(Cl)cc(Cl)c3[O-])[C@H]2C(=O)N1Cc1ccccc1 ZINC000102760947 569821925 /nfs/dbraw/zinc/82/19/25/569821925.db2.gz RZOPRTLUUCKVMN-RZUBCFFCSA-N -1 0 469.324 4.746 50 10 JJCARM CSCC[C@@H](C(=O)[O-])N1C(=O)/C(=C/c2ccc(-c3ccc([N+](=O)[O-])cc3Cl)o2)SC1=S ZINC000040567361 569830388 /nfs/dbraw/zinc/83/03/88/569830388.db2.gz CIJZWPZWCUZQDM-CIKBWMHTSA-N -1 0 498.991 4.916 50 10 JJCARM CCc1c(-c2ccc(F)cc2)nn2c1N[C@H](c1ccccc1O)[C@@H](c1ccccc1)[C@@]2(O)C(=O)[O-] ZINC000106938063 569855923 /nfs/dbraw/zinc/85/59/23/569855923.db2.gz UKSDVVVBOFVOSY-LSCGWGKXSA-N -1 0 473.504 4.638 50 10 JJCARM COc1cc(S(=O)(=O)Nc2cccc(C)c2)ccc1N=Cc1c(C)[n-]n(-c2ccccc2)c1=O ZINC000109037086 569860348 /nfs/dbraw/zinc/86/03/48/569860348.db2.gz XKMUAMYCBDLYSN-CJLVFECKSA-N -1 0 476.558 4.523 50 10 JJCARM COc1ccc(Oc2ccc(C(F)(F)F)cc2[N-]S(=O)(=O)c2cccc3nonc32)cc1 ZINC000001028515 194005388 /nfs/dbraw/zinc/00/53/88/194005388.db2.gz MRMNKZFMZBFLRD-UHFFFAOYSA-N -1 0 465.409 4.843 50 10 JJCARM COc1ccc(C=C2C(=O)[N-]C(=O)N(c3cccc(Cl)c3Cl)C2=O)c(OC)c1OC ZINC000001132637 194040244 /nfs/dbraw/zinc/04/02/44/194040244.db2.gz PINRGVHBVPIBOG-PKNBQFBNSA-N -1 0 451.262 4.526 50 10 JJCARM COc1cc(Br)c(/C=C2/SC(=S)N(c3cccc(C(=O)[O-])c3)C2=O)cc1OC ZINC000001135475 194041937 /nfs/dbraw/zinc/04/19/37/194041937.db2.gz JFPTWLJGFVJUJK-LZYBPNLTSA-N -1 0 480.361 4.570 50 10 JJCARM Cc1cc(C=C2C(=O)[N-]C(=O)N(c3cccc(C)c3C)C2=O)c(C)n1-c1ccc2c(c1)OCO2 ZINC000001137918 194042954 /nfs/dbraw/zinc/04/29/54/194042954.db2.gz ISOIURTWDJVKDJ-RGVLZGJSSA-N -1 0 457.486 4.946 50 10 JJCARM CN(CCOc1ccc(C[C@H](Nc2ccccc2C(=O)c2ccccc2)C(=O)[O-])cc1)c1ccccn1 ZINC000001490073 194126081 /nfs/dbraw/zinc/12/60/81/194126081.db2.gz QTQMRBZOBKYXCG-MHZLTWQESA-N -1 0 495.579 4.936 50 10 in-vitro JJCARM Cc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(F)cc3)C2=O)c(C)n1-c1ccc([N+](=O)[O-])cc1C ZINC000002969270 194187176 /nfs/dbraw/zinc/18/71/76/194187176.db2.gz JEJHUGUOIUAFRZ-UDWIEESQSA-N -1 0 462.437 4.957 50 10 JJCARM O=C1[N-]C(=S)N(c2ccc(F)cc2)C(=O)/C1=C/c1ccc(-c2ccc(Br)cc2)o1 ZINC000002989811 194196277 /nfs/dbraw/zinc/19/62/77/194196277.db2.gz CRRCUTMKVXWPIX-GZTJUZNOSA-N -1 0 471.307 4.680 50 10 JJCARM COC(=O)c1cccc(-c2ccc(/C=C3\C(=O)N(c4ccc(C(=O)[O-])cc4)N=C3C(F)(F)F)o2)c1 ZINC000002996489 194197884 /nfs/dbraw/zinc/19/78/84/194197884.db2.gz YNUOKRCJNDKNNK-PDGQHHTCSA-N -1 0 484.386 4.780 50 10 JJCARM O=C1[N-]C(=O)N(c2ccc(Cl)cc2)C(=O)C1=CNc1ccc(Br)c2ccccc12 ZINC000003670844 194358544 /nfs/dbraw/zinc/35/85/44/194358544.db2.gz OTJCSTWDXSNLTE-WJDWOHSUSA-N -1 0 470.710 4.835 50 10 JJCARM O=C([O-])c1cccc(NC(=O)CCCCCN2C(=O)/C(=C/c3ccccc3)SC2=S)c1 ZINC000003864822 194365342 /nfs/dbraw/zinc/36/53/42/194365342.db2.gz NSPZWGPIOFEQFR-RGEXLXHISA-N -1 0 454.573 4.785 50 10 JJCARM COc1ccc(C=C2C(=O)N(c3ccc(C)cc3)C(=S)N(c3ccc(C)cc3)C2=O)cc1C(=O)[O-] ZINC000004646080 194393245 /nfs/dbraw/zinc/39/32/45/194393245.db2.gz MPPOAIICQRFNMY-UHFFFAOYSA-N -1 0 486.549 4.759 50 10 JJCARM O=C([O-])c1cc(O)ccc1NC(=O)c1ccc2c(c1)C(=O)N(c1ccccc1-c1ccccc1)C2=O ZINC000009659540 194854629 /nfs/dbraw/zinc/85/46/29/194854629.db2.gz DFZSMOVEUTYFIK-UHFFFAOYSA-N -1 0 478.460 4.810 50 10 JJCARM CSCC[C@H](C(=O)[O-])N1C(=O)/C(=C\c2ccc(-c3ccc(C)cc3[N+](=O)[O-])o2)SC1=S ZINC000009884770 195013761 /nfs/dbraw/zinc/01/37/61/195013761.db2.gz KLESTBLDEYRJTJ-NGWPFTMJSA-N -1 0 478.573 4.571 50 10 JJCARM CC(=O)N(c1nc(/C=C2\SC(=S)N(CCCC(=O)[O-])C2=O)cs1)c1c(C)cccc1C ZINC000012773536 195119390 /nfs/dbraw/zinc/11/93/90/195119390.db2.gz JWCMYGBMVCZHQM-YBEGLDIGSA-N -1 0 475.617 4.511 50 10 JJCARM Cc1nn(-c2ccc(C)cc2C)c(Cl)c1/C=C1\CCn2c1nc1cc(C(=O)[O-])ccc1c2=O ZINC000012848934 195153753 /nfs/dbraw/zinc/15/37/53/195153753.db2.gz VAPJETOPJYSKSC-LFIBNONCSA-N -1 0 460.921 4.803 50 10 JJCARM Cc1nn(-c2cc(C)ccc2C)c(Cl)c1/C=C1\CCn2c1nc1cc(C(=O)[O-])ccc1c2=O ZINC000012862206 195159784 /nfs/dbraw/zinc/15/97/84/195159784.db2.gz FFIKJCSPBSXSQO-LFIBNONCSA-N -1 0 460.921 4.803 50 10 JJCARM CCOc1ccc(/C=C2\C(=O)[N-]C(=O)N(c3cccc(Br)c3)C2=O)c2ccccc12 ZINC000001186331 520850213 /nfs/dbraw/zinc/85/02/13/520850213.db2.gz BOLISTACNLOSFB-XDHOZWIPSA-N -1 0 465.303 4.667 50 10 JJCARM COc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc([N+](=O)[O-])cc3)C2=O)ccc1OCc1ccc(C)cc1 ZINC000016156323 521946895 /nfs/dbraw/zinc/94/68/95/521946895.db2.gz LMCGFGOFJOZFDO-FYJGNVAPSA-N -1 0 487.468 4.998 50 10 JJCARM COc1cc(/C=C2/SC(=S)N(c3cccc(C(=O)[O-])c3)C2=O)cc(Br)c1OC ZINC000033392576 521957942 /nfs/dbraw/zinc/95/79/42/521957942.db2.gz UPZQYNCSLDAIOW-OVCLIPMQSA-N -1 0 480.361 4.570 50 10 JJCARM COc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(O)cc3)C2=O)ccc1OCc1ccccc1F ZINC000033421018 521959421 /nfs/dbraw/zinc/95/94/21/521959421.db2.gz JDMIZZIWTVDODS-UNOMPAQXSA-N -1 0 462.433 4.626 50 10 JJCARM COc1cc(/C=C2\C(=O)[N-]N(c3ccc(Cl)cc3)C2=O)ccc1OCc1ccc(F)cc1 ZINC000033401766 521963339 /nfs/dbraw/zinc/96/33/39/521963339.db2.gz WLLXPWSTDGNRJU-UDWIEESQSA-N -1 0 452.869 4.528 50 10 JJCARM COc1cc(/C=C2\SC(=S)N(c3cccc(C(F)(F)F)c3)C2=O)ccc1OCC(=O)[O-] ZINC000012504531 521977789 /nfs/dbraw/zinc/97/77/89/521977789.db2.gz VYKVUKXEWUALQJ-PXNMLYILSA-N -1 0 469.462 4.583 50 10 JJCARM CCn1c(CCc2cccc([N-]S(=O)(=O)c3cccc4nsnc43)c2)nc2ccccc21 ZINC000033275374 523182457 /nfs/dbraw/zinc/18/24/57/523182457.db2.gz PWNNSXGUCSOJNT-UHFFFAOYSA-N -1 0 463.588 4.647 50 10 JJCARM COc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(CCCC(=O)[O-])C2=O)cc1C ZINC000016804883 523240898 /nfs/dbraw/zinc/24/08/98/523240898.db2.gz WMUKRYAWUQFFSM-STZFKDTASA-N -1 0 493.610 4.922 50 10 JJCARM Cc1ccc(NC(=O)COc2ccc(C=C3C(=O)[N-]C(=O)N(c4ccc(F)cc4)C3=O)cc2)cc1 ZINC000001153212 525068335 /nfs/dbraw/zinc/06/83/35/525068335.db2.gz DLTXGLNAGIDZFE-HYARGMPZSA-N -1 0 473.460 4.658 50 10 JJCARM Cc1c(C(=O)[O-])cccc1-c1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccccc3)C2=O)o1 ZINC000033337552 525665079 /nfs/dbraw/zinc/66/50/79/525665079.db2.gz QFYSDDUODQLJHE-NDENLUEZSA-N -1 0 462.483 4.628 50 10 JJCARM Cc1ccc(/C=C2\SC(=S)N(CCCCCC(=O)Nc3ccc(O)c(C(=O)[O-])c3)C2=O)cc1 ZINC000008763488 525961017 /nfs/dbraw/zinc/96/10/17/525961017.db2.gz NEEYTFHLJWOXRT-MOSHPQCFSA-N -1 0 484.599 4.799 50 10 JJCARM C[C@H]1CCCCN1C(=O)Cn1cc(C=C2C(=O)[N-]C(=O)N(Cc3ccccc3)C2=O)c2ccccc21 ZINC000033458379 526243904 /nfs/dbraw/zinc/24/39/04/526243904.db2.gz AXGRXXDVBKCUSH-CKMDTHJYSA-N -1 0 484.556 4.545 50 10 JJCARM O=C1[N-]C(=O)N(Cc2ccco2)C(=O)/C1=C\c1cn(CCOc2ccc(Cl)cc2)c2ccccc12 ZINC000002314210 527048651 /nfs/dbraw/zinc/04/86/51/527048651.db2.gz AVXRTGOAHPJHTN-HMAPJEAMSA-N -1 0 489.915 4.629 50 10 JJCARM COC(=O)c1ccc(N2[N-]C(=O)/C(=C\c3ccc(-c4ccc(Cl)c(Cl)c4)o3)C2=O)cc1 ZINC000000666851 553742903 /nfs/dbraw/zinc/74/29/03/553742903.db2.gz SGTLBBVLRMOLRU-LFIBNONCSA-N -1 0 457.269 4.501 50 10 JJCARM CC(=O)Nc1ccc(-n2c(C)cc(C=C3C(=O)[N-]C(=S)N(c4ccc(F)cc4)C3=O)c2C)cc1 ZINC000000980537 553890705 /nfs/dbraw/zinc/89/07/05/553890705.db2.gz TUSDUPSDUZRTMZ-LPYMAVHISA-N -1 0 476.533 4.863 50 10 JJCARM O=C1[N-]C(=O)N(c2ccc(Br)cc2)C(=O)/C1=C/c1ccc(-c2ccc(F)cc2)o1 ZINC000001180431 553928569 /nfs/dbraw/zinc/92/85/69/553928569.db2.gz YBMBSXKXWULRGO-GZTJUZNOSA-N -1 0 455.239 4.515 50 10 JJCARM COCCn1c(C)cc(C=C2C(=O)[N-]C(=S)N(c3ccc(Cl)c(Cl)c3)C2=O)c1C ZINC000002174864 554077141 /nfs/dbraw/zinc/07/71/41/554077141.db2.gz WXICQOMXGQOLDM-OQLLNIDSSA-N -1 0 452.363 4.730 50 10 JJCARM CC[C@H](C)c1ccc(OCCn2cccc2/C=C2/C(=O)[N-]C(=O)N(c3ccc(F)cc3)C2=O)cc1 ZINC000002229140 554104582 /nfs/dbraw/zinc/10/45/82/554104582.db2.gz SAQCWQNTNXTCTO-SNFPTOCBSA-N -1 0 475.520 4.886 50 10 JJCARM COc1ccc(N2C(=O)C(=Cc3ccc(-c4ccc([N+](=O)[O-])cc4C)o3)C(=O)[N-]C2=S)cc1 ZINC000002262386 554122672 /nfs/dbraw/zinc/12/26/72/554122672.db2.gz NOTNTTHVNJPNMO-UNOMPAQXSA-N -1 0 463.471 4.843 50 10 JJCARM COc1cc([N+](=O)[O-])ccc1-c1ccc(C=C2C(=O)[N-]C(=S)N(c3ccc(C)cc3)C2=O)o1 ZINC000002298065 554138438 /nfs/dbraw/zinc/13/84/38/554138438.db2.gz IZVRXSOJLUUANK-LDADJPATSA-N -1 0 463.471 4.843 50 10 JJCARM COc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(CCC(=O)[O-])C2=O)c(C)c1 ZINC000002354468 554163427 /nfs/dbraw/zinc/16/34/27/554163427.db2.gz CNMBEYAZXFHTTF-MOSHPQCFSA-N -1 0 479.583 4.532 50 10 JJCARM O=C([O-])CCCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2cccs2)SC1=S ZINC000002687946 554283967 /nfs/dbraw/zinc/28/39/67/554283967.db2.gz RJQCDBSTSVHQLN-ATVHPVEESA-N -1 0 455.586 4.667 50 10 JJCARM CCOc1ccc(N2C(=O)C(=Cc3ccc(-c4ccccc4[N+](=O)[O-])o3)C(=O)[N-]C2=S)cc1 ZINC000002877848 554400025 /nfs/dbraw/zinc/40/00/25/554400025.db2.gz LUUULYXDNDGZDJ-QGOAFFKASA-N -1 0 463.471 4.925 50 10 JJCARM COC(=O)c1cccc(-n2c(C)cc(/C=C3\C(=O)[N-]C(=O)N(c4ccc(C(C)(C)C)cc4)C3=O)c2C)c1 ZINC000006177825 554515342 /nfs/dbraw/zinc/51/53/42/554515342.db2.gz ABOXYVMURNUMAC-LFVJCYFKSA-N -1 0 499.567 4.845 50 10 JJCARM CCOc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(Cl)cc3)C2=O)ccc1OCc1ccccc1 ZINC000006600627 554555510 /nfs/dbraw/zinc/55/55/10/554555510.db2.gz IHMCMYFBPREEGS-KGENOOAVSA-N -1 0 476.916 4.984 50 10 JJCARM O=C(Cn1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(Cl)cc3)C2=O)c2ccccc21)Nc1ccccc1 ZINC000008741183 554643607 /nfs/dbraw/zinc/64/36/07/554643607.db2.gz CIRPEJGBTBTGHX-HYARGMPZSA-N -1 0 498.926 4.804 50 10 JJCARM O=C([O-])[C@@H](c1ccccc1)N1C(=O)/C(=C\c2ccc(-c3ccccc3[N+](=O)[O-])o2)SC1=S ZINC000008763372 554663424 /nfs/dbraw/zinc/66/34/24/554663424.db2.gz SGFZMSYVLVUOLX-TVNWYLLRSA-N -1 0 466.496 4.882 50 10 JJCARM CSCC[C@@H](C(=O)[O-])N1C(=O)/C(=C\c2ccc(-c3ccc([N+](=O)[O-])cc3Cl)o2)SC1=S ZINC000008818960 554703339 /nfs/dbraw/zinc/70/33/39/554703339.db2.gz CIJZWPZWCUZQDM-FSEGOYHTSA-N -1 0 498.991 4.916 50 10 JJCARM CSCC[C@H](C(=O)[O-])N1C(=O)/C(=C\c2ccc(-c3ccc([N+](=O)[O-])cc3Cl)o2)SC1=S ZINC000008818961 554703347 /nfs/dbraw/zinc/70/33/47/554703347.db2.gz CIJZWPZWCUZQDM-BRYYZUPOSA-N -1 0 498.991 4.916 50 10 JJCARM O=C1[N-]C(=O)N(c2ccccc2F)C(=O)C1=Cc1ccc2c(c1)CCCN2Cc1ccccc1 ZINC000009087447 554889551 /nfs/dbraw/zinc/88/95/51/554889551.db2.gz HFOPKWNWJDESPI-LTGZKZEYSA-N -1 0 455.489 4.649 50 10 JJCARM COc1ccc2c(c1)C=C[C@H]1N2[C@H](C(=O)C(C)(C)C)C(=C([O-])c2ccco2)[C@]12C(=O)Nc1ccccc12 ZINC000009191254 554963346 /nfs/dbraw/zinc/96/33/46/554963346.db2.gz PYCQOOQIHFELCV-UBRKHCEVSA-N -1 0 496.563 4.877 50 10 JJCARM CCOc1ccc(NC(=O)CN2C(=O)S/C(=C/c3ccc(-c4cccc(C(=O)[O-])c4)o3)C2=O)cc1 ZINC000009233153 555005726 /nfs/dbraw/zinc/00/57/26/555005726.db2.gz NKIMQNGNCFBHKN-FYJGNVAPSA-N -1 0 492.509 4.719 50 10 JJCARM Cc1cc(/C=C2/C(=O)[N-]C(=S)N(c3cccc(Cl)c3Cl)C2=O)c(C)n1-c1ccc(O)cc1 ZINC000009260429 555035008 /nfs/dbraw/zinc/03/50/08/555035008.db2.gz DROQTAUFZYBKRQ-BOPFTXTBSA-N -1 0 486.380 4.938 50 10 JJCARM Cc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cccn3CCOc3ccccc3Cl)C2=O)cc1Cl ZINC000009424547 555189175 /nfs/dbraw/zinc/18/91/75/555189175.db2.gz NOQWIHJBZWVJCP-QGOAFFKASA-N -1 0 484.339 4.849 50 10 JJCARM Cc1ccccc1N1C(=O)[N-]C(=O)C(=Cc2ccc3c(c2)CCN3Cc2ccccc2Cl)C1=O ZINC000009459367 555227124 /nfs/dbraw/zinc/22/71/24/555227124.db2.gz WZNXEQJNSXBHPN-RCCKNPSSSA-N -1 0 471.944 4.878 50 10 JJCARM COc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cn(Cc4ccccc4F)c4ccccc34)C2=O)cc1 ZINC000009477792 555258996 /nfs/dbraw/zinc/25/89/96/555258996.db2.gz USNPSZGFNZTMHU-HMAPJEAMSA-N -1 0 469.472 4.504 50 10 JJCARM COc1ccc(N2CCN([C@H](c3cccs3)c3sc4nc(-c5ccco5)nn4c3[O-])CC2)cc1 ZINC000009715846 555448508 /nfs/dbraw/zinc/44/85/08/555448508.db2.gz YWSVAGPBHZIMOI-HXUWFJFHSA-N -1 0 493.614 4.738 50 10 JJCARM Cc1ccc(OCCn2cc(/C=C3/C(=O)[N-]C(=O)N(c4ccccc4)C3=O)c3ccccc32)cc1 ZINC000009730820 555466736 /nfs/dbraw/zinc/46/67/36/555466736.db2.gz UAHAJYGCUCYWAZ-ULJHMMPZSA-N -1 0 465.509 4.695 50 10 JJCARM COc1cc(C=C2C(=O)[N-]C(=O)N(Cc3ccco3)C2=O)ccc1OCCOc1cc(C)ccc1C ZINC000013686963 555580533 /nfs/dbraw/zinc/58/05/33/555580533.db2.gz OSXMZZSKCVEHMN-STZFKDTASA-N -1 0 490.512 4.865 50 10 JJCARM Cc1cccc(OCCn2cccc2/C=C2/C(=O)[N-]C(=O)N(c3ccc(C)c(Cl)c3)C2=O)c1 ZINC000013688682 555582071 /nfs/dbraw/zinc/58/20/71/555582071.db2.gz PYMNDUIUCOVGTQ-STZFKDTASA-N -1 0 463.921 4.504 50 10 JJCARM Cc1cc([N+](=O)[O-])ccc1-c1ccc(C=C2C(=O)[N-]C(=O)N(c3ccc(Br)cc3)C2=O)o1 ZINC000013799075 555620504 /nfs/dbraw/zinc/62/05/04/555620504.db2.gz QLEVVZUGQKKVTD-WQRHYEAKSA-N -1 0 496.273 4.797 50 10 JJCARM CCOc1cccc(N2C(=O)C(=Cc3ccc(-c4ccc([N+](=O)[O-])cc4)o3)C(=O)[N-]C2=S)c1 ZINC000013810176 555625149 /nfs/dbraw/zinc/62/51/49/555625149.db2.gz PXBRUFKBALWIFS-UYRXBGFRSA-N -1 0 463.471 4.925 50 10 JJCARM COC(=O)c1ccc(-c2ccc(/C=C3\C(=O)N(c4cccc(C(=O)[O-])c4)N=C3C(F)(F)F)o2)cc1 ZINC000013810233 555625540 /nfs/dbraw/zinc/62/55/40/555625540.db2.gz SHRMOZAZWBMKDM-PDGQHHTCSA-N -1 0 484.386 4.780 50 10 JJCARM CCc1cc(C)cc(OCCOc2ccccc2/C=C2/C(=O)[N-]C(=O)N(c3ccc(C)cc3)C2=O)c1 ZINC000013893796 555641550 /nfs/dbraw/zinc/64/15/50/555641550.db2.gz UDEDCNXSRWJLAF-BWAHOGKJSA-N -1 0 484.552 4.990 50 10 JJCARM COc1cc(/C=C2\C(=O)[N-]N(c3ccccc3)C2=O)ccc1OCCOc1ccc(Cl)c(C)c1 ZINC000013896193 555643380 /nfs/dbraw/zinc/64/33/80/555643380.db2.gz JMYHZCZQDXQUND-RCCKNPSSSA-N -1 0 478.932 4.576 50 10 JJCARM Cc1ccc(OCCOc2ccc(/C=C3/C(=O)[N-]C(=O)N(c4ccc(Cl)cc4)C3=O)cc2)cc1 ZINC000013940819 555651759 /nfs/dbraw/zinc/65/17/59/555651759.db2.gz ZTLZKLCQIAEDON-KQWNVCNZSA-N -1 0 476.916 4.773 50 10 JJCARM CC(C)CSC1=NSC2=NC(=O)/C(=C\c3ccc(-c4ccc(C(=O)[O-])cc4)o3)C(=N)N12 ZINC000020114746 555652489 /nfs/dbraw/zinc/65/24/89/555652489.db2.gz OTTGBLVZXISTQX-OSIMKLFKSA-N -1 0 454.533 4.611 50 10 JJCARM COc1ccc(-c2ccc(/C=C3\SC(=S)N([C@H](C(=O)[O-])c4ccccc4)C3=O)o2)cc1 ZINC000010232787 555657524 /nfs/dbraw/zinc/65/75/24/555657524.db2.gz DBLDZGGKSJHESJ-DTBYZMGXSA-N -1 0 451.525 4.982 50 10 JJCARM COc1ccc(-c2ccc(/C=C3\SC(=S)N([C@H](C(=O)[O-])c4ccccc4)C3=O)o2)c([N+](=O)[O-])c1 ZINC000010232849 555657679 /nfs/dbraw/zinc/65/76/79/555657679.db2.gz MIHVRSCYJLGIPN-CBXNMNPBSA-N -1 0 496.522 4.891 50 10 JJCARM COc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cccn3-c3ccc([N+](=O)[O-])cc3Cl)C2=O)cc1 ZINC000020210173 555702824 /nfs/dbraw/zinc/70/28/24/555702824.db2.gz UCRMWGOVOOMQDW-BOPFTXTBSA-N -1 0 466.837 4.554 50 10 JJCARM CCOc1ccc(/C=C2\C(=O)[N-]C(=S)N(c3ccc(Br)cc3)C2=O)c2ccccc12 ZINC000022215980 555885279 /nfs/dbraw/zinc/88/52/79/555885279.db2.gz UJMGOSLYIWJDNA-CPNJWEJPSA-N -1 0 481.371 4.832 50 10 JJCARM O=C1CC(N2C(=O)C(=Cc3ccc(Cl)cc3)SC2=S)=C([O-])N1c1ccc(Cl)cc1 ZINC000015304989 555894710 /nfs/dbraw/zinc/89/47/10/555894710.db2.gz QDZYAHHBKWDCSG-HVVQPJKBSA-N -1 0 463.367 4.527 50 10 JJCARM COc1cc(/C=C2/C(=O)[N-]C(=O)N(c3ccccc3F)C2=O)ccc1OCc1ccccc1Cl ZINC000015837306 556020997 /nfs/dbraw/zinc/02/09/97/556020997.db2.gz UIRRHUSOXRLPBF-ATVHPVEESA-N -1 0 480.879 4.733 50 10 JJCARM COc1cc(C=C2C(=O)[N-]C(=O)N(c3cccc([N+](=O)[O-])c3)C2=O)ccc1OCc1ccccc1F ZINC000015837467 556021015 /nfs/dbraw/zinc/02/10/15/556021015.db2.gz FSQIMZMTYZNBIC-YBFXNURJSA-N -1 0 491.431 4.828 50 10 JJCARM COc1cc(/C=C2\C(=O)N(c3cccc(C)c3)N=C2C)ccc1OCC(=O)Nc1ccc(C(=O)[O-])cc1 ZINC000015930886 556070064 /nfs/dbraw/zinc/07/00/64/556070064.db2.gz CGXWVEYEXRMGON-UCQKPKSFSA-N -1 0 499.523 4.525 50 10 JJCARM CCOC(=O)c1ccc(-c2ccc(C=C3C(=O)[N-]C(=O)N(c4ccc(OC)cc4)C3=O)o2)cc1 ZINC000017045885 556211151 /nfs/dbraw/zinc/21/11/51/556211151.db2.gz FDQONYJMPDWQPV-XSFVSMFZSA-N -1 0 460.442 4.639 50 10 JJCARM COc1ccc(OCCCn2cc(C=C3C(=O)[N-]C(=O)N(Cc4ccco4)C3=O)c3ccccc32)cc1 ZINC000017195415 556238121 /nfs/dbraw/zinc/23/81/21/556238121.db2.gz ZLCCXSBHGJUZQE-JLPGSUDCSA-N -1 0 499.523 4.578 50 10 JJCARM CCC(=O)NCCc1c(C=C2C(=O)[N-]C(=S)N(c3ccc(Cl)cc3)C2=O)[nH]c2ccccc21 ZINC000017196942 556238353 /nfs/dbraw/zinc/23/83/53/556238353.db2.gz IECPWMDLJMMQCC-AQTBWJFISA-N -1 0 480.977 4.562 50 10 JJCARM CCOC(=O)c1sc(N=Cc2c(C)[n-]n(-c3ccc(C)cc3C)c2=O)c(C(=O)OCC)c1C ZINC000018128081 556291966 /nfs/dbraw/zinc/29/19/66/556291966.db2.gz FTPUCZHWXUXUIO-ATVHPVEESA-N -1 0 469.563 4.745 50 10 JJCARM Cc1ccccc1C1=NN2C(=NC(=O)/C(=C\c3ccc(-c4ccc(C(=O)[O-])cc4)o3)C2=N)S1 ZINC000027549237 556295857 /nfs/dbraw/zinc/29/58/57/556295857.db2.gz WSYCYEOTIYTKPW-QDLOHUEYSA-N -1 0 456.483 4.621 50 10 JJCARM COC(=O)c1cc(-c2ccc(/C=C3/C(=O)[N-]N(c4ccc(C)c(Cl)c4)C3=O)o2)ccc1Cl ZINC000032099414 556415996 /nfs/dbraw/zinc/41/59/96/556415996.db2.gz YSKDISQJNFZHST-BOPFTXTBSA-N -1 0 471.296 4.810 50 10 JJCARM N=C1/C(=C/c2ccc(-c3cccc(C(=O)[O-])c3)o2)C(=O)N=C2SC(Cc3ccccc3)=NN21 ZINC000032640976 556464825 /nfs/dbraw/zinc/46/48/25/556464825.db2.gz YYPRUODBEQTTTK-LCQIMXFNSA-N -1 0 456.483 4.507 50 10 JJCARM CCc1ccc(N2[N-]C(=O)/C(=C/c3ccc(OCc4ccc(Cl)cc4)c(OC)c3)C2=O)cc1 ZINC000008438773 569589669 /nfs/dbraw/zinc/58/96/69/569589669.db2.gz UNUQIJFRNGQDOU-HMAPJEAMSA-N -1 0 462.933 4.951 50 10 JJCARM COc1cc(/C=C2\C(=O)[N-]N(c3ccccc3)C2=O)cc(Cl)c1OCCCOc1cccc(C)c1 ZINC000008453147 569591308 /nfs/dbraw/zinc/59/13/08/569591308.db2.gz CSWFBAZXEOKBRZ-PXLXIMEGSA-N -1 0 492.959 4.966 50 10 JJCARM CCN(CC)c1ccc([C@@H]2CC(c3ccc(Br)cc3)=NN2C(=O)CCC(=O)[O-])cc1 ZINC000056897443 569592382 /nfs/dbraw/zinc/59/23/82/569592382.db2.gz CNKTUFPFFARXQI-NRFANRHFSA-N -1 0 472.383 4.838 50 10 JJCARM O=C([O-])c1ccccc1NC(=O)CCCCCN1C(=O)/C(=C\c2ccccc2)SC1=S ZINC000008700762 569593692 /nfs/dbraw/zinc/59/36/92/569593692.db2.gz OEADTOPDPMWFTP-XDJHFCHBSA-N -1 0 454.573 4.785 50 10 JJCARM COc1ccc(N2CCN(c3ccc(NC(=O)c4cccc(Cl)c4)c(C(=O)[O-])c3)CC2)cc1 ZINC000064590282 569621365 /nfs/dbraw/zinc/62/13/65/569621365.db2.gz GFBRRHSOXYINNT-UHFFFAOYSA-N -1 0 465.937 4.626 50 10 JJCARM COC(=O)c1cccc(-n2c(C)cc(C=C3C(=O)[N-]C(=S)N(c4cccc(F)c4)C3=O)c2C)c1C ZINC000033761663 569633935 /nfs/dbraw/zinc/63/39/35/569633935.db2.gz OMCNSPLDROAWKJ-MTJSOVHGSA-N -1 0 491.544 5.000 50 10 JJCARM COc1cc(/C=C2/C(=O)[N-]N(c3ccccc3)C2=O)cc(Cl)c1OCCCOc1cccc(C)c1 ZINC000035190564 569678015 /nfs/dbraw/zinc/67/80/15/569678015.db2.gz CSWFBAZXEOKBRZ-JCMHNJIXSA-N -1 0 492.959 4.966 50 10 JJCARM CCCOc1ccc(CN2C(=O)[N-]C(=O)C(=Cc3ccc(OCC)c(OCC)c3)C2=O)cc1OC ZINC000035227734 569678601 /nfs/dbraw/zinc/67/86/01/569678601.db2.gz ARXNAFUTTSHLTI-UYRXBGFRSA-N -1 0 482.533 4.784 50 10 JJCARM CCc1c(-c2ccc(F)cc2)nn2c1N[C@H](c1ccccc1O)[C@H](c1ccccc1)[C@]2(O)C(=O)[O-] ZINC000072333455 569703260 /nfs/dbraw/zinc/70/32/60/569703260.db2.gz UKSDVVVBOFVOSY-LLGBQNBKSA-N -1 0 473.504 4.638 50 10 JJCARM COc1c(Br)cc(Br)cc1C=C1C(=O)[N-]C(=O)N(c2ccccc2F)C1=O ZINC000083318970 569708681 /nfs/dbraw/zinc/70/86/81/569708681.db2.gz OVKNOZDHBOYAPQ-XFFZJAGNSA-N -1 0 498.102 4.866 50 10 JJCARM O=C1C[C@@H](c2ccc(F)c(F)c2F)c2c(c(O)c(=O)c3c([O-])cc(-c4ccccc4)oc2-3)O1 ZINC000096117523 569735754 /nfs/dbraw/zinc/73/57/54/569735754.db2.gz GLDACDMBZVXPOM-LBPRGKRZSA-N -1 0 454.356 4.730 50 10 JJCARM O=C([O-])CCCN1C(=O)/C(=C/c2ccc(-c3ccccc3Br)o2)SC1=S ZINC000098086562 569750380 /nfs/dbraw/zinc/75/03/80/569750380.db2.gz FJAFGPIAMXVXEE-GDNBJRDFSA-N -1 0 452.351 4.775 50 10 JJCARM O=C1C[C@@H](c2ccc(-c3ccccc3)o2)c2c(cc([O-])c3c(=O)c(O)c(-c4ccc(O)c(O)c4)oc32)O1 ZINC000096221632 569739010 /nfs/dbraw/zinc/73/90/10/569739010.db2.gz XWAJUVPTJCIRJL-HNNXBMFYSA-N -1 0 498.443 4.983 50 10 biogenic JJCARM Cc1[n-]n(-c2nc(-c3cccc([N+](=O)[O-])c3)cs2)c(=O)c1N=Nc1ccccc1[N+](=O)[O-] ZINC000100525413 569763730 /nfs/dbraw/zinc/76/37/30/569763730.db2.gz DDJMNYPZUQSUAK-BFQBXFRASA-N -1 0 451.424 4.502 50 10 JJCARM COc1cc(S(=O)(=O)Nc2ccccc2)ccc1N=Cc1c(C)[n-]n(-c2cccc(Cl)c2)c1=O ZINC000101125064 569783752 /nfs/dbraw/zinc/78/37/52/569783752.db2.gz KPKLQNKOQWILSR-RCCKNPSSSA-N -1 0 496.976 4.868 50 10 JJCARM CCCCOC(=O)c1c(C)c(C(=O)OC)sc1N=Cc1c(C)[n-]n(-c2ccccc2)c1=O ZINC000044827040 569839380 /nfs/dbraw/zinc/83/93/80/569839380.db2.gz WURWTJUDTFYEAI-LGMDPLHJSA-N -1 0 455.536 4.519 50 10 JJCARM O=C1[C@@H]2ON(c3ccccc3)[C@H](c3cc(Br)ccc3O)[C@@H]2C(=O)N1c1ccc(Cl)cc1 ZINC000136638724 569864737 /nfs/dbraw/zinc/86/47/37/569864737.db2.gz KBNJRCDQXSCABO-PWRODBHTSA-N -1 0 499.748 4.859 50 10 JJCARM CCc1ccc(/C=C2\SC(=S)N(CCCC(=O)Nc3cccc(C(=O)[O-])c3)C2=O)cc1 ZINC000001168313 194058505 /nfs/dbraw/zinc/05/85/05/194058505.db2.gz JNWWAMLNHTUZAY-UYRXBGFRSA-N -1 0 454.573 4.567 50 10 JJCARM COc1ccc(OC)c(N2C(=O)[N-]C(=O)C(=Cc3ccc(OCc4ccccc4)c(OC)c3)C2=O)c1 ZINC000001302988 194082768 /nfs/dbraw/zinc/08/27/68/194082768.db2.gz KMGCIMCDYCWRNU-DEDYPNTBSA-N -1 0 488.496 4.798 50 10 JJCARM CCCOc1ccc(C=C2C(=O)[N-]C(=O)N(c3cc(OC)c(Cl)cc3OC)C2=O)cc1OC ZINC000002958613 194180805 /nfs/dbraw/zinc/18/08/05/194180805.db2.gz SRJGQGZGINZHDF-NTEUORMPSA-N -1 0 474.897 4.661 50 10 JJCARM O=C([O-])c1ccccc1NC(=O)CCCCCN1C(=O)/C(=C/c2ccccc2)SC1=S ZINC000003864860 194365180 /nfs/dbraw/zinc/36/51/80/194365180.db2.gz OEADTOPDPMWFTP-CYVLTUHYSA-N -1 0 454.573 4.785 50 10 JJCARM O=C([O-])c1ccccc1Nc1cc(N2CCC3(CC2)OCCO3)c2noc3c2c1C(=O)c1ccccc1-3 ZINC000009780548 194958873 /nfs/dbraw/zinc/95/88/73/194958873.db2.gz PPVOWNXDZIYRFP-UHFFFAOYSA-N -1 0 497.507 4.824 50 10 JJCARM Cc1cc(/C=C2/C(=O)[N-]C(=S)N(c3cccc(Br)c3)C2=O)c(C)n1-c1ccccc1 ZINC000009934453 195027015 /nfs/dbraw/zinc/02/70/15/195027015.db2.gz PAGLNMVFJDQKIF-NDENLUEZSA-N -1 0 480.387 4.688 50 10 JJCARM CC(C)OC(=O)C(=C([O-])C(F)(F)F)c1cc(NS(=O)(=O)c2ccc3ccccc3c2)ccc1O ZINC000006142940 519750776 /nfs/dbraw/zinc/75/07/76/519750776.db2.gz LKHDLKHHHHINOD-FQEVSTJZSA-N -1 0 495.475 4.513 50 10 JJCARM CC(C)COc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(CC(=O)[O-])C2=O)cc1 ZINC000013618668 519761927 /nfs/dbraw/zinc/76/19/27/519761927.db2.gz SALDPLRWBABLIU-MTJSOVHGSA-N -1 0 493.610 4.860 50 10 JJCARM CCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(CC(=O)[O-])C2=O)cc1C ZINC000027018690 520318587 /nfs/dbraw/zinc/31/85/87/520318587.db2.gz ZGLPGDMKVYSDEK-BKUYFWCQSA-N -1 0 493.610 4.922 50 10 JJCARM CCOc1ccc(NC(C)=O)cc1S(=O)(=O)[N-]c1nc(-c2ccc(Cl)cc2)cs1 ZINC000028248793 521123679 /nfs/dbraw/zinc/12/36/79/521123679.db2.gz AXSUJIXERDOMLH-UHFFFAOYSA-N -1 0 451.957 4.621 50 10 JJCARM CCOc1cccc(N2C(=O)C(=Cc3ccc(N(CC)CC)cc3OC)C(=O)[N-]C2=S)c1 ZINC000002919943 521382881 /nfs/dbraw/zinc/38/28/81/521382881.db2.gz QCLGRMNMIQAMHR-DEDYPNTBSA-N -1 0 453.564 4.612 50 10 JJCARM CC[C@H](C)Oc1c(Cl)cc(/C=C2\C(=O)[N-]C(=O)N(c3cc(C)cc(C)c3)C2=O)cc1OC ZINC000001155381 521757892 /nfs/dbraw/zinc/75/78/92/521757892.db2.gz AGILDBFVGWJULL-ZNBBLSJYSA-N -1 0 456.926 4.809 50 10 JJCARM COc1cc(/C=C2/C(=O)[N-]N(c3ccccc3)C2=O)ccc1OCc1c(F)cccc1Cl ZINC000016196276 521949406 /nfs/dbraw/zinc/94/94/06/521949406.db2.gz YLBAZGOJWGWPCD-ATVHPVEESA-N -1 0 452.869 4.528 50 10 JJCARM COc1ccc(-c2ccc(/C=C3/SC(=S)N([C@H](C(=O)[O-])c4ccccc4)C3=O)o2)cc1 ZINC000016694891 523127777 /nfs/dbraw/zinc/12/77/77/523127777.db2.gz DBLDZGGKSJHESJ-ACSPXDACSA-N -1 0 451.525 4.982 50 10 JJCARM CCc1cc2c(=O)c(-c3nc(C)cs3)coc2c([C@H](c2ccccc2)N2CCN(C)CC2)c1[O-] ZINC000020412165 523844086 /nfs/dbraw/zinc/84/40/86/523844086.db2.gz BXMSMIBGVCCJMZ-QHCPKHFHSA-N -1 0 475.614 4.830 50 10 JJCARM Cc1ccc(C)c(N2CCN(Cc3cc(Br)cc(Br)c3[O-])CC2)c1 ZINC000016663021 524125440 /nfs/dbraw/zinc/12/54/40/524125440.db2.gz SPHLTZAXCDXXOQ-UHFFFAOYSA-N -1 0 454.206 4.856 50 10 JJCARM Cc1ccc(C2=NN3C(=NC(=O)/C(=C\c4ccc(-c5cccc(C(=O)[O-])c5)o4)C3=N)S2)cc1 ZINC000033145068 524235581 /nfs/dbraw/zinc/23/55/81/524235581.db2.gz KDNFSZXZMDZALP-QDLOHUEYSA-N -1 0 456.483 4.621 50 10 JJCARM Cc1cccc(OCC2=NN3C(=NC(=O)/C(=C/c4ccc(-c5cccc(C(=O)[O-])c5)o4)C3=N)S2)c1 ZINC000012467053 524724437 /nfs/dbraw/zinc/72/44/37/524724437.db2.gz SMEKUMGKFFWMBD-VYIPLNHISA-N -1 0 486.509 4.651 50 10 JJCARM COc1ccc([N+](=O)[O-])cc1-n1c(C)cc(C=C2C(=O)[N-]C(=S)N(c3cccc(F)c3)C2=O)c1C ZINC000001164073 525453068 /nfs/dbraw/zinc/45/30/68/525453068.db2.gz RWWKLMYFWHBCRS-VXLYETTFSA-N -1 0 494.504 4.822 50 10 JJCARM COc1cccc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(C45CC6CC(CC(C6)C4)C5)cc3)C2=O)c1OC ZINC000012465189 525766390 /nfs/dbraw/zinc/76/63/90/525766390.db2.gz JBHKRYYFKFHCSO-YDZHTSKRSA-N -1 0 486.568 4.838 50 10 JJCARM Cc1ccc([N+](=O)[O-])cc1-c1ccc(/C=C2/C(=O)[N-]C(=S)N(c3ccc(Cl)cc3)C2=O)o1 ZINC000001208499 526068105 /nfs/dbraw/zinc/06/81/05/526068105.db2.gz NFXXSEUATYBIKE-WQRHYEAKSA-N -1 0 467.890 4.648 50 10 JJCARM Cc1cccc(COc2ccc(Br)cc2/C=C2\C(=O)[N-]N(c3ccccc3)C2=O)c1 ZINC000000640859 553723761 /nfs/dbraw/zinc/72/37/61/553723761.db2.gz DOPOYCIMFBVKKB-KGENOOAVSA-N -1 0 463.331 4.798 50 10 JJCARM COc1cc(/C=C2/C(=O)[N-]N(c3ccccc3)C2=O)ccc1OCc1ccc(F)cc1Cl ZINC000000680590 553753605 /nfs/dbraw/zinc/75/36/05/553753605.db2.gz DUQQZYILUDKWAP-ODLFYWEKSA-N -1 0 452.869 4.528 50 10 JJCARM COC(=O)c1ccccc1-n1c(C)cc(C=C2C(=O)[N-]C(=S)N(c3ccc(F)cc3)C2=O)c1C ZINC000000980547 553890784 /nfs/dbraw/zinc/89/07/84/553890784.db2.gz WTQFUFXXTOJPGO-DEDYPNTBSA-N -1 0 477.517 4.691 50 10 JJCARM CC[C@@H](C(=O)[O-])N1C(=O)/C(=C/c2ccc(OCc3ccccc3Cl)c(OC)c2)SC1=S ZINC000002700939 554294041 /nfs/dbraw/zinc/29/40/41/554294041.db2.gz WCTKFJMLDONRNI-YLRSXTQRSA-N -1 0 477.991 4.992 50 10 JJCARM CC(=O)Nc1ccc(S(=O)(=O)[N-]c2sc3c(c2C(N)=O)CCCCCCCCCC3)cc1 ZINC000002763407 554332601 /nfs/dbraw/zinc/33/26/01/554332601.db2.gz PSIARHOOGFGUJC-UHFFFAOYSA-N -1 0 477.652 4.826 50 10 JJCARM COc1ccc(/C=C2/SC(=S)N(CC(=O)[O-])C2=O)cc1OCc1ccc(Cl)cc1Cl ZINC000002904582 554410301 /nfs/dbraw/zinc/41/03/01/554410301.db2.gz OIZHSYVUNVXNKD-REZTVBANSA-N -1 0 484.382 4.867 50 10 JJCARM CC(C)OC(=O)C(=C([O-])C(F)(F)F)c1cc(NS(=O)(=O)c2cccc3ccccc32)ccc1O ZINC000006023906 554500483 /nfs/dbraw/zinc/50/04/83/554500483.db2.gz NBCJHBXLFILMNJ-HXUWFJFHSA-N -1 0 495.475 4.513 50 10 JJCARM O=C1[N-]C(=O)N(c2ccccc2F)C(=O)/C1=C\c1ccc(OCc2ccc([N+](=O)[O-])cc2)c(Cl)c1 ZINC000007003455 554563026 /nfs/dbraw/zinc/56/30/26/554563026.db2.gz AXDDBEBHFGWJOP-BOPFTXTBSA-N -1 0 495.850 4.633 50 10 JJCARM CC(=O)Nc1ccc(-n2c(C)cc(C=C3C(=O)[N-]C(=O)N(c4ccc(Cl)cc4)C3=O)c2C)cc1 ZINC000008739226 554640934 /nfs/dbraw/zinc/64/09/34/554640934.db2.gz FCIXBYWBMMVFLA-LPYMAVHISA-N -1 0 476.920 4.577 50 10 JJCARM CCOc1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccc(-c4cc([N+](=O)[O-])ccc4OC)o3)C2=O)cc1 ZINC000008743264 554646051 /nfs/dbraw/zinc/64/60/51/554646051.db2.gz ZSRZKVNZKVSEJG-UYRXBGFRSA-N -1 0 477.429 4.769 50 10 JJCARM O=C([O-])[C@@H](c1ccccc1)N1C(=O)/C(=C\c2ccc(-c3cccc([N+](=O)[O-])c3)o2)SC1=S ZINC000008763374 554663415 /nfs/dbraw/zinc/66/34/15/554663415.db2.gz IVNZKITXBSOBQB-TVNWYLLRSA-N -1 0 466.496 4.882 50 10 JJCARM Cc1ccccc1OCCOc1ccc(/C=C2\SC(=S)N(CCCC(=O)[O-])C2=O)cc1 ZINC000008871721 554767608 /nfs/dbraw/zinc/76/76/08/554767608.db2.gz RXKZVLWMCCRWPS-HKWRFOASSA-N -1 0 457.573 4.519 50 10 JJCARM Cc1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccc(-c4ccc(Cl)c([N+](=O)[O-])c4)o3)C2=O)cc1 ZINC000008914410 554807425 /nfs/dbraw/zinc/80/74/25/554807425.db2.gz ZOSLZJLBOQUSSH-LFIBNONCSA-N -1 0 451.822 4.687 50 10 JJCARM Cc1ccccc1OCCn1cc(/C=C2/C(=O)[N-]C(=O)N(c3ccccc3)C2=O)c2ccccc21 ZINC000008916655 554810953 /nfs/dbraw/zinc/81/09/53/554810953.db2.gz IEUVGZHICIDPOM-QJOMJCCJSA-N -1 0 465.509 4.695 50 10 biogenic JJCARM O=C1[N-]C(=O)N(Cc2ccco2)C(=O)C1=Cc1cn(CCOc2ccc(F)cc2)c2ccccc12 ZINC000009015761 554866009 /nfs/dbraw/zinc/86/60/09/554866009.db2.gz RCERAGLLOKCSRV-HYARGMPZSA-N -1 0 473.460 4.955 50 10 JJCARM O=C1[N-]C(=O)N(Cc2ccco2)C(=O)C1=Cc1cn(CCCOc2ccccc2)c2ccccc12 ZINC000009016082 554866274 /nfs/dbraw/zinc/86/62/74/554866274.db2.gz JODIXHFLOIJLQL-XQNSMLJCSA-N -1 0 469.497 4.570 50 10 JJCARM O=C1[N-]C(=O)N(c2ccc(F)cc2)C(=O)/C1=C\c1cccn1Cc1ccc(Cl)cc1Cl ZINC000009138015 554933089 /nfs/dbraw/zinc/93/30/89/554933089.db2.gz GQDZRJWHQGRWAD-WOJGMQOQSA-N -1 0 458.276 4.649 50 10 JJCARM Cc1ccccc1NC(=O)CN1C(=O)S/C(=C/c2ccc(-c3cc(C(=O)[O-])ccc3C)o2)C1=O ZINC000009232977 555005517 /nfs/dbraw/zinc/00/55/17/555005517.db2.gz WCTLJHPFQNQYFZ-CIAFOILYSA-N -1 0 476.510 4.937 50 10 JJCARM Cc1cc(C)cc(N2C(=O)/C(=C\c3ccc(-c4ccc([N+](=O)[O-])cc4C)o3)C(=O)[N-]C2=S)c1 ZINC000009260372 555034690 /nfs/dbraw/zinc/03/46/90/555034690.db2.gz NJSLJXGZFITMIR-NDENLUEZSA-N -1 0 461.499 4.611 50 10 JJCARM COc1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccc(OCc4ccc(Cl)cc4)c(OC)c3)C2=O)cc1 ZINC000009310351 555086031 /nfs/dbraw/zinc/08/60/31/555086031.db2.gz YHOHRPOKXMLUMT-FYJGNVAPSA-N -1 0 492.915 4.603 50 10 JJCARM CCOc1ccc(N2C(=O)/C(=C\c3cn(Cc4ccccc4)c4ccccc34)C(=O)[N-]C2=S)cc1 ZINC000009335002 555102246 /nfs/dbraw/zinc/10/22/46/555102246.db2.gz HFFQZBWGXWJUEC-JLPGSUDCSA-N -1 0 481.577 4.920 50 10 JJCARM CC(=C\c1ccccc1)/C=C1/SC(=S)N(CCC(=O)Nc2ccccc2C(=O)[O-])C1=O ZINC000009438782 555208631 /nfs/dbraw/zinc/20/86/31/555208631.db2.gz HIAOTRJVQZHDIR-OIXOFKMYSA-N -1 0 452.557 4.561 50 10 JJCARM CCCCN1CCc2cc(/C=C3\C(=O)[N-]C(=S)N(c4cccc5ccccc54)C3=O)ccc21 ZINC000013512604 555483805 /nfs/dbraw/zinc/48/38/05/555483805.db2.gz ZPUJAHVCXLQFPJ-OQKWZONESA-N -1 0 455.583 4.834 50 10 JJCARM CCc1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccc(-c4ccc(Br)cc4)o3)C2=O)cc1 ZINC000013549376 555490814 /nfs/dbraw/zinc/49/08/14/555490814.db2.gz WDTFHDGDQVMFLB-CPNJWEJPSA-N -1 0 465.303 4.938 50 10 JJCARM O=C([O-])c1ccc(-c2ccc(/C=C3\SC(=S)N(c4ccc([N+](=O)[O-])cc4)C3=O)o2)cc1 ZINC000013602666 555530390 /nfs/dbraw/zinc/53/03/90/555530390.db2.gz GACQCEMDDWKFKH-WQRHYEAKSA-N -1 0 452.469 4.959 50 10 JJCARM CCCc1cc2c(=O)c(-c3nc4ccccc4s3)c(C)oc2c(CN2CCN(C)CC2)c1[O-] ZINC000020109717 555645597 /nfs/dbraw/zinc/64/55/97/555645597.db2.gz GGLOQCXLCDBRAO-UHFFFAOYSA-N -1 0 463.603 4.784 50 10 biogenic JJCARM O=C1[N-]C(=O)N(c2ccc(Cl)cc2)C(=O)/C1=C\c1ccc(OCc2ccccc2F)cc1 ZINC000013939976 555649923 /nfs/dbraw/zinc/64/99/23/555649923.db2.gz KCKXBDHDHIJFLU-MOSHPQCFSA-N -1 0 450.853 4.725 50 10 JJCARM COc1cc(/C=C2\C(=O)[N-]N(c3ccccc3)C2=O)cc(Cl)c1OCCOc1ccc(C)cc1C ZINC000013942018 555653061 /nfs/dbraw/zinc/65/30/61/555653061.db2.gz NJAHVDJASGMBIT-KGENOOAVSA-N -1 0 492.959 4.885 50 10 JJCARM COc1ccc(Sc2ccc(C=C3C(=O)[N-]C(=O)N(c4ccc(OC)cc4)C3=O)o2)cc1 ZINC000020324496 555772290 /nfs/dbraw/zinc/77/22/90/555772290.db2.gz PLPDSCBFFLLHOO-UYRXBGFRSA-N -1 0 450.472 4.955 50 10 JJCARM O=C1[N-]C(=O)N(c2cccc([N+](=O)[O-])c2)C(=O)/C1=C/c1cc(Cl)ccc1OCc1ccccc1F ZINC000022239179 555894857 /nfs/dbraw/zinc/89/48/57/555894857.db2.gz PDYAQUCUMOBZSW-YBFXNURJSA-N -1 0 495.850 4.633 50 10 JJCARM CCOc1cc(/C=C2\C(=O)N(c3ccc(C(=O)[O-])cc3)N=C2C)ccc1OC(=O)c1cccs1 ZINC000022289163 555917900 /nfs/dbraw/zinc/91/79/00/555917900.db2.gz ODQKSXDFRYPYQM-UYRXBGFRSA-N -1 0 476.510 4.870 50 10 JJCARM CC[C@H](C)Oc1ccc(/C=C2/C(=O)[N-]C(=S)N(c3ccc(F)cc3)C2=O)cc1Br ZINC000012342309 555954919 /nfs/dbraw/zinc/95/49/19/555954919.db2.gz FGGGUNMYRWFCLJ-KPENOIPVSA-N -1 0 477.355 4.597 50 10 JJCARM Cc1cc(/C=C2/C(=O)[N-]C(=S)N(c3cccc(Br)c3)C2=O)c(C)n1-c1ccc(F)cc1 ZINC000012363118 555958707 /nfs/dbraw/zinc/95/87/07/555958707.db2.gz MRSJVVQMTPZIFP-JAIQZWGSSA-N -1 0 498.377 4.827 50 10 JJCARM COc1ccc(/C=C2\C(=O)N(c3ccc(C(=O)[O-])cc3)N=C2C(F)(F)F)cc1Br ZINC000012371073 555961578 /nfs/dbraw/zinc/96/15/78/555961578.db2.gz HOHNEHSZFDCPAH-JYRVWZFOSA-N -1 0 469.213 4.504 50 10 JJCARM CCc1nc2sc([C@H](c3ccc(Cl)cc3)N3CCN(c4ccc(OC)cc4)CC3)c([O-])n2n1 ZINC000022854953 555962128 /nfs/dbraw/zinc/96/21/28/555962128.db2.gz XEBQUJCYZGEZLW-NRFANRHFSA-N -1 0 484.025 4.632 50 10 JJCARM CCOc1cc(/C=C2/C(=O)[N-]C(=O)N(c3ccccc3F)C2=O)ccc1OCc1cccc(F)c1 ZINC000015837824 556021330 /nfs/dbraw/zinc/02/13/30/556021330.db2.gz PJGGFVXBQTURKZ-UYRXBGFRSA-N -1 0 478.451 4.609 50 10 JJCARM Cc1oc2c(ccc([O-])c2CN(Cc2ccccc2)[C@H]2CCS(=O)(=O)C2)c(=O)c1-c1ccccc1 ZINC000024231917 556127589 /nfs/dbraw/zinc/12/75/89/556127589.db2.gz LOOMGCMCHGCYMN-QFIPXVFZSA-N -1 0 489.593 4.663 50 10 JJCARM C[C@H]1CCc2c(sc3c2C(=O)N[C@@H](c2cc(Br)c([O-])c(Br)c2O)N3)C1 ZINC000017086071 556216141 /nfs/dbraw/zinc/21/61/41/556216141.db2.gz LTHSJUQMUMNPNL-WDDATRMLSA-N -1 0 488.201 4.663 50 10 JJCARM Cc1cc(/C=C2\C(=O)[N-]C(=S)N(c3ccc(Br)cc3)C2=O)c(C)n1C1CCCC1 ZINC000017299693 556253371 /nfs/dbraw/zinc/25/33/71/556253371.db2.gz RRNOJVJBIUXOKE-XDHOZWIPSA-N -1 0 472.408 4.814 50 10 JJCARM COc1ccccc1-c1c(=O)c2ccc([O-])c(CN3C[C@@H](C)O[C@H](C)C3)c2oc1C(F)(F)F ZINC000019790403 556370318 /nfs/dbraw/zinc/37/03/18/556370318.db2.gz ODCIVOAMSKNJQV-ZIAGYGMSSA-N -1 0 463.452 4.802 50 10 biogenic,in-vitro JJCARM CN1CCN(Cc2c([O-])ccc3c(=O)c(-c4ccccc4Cl)c(C(F)(F)F)oc32)CC1 ZINC000019791516 556370775 /nfs/dbraw/zinc/37/07/75/556370775.db2.gz OKLQAJIBQJVQMB-UHFFFAOYSA-N -1 0 452.860 4.585 50 10 biogenic JJCARM O=C([O-])[C@@H](Cc1ccccc1)N1C(=O)/C(=C/c2ccc(-c3ccccc3F)o2)SC1=S ZINC000054360598 569590005 /nfs/dbraw/zinc/59/00/05/569590005.db2.gz CWZJJRBDCJRELL-RXWSAZGZSA-N -1 0 453.516 4.983 50 10 JJCARM O=c1cc(-c2ccccc2)oc2c1c([O-])c(O)c1c2[C@@H](c2cccc3cccnc32)CC(=O)O1 ZINC000096114985 569734139 /nfs/dbraw/zinc/73/41/39/569734139.db2.gz PXUGWAPUWKNQHT-QGZVFWFLSA-N -1 0 451.434 4.860 50 10 biogenic JJCARM O=c1cc(-c2ccccc2)oc2c1c([O-])c(O)c1c2[C@H](C2=Cc3ccccc3OC2)CC(=O)O1 ZINC000096115907 569734914 /nfs/dbraw/zinc/73/49/14/569734914.db2.gz MAUAIVCXWVZTEQ-KRWDZBQOSA-N -1 0 454.434 4.740 50 10 biogenic JJCARM O=C1C[C@H](c2cccc(OC(F)F)c2)c2c(c(O)c([O-])c3c(=O)cc(-c4ccccc4)oc32)O1 ZINC000096117528 569735835 /nfs/dbraw/zinc/73/58/35/569735835.db2.gz NSNZLNMTBKUXCX-OAHLLOKOSA-N -1 0 466.392 4.914 50 10 JJCARM COC(=O)C[C@H](c1ccc(SC)cc1)c1c(=O)c(O)c([O-])c2c(O)cc(-c3ccccc3)oc1-2 ZINC000096221756 569738963 /nfs/dbraw/zinc/73/89/63/569738963.db2.gz NKHGRSSWPYOSKU-QGZVFWFLSA-N -1 0 478.522 4.994 50 10 biogenic JJCARM COc1ccc(/C=C2\C(=O)[N-]N(c3ccccc3)C2=O)cc1OCc1c(F)cccc1Cl ZINC000096592149 569741906 /nfs/dbraw/zinc/74/19/06/569741906.db2.gz IZOPNEOETHVHFF-SFQUDFHCSA-N -1 0 452.869 4.528 50 10 JJCARM CCOc1cc(/C=C2/C(=O)[N-]N(c3ccccc3)C2=O)ccc1OCCOc1ccc(Cl)c(C)c1 ZINC000096592690 569742132 /nfs/dbraw/zinc/74/21/32/569742132.db2.gz BZJLTKLMZMLKTQ-JWGURIENSA-N -1 0 492.959 4.966 50 10 JJCARM CCN(CC)c1ccc(/C=C2\C(=O)[N-]C(=S)N(c3ccc(Cl)cc3Cl)C2=O)c(OC)c1 ZINC000098086266 569750417 /nfs/dbraw/zinc/75/04/17/569750417.db2.gz KYIZLTONLNUXJY-MHWRWJLKSA-N -1 0 478.401 4.680 50 10 JJCARM COc1ccc(N=C(C)c2c(=O)n(-c3nc4ccccc4s3)[n-]c2C(F)(F)F)cc1OC ZINC000100309725 569757177 /nfs/dbraw/zinc/75/71/77/569757177.db2.gz GVYMLRSTYIYYSB-GZTJUZNOSA-N -1 0 462.453 4.965 50 10 JJCARM CC1=NN(c2ccc(C)cc2C)C(=O)C1=CNc1ccc(S(=O)(=O)Nc2ccccc2)cc1 ZINC000100507668 569763154 /nfs/dbraw/zinc/76/31/54/569763154.db2.gz CNQNSJZWRAKGCN-XQNSMLJCSA-N -1 0 460.559 4.823 50 10 JJCARM COc1ccc(-c2csc(-n3[n-]c(C)c(N=Nc4ccc(N(C)C(C)=O)cc4)c3=O)n2)cc1 ZINC000100525003 569763609 /nfs/dbraw/zinc/76/36/09/569763609.db2.gz KDRICULOUGRSKD-JMSHBIQUSA-N -1 0 462.535 4.676 50 10 JJCARM CCOc1cc(C=C2C(=O)[N-]C(=O)N(c3ccccc3Cl)C2=O)cc(Br)c1O ZINC000038168061 569799802 /nfs/dbraw/zinc/79/98/02/569799802.db2.gz PCESNJFPFLDHJX-XFFZJAGNSA-N -1 0 465.687 4.714 50 10 JJCARM CCOc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(Cl)cc3)C2=O)cc(Br)c1O ZINC000038189030 569800653 /nfs/dbraw/zinc/80/06/53/569800653.db2.gz CAHOJNAGXQWRRS-QPEQYQDCSA-N -1 0 465.687 4.714 50 10 JJCARM CCOc1ccc(-n2c(C)cc(C(=O)CSc3nc(O)cc(=O)n3C3CCCC3)c2C)cc1 ZINC000102689815 569815881 /nfs/dbraw/zinc/81/58/81/569815881.db2.gz GUQVZDYRAFQEEH-UHFFFAOYSA-N -1 0 467.591 4.845 50 10 JJCARM O=C1[C@@H]2ON(c3ccccc3)[C@H](c3cc(Cl)cc(Cl)c3[O-])[C@@H]2C(=O)N1Cc1ccccc1 ZINC000102760942 569821933 /nfs/dbraw/zinc/82/19/33/569821933.db2.gz RZOPRTLUUCKVMN-TUNNFDKTSA-N -1 0 469.324 4.746 50 10 JJCARM O=C1[C@@H]2ON(c3ccccc3)[C@H](c3cc(Cl)cc(Cl)c3[O-])[C@H]2C(=O)N1Cc1ccccc1 ZINC000102760944 569822078 /nfs/dbraw/zinc/82/20/78/569822078.db2.gz RZOPRTLUUCKVMN-KCZVDYSFSA-N -1 0 469.324 4.746 50 10 JJCARM COc1ccc(-c2nnc(N=Cc3c(C)[n-]n(-c4ccc(Br)cc4)c3=O)s2)cc1 ZINC000103785094 569838078 /nfs/dbraw/zinc/83/80/78/569838078.db2.gz WGAVXUGKEAJFKU-BOPFTXTBSA-N -1 0 470.352 4.695 50 10 JJCARM CCc1c(-c2ccc(F)cc2)nn2c1N[C@H](c1ccccc1O)[C@H](c1ccccc1)[C@@]2(O)C(=O)[O-] ZINC000106938057 569855916 /nfs/dbraw/zinc/85/59/16/569855916.db2.gz UKSDVVVBOFVOSY-CAKYRVLISA-N -1 0 473.504 4.638 50 10 JJCARM O=C([O-])c1ccc(NS(=O)(=O)c2ccc3c(c2)[C@@H]2C=CC[C@@H]2[C@H](c2cccc([N+](=O)[O-])c2)N3)cc1 ZINC000108504308 569859540 /nfs/dbraw/zinc/85/95/40/569859540.db2.gz VYFPVLLDAYUNLQ-DPLHUUCSSA-N -1 0 491.525 4.920 50 10 JJCARM COc1ccc(S(=O)(=O)Nc2cc(C(C)C)c([O-])c(S(=O)(=O)c3ccc(Cl)cc3)c2)cc1 ZINC000001050209 194009885 /nfs/dbraw/zinc/00/98/85/194009885.db2.gz YEUZVAJMHOIFNV-UHFFFAOYSA-N -1 0 496.006 4.811 50 10 JJCARM COc1ccc([C@@H](NC(=O)C2CCCCC2)c2cc([N+](=O)[O-])c3cccnc3c2[O-])cc1OC ZINC000001142726 194045587 /nfs/dbraw/zinc/04/55/87/194045587.db2.gz JNVZCKKYTSILNB-JOCHJYFZSA-N -1 0 465.506 4.652 50 10 JJCARM O=C([O-])CN1C(=O)/C(=C/c2ccc(OCc3ccc(Cl)cc3Cl)cc2)SC1=S ZINC000001203633 194069563 /nfs/dbraw/zinc/06/95/63/194069563.db2.gz NFUFOSAWMFIGLT-APSNUPSMSA-N -1 0 454.356 4.858 50 10 JJCARM O=C(Cn1cc(/C=C2/C(=O)[N-]C(=O)N(c3ccc(Cl)cc3)C2=O)c2ccccc21)Nc1ccccc1 ZINC000001211664 194071501 /nfs/dbraw/zinc/07/15/01/194071501.db2.gz CIRPEJGBTBTGHX-HMAPJEAMSA-N -1 0 498.926 4.600 50 10 JJCARM O=C([O-])[C@H](Cc1ccccc1)N1C(=O)/C(=C/C(Cl)=C/c2ccc([N+](=O)[O-])cc2)SC1=S ZINC000001788178 194140718 /nfs/dbraw/zinc/14/07/18/194140718.db2.gz FEPPJLIFJBHBND-VYZDWREFSA-N -1 0 474.947 4.615 50 10 JJCARM O=C([O-])CCCCCN1C(=O)/C(=C2/C(=O)N(Cc3ccc(F)cc3)c3ccccc32)SC1=S ZINC000001820778 194146103 /nfs/dbraw/zinc/14/61/03/194146103.db2.gz OMAHMNKEVZUXAY-MRCUWXFGSA-N -1 0 484.574 4.589 50 10 JJCARM CC(C)c1cc(NS(=O)(=O)c2ccccc2)cc(S(=O)(=O)c2ccc(Cl)cc2)c1[O-] ZINC000003620707 194341997 /nfs/dbraw/zinc/34/19/97/194341997.db2.gz NICATWXSJHFSTH-UHFFFAOYSA-N -1 0 465.980 4.803 50 10 JJCARM O=C1[N-]C(=S)N(c2cccc(Cl)c2Cl)C(=O)/C1=C\c1cccn1-c1ccc(F)cc1 ZINC000009311619 194685255 /nfs/dbraw/zinc/68/52/55/194685255.db2.gz FIZIVFDZYUXVGF-PTNGSMBKSA-N -1 0 460.317 4.755 50 10 JJCARM CC(=O)NCc1ccc(S(=O)(=O)[N-]c2ccc(Cl)cc2C(=O)c2ccccc2Cl)cc1 ZINC000033048536 519678644 /nfs/dbraw/zinc/67/86/44/519678644.db2.gz KDFHEHCWWKAWFT-UHFFFAOYSA-N -1 0 477.369 4.661 50 10 JJCARM CCOc1cc(/C=C2/C(=O)[N-]C(=O)N(c3cc(C(F)(F)F)ccc3Cl)C2=O)cc(Cl)c1O ZINC000016156485 520622110 /nfs/dbraw/zinc/62/21/10/520622110.db2.gz YICMUIWUGSLWQI-WZUFQYTHSA-N -1 0 489.233 4.783 50 10 JJCARM CCOc1cc(/C=C2/C(=O)N(c3cccc(C(=O)[O-])c3)N=C2C)ccc1OCC(=O)Nc1ccccc1 ZINC000004662503 520622454 /nfs/dbraw/zinc/62/24/54/520622454.db2.gz IPMSAVAYZIAJRC-OEAKJJBVSA-N -1 0 499.523 4.607 50 10 JJCARM CCOc1cc(/C=C2\C(=O)[N-]N(c3ccccc3)C2=O)ccc1OCCOc1c(C)cccc1C ZINC000008916215 520629850 /nfs/dbraw/zinc/62/98/50/520629850.db2.gz YNVUBICIQKEDRQ-HAVVHWLPSA-N -1 0 472.541 4.621 50 10 JJCARM CCOc1cc(/C=C2\C(=O)[N-]C(=S)N(c3cccc(Cl)c3Cl)C2=O)cc(Cl)c1O ZINC000001185870 520629878 /nfs/dbraw/zinc/62/98/78/520629878.db2.gz AJGJVGCTLRZFRZ-UXBLZVDNSA-N -1 0 471.749 4.582 50 10 JJCARM CCOc1ccc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(Br)cc3)C2=O)c2ccccc12 ZINC000001184271 520849956 /nfs/dbraw/zinc/84/99/56/520849956.db2.gz GOCWWIFAZAAIPO-CPNJWEJPSA-N -1 0 465.303 4.667 50 10 JJCARM CCOC(=O)c1ccc(-c2ccc(/C=C3/C(=O)[N-]C(=S)N(c4cc(C)cc(C)c4)C3=O)o2)cc1 ZINC000001163982 521460527 /nfs/dbraw/zinc/46/05/27/521460527.db2.gz WZKJQQPXFSSVPC-STZFKDTASA-N -1 0 474.538 4.571 50 10 JJCARM CC[C@H](C)Oc1ccc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(Cl)cc3)C2=O)cc1Br ZINC000001155193 521763784 /nfs/dbraw/zinc/76/37/84/521763784.db2.gz BNUUQJSXMMXUFY-SEJMYLSOSA-N -1 0 477.742 4.946 50 10 JJCARM COc1cc(/C=C2/SC(=S)N(CC(=O)[O-])C2=O)ccc1OCc1c(Cl)cccc1Cl ZINC000016196248 521955464 /nfs/dbraw/zinc/95/54/64/521955464.db2.gz JZOFLQXSCPWJCB-CAOOACKPSA-N -1 0 484.382 4.867 50 10 JJCARM COc1cc(C=C2C(=O)[N-]C(=O)N(c3cc(C)ccc3C)C2=O)cc(Br)c1OC ZINC000033317553 521959021 /nfs/dbraw/zinc/95/90/21/521959021.db2.gz KELHPDDQCWEPGJ-ZSOIEALJSA-N -1 0 459.296 4.590 50 10 JJCARM COc1cc(/C=C2\C(=O)[N-]N(c3ccccc3)C2=O)ccc1OCc1ccc(F)cc1Cl ZINC000033334217 521962408 /nfs/dbraw/zinc/96/24/08/521962408.db2.gz DUQQZYILUDKWAP-YBFXNURJSA-N -1 0 452.869 4.528 50 10 JJCARM COC(=O)c1cccc(-c2ccc(/C=C3\C(=O)[N-]N(c4ccc(Cl)c(Cl)c4)C3=O)o2)c1 ZINC000016194273 522188810 /nfs/dbraw/zinc/18/88/10/522188810.db2.gz GVISBBDMUJJWKI-LFIBNONCSA-N -1 0 457.269 4.501 50 10 JJCARM CCc1nc2sc([C@@H](c3ccccc3Cl)N3CCN(c4ccc(OC)cc4)CC3)c([O-])n2n1 ZINC000022854947 522536758 /nfs/dbraw/zinc/53/67/58/522536758.db2.gz SCSUKBHLUMGKBU-OAQYLSRUSA-N -1 0 484.025 4.632 50 10 JJCARM COc1cc([N+](=O)[O-])c(Cl)cc1N=Cc1c(C)[n-]n(-c2ccc(Br)cc2)c1=O ZINC000008663714 522970341 /nfs/dbraw/zinc/97/03/41/522970341.db2.gz QDBKYAPRZKTIRY-LCYFTJDESA-N -1 0 465.691 4.738 50 10 JJCARM COc1ccc(-c2ccc(/C=C3/SC(=S)N([C@@H](CC(C)C)C(=O)[O-])C3=O)o2)c([N+](=O)[O-])c1 ZINC000016694907 523126471 /nfs/dbraw/zinc/12/64/71/523126471.db2.gz VGFVLUHLLIEBFX-HKJBKDEOSA-N -1 0 476.532 4.564 50 10 JJCARM COc1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccc(OCc4ccccc4F)c(OC)c3)C2=O)cc1 ZINC000001201425 524391258 /nfs/dbraw/zinc/39/12/58/524391258.db2.gz RAXSHXHJHHGLOV-DEDYPNTBSA-N -1 0 476.460 4.929 50 10 JJCARM Cc1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccc(OCc4ccc([N+](=O)[O-])cc4)cc3)C2=O)cc1 ZINC000016292669 524924232 /nfs/dbraw/zinc/92/42/32/524924232.db2.gz WSJKTGJDXPXOEY-HYARGMPZSA-N -1 0 457.442 4.989 50 10 JJCARM Cc1ccc(NC(=O)Cn2cc(/C=C3\C(=O)[N-]C(=O)N(c4ccc(C)cc4)C3=O)c3ccccc32)cc1 ZINC000009259905 525103996 /nfs/dbraw/zinc/10/39/96/525103996.db2.gz HZCPWHGLUJNKHS-BUVRLJJBSA-N -1 0 492.535 4.563 50 10 JJCARM O=C([O-])c1cc(-c2ccc(/C=C3\SC(=O)N(CC(=O)Nc4ccccc4)C3=O)o2)ccc1Cl ZINC000033293920 526341179 /nfs/dbraw/zinc/34/11/79/526341179.db2.gz OTDUIQIFHBAXNW-ODLFYWEKSA-N -1 0 482.901 4.973 50 10 JJCARM O=C([O-])c1ccc(Nc2cc(N3CCC4(CC3)OCCO4)c3noc4c3c2C(=O)c2ccccc2-4)cc1 ZINC000002494290 526379669 /nfs/dbraw/zinc/37/96/69/526379669.db2.gz RAOKXVFPDLSDQN-UHFFFAOYSA-N -1 0 497.507 4.824 50 10 JJCARM O=C([O-])c1cccc(NC(=O)CCCCCN2C(=O)/C(=C\c3ccccc3)SC2=S)c1 ZINC000008964945 526390816 /nfs/dbraw/zinc/39/08/16/526390816.db2.gz NSPZWGPIOFEQFR-XMHGGMMESA-N -1 0 454.573 4.785 50 10 JJCARM O=C1[N-]C(=S)N(c2cccc(Cl)c2Cl)C(=O)C1=Cc1ccc(N2CCOCC2)cc1 ZINC000001155141 526942115 /nfs/dbraw/zinc/94/21/15/526942115.db2.gz CBJGHIOHHJWWNL-NTCAYCPXSA-N -1 0 462.358 4.502 50 10 JJCARM O=C1[N-]C(=O)N(c2cccc([N+](=O)[O-])c2)C(=O)C1=Cc1cccc(OCc2cccc(F)c2)c1 ZINC000016156516 527046851 /nfs/dbraw/zinc/04/68/51/527046851.db2.gz SVUZBBFFRCJWGS-MTJSOVHGSA-N -1 0 461.405 4.820 50 10 JJCARM O=C1[N-]C(=S)N(c2ccc(Br)cc2)C(=O)/C1=C\c1ccc(-c2ccc(F)cc2)o1 ZINC000001186795 527055624 /nfs/dbraw/zinc/05/56/24/527055624.db2.gz SCQUBMCIQPMHEO-BOPFTXTBSA-N -1 0 471.307 4.680 50 10 JJCARM O=C([O-])CCCN1C(=O)/C(=C\c2cn(-c3ccccc3)nc2-c2ccc([N+](=O)[O-])cc2)SC1=S ZINC000002688248 527584856 /nfs/dbraw/zinc/58/48/56/527584856.db2.gz GRRPJYNPSSPTIV-CPNJWEJPSA-N -1 0 494.554 4.514 50 10 JJCARM CCOc1cc(/C=C2/SC(=S)N(c3cccc(C(=O)[O-])c3)C2=O)cc(Br)c1OC ZINC000096398859 535659552 /nfs/dbraw/zinc/65/95/52/535659552.db2.gz CQKBDZIXIZSQIG-CXUHLZMHSA-N -1 0 494.388 4.960 50 10 JJCARM COc1cc(/C=C2\C(=O)[N-]N(c3ccccc3)C2=O)cc(Br)c1OCc1ccc(C)cc1 ZINC000000640723 553723458 /nfs/dbraw/zinc/72/34/58/553723458.db2.gz HLYGDOUYOOTCRU-UDWIEESQSA-N -1 0 493.357 4.807 50 10 JJCARM COc1cc(/C=C2/C(=O)[N-]N(c3ccc(Cl)cc3)C2=O)ccc1OCc1ccc(F)cc1 ZINC000000666500 553742513 /nfs/dbraw/zinc/74/25/13/553742513.db2.gz WLLXPWSTDGNRJU-NDENLUEZSA-N -1 0 452.869 4.528 50 10 JJCARM Cc1ccc(S(=O)(=O)Nc2c(C)cc([O-])c(S(=O)(=O)c3ccc(Cl)cc3)c2C)cc1 ZINC000000856443 553800350 /nfs/dbraw/zinc/80/03/50/553800350.db2.gz ULOOCXGVHWNEEI-UHFFFAOYSA-N -1 0 465.980 4.604 50 10 JJCARM COC(=O)c1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccccc3OCc3cccc(F)c3)C2=O)cc1 ZINC000001175816 553926286 /nfs/dbraw/zinc/92/62/86/553926286.db2.gz HBNJIWDMWRICGS-KGENOOAVSA-N -1 0 474.444 4.698 50 10 JJCARM Cc1ccc(OCCCn2cc(/C=C3/C(=O)[N-]C(=O)N(Cc4ccco4)C3=O)c3ccccc32)cc1 ZINC000002211748 554095676 /nfs/dbraw/zinc/09/56/76/554095676.db2.gz YHFWHRNYVXIROR-JLPGSUDCSA-N -1 0 483.524 4.674 50 10 JJCARM O=C1[N-]C(=O)N(c2ccc(Cl)cc2)C(=O)/C1=C/c1cccn1-c1ccc(Br)cc1 ZINC000002305051 554141477 /nfs/dbraw/zinc/14/14/77/554141477.db2.gz VKECTPIVOZKEOF-LDADJPATSA-N -1 0 470.710 4.560 50 10 JJCARM CCCn1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(I)cc3)C2=O)c2ccccc21 ZINC000002366910 554168270 /nfs/dbraw/zinc/16/82/70/554168270.db2.gz RNAKYVYIHDRRGN-LDADJPATSA-N -1 0 499.308 4.527 50 10 JJCARM O=c1oc2ccc(Br)cc2cc1-c1csc([N-]S(=O)(=O)c2ccc(F)c(F)c2)n1 ZINC000002616242 554241459 /nfs/dbraw/zinc/24/14/59/554241459.db2.gz FOQNVUGWWQAGCD-UHFFFAOYSA-N -1 0 499.314 4.758 50 10 JJCARM C/C(=C1/SC(=S)N(c2ccc(C(=O)[O-])c(O)c2)C1=O)c1ccc(Br)cc1 ZINC000002700264 554293842 /nfs/dbraw/zinc/29/38/42/554293842.db2.gz BNBRFVDTSHSZDV-DHDCSXOGSA-N -1 0 450.335 4.649 50 10 JJCARM CCCCOc1ccc(/C=C2\SC(=S)N([C@@H](C(=O)[O-])c3ccccc3)C2=O)cc1OC ZINC000002700591 554294001 /nfs/dbraw/zinc/29/40/01/554294001.db2.gz JOOGOCQNYYHEDO-GRTQGXPSSA-N -1 0 457.573 4.901 50 10 JJCARM CCCCOc1ccc(/C=C2\SC(=S)N([C@H](C(=O)[O-])c3ccccc3)C2=O)cc1OC ZINC000002700589 554294045 /nfs/dbraw/zinc/29/40/45/554294045.db2.gz JOOGOCQNYYHEDO-STIKNRRDSA-N -1 0 457.573 4.901 50 10 JJCARM COC(=O)c1ccc(-c2ccc(C=C3C(=O)[N-]C(=S)N(c4ccccc4F)C3=O)o2)c(C)c1 ZINC000002736108 554319234 /nfs/dbraw/zinc/31/92/34/554319234.db2.gz OKAPAVWYXYZJLY-SFQUDFHCSA-N -1 0 464.474 4.852 50 10 JJCARM Cc1ccc(Cl)cc1N1C(=O)[N-]C(=O)C(=Cc2cccc(OCc3ccc([N+](=O)[O-])cc3)c2)C1=O ZINC000006860211 554558894 /nfs/dbraw/zinc/55/88/94/554558894.db2.gz PNWVWZWTPBMRFH-MTJSOVHGSA-N -1 0 491.887 4.802 50 10 JJCARM CSCC[C@H](C(=O)[O-])N1C(=O)/C(=C\c2ccc(-c3ccc(C)c([N+](=O)[O-])c3)o2)SC1=S ZINC000008818959 554703334 /nfs/dbraw/zinc/70/33/34/554703334.db2.gz FCFQEKUGYQSJEK-NGWPFTMJSA-N -1 0 478.573 4.571 50 10 JJCARM CCCC[C@H](C(=O)[O-])N1C(=O)/C(=C\c2ccc(-c3ccc(OC)cc3[N+](=O)[O-])o2)SC1=S ZINC000008818996 554703459 /nfs/dbraw/zinc/70/34/59/554703459.db2.gz LPVYRKRHRBEQIE-CLXYIWAZSA-N -1 0 476.532 4.708 50 10 JJCARM Cc1ccc(-c2ccc(/C=C3/SC(=S)N([C@H](CC(C)C)C(=O)[O-])C3=O)o2)cc1[N+](=O)[O-] ZINC000008818994 554703486 /nfs/dbraw/zinc/70/34/86/554703486.db2.gz NGRCXIWBISUIHZ-VHWUNXFSSA-N -1 0 460.533 4.864 50 10 JJCARM CCc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cn(CCOc4ccccc4)c4ccccc34)C2=O)cc1 ZINC000009075910 554887183 /nfs/dbraw/zinc/88/71/83/554887183.db2.gz PPQZFEOYDWDCST-BWAHOGKJSA-N -1 0 479.536 4.949 50 10 JJCARM CCc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cc(C)n(-c4ccc([N+](=O)[O-])cc4C)c3C)C2=O)cc1 ZINC000009260043 555034375 /nfs/dbraw/zinc/03/43/75/555034375.db2.gz FXFJKXAYHHNNLS-HMAPJEAMSA-N -1 0 472.501 4.540 50 10 JJCARM CC(=O)Nc1ccc(-n2c(C)cc(/C=C3/C(=O)[N-]C(=O)N(c4ccc(C)c(Cl)c4)C3=O)c2C)cc1 ZINC000009311849 555088346 /nfs/dbraw/zinc/08/83/46/555088346.db2.gz JPPRWRVQWNWPAI-UUYOSTAYSA-N -1 0 490.947 4.681 50 10 JJCARM COc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cn(Cc4ccccc4F)c4ccccc34)C2=O)cc1 ZINC000013549525 555491071 /nfs/dbraw/zinc/49/10/71/555491071.db2.gz USNPSZGFNZTMHU-HYARGMPZSA-N -1 0 469.472 4.504 50 10 JJCARM CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2/SC(=S)N(CCC(=O)[O-])C2=O)cc1 ZINC000019912598 555538909 /nfs/dbraw/zinc/53/89/09/555538909.db2.gz RXOFZHDSQIVZEG-XSFVSMFZSA-N -1 0 479.583 4.614 50 10 JJCARM CC[C@@H](C)c1ccc(OCCn2cccc2/C=C2/C(=O)[N-]C(=O)N(c3ccc(F)cc3)C2=O)cc1 ZINC000013687681 555580820 /nfs/dbraw/zinc/58/08/20/555580820.db2.gz SAQCWQNTNXTCTO-YLPLVBRQSA-N -1 0 475.520 4.886 50 10 JJCARM Cc1ccc(C)c(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(CCC(=O)[O-])C2=O)c1 ZINC000013799996 555620739 /nfs/dbraw/zinc/62/07/39/555620739.db2.gz XORJVFUSEWASLO-MOSHPQCFSA-N -1 0 463.584 4.832 50 10 JJCARM COc1cc(/C=C2/C(=O)[N-]N(c3ccccc3)C2=O)cc(Cl)c1OCCOc1ccccc1C ZINC000013810259 555625496 /nfs/dbraw/zinc/62/54/96/555625496.db2.gz QMHBZYXAVWRTBH-ZHZULCJRSA-N -1 0 478.932 4.576 50 10 JJCARM COc1cc(/C=C2/C(=O)N(c3cccc(C(=O)[O-])c3)N=C2C)ccc1OCC(=O)Nc1ccc(C)cc1 ZINC000013914756 555646688 /nfs/dbraw/zinc/64/66/88/555646688.db2.gz FMRHHYLNGLZXRV-YDZHTSKRSA-N -1 0 499.523 4.525 50 10 JJCARM O=C1[N-]C(=O)N(Cc2ccco2)C(=O)C1=Cc1cccn1CCOc1ccc(Cl)cc1Cl ZINC000013940182 555650201 /nfs/dbraw/zinc/65/02/01/555650201.db2.gz BRKAYXRUDKSWPB-SFQUDFHCSA-N -1 0 474.300 4.969 50 10 JJCARM COc1ccc(-c2ccc(/C=C3\SC(=S)N([C@@H](C(=O)[O-])c4ccccc4)C3=O)o2)cc1 ZINC000010232788 555657451 /nfs/dbraw/zinc/65/74/51/555657451.db2.gz DBLDZGGKSJHESJ-QRRJMBGHSA-N -1 0 451.525 4.982 50 10 JJCARM COc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cccn3-c3ccc(Cl)c([N+](=O)[O-])c3)C2=O)cc1 ZINC000020210181 555702809 /nfs/dbraw/zinc/70/28/09/555702809.db2.gz ZEUOPEVPMZWJPU-BOPFTXTBSA-N -1 0 466.837 4.554 50 10 JJCARM Cc1ccc(COc2ccc(/C=C3\C(=O)[N-]C(=O)N(c4ccc([N+](=O)[O-])cc4)C3=O)cc2Cl)cc1 ZINC000022289063 555917827 /nfs/dbraw/zinc/91/78/27/555917827.db2.gz RMYFYDBOQOVEJA-UDWIEESQSA-N -1 0 491.887 4.802 50 10 JJCARM COc1ccc(N2CCN([C@@H](c3sc4nc(-c5ccco5)nn4c3[O-])c3ccccc3)CC2)cc1 ZINC000022851813 555958603 /nfs/dbraw/zinc/95/86/03/555958603.db2.gz QQBAQWNATIGTEN-JOCHJYFZSA-N -1 0 487.585 4.677 50 10 JJCARM O=C1[N-]C(=O)N(c2cccc(Br)c2)C(=O)/C1=C/c1ccc(-c2ccc(F)cc2)o1 ZINC000015799883 556008068 /nfs/dbraw/zinc/00/80/68/556008068.db2.gz QPBIJCIODGKORW-GZTJUZNOSA-N -1 0 455.239 4.515 50 10 JJCARM O=C(Nc1nc2cc([N-]S(=O)(=O)c3cccc4nsnc43)ccc2s1)C1CCCCC1 ZINC000015870232 556050022 /nfs/dbraw/zinc/05/00/22/556050022.db2.gz SBTHCBNFSGBLGI-UHFFFAOYSA-N -1 0 473.605 4.621 50 10 JJCARM O=C1[N-]N(c2cccc(C(F)(F)F)c2)C(=O)/C1=C/c1ccc(-c2cc([N+](=O)[O-])ccc2Cl)o1 ZINC000023402583 556051774 /nfs/dbraw/zinc/05/17/74/556051774.db2.gz SXSHLCDGENRXEA-MHWRWJLKSA-N -1 0 477.782 4.988 50 10 JJCARM COc1ccc(-c2ccc(/C=C3\SC(=S)N([C@@H](Cc4ccccc4)C(=O)[O-])C3=O)o2)cc1 ZINC000013073876 556274295 /nfs/dbraw/zinc/27/42/95/556274295.db2.gz SLHRKNNHAFUFOX-BJLUOBIUSA-N -1 0 465.552 4.852 50 10 JJCARM COc1ccc(N=C(C)c2c(=O)n(-c3nc4ccccc4s3)[n-]c2C(F)(F)F)c(OC)c1 ZINC000018250824 556316631 /nfs/dbraw/zinc/31/66/31/556316631.db2.gz VDPIFHZIENTMGI-BOPFTXTBSA-N -1 0 462.453 4.965 50 10 JJCARM CCN1CCN(Cc2c([O-])ccc3c(=O)c(-c4ccc(Cl)cc4)c(C(F)(F)F)oc32)CC1 ZINC000019791824 556371116 /nfs/dbraw/zinc/37/11/16/556371116.db2.gz FLCXWRPIJAACBH-UHFFFAOYSA-N -1 0 466.887 4.975 50 10 JJCARM O=c1c2ccc([O-])c(CN3CCOCC3)c2oc(C(F)(F)F)c1Oc1ccccc1Cl ZINC000019793003 556371801 /nfs/dbraw/zinc/37/18/01/556371801.db2.gz HMOLAKXKWCKPAK-UHFFFAOYSA-N -1 0 455.816 4.795 50 10 JJCARM CCCCOc1ccc(/C=C2/SC(=S)N([C@H](C(=O)[O-])c3ccccc3)C2=O)cc1OC ZINC000032694353 556471730 /nfs/dbraw/zinc/47/17/30/556471730.db2.gz JOOGOCQNYYHEDO-SSUIOBEFSA-N -1 0 457.573 4.901 50 10 JJCARM CCOc1cccc(N2C(=O)/C(=C/c3cc(C)n(C4CCCCC4)c3C)C(=O)[N-]C2=S)c1 ZINC000008441016 569590183 /nfs/dbraw/zinc/59/01/83/569590183.db2.gz NVVBMNGZFRBVRR-HYARGMPZSA-N -1 0 451.592 4.840 50 10 JJCARM CCOC(=O)c1ccc(-n2c(C)cc(C=C3C(=O)[N-]C(=O)N(c4ccc(F)cc4)C3=O)c2C)cc1 ZINC000033927803 569637844 /nfs/dbraw/zinc/63/78/44/569637844.db2.gz ZUBLSBWGELJMRJ-HMAPJEAMSA-N -1 0 475.476 4.917 50 10 JJCARM O=c1[nH]n(C2CCCCCCC2)c2nc3c4ccc(O)c([O-])c4oc3c(-c3ccc[nH]c3=O)c12 ZINC000085876938 569715857 /nfs/dbraw/zinc/71/58/57/569715857.db2.gz YKGUWSRBTBTVCD-UHFFFAOYSA-N -1 0 460.490 4.676 50 10 biogenic JJCARM COc1cc(-c2c3oc4c(ccc(O)c4[O-])c3nc3c2c(=O)[nH]n3C2CCCCC2)cc(O)c1O ZINC000085877524 569716134 /nfs/dbraw/zinc/71/61/34/569716134.db2.gz COHQBDIUHAYPNM-UHFFFAOYSA-N -1 0 477.473 4.627 50 10 biogenic JJCARM COc1cc(S(=O)(=O)Nc2ccccc2C)ccc1N=Cc1c(C)[n-]n(-c2ccccc2)c1=O ZINC000095276477 569722171 /nfs/dbraw/zinc/72/21/71/569722171.db2.gz GYQJCADMBAXLMJ-PGMHBOJBSA-N -1 0 476.558 4.523 50 10 JJCARM O=c1cc(-c2ccc(O)c(O)c2)oc2c1c([O-])cc1c2[C@@H](c2ccccc2Br)CC(=O)O1 ZINC000096115314 569734301 /nfs/dbraw/zinc/73/43/01/569734301.db2.gz BDDZRYXCXVYRSR-CYBMUJFWSA-N -1 0 495.281 4.780 50 10 biogenic JJCARM O=c1cc(-c2ccccc2)oc2c1c([O-])c(O)c1c2[C@@H](c2ccc3ncccc3c2)CC(=O)O1 ZINC000096115647 569734628 /nfs/dbraw/zinc/73/46/28/569734628.db2.gz NKCYPRNFHYRVEP-QGZVFWFLSA-N -1 0 451.434 4.860 50 10 biogenic JJCARM CN(C)c1nc2ccccc2cc1[C@@H]1CC(=O)Oc2c(O)c([O-])c3c(=O)cc(-c4ccccc4)oc3c21 ZINC000096220934 569738638 /nfs/dbraw/zinc/73/86/38/569738638.db2.gz QGENDANZXWNCFS-KRWDZBQOSA-N -1 0 494.503 4.926 50 10 biogenic JJCARM COC(=O)C[C@@H](c1ccc2ncccc2c1)c1c(=O)c(O)c([O-])c2c(O)cc(-c3ccccc3)oc1-2 ZINC000096221166 569738661 /nfs/dbraw/zinc/73/86/61/569738661.db2.gz FYBGGLUFACHTSZ-SFHVURJKSA-N -1 0 483.476 4.820 50 10 biogenic JJCARM CC1=NN(c2ccc(Cl)c(C(=O)[O-])c2)C(=O)/C1=C/c1ccc(N(C)C)c(Br)c1 ZINC000100251756 569756322 /nfs/dbraw/zinc/75/63/22/569756322.db2.gz NQQMWMQTNYVNOK-RIYZIHGNSA-N -1 0 462.731 4.673 50 10 JJCARM Cc1[n-]n(-c2nc(-c3ccc(Br)cc3)cs2)c(=O)c1N=Nc1cccc(CO)c1 ZINC000100505185 569763118 /nfs/dbraw/zinc/76/31/18/569763118.db2.gz HGPGYVKIDGLNEJ-IUBFCHALSA-N -1 0 470.352 4.940 50 10 JJCARM COC(=O)c1ccc(-c2ccc(/C=C3/C(=O)N(c4ccc(Cl)c(C(=O)[O-])c4)N=C3C)o2)cc1 ZINC000100700755 569767128 /nfs/dbraw/zinc/76/71/28/569767128.db2.gz BMQXELHGFSGGJK-LDADJPATSA-N -1 0 464.861 4.891 50 10 JJCARM Cc1[n-]n(-c2ccc(Cl)cc2)c(=O)c1C=Nc1ncc(Br)cc1Br ZINC000101112530 569783247 /nfs/dbraw/zinc/78/32/47/569783247.db2.gz QIBAIFCRUICZRQ-MDWZMJQESA-N -1 0 470.552 4.979 50 10 JJCARM COc1ccccc1N1C(=O)[C@@H]2ON(c3ccccc3)[C@@H](c3cc(Cl)cc(Cl)c3[O-])[C@@H]2C1=O ZINC000102761217 569822086 /nfs/dbraw/zinc/82/20/86/569822086.db2.gz YRJJLAGRSUMRBJ-JAXLGGSGSA-N -1 0 485.323 4.759 50 10 JJCARM CCCCOC(=O)c1c(C)c(C(=O)OCCOC)sc1N=Cc1c(C)[n-]n(-c2ccccc2)c1=O ZINC000044827069 569839384 /nfs/dbraw/zinc/83/93/84/569839384.db2.gz LGMNYJAVFMVGIT-XDJHFCHBSA-N -1 0 499.589 4.535 50 10 JJCARM O=C1[N-]C(=O)N(c2ccc(Cl)cc2)C(=O)C1=CNc1nnc(-c2ccc(Cl)cc2Cl)s1 ZINC000107675244 569856971 /nfs/dbraw/zinc/85/69/71/569856971.db2.gz HVPBRTJGYYSNKB-JYRVWZFOSA-N -1 0 494.747 4.744 50 10 JJCARM Cc1[n-]n(-c2ccccc2)c(=O)c1N=Nc1cc(OC(C)C)c(N2CCOCC2)cc1OC(C)C ZINC000252427807 570080246 /nfs/dbraw/zinc/08/02/46/570080246.db2.gz GSEKNFDROQWGJX-RUZDIDTESA-N -1 0 479.581 4.973 50 10 JJCARM COc1cc(/C=C2\SC(=S)N([C@@H](C)C(=O)[O-])C2=O)ccc1OCc1ccc(Cl)cc1 ZINC000000967087 193993717 /nfs/dbraw/zinc/99/37/17/193993717.db2.gz RDYPDWLPBWNRRG-XACIZNRCSA-N -1 0 463.964 4.602 50 10 JJCARM COc1cc(/C=C2/SC(=S)N(CC(=O)[O-])C2=O)ccc1OCc1ccc(Cl)cc1Cl ZINC000000974630 193994787 /nfs/dbraw/zinc/99/47/87/193994787.db2.gz NXHSQRIFTFWKFQ-REZTVBANSA-N -1 0 484.382 4.867 50 10 JJCARM O=S(=O)([N-]c1ccc(-n2nc(C(F)(F)F)cc2-c2cccs2)cc1)c1cccc2nonc21 ZINC000001032425 194006132 /nfs/dbraw/zinc/00/61/32/194006132.db2.gz USCMKEUVJQJLGD-UHFFFAOYSA-N -1 0 491.476 4.957 50 10 JJCARM COc1ccc(Br)cc1/C=C1\C(=O)[N-]C(=S)N(c2cccc(Cl)c2Cl)C1=O ZINC000001100997 194024275 /nfs/dbraw/zinc/02/42/75/194024275.db2.gz DZUDECRVBRMEMS-DHZHZOJOSA-N -1 0 486.174 4.596 50 10 JJCARM COc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(C)cc3)C2=O)ccc1OCc1ccc([N+](=O)[O-])cc1 ZINC000001215203 194072805 /nfs/dbraw/zinc/07/28/05/194072805.db2.gz MVRDJPSMSFDYGS-FYJGNVAPSA-N -1 0 487.468 4.998 50 10 JJCARM COc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(CCCC(=O)[O-])C2=O)c(C)c1 ZINC000001742153 194133078 /nfs/dbraw/zinc/13/30/78/194133078.db2.gz WLSDOYLEBMRCGH-STZFKDTASA-N -1 0 493.610 4.922 50 10 JJCARM CCOC(=O)c1ccc(-n2c(CCC(=O)[O-])ccc2-c2ccc(Br)cc2)cc1O ZINC000003634708 194345178 /nfs/dbraw/zinc/34/51/78/194345178.db2.gz IQOMAJBLUXARSN-UHFFFAOYSA-N -1 0 458.308 4.806 50 10 JJCARM O=C([O-])c1ccc(NC(=O)CCCCCN2C(=O)/C(=C/c3ccccc3)SC2=S)cc1 ZINC000003864861 194365274 /nfs/dbraw/zinc/36/52/74/194365274.db2.gz CHHVAXOEXIITSU-CYVLTUHYSA-N -1 0 454.573 4.785 50 10 JJCARM O=C1[N-]C(=O)N(c2ccccc2Cl)C(=O)/C1=C/c1ccc2c(c1)CCCN2Cc1ccccc1 ZINC000009111553 194531534 /nfs/dbraw/zinc/53/15/34/194531534.db2.gz QEMHZVANSKJSSQ-LTGZKZEYSA-N -1 0 471.944 4.959 50 10 JJCARM CCOc1cc(/C=C2/SC(=S)N(c3cccc(SC)c3)C2=O)ccc1OCC(=O)[O-] ZINC000009295501 194671345 /nfs/dbraw/zinc/67/13/45/194671345.db2.gz CKGZVIQKGHWVLT-VCHYOVAHSA-N -1 0 461.586 4.676 50 10 JJCARM O=C1/C(=C\c2cc(Br)c([O-])c([N+](=O)[O-])c2)SC(=S)N1c1cccc(F)c1 ZINC000009296559 194672557 /nfs/dbraw/zinc/67/25/57/194672557.db2.gz SDEXYZLJKRKMCL-AWNIVKPZSA-N -1 0 455.286 4.608 50 10 JJCARM CN1c2ccccc2/C(=C2/SC(=S)N(CCCCCCCCCCC(=O)[O-])C2=O)C1=O ZINC000009335083 194696121 /nfs/dbraw/zinc/69/61/21/194696121.db2.gz MJIVWPMJAMEWQY-VXPUYCOJSA-N -1 0 460.621 4.830 50 10 JJCARM CCOc1ccc(N2C(=O)/C(=C\c3ccc(-c4ccc(Cl)c([N+](=O)[O-])c4)o3)C(=O)[N-]C2=S)cc1 ZINC000009907599 195018292 /nfs/dbraw/zinc/01/82/92/195018292.db2.gz TXYSPMMLYFXWEO-ATVHPVEESA-N -1 0 497.916 4.738 50 10 JJCARM O=C([O-])[C@@H](Cc1ccccc1)N1C(=O)/C(=C\c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)SC1=S ZINC000009884778 195013713 /nfs/dbraw/zinc/01/37/13/195013713.db2.gz FNNWTXLCUPCRNR-JZQBQCRLSA-N -1 0 480.523 4.752 50 10 JJCARM CC(=O)c1ccc(-c2ccc(C=C3C(=O)[N-]C(=S)N(c4ccc(Br)cc4)C3=O)o2)cc1 ZINC000001176675 518295637 /nfs/dbraw/zinc/29/56/37/518295637.db2.gz MBRWSHBRZOJBAJ-UNOMPAQXSA-N -1 0 495.354 4.743 50 10 JJCARM CCOc1cc(/C=C2/C(=O)[N-]N(c3ccccc3)C2=O)ccc1OCc1c(F)cccc1Cl ZINC000033333337 520621572 /nfs/dbraw/zinc/62/15/72/520621572.db2.gz ZJXJXFWYXJFVBU-AQTBWJFISA-N -1 0 466.896 4.918 50 10 JJCARM CCOc1cc(/C=C2\C(=O)[N-]N(c3ccc(C)c(Cl)c3)C2=O)ccc1OC(=O)c1cccs1 ZINC000033333126 520628869 /nfs/dbraw/zinc/62/88/69/520628869.db2.gz RTVCEKFIXQRTIX-GZTJUZNOSA-N -1 0 482.945 4.789 50 10 JJCARM CCOc1ccc(/C=C2/C(=O)[N-]C(=S)N(c3ccc(Cl)cc3Cl)C2=O)c(OCC)c1 ZINC000001195938 520846919 /nfs/dbraw/zinc/84/69/19/520846919.db2.gz MGPZJJFSLGSZGE-DHDCSXOGSA-N -1 0 465.358 4.622 50 10 JJCARM CCOc1ccc([N+](=O)[O-])cc1/C=C1\C(=O)N(c2cccc(C(=O)[O-])c2)N=C1c1ccccc1 ZINC000013913984 521282402 /nfs/dbraw/zinc/28/24/02/521282402.db2.gz HIPGIPYEGYMBDN-QNGOZBTKSA-N -1 0 457.442 4.526 50 10 JJCARM CCOc1cccc(N2C(=O)/C(=C\c3cc(C)n(-c4ccc(C)c(C)c4)c3C)C(=O)[N-]C2=S)c1 ZINC000016693231 521381679 /nfs/dbraw/zinc/38/16/79/521381679.db2.gz VGTWSQSVHGNHLV-OYKKKHCWSA-N -1 0 473.598 4.941 50 10 JJCARM CCOC(=O)c1ccc(-c2ccc(/C=C3\C(=O)[N-]N(c4cccc(C(F)(F)F)c4)C3=O)o2)cc1 ZINC000033333623 521459883 /nfs/dbraw/zinc/45/98/83/521459883.db2.gz UVXICRIGDNLUPS-CPNJWEJPSA-N -1 0 470.403 4.604 50 10 JJCARM CN(C)c1ccc(/N=N/c2ccc(S(=O)(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)[O-])cc2)cc1 ZINC000044075889 522139930 /nfs/dbraw/zinc/13/99/30/522139930.db2.gz SGKGZXUAHWJTIA-ZGGJALHESA-N -1 0 491.573 4.624 50 10 JJCARM CCc1cc2c(=O)c(-c3nc(C)cs3)coc2c([C@@H](c2ccccc2)N2CCN(C)CC2)c1[O-] ZINC000020412167 523843560 /nfs/dbraw/zinc/84/35/60/523843560.db2.gz BXMSMIBGVCCJMZ-HSZRJFAPSA-N -1 0 475.614 4.830 50 10 JJCARM COc1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccc(OCc4ccccc4Cl)c(OC)c3)C2=O)cc1 ZINC000016216943 524392035 /nfs/dbraw/zinc/39/20/35/524392035.db2.gz GAKFKIMLKHQMJT-MOSHPQCFSA-N -1 0 492.915 4.603 50 10 JJCARM Cc1ccc(NC(=O)CN2C(=O)S/C(=C/c3ccc(-c4cc(C(=O)[O-])ccc4C)o3)C2=O)cc1 ZINC000009720706 525048353 /nfs/dbraw/zinc/04/83/53/525048353.db2.gz DJLYAVHOIIDIDW-CIAFOILYSA-N -1 0 476.510 4.937 50 10 JJCARM Cc1ccccc1NC(=O)CN1C(=O)S/C(=C\c2ccc(-c3cccc(C(=O)[O-])c3C)o2)C1=O ZINC000002169126 525235019 /nfs/dbraw/zinc/23/50/19/525235019.db2.gz XKEMPQBPYKYLIS-MTJSOVHGSA-N -1 0 476.510 4.937 50 10 JJCARM O=C([O-])[C@H](c1ccccc1)N1C(=O)/C(=C\c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)SC1=S ZINC000008763375 526316205 /nfs/dbraw/zinc/31/62/05/526316205.db2.gz NAIVJPFAWYCMGZ-GQEMFKIVSA-N -1 0 466.496 4.882 50 10 JJCARM O=C(CCCN1C(=O)/C(=C/c2ccccc2Cl)SC1=S)Nc1cc([N+](=O)[O-])ccc1[O-] ZINC000036084412 526431472 /nfs/dbraw/zinc/43/14/72/526431472.db2.gz ZMGBNGACLPCZKM-YVLHZVERSA-N -1 0 477.951 4.574 50 10 JJCARM NC(=O)COc1ccccc1C=C1C(=O)[N-]C(=O)N(c2ccc(C34CC5CC(CC(C5)C3)C4)cc2)C1=O ZINC000016448931 526896182 /nfs/dbraw/zinc/89/61/82/526896182.db2.gz ULWQWCZYNYKGJH-FSJBWODESA-N -1 0 499.567 4.525 50 10 JJCARM O=c1c2ccc([O-])c(CN3CCOCC3)c2oc(C(F)(F)F)c1-c1ccc(Br)cc1 ZINC000020437952 527462570 /nfs/dbraw/zinc/46/25/70/527462570.db2.gz ALQMWEWIQASJRW-UHFFFAOYSA-N -1 0 484.268 4.779 50 10 JJCARM O=C([O-])CCCN1C(=O)/C(=C/c2ccc(-c3ccc([N+](=O)[O-])cc3Cl)o2)SC1=S ZINC000002700780 527584633 /nfs/dbraw/zinc/58/46/33/527584633.db2.gz LQJRWSJCMXLKCM-DHDCSXOGSA-N -1 0 452.897 4.574 50 10 JJCARM COc1ccc(/C=C2\C(=O)[N-]C(=S)N(c3ccc(Cl)cc3Cl)C2=O)cc1Br ZINC000000653691 553734217 /nfs/dbraw/zinc/73/42/17/553734217.db2.gz NWGKYABUIMETSA-IZZDOVSWSA-N -1 0 486.174 4.596 50 10 JJCARM CCOC(=O)c1ccc(-n2c(C)cc(C=C3C(=O)[N-]C(=S)N(c4ccccc4)C3=O)c2C)cc1 ZINC000000843475 553794222 /nfs/dbraw/zinc/79/42/22/553794222.db2.gz HXJDVGQCYISXLB-PXLXIMEGSA-N -1 0 473.554 4.942 50 10 JJCARM CCOC(=O)c1ccc(-c2ccc(/C=C3/C(=O)[N-]C(=O)N(c4ccc(C)c(Cl)c4)C3=O)o2)cc1 ZINC000002220555 554100641 /nfs/dbraw/zinc/10/06/41/554100641.db2.gz BNBGDBMJJWNNMT-UYRXBGFRSA-N -1 0 478.888 4.752 50 10 JJCARM COc1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccc4c(c3)CCN4Cc3ccccc3Cl)C2=O)cc1 ZINC000002263732 554123539 /nfs/dbraw/zinc/12/35/39/554123539.db2.gz OSVIVGFCTRWVII-PXLXIMEGSA-N -1 0 487.943 4.782 50 10 JJCARM O=C([O-])c1ccc(NC(=O)CCCCCN2C(=O)/C(=C\c3cccs3)SC2=S)cc1 ZINC000002381822 554175912 /nfs/dbraw/zinc/17/59/12/554175912.db2.gz UCQNUKRINIYHNW-GHRIWEEISA-N -1 0 460.602 4.847 50 10 JJCARM CC(C)OC(=O)C(=C([O-])C(F)(F)F)c1cc(NS(=O)(=O)c2ccccc2)c2ccccc2c1O ZINC000006214594 554520151 /nfs/dbraw/zinc/52/01/51/554520151.db2.gz KQXMXHNWINRMCO-LJQANCHMSA-N -1 0 495.475 4.513 50 10 JJCARM CCOc1cc(/C=C2\C(=O)[N-]N(c3ccccc3)C2=O)ccc1OCCOc1ccc(Cl)c(C)c1 ZINC000008408021 554577322 /nfs/dbraw/zinc/57/73/22/554577322.db2.gz BZJLTKLMZMLKTQ-CJLVFECKSA-N -1 0 492.959 4.966 50 10 JJCARM Cc1cc(C=C2C(=O)[N-]C(=O)N(c3cc(C)cc(C)c3)C2=O)c(C)n1-c1ccc2ncccc2c1 ZINC000008450468 554596467 /nfs/dbraw/zinc/59/64/67/554596467.db2.gz NMRSAALOOLJJDX-BUVRLJJBSA-N -1 0 464.525 4.926 50 10 JJCARM O=C(CCCCCN1C(=O)/C(=C\c2cccs2)SC1=S)Nc1ccc([N+](=O)[O-])cc1[O-] ZINC000008763424 554663445 /nfs/dbraw/zinc/66/34/45/554663445.db2.gz QTTRILPZEADEEV-SFQUDFHCSA-N -1 0 477.589 4.762 50 10 JJCARM CSCC[C@H](C(=O)[O-])N1C(=O)/C(=C\c2ccc(-c3ccc(Cl)cc3[N+](=O)[O-])o2)SC1=S ZINC000008818975 554703311 /nfs/dbraw/zinc/70/33/11/554703311.db2.gz AUXHKCASQCGBTB-BPKVKKHESA-N -1 0 498.991 4.916 50 10 JJCARM Cc1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccc(-c4ccc(Br)cc4)o3)C2=O)cc1 ZINC000008842846 554740272 /nfs/dbraw/zinc/74/02/72/554740272.db2.gz XZJXAPUSWVFWQK-PDGQHHTCSA-N -1 0 451.276 4.684 50 10 JJCARM CCOc1cc(/C=C2/C(=O)[N-]C(=O)N(c3cccc(C)c3)C2=O)ccc1OCCOc1ccccc1 ZINC000008842989 554740290 /nfs/dbraw/zinc/74/02/90/554740290.db2.gz YXVJXBSBJKVGMU-QJOMJCCJSA-N -1 0 486.524 4.518 50 10 JJCARM O=C([O-])c1ccc(Cl)c(-c2ccc(/C=C3/SC(=S)N(NC(=O)c4ccccc4)C3=O)o2)c1 ZINC000009187025 554959440 /nfs/dbraw/zinc/95/94/40/554959440.db2.gz ADNVHGRPCNGCAL-WOJGMQOQSA-N -1 0 484.942 4.844 50 10 JJCARM Cc1ccccc1NC(=O)CN1C(=O)S/C(=C/c2ccc(-c3cccc(C(=O)[O-])c3C)o2)C1=O ZINC000009232974 555005584 /nfs/dbraw/zinc/00/55/84/555005584.db2.gz XKEMPQBPYKYLIS-CIAFOILYSA-N -1 0 476.510 4.937 50 10 JJCARM COc1cc(/C=C2\C(=O)[N-]C(=S)N(c3cc(C)cc(C)c3)C2=O)ccc1OCc1ccccc1 ZINC000009260384 555034753 /nfs/dbraw/zinc/03/47/53/555034753.db2.gz AGKHHWLJJIPFDP-HYARGMPZSA-N -1 0 472.566 4.722 50 10 JJCARM O=C([O-])c1cccc(-c2ccc(/C=C3/SC(=S)N(c4ccc([N+](=O)[O-])cc4)C3=O)o2)c1 ZINC000009296583 555073361 /nfs/dbraw/zinc/07/33/61/555073361.db2.gz FHJSNWHGKXTGFY-WOJGMQOQSA-N -1 0 452.469 4.959 50 10 JJCARM CCOc1cc(/C=C2\C(=O)[N-]C(=O)N(c3cc(C)cc(C)c3)C2=O)ccc1OCc1ccccc1 ZINC000009310915 555086913 /nfs/dbraw/zinc/08/69/13/555086913.db2.gz QSQQLBXPLRFUSL-HZHRSRAPSA-N -1 0 470.525 4.948 50 10 JJCARM O=C1[N-]C(=O)N(c2ccc(Cl)cc2)C(=O)/C1=C\c1ccc(-c2ccc(Cl)c([N+](=O)[O-])c2)o1 ZINC000009310955 555087273 /nfs/dbraw/zinc/08/72/73/555087273.db2.gz BNRMYDJSLDMMCX-GDNBJRDFSA-N -1 0 472.240 4.828 50 10 JJCARM Cc1ccc(Cn2cc(/C=C3/C(=O)[N-]C(=S)N(c4ccccc4F)C3=O)c3ccccc32)cc1 ZINC000009311459 555088157 /nfs/dbraw/zinc/08/81/57/555088157.db2.gz HOHBLQDFCOUHON-STZFKDTASA-N -1 0 469.541 4.968 50 10 JJCARM Cc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(C)cc3)C2=O)c(C)n1-c1nc2ccccc2s1 ZINC000009311693 555088310 /nfs/dbraw/zinc/08/83/10/555088310.db2.gz DKWFWVVOWLDHAC-UYRXBGFRSA-N -1 0 456.527 4.679 50 10 JJCARM O=c1oc2ccc(Br)cc2cc1-c1csc([N-]S(=O)(=O)c2ccccc2F)n1 ZINC000009738840 555470395 /nfs/dbraw/zinc/47/03/95/555470395.db2.gz YESIXDIAJIUAAK-UHFFFAOYSA-N -1 0 481.324 4.619 50 10 JJCARM CCOC(=O)c1cc(-c2ccc(/C=C3/C(=O)[N-]N(c4ccc(Cl)cc4)C3=O)o2)ccc1Cl ZINC000013551178 555491822 /nfs/dbraw/zinc/49/18/22/555491822.db2.gz UZEHFKCNLKOEKM-PDGQHHTCSA-N -1 0 471.296 4.892 50 10 JJCARM Cc1cccc(OCC2=NN3C(=NC(=O)/C(=C/c4cc(Cl)c([O-])c(Cl)c4)C3=N)S2)c1 ZINC000009805589 555517892 /nfs/dbraw/zinc/51/78/92/555517892.db2.gz OLLWNKMXPBOKMV-GLOGPVGLSA-N -1 0 461.330 4.706 50 10 JJCARM Cc1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccc(-c4ccc(I)cc4)o3)C2=O)cc1 ZINC000013616216 555536243 /nfs/dbraw/zinc/53/62/43/555536243.db2.gz YXOLZJVLCULYFE-LDADJPATSA-N -1 0 498.276 4.526 50 10 JJCARM Cc1cc(C)cc(OCCn2cccc2/C=C2/C(=O)[N-]C(=O)N(c3ccc(C)c(Cl)c3)C2=O)c1 ZINC000013689335 555582833 /nfs/dbraw/zinc/58/28/33/555582833.db2.gz VQWMWLCQUUPPEL-HMAPJEAMSA-N -1 0 477.948 4.812 50 10 JJCARM CCOC(=O)c1ccc(-c2ccc(/C=C3/C(=O)[N-]C(=S)N(c4ccc(Cl)cc4)C3=O)o2)cc1 ZINC000013801688 555621876 /nfs/dbraw/zinc/62/18/76/555621876.db2.gz XVBVSRMIWGWZGX-UYRXBGFRSA-N -1 0 480.929 4.608 50 10 JJCARM Cc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(C)cc3)C2=O)c(C)n1-c1ccc(C(=O)[O-])cc1 ZINC000013881042 555639479 /nfs/dbraw/zinc/63/94/79/555639479.db2.gz UUOGUPWCJKKAMM-LPYMAVHISA-N -1 0 489.553 4.776 50 10 JJCARM CCOc1cc(/C=C2/C(=O)N(c3ccccc3Cl)N=C2C)c(Br)cc1OCC(=O)[O-] ZINC000013915503 555647269 /nfs/dbraw/zinc/64/72/69/555647269.db2.gz DALYITIKOFITFF-RIYZIHGNSA-N -1 0 493.741 4.771 50 10 JJCARM O=C1[N-]C(=O)N(c2ccc(Br)cc2)C(=O)/C1=C\c1ccc(OCc2ccccc2)cc1 ZINC000013940293 555650618 /nfs/dbraw/zinc/65/06/18/555650618.db2.gz LZBJZTLVEQMTBH-STZFKDTASA-N -1 0 477.314 4.695 50 10 JJCARM COc1ccc(-c2ccc(C=C3C(=O)[N-]C(=O)N([C@H](C)c4ccccc4)C3=O)o2)c([N+](=O)[O-])c1 ZINC000020238481 555732218 /nfs/dbraw/zinc/73/22/18/555732218.db2.gz SKDGLMOSAZWVKE-VCRXTVNUSA-N -1 0 461.430 4.927 50 10 JJCARM O=C1[N-]C(=S)N(c2cccc(Br)c2)C(=O)/C1=C\c1cccn1-c1ccc(Cl)cc1 ZINC000012363124 555958561 /nfs/dbraw/zinc/95/85/61/555958561.db2.gz HNBWFUNMYNCGCR-PDGQHHTCSA-N -1 0 486.778 4.725 50 10 JJCARM COC(=O)Cn1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(Cl)c(Cl)c3)C2=O)c2ccccc21 ZINC000015769040 555988027 /nfs/dbraw/zinc/98/80/27/555988027.db2.gz SNKWOJGHRSBURP-OVCLIPMQSA-N -1 0 472.284 4.628 50 10 JJCARM O=C1[N-]C(=S)N(c2cccc(Br)c2)C(=O)/C1=C/c1ccc(-c2ccc(F)cc2)o1 ZINC000015799686 556008050 /nfs/dbraw/zinc/00/80/50/556008050.db2.gz ZXWRIUKFJPVVNM-GZTJUZNOSA-N -1 0 471.307 4.680 50 10 JJCARM O=C1[N-]C(=O)N(c2ccc(F)cc2)C(=O)C1=Cc1cn(Cc2ccc(F)cc2)c2ccccc12 ZINC000017197709 556239227 /nfs/dbraw/zinc/23/92/27/556239227.db2.gz MJGMSPZBSGZFBC-XKZIYDEJSA-N -1 0 457.436 4.839 50 10 JJCARM COc1ccc(-c2ccc(/C=C3\SC(=S)N([C@H](CC(C)C)C(=O)[O-])C3=O)o2)c([N+](=O)[O-])c1 ZINC000013073921 556274262 /nfs/dbraw/zinc/27/42/62/556274262.db2.gz VGFVLUHLLIEBFX-LTKMBJGESA-N -1 0 476.532 4.564 50 10 JJCARM COC(=O)c1cc(-c2ccc(/C=C3/C(=O)[N-]N(c4cccc(Cl)c4)C3=O)o2)ccc1Cl ZINC000027501215 556282039 /nfs/dbraw/zinc/28/20/39/556282039.db2.gz GOJAWZVVJGTGLS-BOPFTXTBSA-N -1 0 457.269 4.501 50 10 JJCARM COC(=O)c1cccc(-c2ccc(/C=C3/C(=O)[N-]N(c4cc(Cl)cc(Cl)c4)C3=O)o2)c1 ZINC000032099491 556416031 /nfs/dbraw/zinc/41/60/31/556416031.db2.gz BOFVHGGTDCXQIH-WQRHYEAKSA-N -1 0 457.269 4.501 50 10 JJCARM COc1cc(/C=C2\C(=O)[N-]N(c3ccccc3)C2=O)cc(Cl)c1OCCCOc1ccc(C)cc1 ZINC000008453146 569591330 /nfs/dbraw/zinc/59/13/30/569591330.db2.gz PRHMTNVMIUOSRT-PXLXIMEGSA-N -1 0 492.959 4.966 50 10 JJCARM COc1cc(/C=C2/C(=O)[N-]N(c3ccccc3)C2=O)cc(Cl)c1OCCCOc1ccc(C)cc1 ZINC000033784477 569634913 /nfs/dbraw/zinc/63/49/13/569634913.db2.gz PRHMTNVMIUOSRT-JCMHNJIXSA-N -1 0 492.959 4.966 50 10 JJCARM Cc1ccc(COc2ccc(Br)cc2/C=C2/C(=O)[N-]N(c3ccccc3)C2=O)cc1 ZINC000035190592 569677975 /nfs/dbraw/zinc/67/79/75/569677975.db2.gz NRBRBYVBOMTWGN-STZFKDTASA-N -1 0 463.331 4.798 50 10 JJCARM CN(C)c1ccc([C@@H]2C(S(=O)(=O)c3ccccc3)=C([O-])C(=O)N2c2ccc(Cl)cc2)cc1 ZINC000071328672 569697016 /nfs/dbraw/zinc/69/70/16/569697016.db2.gz OVTBTQBBHRBHCV-OAQYLSRUSA-N -1 0 468.962 4.737 50 10 JJCARM COc1cc(S(=O)(=O)Nc2cccc(C)c2)ccc1N=Cc1c(C)[n-]n(-c2ccccc2)c1=O ZINC000095276476 569722237 /nfs/dbraw/zinc/72/22/37/569722237.db2.gz XKMUAMYCBDLYSN-JWGURIENSA-N -1 0 476.558 4.523 50 10 JJCARM CC(C)Oc1ccccc1[C@H]1CC(=O)Oc2cc([O-])c3c(=O)c(O)c(-c4ccc(O)c(O)c4)oc3c21 ZINC000096221159 569738657 /nfs/dbraw/zinc/73/86/57/569738657.db2.gz PANGMBJSCNNIEI-OAHLLOKOSA-N -1 0 490.464 4.511 50 10 biogenic JJCARM COC(=O)C[C@@H](c1ccc(F)c(F)c1)c1c(=O)c(O)c([O-])c2c(O)cc(-c3ccccc3)oc1-2 ZINC000096221500 569738813 /nfs/dbraw/zinc/73/88/13/569738813.db2.gz NECWPYLLBNSCOS-AWEZNQCLSA-N -1 0 468.408 4.550 50 10 biogenic JJCARM COc1cc(S(=O)(=O)Nc2ccccc2)ccc1N=Cc1c(C)[n-]n(-c2ccc(C)cc2)c1=O ZINC000100502126 569762929 /nfs/dbraw/zinc/76/29/29/569762929.db2.gz OOKHTYFGXUQQFD-JWGURIENSA-N -1 0 476.558 4.523 50 10 JJCARM O=C1[C@@H]2ON(c3ccccc3)[C@@H](c3cc(Cl)cc(Cl)c3[O-])[C@@H]2C(=O)N1Cc1ccccc1 ZINC000102760943 569822100 /nfs/dbraw/zinc/82/21/00/569822100.db2.gz RZOPRTLUUCKVMN-JAXLGGSGSA-N -1 0 469.324 4.746 50 10 JJCARM COc1ccccc1N1C(=O)[C@@H]2ON(c3ccccc3)[C@H](c3cc(Cl)cc(Cl)c3[O-])[C@H]2C1=O ZINC000245329242 570066139 /nfs/dbraw/zinc/06/61/39/570066139.db2.gz YRJJLAGRSUMRBJ-KCZVDYSFSA-N -1 0 485.323 4.759 50 10 JJCARM O=S(=O)([N-]c1cc(C(F)(F)F)ccc1N1CCc2ccccc2C1)c1cccc2nonc21 ZINC000001029810 194005490 /nfs/dbraw/zinc/00/54/90/194005490.db2.gz OVUCJYVZLVZFFV-UHFFFAOYSA-N -1 0 474.464 4.605 50 10 JJCARM CCN(CC)c1ccc(/C=C2/C(=O)[N-]N(c3ccc(Br)cc3)C2=O)c(OC(C)C)c1 ZINC000001004185 194001824 /nfs/dbraw/zinc/00/18/24/194001824.db2.gz FKGLRISPWBXIPW-MOSHPQCFSA-N -1 0 472.383 4.544 50 10 JJCARM CCOC(=O)c1ccc(-c2ccc(C=C3C(=O)[N-]C(=S)N(c4ccc(F)cc4)C3=O)o2)cc1 ZINC000001138326 194043305 /nfs/dbraw/zinc/04/33/05/194043305.db2.gz WOCCUTZRSLOYMS-CPNJWEJPSA-N -1 0 464.474 4.934 50 10 JJCARM COc1ccc(-n2c(C)cc(C=C3C(=O)[N-]C(=S)N(c4ccccc4)C3=O)c2C)c([N+](=O)[O-])c1 ZINC000001139230 194043861 /nfs/dbraw/zinc/04/38/61/194043861.db2.gz GVZVOFKMUIHARX-XDHOZWIPSA-N -1 0 476.514 4.683 50 10 JJCARM CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(CCC(=O)[O-])C2=O)cc1C ZINC000001142955 194045812 /nfs/dbraw/zinc/04/58/12/194045812.db2.gz PUYYKYHFODSMQI-STZFKDTASA-N -1 0 493.610 4.922 50 10 JJCARM O=C1[N-]C(=O)C(=Cc2cc(Br)ccc2OCc2cccc3ccccc32)C(=O)N1 ZINC000001215443 194072721 /nfs/dbraw/zinc/07/27/21/194072721.db2.gz XSXYJICKHCQZIU-UHFFFAOYSA-N -1 0 451.276 4.771 50 10 JJCARM CCOc1ccc2ccc(OCC)c(/C=C3/C(=O)[N-]C(=S)N(c4ccccc4F)C3=O)c2c1 ZINC000001407211 194116016 /nfs/dbraw/zinc/11/60/16/194116016.db2.gz CKYGOSNHYVIUNC-RGEXLXHISA-N -1 0 464.518 4.608 50 10 JJCARM CCOc1cc(/C=C2\SC(=S)N(CCC(=O)[O-])C2=O)ccc1OCc1ccc(Cl)cc1 ZINC000001476391 194125592 /nfs/dbraw/zinc/12/55/92/194125592.db2.gz HVHAFOFNWIMEKV-UNOMPAQXSA-N -1 0 477.991 4.994 50 10 JJCARM Cc1cc(-c2nn(-c3ccccc3)cc2C=C2C(=O)[N-]C(=O)NC2=O)ccc1OCCC(C)C ZINC000001853193 194150120 /nfs/dbraw/zinc/15/01/20/194150120.db2.gz JNULYZKXUXWFDB-UHFFFAOYSA-N -1 0 458.518 4.862 50 10 JJCARM COc1ccc(/C=C2/SC(=O)N(CCCC(=O)Nc3ccc(C(=O)[O-])cc3)C2=S)cc1 ZINC000001800054 194142592 /nfs/dbraw/zinc/14/25/92/194142592.db2.gz XTHKFXOJLPYEAD-QGOAFFKASA-N -1 0 456.545 4.649 50 10 JJCARM O=C([O-])CCCN1C(=O)/C(=C/c2ccc(-c3ccc(Br)cc3)o2)SC1=S ZINC000002700771 194164063 /nfs/dbraw/zinc/16/40/63/194164063.db2.gz VOZLCCPWWFCIQS-GDNBJRDFSA-N -1 0 452.351 4.775 50 10 JJCARM O=C1N[C@H](c2cc(Br)cc(Br)c2[O-])Nc2sc3c(c21)CCCC3 ZINC000003186519 194236035 /nfs/dbraw/zinc/23/60/35/194236035.db2.gz ZBCRDGBHAOHKGC-AWEZNQCLSA-N -1 0 458.175 4.712 50 10 JJCARM COc1ccc(/C=C2\SC(=S)N(CCCCCC(=O)Nc3ccc(C(=O)[O-])cc3)C2=O)cc1 ZINC000003864865 194365293 /nfs/dbraw/zinc/36/52/93/194365293.db2.gz KBLRHTXDIOHZOV-HKWRFOASSA-N -1 0 484.599 4.794 50 10 JJCARM Cc1nn(-c2ccccc2Cl)c(Cl)c1/C=C1\CCn2c1nc1cc(C(=O)[O-])ccc1c2=O ZINC000012862189 195159818 /nfs/dbraw/zinc/15/98/18/195159818.db2.gz JEZUNFDQAJBZKW-JLHYYAGUSA-N -1 0 467.312 4.840 50 10 JJCARM CCCOc1ccc(C=C2C(=O)[N-]C(=O)N(c3cc(OC)c(Cl)cc3OC)C2=O)cc1OC ZINC000033396846 520320033 /nfs/dbraw/zinc/32/00/33/520320033.db2.gz SRJGQGZGINZHDF-ZROIWOOFSA-N -1 0 474.897 4.661 50 10 JJCARM CCOc1cc(/C=C2\SC(=S)N(c3cccc(C(F)(F)F)c3)C2=O)ccc1OCC(=O)[O-] ZINC000016688964 520636017 /nfs/dbraw/zinc/63/60/17/520636017.db2.gz WDCADIHLBVICKE-MFOYZWKCSA-N -1 0 483.489 4.973 50 10 JJCARM COC(=O)c1ccccc1-n1c(C)cc(/C=C2/C(=O)[N-]C(=O)N(c3ccc(C)c(Cl)c3)C2=O)c1C ZINC000009259944 522256397 /nfs/dbraw/zinc/25/63/97/522256397.db2.gz WSXVHGAVTAAGPJ-NDENLUEZSA-N -1 0 491.931 4.509 50 10 JJCARM COc1ccc(-c2c(=O)c3ccc([O-])c(CN4C[C@@H](C)O[C@@H](C)C4)c3oc2C(F)(F)F)cc1OC ZINC000012418020 523071898 /nfs/dbraw/zinc/07/18/98/523071898.db2.gz HPYXCGBMURJEMX-OKILXGFUSA-N -1 0 493.478 4.811 50 10 biogenic JJCARM COc1ccc(-c2nn(-c3ccccc3)cc2/C=C2/SC(=S)N(CCCC(=O)[O-])C2=O)cc1 ZINC000019912643 523240070 /nfs/dbraw/zinc/24/00/70/523240070.db2.gz FNNBILABLKSZJQ-XSFVSMFZSA-N -1 0 479.583 4.614 50 10 JJCARM CCc1cc2c(=O)c(-c3nc(C)cs3)coc2c([C@H](c2ccc(OC)cc2)N2CCOCC2)c1[O-] ZINC000020412147 523843501 /nfs/dbraw/zinc/84/35/01/523843501.db2.gz QTNDSMLVNDGMIC-QHCPKHFHSA-N -1 0 492.597 4.923 50 10 JJCARM CCc1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccc(OCCOc4ccc(C)cc4C)cc3)C2=O)cc1 ZINC000016193448 523963144 /nfs/dbraw/zinc/96/31/44/523963144.db2.gz GQKAYSCVOBODPO-BWAHOGKJSA-N -1 0 484.552 4.990 50 10 JJCARM COc1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccc(OCc4ccc(Cl)cc4)c(OC)c3)C2=O)cc1 ZINC000016216937 524392400 /nfs/dbraw/zinc/39/24/00/524392400.db2.gz YHOHRPOKXMLUMT-BKUYFWCQSA-N -1 0 492.915 4.603 50 10 JJCARM COc1ccc(N2CCN(c3cc(C(=O)[O-])c4cc(NC(=O)c5ccccc5C)ccc4n3)CC2)cc1 ZINC000033260653 524434093 /nfs/dbraw/zinc/43/40/93/524434093.db2.gz GDOCCLIGWROQCL-UHFFFAOYSA-N -1 0 496.567 4.829 50 10 JJCARM Cc1cccc(N2C(=O)[N-]C(=O)C(=Cc3ccc(-c4ccc(OC(F)(F)F)cc4)o3)C2=O)c1 ZINC000012462779 524533360 /nfs/dbraw/zinc/53/33/60/524533360.db2.gz PWJOTFVRKKJRRJ-LDADJPATSA-N -1 0 456.376 4.820 50 10 JJCARM Cc1ccc(NC(=O)COc2ccccc2C=C2C(=O)[N-]C(=S)N(c3ccc(F)cc3)C2=O)cc1 ZINC000033397440 525071493 /nfs/dbraw/zinc/07/14/93/525071493.db2.gz NGYQSMLTNVWJSM-KGENOOAVSA-N -1 0 489.528 4.823 50 10 JJCARM Cc1ccc(Sc2oc(/C=C3/SC(=S)N(CC(=O)[O-])C3=O)cc2Br)cc1 ZINC000027549992 525676688 /nfs/dbraw/zinc/67/66/88/525676688.db2.gz BSSUUYSLJCEFIH-NTUHNPAUSA-N -1 0 470.391 4.788 50 10 JJCARM Cc1ccc(-c2ccc(/C=C3/C(=O)[N-]C(=O)N(c4cccc(Br)c4)C3=O)o2)cc1[N+](=O)[O-] ZINC000001176665 525743321 /nfs/dbraw/zinc/74/33/21/525743321.db2.gz QASBDONAYVWLNP-BOPFTXTBSA-N -1 0 496.273 4.592 50 10 JJCARM Cc1cc(C=C2C(=O)[N-]C(=S)N(c3cccc(F)c3)C2=O)c(C)n1-c1ccc2c(c1)OCO2 ZINC000001163622 526086394 /nfs/dbraw/zinc/08/63/94/526086394.db2.gz WMZZXWBPKBHQGL-DJKKODMXSA-N -1 0 463.490 4.634 50 10 JJCARM Cc1cc(C=C2C(=O)[N-]C(=O)N(Cc3ccco3)C2=O)c(C)n1-c1ccc(Br)cc1 ZINC000033352794 526091147 /nfs/dbraw/zinc/09/11/47/526091147.db2.gz HVDHKGCWRKMQFU-ODLFYWEKSA-N -1 0 468.307 4.952 50 10 JJCARM O=C1[N-]C(=S)N(c2ccccc2F)C(=O)C1=Cc1ccc(OCc2cccc([N+](=O)[O-])c2)cc1 ZINC000001182367 526941929 /nfs/dbraw/zinc/94/19/29/526941929.db2.gz SFMKVZLKCKSHQV-CPNJWEJPSA-N -1 0 477.473 4.985 50 10 JJCARM O=C1[N-]N(c2ccccc2)C(=O)/C1=C\c1ccccc1Oc1ccc(C(F)(F)F)cc1[N+](=O)[O-] ZINC000016488281 527080569 /nfs/dbraw/zinc/08/05/69/527080569.db2.gz SULPCNFTPSIBLM-SFQUDFHCSA-N -1 0 469.375 4.867 50 10 JJCARM COc1ccc(N2C(=O)C(=Cc3cc(C)n(-c4ccc(NC(C)=O)cc4)c3C)C(=O)[N-]C2=S)cc1 ZINC000000660998 553739186 /nfs/dbraw/zinc/73/91/86/553739186.db2.gz XKYLZPVQSDODCX-OEAKJJBVSA-N -1 0 488.569 4.733 50 10 JJCARM Cc1ccc(S(=O)(=O)Nc2cc(S(=O)(=O)c3ccc(C)cc3)c([O-])c3ccccc23)cc1 ZINC000000823286 553786924 /nfs/dbraw/zinc/78/69/24/553786924.db2.gz PZICGMWFHYWVJM-UHFFFAOYSA-N -1 0 467.568 4.796 50 10 JJCARM COc1cc(/C=C2\SC(=S)N([C@H](C)C(=O)[O-])C2=O)ccc1OCc1ccc(Cl)cc1 ZINC000000967089 553886729 /nfs/dbraw/zinc/88/67/29/553886729.db2.gz RDYPDWLPBWNRRG-HIPMGEKLSA-N -1 0 463.964 4.602 50 10 JJCARM Cc1cc(/C=C2/C(=O)[N-]C(=S)N(c3ccc(Br)cc3)C2=O)c(C)n1-c1ccc(C)cc1 ZINC000000977499 553889676 /nfs/dbraw/zinc/88/96/76/553889676.db2.gz GSGVRKDVFKMHGR-BKUYFWCQSA-N -1 0 494.414 4.996 50 10 JJCARM COC(=O)c1ccc(-n2c(C)cc(C=C3C(=O)[N-]C(=S)N(c4ccc(F)cc4)C3=O)c2C)c(C)c1 ZINC000000980528 553890750 /nfs/dbraw/zinc/89/07/50/553890750.db2.gz LJWSBTJGKYJNFY-FYJGNVAPSA-N -1 0 491.544 5.000 50 10 JJCARM O=C([O-])CN1C(=O)/C(=C\c2cc(Br)ccc2OCc2ccc(Cl)cc2)SC1=S ZINC000002119617 554054705 /nfs/dbraw/zinc/05/47/05/554054705.db2.gz MLYJQALAWVQLEE-LZYBPNLTSA-N -1 0 498.807 4.967 50 10 JJCARM COc1cc(/C=C2/SC(=S)N(c3cccc(C(F)(F)F)c3)C2=O)ccc1OCC(=O)[O-] ZINC000002119809 554055082 /nfs/dbraw/zinc/05/50/82/554055082.db2.gz VYKVUKXEWUALQJ-LZYBPNLTSA-N -1 0 469.462 4.583 50 10 JJCARM O=C1[N-]C(=O)N(c2ccc(F)cc2)C(=O)/C1=C\c1cccn1CCOc1cc(Cl)ccc1Cl ZINC000002212722 554096034 /nfs/dbraw/zinc/09/60/34/554096034.db2.gz JRPDTQVWFFUDKZ-AQTBWJFISA-N -1 0 488.302 4.679 50 10 JJCARM Cc1cc(/C=C2/C(=O)[N-]C(=O)N(c3ccc(F)cc3)C2=O)c(C)n1-c1ccc(Br)cc1 ZINC000002213900 554096756 /nfs/dbraw/zinc/09/67/56/554096756.db2.gz JRPJPLHAWGNDRN-NDENLUEZSA-N -1 0 482.309 4.662 50 10 JJCARM Cc1cccc(Cn2cc(/C=C3/C(=O)[N-]C(=O)N(c4ccc(F)cc4)C3=O)c3ccccc32)c1 ZINC000002222832 554101877 /nfs/dbraw/zinc/10/18/77/554101877.db2.gz XMPKANNDDJYGIC-UCQKPKSFSA-N -1 0 453.473 4.804 50 10 JJCARM Cc1ccc(C)c(OCCCn2cc(/C=C3/C(=O)[N-]C(=O)N(Cc4ccco4)C3=O)c3ccccc32)c1 ZINC000002263534 554123437 /nfs/dbraw/zinc/12/34/37/554123437.db2.gz ADUMAFPZQYXZDU-JLPGSUDCSA-N -1 0 497.551 4.982 50 10 JJCARM COc1cc(S(=O)(=O)Nc2ccccc2C)ccc1N=Cc1c(C)[n-]n(-c2ccc(C)cc2)c1=O ZINC000008440246 554591243 /nfs/dbraw/zinc/59/12/43/554591243.db2.gz RFJBNWFBLALGGQ-JWGURIENSA-N -1 0 490.585 4.831 50 10 JJCARM O=C1[N-]C(=O)N(c2ccc(Cl)cc2)C(=O)C1=Cc1cccn1-c1ccc(Br)cc1 ZINC000008738491 554640060 /nfs/dbraw/zinc/64/00/60/554640060.db2.gz VKECTPIVOZKEOF-PDGQHHTCSA-N -1 0 470.710 4.764 50 10 JJCARM CCOC(=O)c1ccc(-n2c(C)cc(C=C3C(=O)[N-]C(=O)N(c4ccc(Cl)cc4)C3=O)c2C)cc1 ZINC000008739239 554640895 /nfs/dbraw/zinc/64/08/95/554640895.db2.gz JYDOPSFZVJNTIA-HYARGMPZSA-N -1 0 491.931 4.795 50 10 JJCARM Cc1cc(C=C2C(=O)[N-]C(=S)N(c3cccc(Br)c3)C2=O)c(C)n1-c1cccnc1 ZINC000008743505 554646180 /nfs/dbraw/zinc/64/61/80/554646180.db2.gz UDKLCDPQEKSSHM-VXLYETTFSA-N -1 0 481.375 4.923 50 10 JJCARM CC[C@@H](C(=O)[O-])N1C(=O)/C(=C\c2ccc(-c3ccc(Br)cc3)o2)SC1=S ZINC000008763404 554663429 /nfs/dbraw/zinc/66/34/29/554663429.db2.gz XCTMUWMKPHBVIO-NCPSJORJSA-N -1 0 452.351 4.774 50 10 JJCARM Cc1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccc(-c4cc([N+](=O)[O-])ccc4Cl)o3)C2=O)cc1 ZINC000008768535 554669122 /nfs/dbraw/zinc/66/91/22/554669122.db2.gz OXFLBOCUBPKVKD-GZTJUZNOSA-N -1 0 451.822 4.687 50 10 JJCARM Cc1ccc(-c2ccc(/C=C3/SC(=S)N([C@@H](CC(C)C)C(=O)[O-])C3=O)o2)cc1[N+](=O)[O-] ZINC000008818993 554703469 /nfs/dbraw/zinc/70/34/69/554703469.db2.gz NGRCXIWBISUIHZ-HKJBKDEOSA-N -1 0 460.533 4.864 50 10 JJCARM Cc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(C)cc3)C2=O)c(C)n1-c1ccc(Br)cc1 ZINC000008990088 554851802 /nfs/dbraw/zinc/85/18/02/554851802.db2.gz HACHFKWORIJIAH-BKUYFWCQSA-N -1 0 478.346 4.831 50 10 JJCARM Cc1ccc(OCCn2cc(/C=C3\C(=O)[N-]C(=O)N(Cc4ccccc4)C3=O)c3ccccc32)cc1 ZINC000009113852 554900899 /nfs/dbraw/zinc/90/08/99/554900899.db2.gz FQORYKUFRSSUFQ-KOEQRZSOSA-N -1 0 479.536 4.691 50 10 JJCARM Cc1cc(/C=C2/C(=O)[N-]C(=S)N(c3cccc(C)c3)C2=O)c(C)n1-c1ccc2ncccc2c1 ZINC000009311818 555088284 /nfs/dbraw/zinc/08/82/84/555088284.db2.gz BAOXLOBYGHEPOF-HAHDFKILSA-N -1 0 466.566 4.782 50 10 JJCARM O=c1oc2ccc(Br)cc2cc1-c1csc([N-]S(=O)(=O)c2ccc(Cl)nc2)n1 ZINC000009468761 555249204 /nfs/dbraw/zinc/24/92/04/555249204.db2.gz FMVCNUZPYOUMAO-UHFFFAOYSA-N -1 0 498.767 4.528 50 10 JJCARM COc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(CCCC(=O)[O-])C2=O)cc1 ZINC000013343548 555376645 /nfs/dbraw/zinc/37/66/45/555376645.db2.gz FNNBILABLKSZJQ-ZHZULCJRSA-N -1 0 479.583 4.614 50 10 JJCARM Cc1ccc(C)c(-c2nn(-c3ccccc3)cc2/C=C2/SC(=S)N(CCC(=O)[O-])C2=O)c1 ZINC000019912581 555538841 /nfs/dbraw/zinc/53/88/41/555538841.db2.gz XORJVFUSEWASLO-DEDYPNTBSA-N -1 0 463.584 4.832 50 10 JJCARM CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2/SC(=S)N(CCC(=O)[O-])C2=O)cc1C ZINC000019912577 555538913 /nfs/dbraw/zinc/53/89/13/555538913.db2.gz PUYYKYHFODSMQI-KGENOOAVSA-N -1 0 493.610 4.922 50 10 JJCARM O=C1[C@@H]2ON(c3ccccc3)[C@@H](c3cc(Cl)cc(Cl)c3[O-])[C@H]2C(=O)N1c1ccc(F)cc1 ZINC000013787921 555619736 /nfs/dbraw/zinc/61/97/36/555619736.db2.gz GOSURHXZEBZUIP-SVFBPWRDSA-N -1 0 473.287 4.889 50 10 JJCARM Cc1cc(C=C2C(=O)[N-]C(=O)N(c3ccccc3)C2=O)c(C)n1-c1ccc(Br)cc1 ZINC000013799460 555620415 /nfs/dbraw/zinc/62/04/15/555620415.db2.gz NCOYYBYDDHHXDN-DEDYPNTBSA-N -1 0 464.319 4.727 50 10 JJCARM CCOC(=O)c1cc(-c2ccc(/C=C3/C(=O)[N-]N(c4ccc(C)c(C)c4)C3=O)o2)ccc1Cl ZINC000013810514 555625836 /nfs/dbraw/zinc/62/58/36/555625836.db2.gz MEZMZMVPNZEBJX-MOSHPQCFSA-N -1 0 464.905 4.855 50 10 JJCARM COC(=O)c1ccc(-c2ccc(C=C3C(=O)[N-]C(=O)N(c4ccc(Cl)cc4)C3=O)o2)cc1 ZINC000013940804 555651798 /nfs/dbraw/zinc/65/17/98/555651798.db2.gz NBBZVBFGQJAQKQ-LDADJPATSA-N -1 0 450.834 4.893 50 10 JJCARM O=C([O-])[C@H](Cc1ccccc1)N1C(=O)/C(=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)SC1=S ZINC000010232827 555657509 /nfs/dbraw/zinc/65/75/09/555657509.db2.gz FNNWTXLCUPCRNR-YNGKYYQNSA-N -1 0 480.523 4.752 50 10 JJCARM COc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cccn3-c3ccc([N+](=O)[O-])cc3)C2=O)cc1Cl ZINC000020210257 555702873 /nfs/dbraw/zinc/70/28/73/555702873.db2.gz YWCNQMUUTZJOEM-BOPFTXTBSA-N -1 0 466.837 4.554 50 10 JJCARM CC(=C\c1ccccc1)/C=C1\SC(=S)N(CCC(=O)Nc2ccc(C(=O)[O-])cc2)C1=O ZINC000012017085 555884975 /nfs/dbraw/zinc/88/49/75/555884975.db2.gz DKCHGTLMMWWRBC-FQHLDWHWSA-N -1 0 452.557 4.561 50 10 JJCARM N=C1/C(=C/c2ccc(-c3ccc(C(=O)[O-])cc3)o2)C(=O)N=C2SC(Cc3ccccc3)=NN21 ZINC000015837961 556021302 /nfs/dbraw/zinc/02/13/02/556021302.db2.gz XSQFSOZYVKTUAK-LCQIMXFNSA-N -1 0 456.483 4.507 50 10 JJCARM CCOc1cc(/C=C2\C(=O)N(c3ccccc3Cl)N=C2C)c(Br)cc1OCC(=O)[O-] ZINC000015930831 556070109 /nfs/dbraw/zinc/07/01/09/556070109.db2.gz DALYITIKOFITFF-ZSOIEALJSA-N -1 0 493.741 4.771 50 10 JJCARM CCc1ccc(/C=C2/SC(=S)N(CCCC(=O)Nc3ccccc3C(=O)[O-])C2=O)cc1 ZINC000015987945 556101568 /nfs/dbraw/zinc/10/15/68/556101568.db2.gz VWZDTZHYRYPGHC-XMHGGMMESA-N -1 0 454.573 4.567 50 10 JJCARM Cc1cc(/C=C2/C(=O)[N-]C(=O)N(Cc3ccco3)C2=O)c(C)n1-c1cc(Cl)cc(Cl)c1 ZINC000018190201 556300903 /nfs/dbraw/zinc/30/09/03/556300903.db2.gz WVBLJRAWJGSCSO-GXHLCREISA-N -1 0 458.301 4.656 50 10 JJCARM COc1ccc(N2CCN(Cc3c([O-])ccc4c(=O)c(-c5ccccc5OC)coc43)CC2)cc1 ZINC000032501381 556437005 /nfs/dbraw/zinc/43/70/05/556437005.db2.gz UJWNYNSVQAKYMK-UHFFFAOYSA-N -1 0 472.541 4.505 50 10 JJCARM CCCCOc1ccc(/C=C2/SC(=S)N([C@@H](C(=O)[O-])c3ccccc3)C2=O)cc1OC ZINC000032694352 556471770 /nfs/dbraw/zinc/47/17/70/556471770.db2.gz JOOGOCQNYYHEDO-IAERKFLBSA-N -1 0 457.573 4.901 50 10 JJCARM O=C1[N-]C(=O)N(c2cccc(Cl)c2)C(=O)C1=Cc1ccc(Sc2nc3ccccc3[nH]2)o1 ZINC000008683369 562951834 /nfs/dbraw/zinc/95/18/34/562951834.db2.gz URAZTGNIHXNUKK-PTNGSMBKSA-N -1 0 464.890 4.831 50 10 JJCARM O=C([O-])[C@H](Cc1ccccc1)N1C(=O)/C(=C/c2ccc(-c3ccccc3F)o2)SC1=S ZINC000054360597 569590044 /nfs/dbraw/zinc/59/00/44/569590044.db2.gz CWZJJRBDCJRELL-YNGKYYQNSA-N -1 0 453.516 4.983 50 10 JJCARM Cc1ccc(-c2nn(-c3ccccc3)cc2/C=C2/SC(=S)N(CCCC(=O)[O-])C2=O)cc1 ZINC000033339643 569624921 /nfs/dbraw/zinc/62/49/21/569624921.db2.gz SOGLXZHVDWMTGF-XSFVSMFZSA-N -1 0 463.584 4.914 50 10 JJCARM CCOc1cc(/C=C2/C(=O)[N-]N(c3ccccc3)C2=O)ccc1OCCOc1cc(C)cc(C)c1 ZINC000034688066 569645578 /nfs/dbraw/zinc/64/55/78/569645578.db2.gz BWZTXIXUIWFNQP-ULJHMMPZSA-N -1 0 472.541 4.621 50 10 JJCARM O=C1C[C@@H](c2ccc(O)c(Cl)c2)c2c(c(O)c(=O)c3c([O-])cc(-c4ccccc4)oc2-3)O1 ZINC000096115030 569734025 /nfs/dbraw/zinc/73/40/25/569734025.db2.gz LZPZNFZWCPSHGY-ZDUSSCGKSA-N -1 0 450.830 4.671 50 10 biogenic JJCARM O=c1cc(-c2ccc(O)c(O)c2)oc2c1c([O-])cc1c2[C@H](c2ccc3ncccc3c2)CC(=O)O1 ZINC000096116176 569735065 /nfs/dbraw/zinc/73/50/65/569735065.db2.gz IWUKCGVQEQINAQ-INIZCTEOSA-N -1 0 467.433 4.566 50 10 biogenic JJCARM O=c1cc(-c2ccc(O)c(O)c2)oc2c1c([O-])cc1c2[C@@H](c2ccc3ncccc3c2)CC(=O)O1 ZINC000096116177 569735082 /nfs/dbraw/zinc/73/50/82/569735082.db2.gz IWUKCGVQEQINAQ-MRXNPFEDSA-N -1 0 467.433 4.566 50 10 biogenic JJCARM COC(=O)C[C@@H](c1ccc(OC)c(Cl)c1)c1c(=O)c(O)c([O-])c2c(O)cc(-c3ccccc3)oc1-2 ZINC000096221143 569738691 /nfs/dbraw/zinc/73/86/91/569738691.db2.gz XZZWBWLFUWRLLB-HNNXBMFYSA-N -1 0 496.899 4.934 50 10 biogenic JJCARM CCOC(=O)C(=C(C)NCc1ccccc1)c1c(O)cc(Br)c([O-])c1Br ZINC000100205330 569755392 /nfs/dbraw/zinc/75/53/92/569755392.db2.gz DQJTVJPRMLVSTP-RVDMUPIBSA-N -1 0 485.172 4.707 50 10 JJCARM COC(=O)c1ccc(N=C(C)c2c(=O)n(-c3nc4ccccc4s3)[n-]c2C(F)(F)F)cc1 ZINC000100280773 569756739 /nfs/dbraw/zinc/75/67/39/569756739.db2.gz MYMIVTGCQRRSBM-LFIBNONCSA-N -1 0 460.437 4.734 50 10 JJCARM Cc1cc(Br)ccc1N1C(=O)/C(=C\c2cccn2-c2ccc(F)cc2)C(=O)[N-]C1=S ZINC000100310865 569757301 /nfs/dbraw/zinc/75/73/01/569757301.db2.gz WKAZZKJQNAASCB-PDGQHHTCSA-N -1 0 484.350 4.519 50 10 JJCARM Cc1[n-]n(-c2ccc(Br)cc2)c(=O)c1C=Nc1ccc2c3c1cccc3C(=O)N(C)C2=O ZINC000101113973 569783398 /nfs/dbraw/zinc/78/33/98/569783398.db2.gz HIGGDQSQDHUKBE-XDHOZWIPSA-N -1 0 489.329 4.547 50 10 JJCARM COc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(Cl)c(Cl)c3)C2=O)cc(Br)c1O ZINC000038168610 569799772 /nfs/dbraw/zinc/79/97/72/569799772.db2.gz HGUOERVZZSOWQC-WMZJFQQLSA-N -1 0 486.105 4.977 50 10 JJCARM Cc1ccccc1N1C(=O)[C@@H]2ON(c3ccccc3)[C@H](c3cc(Br)ccc3O)[C@@H]2C1=O ZINC000230008445 570043386 /nfs/dbraw/zinc/04/33/86/570043386.db2.gz HSDWLWOJDSTNLY-BHDDXSALSA-N -1 0 479.330 4.514 50 10 JJCARM Cc1ccccc1N1OC2=C([O-])N(c3ccc(Cl)cc3)C(=O)[C@H]2[C@H]1c1ccc(N(C)C)cc1 ZINC000238900764 570047546 /nfs/dbraw/zinc/04/75/46/570047546.db2.gz JUCJQPXQYLYHBW-VXNXHJTFSA-N -1 0 461.949 4.766 50 10 JJCARM COc1cc(/C=C2/C(=O)[N-]N(c3ccc(F)cc3)C2=O)ccc1OCc1ccc(Cl)cc1 ZINC000001011732 194002899 /nfs/dbraw/zinc/00/28/99/194002899.db2.gz MFLWQXIXHSHUSH-NDENLUEZSA-N -1 0 452.869 4.528 50 10 JJCARM Cc1c(Cl)cccc1N1C(=O)/C(=C/c2c[nH]c3ccc(Br)cc23)C(=O)[N-]C1=S ZINC000001135765 194041846 /nfs/dbraw/zinc/04/18/46/194041846.db2.gz ONKCJGWBOSTKME-VGOFMYFVSA-N -1 0 474.767 4.724 50 10 JJCARM Cc1ccc(CN2c3ccccc3/C(=C3/SC(=S)N(CCCCCC(=O)[O-])C3=O)C2=O)cc1 ZINC000001769377 194135907 /nfs/dbraw/zinc/13/59/07/194135907.db2.gz OWIKFVWDGAKKPX-DQRAZIAOSA-N -1 0 480.611 4.758 50 10 JJCARM O=C([O-])c1cccc(NC(=O)CCCN2C(=O)/C(=C/c3ccccc3Cl)SC2=S)c1 ZINC000001818878 194145971 /nfs/dbraw/zinc/14/59/71/194145971.db2.gz TYYWMUXBHFUOLK-ATVHPVEESA-N -1 0 460.964 4.658 50 10 JJCARM CCCOc1c(Cl)cc(C=C2C(=O)[N-]C(=O)N(c3cccc([N+](=O)[O-])c3)C2=O)cc1OC ZINC000002968706 194186660 /nfs/dbraw/zinc/18/66/60/194186660.db2.gz AESLUGAGVAECHZ-OVCLIPMQSA-N -1 0 459.842 4.552 50 10 JJCARM O=C1N[C@@H](c2cc(Br)cc(Br)c2[O-])Nc2sc3c(c21)CCCC3 ZINC000003186517 194236084 /nfs/dbraw/zinc/23/60/84/194236084.db2.gz ZBCRDGBHAOHKGC-CQSZACIVSA-N -1 0 458.175 4.712 50 10 JJCARM COC(=O)c1ccccc1N1C(=O)/C(=C/c2ccc(-c3ccc(C(=O)[O-])cc3)o2)SC1=S ZINC000009235524 194621640 /nfs/dbraw/zinc/62/16/40/194621640.db2.gz HTXGQXFYYNUWKG-XDHOZWIPSA-N -1 0 465.508 4.837 50 10 JJCARM CCOc1ccc(N2C(=O)/C(=C\c3cc(C)n(-c4ccc(Cl)cc4)c3C)C(=O)[N-]C2=S)cc1 ZINC000009425275 194767145 /nfs/dbraw/zinc/76/71/45/194767145.db2.gz JUIKIBUXGHPOLX-HMAPJEAMSA-N -1 0 479.989 4.978 50 10 JJCARM Cc1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccc(-c4ccc(Cl)cc4[N+](=O)[O-])o3)C2=O)cc1C ZINC000009891797 195015257 /nfs/dbraw/zinc/01/52/57/195015257.db2.gz RCAWZUSJBOESMI-WQRHYEAKSA-N -1 0 465.849 4.791 50 10 JJCARM O=C1[N-]C(=O)N(Cc2ccccc2)C(=O)/C1=C\c1cn(CCOc2ccccc2F)c2ccccc12 ZINC000012630363 195062401 /nfs/dbraw/zinc/06/24/01/195062401.db2.gz LAVMDAUJILLFCX-JWGURIENSA-N -1 0 483.499 4.521 50 10 JJCARM CCOc1cc(/C=C2\C(=O)[N-]C(=O)N(C3CCCCC3)C2=O)ccc1OCc1ccccc1F ZINC000012868163 195162513 /nfs/dbraw/zinc/16/25/13/195162513.db2.gz NKZILFSWQOZCHC-XSFVSMFZSA-N -1 0 466.509 4.598 50 10 JJCARM CC(=C\c1ccccc1)/C=C1/SC(=S)N(CCC(=O)Nc2cccc(C(=O)[O-])c2)C1=O ZINC000033373220 519348814 /nfs/dbraw/zinc/34/88/14/519348814.db2.gz QKKNIVQCIBWDPQ-CAOIWOLBSA-N -1 0 452.557 4.561 50 10 JJCARM CCOc1c(Cl)cc(/C=C2\C(=O)[N-]C(=O)N(c3cccc(Br)c3)C2=O)cc1Cl ZINC000001186523 520592667 /nfs/dbraw/zinc/59/26/67/520592667.db2.gz IQASKLKSWGSKKS-AWNIVKPZSA-N -1 0 484.133 4.821 50 10 JJCARM CCOc1cc(C=C2C(=O)[N-]C(=O)N(c3ccccc3)C2=O)ccc1OCC(=O)Nc1ccccc1 ZINC000016246720 520622573 /nfs/dbraw/zinc/62/25/73/520622573.db2.gz KHGDSSGDJTYLHZ-RCCKNPSSSA-N -1 0 485.496 4.610 50 10 JJCARM CCOc1ccccc1N1CCN(Cc2cc(Br)cc(Br)c2[O-])CC1 ZINC000016662930 521519068 /nfs/dbraw/zinc/51/90/68/521519068.db2.gz VZLUJMKSSCKKGL-UHFFFAOYSA-N -1 0 470.205 4.638 50 10 JJCARM COc1cc(/C=C2\SC(=S)N(CCC(=O)[O-])C2=O)ccc1OCc1ccc(Cl)cc1 ZINC000013343411 521974418 /nfs/dbraw/zinc/97/44/18/521974418.db2.gz HDCGSMFWHXPGPY-WQRHYEAKSA-N -1 0 463.964 4.604 50 10 JJCARM COc1cc(/C=C2\SC(=S)N(c3ccc(Cl)cc3Cl)C2=O)ccc1OCC(=O)[O-] ZINC000016193386 521976112 /nfs/dbraw/zinc/97/61/12/521976112.db2.gz FREATLCQFIGACA-APSNUPSMSA-N -1 0 470.355 4.871 50 10 JJCARM CC[C@@H](C)Oc1ccc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(C)cc3)C2=O)cc1Br ZINC000001153331 522260648 /nfs/dbraw/zinc/26/06/48/522260648.db2.gz AFTSMAGAGWSXRW-SWEABUAFSA-N -1 0 457.324 4.601 50 10 JJCARM COc1ccc(-c2ccc(/C=C3/SC(=S)N([C@@H](C(=O)[O-])c4ccccc4)C3=O)o2)cc1 ZINC000016694890 523126575 /nfs/dbraw/zinc/12/65/75/523126575.db2.gz DBLDZGGKSJHESJ-UMSHPIDHSA-N -1 0 451.525 4.982 50 10 JJCARM COc1ccc(-c2coc3c(ccc([O-])c3CN3CCN(c4ccc(OC)cc4)CC3)c2=O)cc1 ZINC000041585804 523156866 /nfs/dbraw/zinc/15/68/66/523156866.db2.gz FKMBUNLLRXKLIT-UHFFFAOYSA-N -1 0 472.541 4.505 50 10 JJCARM COc1ccc(C=C2C(=O)[N-]C(=O)N(c3cc(OC)c(Cl)cc3OC)C2=O)cc1Cl ZINC000033398419 523416302 /nfs/dbraw/zinc/41/63/02/523416302.db2.gz UCBUNJPAZKENKV-WDZFZDKYSA-N -1 0 451.262 4.526 50 10 JJCARM COc1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccc(-c4ccc(OC(F)(F)F)cc4)o3)C2=O)cc1 ZINC000012420769 524391398 /nfs/dbraw/zinc/39/13/98/524391398.db2.gz FPSXVMUIDKLXGA-LDADJPATSA-N -1 0 472.375 4.520 50 10 JJCARM COc1ccc(N2CCN(c3cc(C(=O)[O-])c4cc(NC(=O)c5ccc(C)cc5)ccc4n3)CC2)cc1 ZINC000033260597 524433559 /nfs/dbraw/zinc/43/35/59/524433559.db2.gz ODIHLFJUNBCNBP-UHFFFAOYSA-N -1 0 496.567 4.829 50 10 JJCARM COc1ccc(N2CCN(c3cc(C(=O)[O-])c4cc(NC(=O)c5ccccc5)ccc4n3)CC2)cc1 ZINC000033260810 524435064 /nfs/dbraw/zinc/43/50/64/524435064.db2.gz XVUHZSBKJVDUCE-UHFFFAOYSA-N -1 0 482.540 4.521 50 10 JJCARM [O-]c1c(Br)cc(Br)cc1CN1CCN(c2ccc(Cl)cc2)CC1 ZINC000016662879 526324830 /nfs/dbraw/zinc/32/48/30/526324830.db2.gz RRKWDVLIPHACLC-UHFFFAOYSA-N -1 0 460.597 4.893 50 10 JJCARM O=C([O-])c1ccc(N2N=C(C(F)(F)F)/C(=C\c3ccc(-c4cccc([N+](=O)[O-])c4)o3)C2=O)cc1 ZINC000030822642 526375527 /nfs/dbraw/zinc/37/55/27/526375527.db2.gz YBVPVAHZFNYFRE-GZTJUZNOSA-N -1 0 471.347 4.902 50 10 JJCARM O=C1[N-]C(=O)N(c2ccc([N+](=O)[O-])cc2)C(=O)C1=Cc1ccc(OCc2ccccc2F)cc1 ZINC000016156432 527045961 /nfs/dbraw/zinc/04/59/61/527045961.db2.gz YVUURMPJESQIFD-DEDYPNTBSA-N -1 0 461.405 4.820 50 10 JJCARM O=C([O-])[C@@H](Cc1ccccc1)N1C(=O)/C(=C\c2ccc(-c3ccccc3[N+](=O)[O-])o2)SC1=S ZINC000012273969 527648046 /nfs/dbraw/zinc/64/80/46/527648046.db2.gz DXTUISJJJQVOHB-JZQBQCRLSA-N -1 0 480.523 4.752 50 10 JJCARM CCOc1cc(/C=C2\C(=O)[N-]N(c3ccccc3)C2=O)ccc1OCc1c(F)cccc1Cl ZINC000000666022 553742259 /nfs/dbraw/zinc/74/22/59/553742259.db2.gz ZJXJXFWYXJFVBU-QGOAFFKASA-N -1 0 466.896 4.918 50 10 JJCARM O=C1[N-]C(=O)N(c2ccc3c(c2)OCO3)C(=O)C1=Cc1cn(Cc2ccccc2)c2ccccc12 ZINC000001174057 553924389 /nfs/dbraw/zinc/92/43/89/553924389.db2.gz CFQBOPNVOBWKLF-CIAFOILYSA-N -1 0 465.465 4.925 50 10 JJCARM Cc1ccc(NC(=O)CN2C(=O)S/C(=C\c3ccc(-c4cccc(C(=O)[O-])c4C)o3)C2=O)cc1 ZINC000002141803 554064159 /nfs/dbraw/zinc/06/41/59/554064159.db2.gz GZRJCYVPKHGRLM-MTJSOVHGSA-N -1 0 476.510 4.937 50 10 JJCARM Cc1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccc(-c4ccc([N+](=O)[O-])cc4Cl)o3)C2=O)cc1 ZINC000002302208 554140060 /nfs/dbraw/zinc/14/00/60/554140060.db2.gz YWZMKMVFPOMIIB-GZTJUZNOSA-N -1 0 451.822 4.687 50 10 JJCARM CC[C@H](C(=O)[O-])N1C(=O)/C(=C/c2ccc(OCc3ccccc3Cl)c(OC)c2)SC1=S ZINC000002700950 554294019 /nfs/dbraw/zinc/29/40/19/554294019.db2.gz WCTKFJMLDONRNI-VXIUPONVSA-N -1 0 477.991 4.992 50 10 JJCARM CC(C)OC(=O)C(=C([O-])C(F)(F)F)c1cc(NS(=O)(=O)c2ccccc2)c2ccccc2c1O ZINC000006214558 554520028 /nfs/dbraw/zinc/52/00/28/554520028.db2.gz KQXMXHNWINRMCO-IBGZPJMESA-N -1 0 495.475 4.513 50 10 JJCARM CSCC[C@@H](C(=O)[O-])N1C(=O)/C(=C\c2ccc(-c3ccc(C)c([N+](=O)[O-])c3)o2)SC1=S ZINC000008818958 554703345 /nfs/dbraw/zinc/70/33/45/554703345.db2.gz FCFQEKUGYQSJEK-FBJMNJBLSA-N -1 0 478.573 4.571 50 10 JJCARM COc1cc(/C=C2\C(=O)[N-]N(c3ccccc3)C2=O)cc(Br)c1OCc1ccc(F)cc1 ZINC000008861573 554758696 /nfs/dbraw/zinc/75/86/96/554758696.db2.gz PLRJGXRRGBJLPV-YBFXNURJSA-N -1 0 497.320 4.637 50 10 JJCARM Cc1cc(C=C2C(=O)[N-]C(=S)N(c3ccc(C)cc3)C2=O)c(C)n1-c1ccc([N+](=O)[O-])cc1 ZINC000009046664 554870756 /nfs/dbraw/zinc/87/07/56/554870756.db2.gz DUISTVSWODOTSU-BKUYFWCQSA-N -1 0 460.515 4.553 50 10 JJCARM Cc1ccc(N2C(=O)/C(=C/c3ccc(-c4ccc([N+](=O)[O-])cc4Cl)o3)C(=O)[N-]C2=S)cc1 ZINC000009295817 555072128 /nfs/dbraw/zinc/07/21/28/555072128.db2.gz WUTPSQBDOACIRO-GZTJUZNOSA-N -1 0 467.890 4.648 50 10 JJCARM COc1ccc(OC)c(N2C(=O)/C(=C\c3cn(Cc4ccccc4)c4ccccc34)C(=O)[N-]C2=S)c1 ZINC000009327369 555097467 /nfs/dbraw/zinc/09/74/67/555097467.db2.gz HCMBWEPPQOBCTC-HMAPJEAMSA-N -1 0 497.576 4.538 50 10 JJCARM Cc1cccc(N2C(=O)/C(=C\c3cn(Cc4ccccc4)c4ccccc34)C(=O)[N-]C2=S)c1 ZINC000009335008 555102508 /nfs/dbraw/zinc/10/25/08/555102508.db2.gz GCQAIKLAUPIXAH-HAHDFKILSA-N -1 0 451.551 4.829 50 10 JJCARM Cc1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccc4c(c3)CCN4Cc3ccccc3Cl)C2=O)cc1 ZINC000009453366 555224806 /nfs/dbraw/zinc/22/48/06/555224806.db2.gz JVESXRGYASTOHC-JCMHNJIXSA-N -1 0 471.944 4.878 50 10 JJCARM Cc1cccc(N2CCN(C(=O)c3c[n-]n4c3nc(C)c(Cc3ccccc3Cl)c4=O)C[C@H]2C)c1 ZINC000009490865 555267048 /nfs/dbraw/zinc/26/70/48/555267048.db2.gz DSHRRKGXQCRFGC-GOSISDBHSA-N -1 0 490.007 4.647 50 10 JJCARM Cc1ccccc1OCCCn1cc(/C=C2/C(=O)[N-]C(=O)N(Cc3ccco3)C2=O)c2ccccc21 ZINC000009678627 555402812 /nfs/dbraw/zinc/40/28/12/555402812.db2.gz PJRDSTJLCGLSIV-KQWNVCNZSA-N -1 0 483.524 4.674 50 10 JJCARM O=C1[N-]C(=O)N(Cc2ccco2)C(=O)/C1=C/c1cn(Cc2ccc(Cl)cc2)c2ccccc12 ZINC000013536976 555488683 /nfs/dbraw/zinc/48/86/83/555488683.db2.gz ZNBMWPYADCBZSN-CIAFOILYSA-N -1 0 459.889 4.598 50 10 JJCARM COc1cc(S(=O)(=O)Nc2ccccc2)ccc1N=Cc1c(C)[n-]n(-c2ccc(Cl)cc2)c1=O ZINC000013575898 555514854 /nfs/dbraw/zinc/51/48/54/555514854.db2.gz HECOLHIBBZRRTH-QNGOZBTKSA-N -1 0 496.976 4.868 50 10 JJCARM COc1ccccc1OCCn1cc(/C=C2/C(=O)[N-]C(=O)N(c3ccc(F)cc3)C2=O)c2ccccc21 ZINC000013661094 555556588 /nfs/dbraw/zinc/55/65/88/555556588.db2.gz FUJFUFDVHKCLMV-JWGURIENSA-N -1 0 499.498 4.534 50 10 JJCARM COc1ccc(S(=O)(=O)[N-]c2ccc(Cl)cc2C(=O)c2ccccc2)cc1C(=O)N1CCCC1 ZINC000013856394 555634726 /nfs/dbraw/zinc/63/47/26/555634726.db2.gz UKRAKPDSXLCUBC-UHFFFAOYSA-N -1 0 498.988 4.616 50 10 JJCARM CCOc1cc(/C=C2/C(=O)N(c3ccc(C(=O)[O-])cc3)N=C2C)ccc1OC(=O)c1ccccc1 ZINC000013914041 555646115 /nfs/dbraw/zinc/64/61/15/555646115.db2.gz DDSXUOGVNAWSAY-PXLXIMEGSA-N -1 0 470.481 4.809 50 10 JJCARM Cc1ccc(C2=NN3C(=NC(=O)/C(=C\c4ccc(-c5ccc(C(=O)[O-])cc5)o4)C3=N)S2)cc1 ZINC000013940318 555650515 /nfs/dbraw/zinc/65/05/15/555650515.db2.gz XKESRJUTDWOHDN-QDLOHUEYSA-N -1 0 456.483 4.621 50 10 JJCARM Cc1cc(OCCOc2ccc(/C=C3/C(=O)[N-]C(=O)N(c4ccccc4)C3=O)cc2)ccc1Cl ZINC000013940854 555652164 /nfs/dbraw/zinc/65/21/64/555652164.db2.gz LFDONLAMOIDFNS-JWGURIENSA-N -1 0 476.916 4.773 50 10 JJCARM O=C([O-])[C@@H](Cc1ccccc1)N1C(=O)/C(=C/c2ccc(-c3cccc([N+](=O)[O-])c3)o2)SC1=S ZINC000010232824 555657503 /nfs/dbraw/zinc/65/75/03/555657503.db2.gz NZIYOTQDTWFMTF-RXWSAZGZSA-N -1 0 480.523 4.752 50 10 JJCARM COc1cc([N+](=O)[O-])ccc1-n1cccc1C=C1C(=O)[N-]C(=O)N(c2ccc(C)c(Cl)c2)C1=O ZINC000020210245 555702868 /nfs/dbraw/zinc/70/28/68/555702868.db2.gz CZTQIITVUHTTTP-YVLHZVERSA-N -1 0 480.864 4.863 50 10 JJCARM CCOc1ccc(-c2ccc(C=C3C(=O)[N-]C(=O)N(c4ccc(OC)cc4)C3=O)o2)c([N+](=O)[O-])c1 ZINC000020238505 555732231 /nfs/dbraw/zinc/73/22/31/555732231.db2.gz IWZIGXRGUNRLAK-UNOMPAQXSA-N -1 0 477.429 4.769 50 10 JJCARM CCOc1ccc(-c2ccc(C=C3C(=O)[N-]C(=O)N(c4ccc(F)cc4)C3=O)o2)c([N+](=O)[O-])c1 ZINC000020238568 555732512 /nfs/dbraw/zinc/73/25/12/555732512.db2.gz ZETIJNYGVITOPD-WQRHYEAKSA-N -1 0 465.393 4.899 50 10 JJCARM CCc1cccc(C)c1-n1c(C)cc(/C=C2/C(=O)[N-]C(=S)N(c3ccc(F)cc3)C2=O)c1C ZINC000015012842 555854725 /nfs/dbraw/zinc/85/47/25/555854725.db2.gz HDEHUPZQRFLIMX-HMAPJEAMSA-N -1 0 461.562 4.935 50 10 JJCARM CC(=C\c1ccccc1)/C=C1\SC(=S)N(CCC(=O)Nc2cccc(C(=O)[O-])c2)C1=O ZINC000012017082 555884841 /nfs/dbraw/zinc/88/48/41/555884841.db2.gz QKKNIVQCIBWDPQ-JGEPBQDUSA-N -1 0 452.557 4.561 50 10 JJCARM CCOc1cc(/C=C2/C(=O)[N-]C(=O)N(c3ccc(CC)cc3)C2=O)ccc1OCc1ccccc1 ZINC000022310384 555920043 /nfs/dbraw/zinc/92/00/43/555920043.db2.gz VCFJRYQLIPUROH-KQWNVCNZSA-N -1 0 470.525 4.893 50 10 JJCARM CC[C@@H](C)Oc1ccc(/C=C2/C(=O)[N-]C(=S)N(c3ccc(F)cc3)C2=O)cc1Br ZINC000012342308 555954860 /nfs/dbraw/zinc/95/48/60/555954860.db2.gz FGGGUNMYRWFCLJ-YUSFRKCESA-N -1 0 477.355 4.597 50 10 JJCARM CCc1cccc(C)c1-n1c(C)cc(/C=C2/C(=O)[N-]C(=S)N(c3ccc(OC)cc3)C2=O)c1C ZINC000012363109 555958660 /nfs/dbraw/zinc/95/86/60/555958660.db2.gz AYAJAFOCFVIILT-HAHDFKILSA-N -1 0 473.598 4.805 50 10 JJCARM CCOc1ccc([N-]S(=O)(=O)c2cc(C(=O)N[C@@H](C)c3ccccc3O)ccc2Cl)cc1 ZINC000012526359 555994780 /nfs/dbraw/zinc/99/47/80/555994780.db2.gz JNQFDUVDHCLQJX-HNNXBMFYSA-N -1 0 474.966 4.736 50 10 JJCARM C[C@H]1CCc2c(sc3c2C(=O)N[C@H](c2cc(Br)c([O-])c(Br)c2O)N3)C1 ZINC000017086069 556216156 /nfs/dbraw/zinc/21/61/56/556216156.db2.gz LTHSJUQMUMNPNL-XHLQUELWSA-N -1 0 488.201 4.663 50 10 JJCARM Cc1c(C(=O)[O-])cccc1-c1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(F)cc3)C2=O)o1 ZINC000017167211 556230337 /nfs/dbraw/zinc/23/03/37/556230337.db2.gz RWPIODBMAVXTEP-JAIQZWGSSA-N -1 0 480.473 4.767 50 10 JJCARM CCc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cccn3CCCOc3ccc(C)cc3)C2=O)cc1 ZINC000017197262 556239007 /nfs/dbraw/zinc/23/90/07/556239007.db2.gz LVYLHSYTDYUVKK-MOHJPFBDSA-N -1 0 457.530 4.699 50 10 JJCARM COc1cc(/C=C2/SC(=S)N(CCC(=O)[O-])C2=O)ccc1OCc1ccccc1Cl ZINC000026771453 556260840 /nfs/dbraw/zinc/26/08/40/556260840.db2.gz OVMOYJYHLHLLTB-WOJGMQOQSA-N -1 0 463.964 4.604 50 10 JJCARM CC(C)[C@@H](C(=O)[O-])N1C(=O)/C(=C\c2ccc(-c3ccc(Cl)cc3[N+](=O)[O-])o2)SC1=S ZINC000013075866 556277852 /nfs/dbraw/zinc/27/78/52/556277852.db2.gz SZFCQBDGJGFGEX-AHQMPEJBSA-N -1 0 466.924 4.819 50 10 JJCARM COC(=O)c1cc(-c2ccc(/C=C3\C(=O)N(c4cccc(C(=O)[O-])c4)N=C3C)o2)ccc1Cl ZINC000027527770 556289229 /nfs/dbraw/zinc/28/92/29/556289229.db2.gz UKJZAMBWHCZOTQ-PDGQHHTCSA-N -1 0 464.861 4.891 50 10 JJCARM CCOc1ccccc1Oc1c(=O)c2ccc([O-])c(CN3CCN(CC)CC3)c2oc1C(F)(F)F ZINC000019793185 556372671 /nfs/dbraw/zinc/37/26/71/556372671.db2.gz ANLGBZMFXQKYCE-UHFFFAOYSA-N -1 0 492.494 4.846 50 10 JJCARM COc1cc(/C=C2/SC(=S)N(CCCC(=O)[O-])C2=O)ccc1OCc1ccc(Cl)cc1 ZINC000032694343 556471735 /nfs/dbraw/zinc/47/17/35/556471735.db2.gz RSOUTWHIVWJWGV-XDHOZWIPSA-N -1 0 477.991 4.994 50 10 JJCARM CCOc1cc(/C=C2/SC(=S)N(CCC(=O)[O-])C2=O)ccc1OCc1ccc(Cl)cc1 ZINC000032694336 556471760 /nfs/dbraw/zinc/47/17/60/556471760.db2.gz HVHAFOFNWIMEKV-XDHOZWIPSA-N -1 0 477.991 4.994 50 10 JJCARM Cc1ccc(/C=C2/SC(=S)N(c3ccc(S(=O)(=O)[N-]c4nccs4)cc3)C2=O)cc1 ZINC000008648180 562948494 /nfs/dbraw/zinc/94/84/94/562948494.db2.gz OUTLVGYJXCIIQR-SFQUDFHCSA-N -1 0 473.626 4.658 50 10 JJCARM O=C(CCCN1C(=O)/C(=C/c2ccccc2Cl)SC1=S)Nc1ccc([N+](=O)[O-])cc1[O-] ZINC000008714030 569596242 /nfs/dbraw/zinc/59/62/42/569596242.db2.gz KPQNYYOFUSPRNY-YVLHZVERSA-N -1 0 477.951 4.574 50 10 JJCARM CCOc1cc(/C=C2/C(=O)[N-]N(c3ccccc3)C2=O)ccc1OCCCOc1ccc(C)cc1 ZINC000035190561 569677959 /nfs/dbraw/zinc/67/79/59/569677959.db2.gz RETWOFPUKCRNGV-MOHJPFBDSA-N -1 0 472.541 4.703 50 10 JJCARM CC(C)(C)c1ccc(OCCOc2cccc(/C=C3\SC(=S)N(CC(=O)[O-])C3=O)c2)cc1 ZINC000095470855 569723319 /nfs/dbraw/zinc/72/33/19/569723319.db2.gz DJJVPDISBHOBMO-ZHZULCJRSA-N -1 0 471.600 4.728 50 10 JJCARM O=C1C[C@H](c2ccc(F)cc2Cl)c2c(cc([O-])c3c(=O)c(O)c(-c4ccc(O)c(O)c4)oc32)O1 ZINC000096220994 569738615 /nfs/dbraw/zinc/73/86/15/569738615.db2.gz GRHYIKSMLZFBBL-GFCCVEGCSA-N -1 0 484.819 4.516 50 10 biogenic JJCARM COC(=O)C[C@H](c1ccc(OC)c(Cl)c1)c1c(=O)c(O)c([O-])c2c(O)cc(-c3ccccc3)oc1-2 ZINC000096221142 569738694 /nfs/dbraw/zinc/73/86/94/569738694.db2.gz XZZWBWLFUWRLLB-OAHLLOKOSA-N -1 0 496.899 4.934 50 10 biogenic JJCARM COC(=O)C[C@@H](c1ccc(SC)cc1)c1c(=O)c(O)c([O-])c2c(O)cc(-c3ccccc3)oc1-2 ZINC000096221754 569739052 /nfs/dbraw/zinc/73/90/52/569739052.db2.gz NKHGRSSWPYOSKU-KRWDZBQOSA-N -1 0 478.522 4.994 50 10 biogenic JJCARM CC(C)Oc1ccc([C@H]2CC(=O)Oc3cc([O-])c4c(=O)c(O)c(-c5ccc(O)c(O)c5)oc4c32)cc1 ZINC000096222039 569739229 /nfs/dbraw/zinc/73/92/29/569739229.db2.gz ZMMYRUOHCMTUBJ-MRXNPFEDSA-N -1 0 490.464 4.511 50 10 biogenic JJCARM O=C1CC(N2C(=O)C(=Cc3ccc(Cl)cc3)SC2=S)=C([O-])N1c1ccc(Cl)cc1 ZINC000100143763 569753795 /nfs/dbraw/zinc/75/37/95/569753795.db2.gz QDZYAHHBKWDCSG-AVIKPIRVSA-N -1 0 463.367 4.527 50 10 JJCARM CSc1nnc(-c2ccccc2N=Cc2c(C)[n-]n(-c3ccc4ccccc4c3)c2=O)c(=O)[n-]1 ZINC000103711961 569837219 /nfs/dbraw/zinc/83/72/19/569837219.db2.gz OZFBMXRUMUTYOE-XSFVSMFZSA-N -1 0 468.542 4.838 50 10 JJCARM COc1ccccc1N1C(=O)[C@@H]2ON(c3ccccc3)[C@H](c3cc(Cl)cc(Cl)c3[O-])[C@@H]2C1=O ZINC000230037843 570043872 /nfs/dbraw/zinc/04/38/72/570043872.db2.gz YRJJLAGRSUMRBJ-TUNNFDKTSA-N -1 0 485.323 4.759 50 10 JJCARM COc1ccc(N2C(=O)c3ccc(C(=O)[O-])cc3C2=O)cc1NC(=O)c1ccc(Cl)cc1Cl ZINC000001024429 194004573 /nfs/dbraw/zinc/00/45/73/194004573.db2.gz YTIQZYAUZIHNCE-UHFFFAOYSA-N -1 0 485.279 4.753 50 10 JJCARM O=C1[N-]N(c2ccc(Br)cc2)C(=O)/C1=C\c1ccc(-c2cccc(Br)c2)o1 ZINC000001213462 194072113 /nfs/dbraw/zinc/07/21/13/194072113.db2.gz LFKWHOZPEUOXAL-BOPFTXTBSA-N -1 0 488.135 4.933 50 10 JJCARM COc1cc(/C=C2\C(=O)[N-]N(c3ccccc3)C2=O)cc(Cl)c1OCCOc1ccccc1C ZINC000001743849 194133220 /nfs/dbraw/zinc/13/32/20/194133220.db2.gz QMHBZYXAVWRTBH-XSFVSMFZSA-N -1 0 478.932 4.576 50 10 JJCARM O=C([O-])CCCN1C(=O)/C(=C\c2cn(-c3ccccc3)nc2-c2cccc([N+](=O)[O-])c2)SC1=S ZINC000001834227 194148452 /nfs/dbraw/zinc/14/84/52/194148452.db2.gz DVPYBRVTOHRTJB-CPNJWEJPSA-N -1 0 494.554 4.514 50 10 JJCARM Cc1cc(/C=C2\C(=O)[N-]C(=O)N(Cc3ccco3)C2=O)c(C)n1-c1cc(C)c(Br)c(C)c1 ZINC000004087152 194376533 /nfs/dbraw/zinc/37/65/33/194376533.db2.gz DLAVIVSWUYLBEP-RGVLZGJSSA-N -1 0 496.361 4.728 50 10 JJCARM CC[C@@H](C)Oc1ccc(/C=C2/C(=O)[N-]C(=O)N(c3ccc(Br)cc3)C2=O)cc1Cl ZINC000001153572 522260751 /nfs/dbraw/zinc/26/07/51/522260751.db2.gz OOWSJPSYSSDHEV-YUSFRKCESA-N -1 0 477.742 4.946 50 10 JJCARM CCn1c(CCc2ccccc2[N-]S(=O)(=O)c2cccc3nsnc32)nc2ccccc21 ZINC000033275352 523186307 /nfs/dbraw/zinc/18/63/07/523186307.db2.gz LBKSNCJCMCVTBS-UHFFFAOYSA-N -1 0 463.588 4.647 50 10 JJCARM COc1ccc(-n2c(C)cc(C=C3C(=O)[N-]C(=S)N(c4cccc(F)c4)C3=O)c2C)c([N+](=O)[O-])c1 ZINC000001160906 523315102 /nfs/dbraw/zinc/31/51/02/523315102.db2.gz ZMLGSPBMUJASTB-VXLYETTFSA-N -1 0 494.504 4.822 50 10 JJCARM COc1ccc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(Cl)cc3)C2=O)cc1OCc1ccccc1 ZINC000012465587 523415394 /nfs/dbraw/zinc/41/53/94/523415394.db2.gz NOBIAALYTQZAGR-DEDYPNTBSA-N -1 0 462.889 4.594 50 10 JJCARM CCc1ccc(N2[N-]C(=O)/C(=C/c3ccc(-c4ccc(N5CCCCC5)c([N+](=O)[O-])c4)o3)C2=O)cc1 ZINC000016161659 523965858 /nfs/dbraw/zinc/96/58/58/523965858.db2.gz GILNPLSAJGBWGS-XLNRJJMWSA-N -1 0 486.528 4.869 50 10 JJCARM C[C@@H]1CCCCN1C(=O)Cn1cc(C=C2C(=O)[N-]C(=O)N(Cc3ccccc3)C2=O)c2ccccc21 ZINC000033458376 524091028 /nfs/dbraw/zinc/09/10/28/524091028.db2.gz AXGRXXDVBKCUSH-SYVPYPDPSA-N -1 0 484.556 4.545 50 10 JJCARM Cc1cccc(NC(=O)COc2ccc(C=C3C(=O)[N-]C(=O)N(c4ccc(F)cc4)C3=O)cc2)c1 ZINC000033449004 524598929 /nfs/dbraw/zinc/59/89/29/524598929.db2.gz BKMYNUQUFRHRSV-HMAPJEAMSA-N -1 0 473.460 4.658 50 10 JJCARM Cc1cc(N2CCOCC2)ccc1C=C1C(=O)[N-]C(=O)N(c2ccc(Cl)cc2Cl)C1=O ZINC000016267093 525083311 /nfs/dbraw/zinc/08/33/11/525083311.db2.gz PUSVGAUDDRRYGN-GZTJUZNOSA-N -1 0 460.317 4.645 50 10 JJCARM O=C([O-])c1ccc(NS(=O)(=O)c2ccc3c(c2)[C@@H]2C=CC[C@@H]2[C@@H](c2cccc([N+](=O)[O-])c2)N3)cc1 ZINC000043773491 526379331 /nfs/dbraw/zinc/37/93/31/526379331.db2.gz VYFPVLLDAYUNLQ-ZFGGDYGUSA-N -1 0 491.525 4.920 50 10 JJCARM O=C1[N-]C(=O)N(c2cccc([N+](=O)[O-])c2)C(=O)C1=Cc1ccccc1OCc1cccc(F)c1 ZINC000015836899 527046477 /nfs/dbraw/zinc/04/64/77/527046477.db2.gz KXAONCCIGNRIPU-UDWIEESQSA-N -1 0 461.405 4.820 50 10 JJCARM O=C1[N-]C(=S)N(c2cccc(C(F)(F)F)c2)C(=O)C1=Cc1cc2c3c(c1)CCCN3CCC2 ZINC000009009362 527046575 /nfs/dbraw/zinc/04/65/75/527046575.db2.gz GAAXWCLLIVPWDC-XDHOZWIPSA-N -1 0 471.504 4.647 50 10 JJCARM O=C1[N-]C(=S)N(c2ccc(Cl)cc2Cl)C(=O)/C1=C/c1ccc(Br)cc1 ZINC000001198436 527056306 /nfs/dbraw/zinc/05/63/06/527056306.db2.gz LROMZPPDBGKTEQ-KPKJPENVSA-N -1 0 456.148 4.587 50 10 JJCARM COc1ccc(N2C(=O)C(=Cc3cc(C)n(-c4cccc(OC)c4)c3C)C(=O)[N-]C2=S)cc1 ZINC000000660423 553738914 /nfs/dbraw/zinc/73/89/14/553738914.db2.gz FZBCJTJNNIACIB-LPYMAVHISA-N -1 0 461.543 4.783 50 10 JJCARM COC(=O)c1cccc(-n2c(C)cc(C=C3C(=O)[N-]C(=S)N(c4cccc(F)c4)C3=O)c2C)c1C ZINC000000661167 553739568 /nfs/dbraw/zinc/73/95/68/553739568.db2.gz OMCNSPLDROAWKJ-CIAFOILYSA-N -1 0 491.544 5.000 50 10 JJCARM O=C(Oc1cccc(/C=C2\C(=O)[N-]N(c3ccc(Cl)c(Cl)c3)C2=O)c1)c1cccs1 ZINC000000678795 553751990 /nfs/dbraw/zinc/75/19/90/553751990.db2.gz YBNAFIMLXZHNTP-XNTDXEJSSA-N -1 0 459.310 4.736 50 10 aggregator JJCARM Cc1cccc(N2C(=O)C(=Cc3cn(CC(=O)NCc4ccco4)c4ccccc34)C(=O)[N-]C2=S)c1 ZINC000000883634 553820510 /nfs/dbraw/zinc/82/05/10/553820510.db2.gz CRJLOYMPGJWXJU-LPYMAVHISA-N -1 0 498.564 4.531 50 10 JJCARM COc1cc(/C=C2/SC(=S)N(CCC(=O)[O-])C2=O)ccc1OCc1ccc(Cl)cc1 ZINC000000967024 553886693 /nfs/dbraw/zinc/88/66/93/553886693.db2.gz HDCGSMFWHXPGPY-WOJGMQOQSA-N -1 0 463.964 4.604 50 10 JJCARM COC(=O)c1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccccc3OCc3ccccc3F)C2=O)cc1 ZINC000001174861 553925557 /nfs/dbraw/zinc/92/55/57/553925557.db2.gz SAYHKQVKMWYELS-XSFVSMFZSA-N -1 0 474.444 4.698 50 10 JJCARM COC(=O)c1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccc(OCc4cccc(F)c4)cc3)C2=O)cc1 ZINC000001178505 553927298 /nfs/dbraw/zinc/92/72/98/553927298.db2.gz HIRWXMSOVIXJBQ-HYARGMPZSA-N -1 0 474.444 4.698 50 10 JJCARM CN(C)c1ccc(-n2cccc2C=C2C(=O)[N-]C(=S)N(c3ccc(Br)cc3)C2=O)cc1 ZINC000002163193 554074892 /nfs/dbraw/zinc/07/48/92/554074892.db2.gz WMMSFWJVKVXICM-XSFVSMFZSA-N -1 0 495.402 4.977 50 10 JJCARM CCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2/SC(=S)N(CC(=O)[O-])C2=O)cc1 ZINC000002208516 554093758 /nfs/dbraw/zinc/09/37/58/554093758.db2.gz XEXNVVSSFLCAGS-DEDYPNTBSA-N -1 0 479.583 4.614 50 10 JJCARM O=C1[N-]C(=O)N(c2cccc(C(F)(F)F)c2)C(=O)/C1=C\c1ccc(OCc2ccccc2)cc1 ZINC000002281602 554131175 /nfs/dbraw/zinc/13/11/75/554131175.db2.gz KJDKVJNJZWLJAF-BKUYFWCQSA-N -1 0 466.415 4.951 50 10 JJCARM CCCCCCN1C(=O)[N-]C(=O)/C(=C\c2ccc3c(c2)CCN3Cc2ccccc2Cl)C1=O ZINC000002361824 554166193 /nfs/dbraw/zinc/16/61/93/554166193.db2.gz YLITUIWNNSXKAH-LTGZKZEYSA-N -1 0 465.981 4.945 50 10 JJCARM COc1ccccc1N1C(=O)[N-]C(=O)C(=Cc2ccc3c(c2)CCN3Cc2ccccc2Cl)C1=O ZINC000002375683 554173399 /nfs/dbraw/zinc/17/33/99/554173399.db2.gz CCSZIMSVLBVOPO-HMMYKYKNSA-N -1 0 487.943 4.782 50 10 JJCARM O=C([O-])c1ccc(S(=O)(=O)Nc2ccc(O)c(Sc3nc4ccccc4s3)c2)cc1 ZINC000002866528 554392053 /nfs/dbraw/zinc/39/20/53/554392053.db2.gz UPSLYCUVNKUACH-UHFFFAOYSA-N -1 0 458.542 4.652 50 10 JJCARM COc1cccc(/C=C2/C(=O)[N-]C(=O)N(c3ccccc3)C2=O)c1OCc1ccc(Cl)cc1 ZINC000006298255 554529136 /nfs/dbraw/zinc/52/91/36/554529136.db2.gz RYMZRUHHNUXYBO-ZHZULCJRSA-N -1 0 462.889 4.594 50 10 JJCARM COc1cc(N2C(=O)[N-]C(=O)C(=Cc3ccc(OCc4ccccc4)cc3)C2=O)c(OC)cc1Cl ZINC000006603340 554556381 /nfs/dbraw/zinc/55/63/81/554556381.db2.gz WTWGAGLRYALEFV-UNOMPAQXSA-N -1 0 492.915 4.603 50 10 JJCARM CCCN1C(=O)/C(=C\c2ccc(-c3cc(C(=O)[O-])ccc3C)o2)C(=O)N(c2ccccc2)C1=S ZINC000008396149 554571003 /nfs/dbraw/zinc/57/10/03/554571003.db2.gz RFEGWTLHTKGNIZ-RCCKNPSSSA-N -1 0 474.538 4.907 50 10 JJCARM CCOc1cc(/C=C2/C(=O)[N-]C(=O)N(c3ccc(CC)cc3)C2=O)ccc1OC(=O)c1cccs1 ZINC000008829813 554719953 /nfs/dbraw/zinc/71/99/53/554719953.db2.gz GRXWCRHRPKWVKZ-RGEXLXHISA-N -1 0 490.537 4.595 50 10 JJCARM COc1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccc(-c4ccc(Cl)cc4)o3)C2=O)cc1Cl ZINC000009075803 554886887 /nfs/dbraw/zinc/88/68/87/554886887.db2.gz VSKTUIXTWCIEOZ-WJDWOHSUSA-N -1 0 457.269 4.928 50 10 JJCARM CCc1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccc(-c4ccc(Br)cc4)o3)C2=O)cc1 ZINC000009076317 554887728 /nfs/dbraw/zinc/88/77/28/554887728.db2.gz WDTFHDGDQVMFLB-UYRXBGFRSA-N -1 0 465.303 4.938 50 10 JJCARM N=C1/C(=C\c2ccc(-c3ccc(C(=O)[O-])cc3)o2)C(=O)N=C2SC(Cc3cccs3)=NN21 ZINC000009763080 555488336 /nfs/dbraw/zinc/48/83/36/555488336.db2.gz QARMOGMWOQBZPN-ONVPTEKUSA-N -1 0 462.512 4.568 50 10 JJCARM Cc1cccc(OCCCOc2ccc(C=C3C(=O)[N-]C(=O)N(Cc4ccco4)C3=O)cc2)c1 ZINC000013549502 555491055 /nfs/dbraw/zinc/49/10/55/555491055.db2.gz CRPBAJABKSRKBI-XQNSMLJCSA-N -1 0 460.486 4.938 50 10 JJCARM COc1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccc(-c4cccc(Cl)c4)o3)C2=O)cc1Cl ZINC000013688514 555581595 /nfs/dbraw/zinc/58/15/95/555581595.db2.gz OVIRKBGRZUZKKE-WJDWOHSUSA-N -1 0 457.269 4.928 50 10 JJCARM COc1cc(/C=C2/C(=O)[N-]N(c3ccccc3)C2=O)cc(Cl)c1OCc1cccc(F)c1 ZINC000010060000 555611706 /nfs/dbraw/zinc/61/17/06/555611706.db2.gz SKNGTYBHKPWKBP-ODLFYWEKSA-N -1 0 452.869 4.528 50 10 JJCARM O=C1[N-]C(=O)N(Cc2ccco2)C(=O)C1=Cc1cccn1CCOc1cc(Cl)ccc1Cl ZINC000013894326 555641821 /nfs/dbraw/zinc/64/18/21/555641821.db2.gz ZMSSRLCGJUQNHP-SFQUDFHCSA-N -1 0 474.300 4.969 50 10 JJCARM CCC[C@H](C(=O)[O-])N1C(=O)/C(=C/c2ccc(-c3ccc(C(=O)OCC)cc3)o2)SC1=S ZINC000010232862 555657700 /nfs/dbraw/zinc/65/77/00/555657700.db2.gz DFDSVGAMAPEFRU-UWCCDQBKSA-N -1 0 459.545 4.578 50 10 JJCARM CCOc1c(Cl)cc(/C=C2/C(=O)[N-]C(=S)N(c3ccc(C(C)C)cc3)C2=O)cc1OC ZINC000015013469 555855178 /nfs/dbraw/zinc/85/51/78/555855178.db2.gz MHSOJJPGHDPDMY-YVLHZVERSA-N -1 0 458.967 4.702 50 10 JJCARM CCOc1cc(/C=C2/C(=O)[N-]C(=O)N(c3ccccc3F)C2=O)ccc1OCc1ccc(F)cc1 ZINC000015823063 556011401 /nfs/dbraw/zinc/01/14/01/556011401.db2.gz JAHZOYRBMALGOE-UYRXBGFRSA-N -1 0 478.451 4.609 50 10 JJCARM O=C([O-])CCCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(F)cc2)SC1=S ZINC000026963975 556266931 /nfs/dbraw/zinc/26/69/31/556266931.db2.gz DQOUIKBMHUZGKO-UYRXBGFRSA-N -1 0 467.547 4.744 50 10 JJCARM CC[C@@H](C(=O)[O-])N1C(=O)/C(=C\c2ccc(-c3ccc(Cl)cc3[N+](=O)[O-])o2)SC1=S ZINC000013075864 556277493 /nfs/dbraw/zinc/27/74/93/556277493.db2.gz XEACFTVVJCQJMX-AAWHYMEISA-N -1 0 452.897 4.573 50 10 JJCARM CCN(CC)C(=O)Cn1cc(C=C2C(=O)[N-]C(=O)N(c3cccc(C)c3C)C2=O)c2ccccc21 ZINC000027549109 556295894 /nfs/dbraw/zinc/29/58/94/556295894.db2.gz MSVYXJJSIWBUND-KGENOOAVSA-N -1 0 472.545 4.633 50 10 JJCARM Cc1cc(/C=C2/C(=O)[N-]C(=O)N(Cc3ccco3)C2=O)c(C)n1-c1ccc(Cl)c(Cl)c1 ZINC000018190322 556300809 /nfs/dbraw/zinc/30/08/09/556300809.db2.gz BRGIQPUSGXBJHA-MFOYZWKCSA-N -1 0 458.301 4.656 50 10 JJCARM COc1ccc(-c2c(=O)c3ccc([O-])c(CN4C[C@H](C)O[C@@H](C)C4)c3oc2C(F)(F)F)cc1OC ZINC000019791709 556370629 /nfs/dbraw/zinc/37/06/29/556370629.db2.gz HPYXCGBMURJEMX-KBPBESRZSA-N -1 0 493.478 4.811 50 10 biogenic JJCARM Cc1ccc(C)c(Oc2c(=O)c3ccc([O-])c(CN4CCN(C)CC4)c3oc2C(F)(F)F)c1 ZINC000019793127 556372488 /nfs/dbraw/zinc/37/24/88/556372488.db2.gz UFSGJHMUZBESER-UHFFFAOYSA-N -1 0 462.468 4.674 50 10 JJCARM COc1cc(/C=C2\C(=O)[N-]N(c3ccccc3)C2=O)cc(Cl)c1OCCCOc1ccccc1 ZINC000008453150 569591305 /nfs/dbraw/zinc/59/13/05/569591305.db2.gz TWTDNABFTRZMGW-RCCKNPSSSA-N -1 0 478.932 4.658 50 10 JJCARM CCN1C(=O)/C(=C/C=C2/Sc3ccc4ccccc4c3N2CCCS(=O)(=O)[O-])SC1=S ZINC000085391549 569709947 /nfs/dbraw/zinc/70/99/47/569709947.db2.gz GOROYEGAMLJULZ-ICFDZUSXSA-N -1 0 492.669 4.635 50 10 JJCARM CC(C)Oc1ccccc1[C@H]1CC(=O)Oc2cc([O-])c3c(=O)cc(-c4ccc(O)c(O)c4)oc3c21 ZINC000096114631 569733597 /nfs/dbraw/zinc/73/35/97/569733597.db2.gz HRQRAFCZQVOBCG-MRXNPFEDSA-N -1 0 474.465 4.805 50 10 biogenic JJCARM O=c1cc(-c2ccccc2)oc2c1c([O-])c(O)c1c2[C@H](c2ccc3ncccc3c2)CC(=O)O1 ZINC000096115646 569734688 /nfs/dbraw/zinc/73/46/88/569734688.db2.gz NKCYPRNFHYRVEP-KRWDZBQOSA-N -1 0 451.434 4.860 50 10 biogenic JJCARM O=c1cc(-c2ccccc2)oc2c1c([O-])c(O)c1c2[C@@H](C2=Cc3ccccc3OC2)CC(=O)O1 ZINC000096115908 569734825 /nfs/dbraw/zinc/73/48/25/569734825.db2.gz MAUAIVCXWVZTEQ-QGZVFWFLSA-N -1 0 454.434 4.740 50 10 biogenic JJCARM COC(=O)C[C@@H](c1c(=O)c(O)c([O-])c2c(O)cc(-c3ccccc3)oc1-2)C1=Cc2ccccc2OC1 ZINC000096220931 569738642 /nfs/dbraw/zinc/73/86/42/569738642.db2.gz ZRESDDGKBKRJFQ-GOSISDBHSA-N -1 0 486.476 4.700 50 10 biogenic JJCARM O=C1C[C@@H](c2ccc(F)cc2Cl)c2c(cc([O-])c3c(=O)c(O)c(-c4ccc(O)c(O)c4)oc32)O1 ZINC000096220993 569738676 /nfs/dbraw/zinc/73/86/76/569738676.db2.gz GRHYIKSMLZFBBL-LBPRGKRZSA-N -1 0 484.819 4.516 50 10 biogenic JJCARM COC(=O)C[C@H](c1ccc(O)c(Cl)c1)c1c(=O)c(O)c([O-])c2c(O)cc(-c3ccccc3)oc1-2 ZINC000096221387 569738839 /nfs/dbraw/zinc/73/88/39/569738839.db2.gz BKSMZAZQYIRROT-CQSZACIVSA-N -1 0 482.872 4.631 50 10 biogenic JJCARM COC(=O)C[C@H](c1ccc(F)c(F)c1)c1c(=O)c(O)c([O-])c2c(O)cc(-c3ccccc3)oc1-2 ZINC000096221502 569739057 /nfs/dbraw/zinc/73/90/57/569739057.db2.gz NECWPYLLBNSCOS-CQSZACIVSA-N -1 0 468.408 4.550 50 10 biogenic JJCARM COC(=O)C[C@@H](c1cccc(OC(F)F)c1)c1c(=O)c(O)c([O-])c2c(O)cc(-c3ccccc3)oc1-2 ZINC000096222484 569739629 /nfs/dbraw/zinc/73/96/29/569739629.db2.gz FSUBBWCUFHNODK-INIZCTEOSA-N -1 0 498.434 4.873 50 10 biogenic JJCARM O=c1cc(-c2ccc(O)c(O)c2)oc2c1c([O-])cc1c2[C@H](c2cccc3cccnc32)CC(=O)O1 ZINC000096222452 569739637 /nfs/dbraw/zinc/73/96/37/569739637.db2.gz DKYHDVPTDHJQSM-INIZCTEOSA-N -1 0 467.433 4.566 50 10 biogenic JJCARM CCOC(=O)c1ccc(N=Nc2c(C)[n-]n(-c3nc(-c4ccc(OC)cc4)cs3)c2=O)cc1 ZINC000100510778 569763172 /nfs/dbraw/zinc/76/31/72/569763172.db2.gz PLOJXHXITAAQFP-QTJUSOIVSA-N -1 0 463.519 4.870 50 10 JJCARM CCOC(=O)c1sc(N=Cc2c(C)[n-]n(-c3ccc(Cl)cc3)c2=O)c(C(=O)OCC)c1C ZINC000100535650 569764053 /nfs/dbraw/zinc/76/40/53/569764053.db2.gz GHIGOZGVGGGOSW-WJDWOHSUSA-N -1 0 475.954 4.782 50 10 JJCARM CSc1nnc(-c2ccccc2N=Cc2c(C)[n-]n(-c3ccc4ccccc4c3)c2=O)c(=O)[n-]1 ZINC000101013432 569779200 /nfs/dbraw/zinc/77/92/00/569779200.db2.gz OZFBMXRUMUTYOE-ZHZULCJRSA-N -1 0 468.542 4.838 50 10 JJCARM CCOC(=O)c1sc(N=Cc2c(C)[n-]n(-c3ccc(C)cc3C)c2=O)c(C(=O)OCC)c1C ZINC000101113841 569783355 /nfs/dbraw/zinc/78/33/55/569783355.db2.gz FTPUCZHWXUXUIO-SFQUDFHCSA-N -1 0 469.563 4.745 50 10 JJCARM CCOC(=O)c1c(N=Cc2c(C)[n-]n(-c3ccc(Br)cc3)c2=O)sc2c1CCC2 ZINC000101144155 569784395 /nfs/dbraw/zinc/78/43/95/569784395.db2.gz BUGUENGYFITOOU-WJDWOHSUSA-N -1 0 474.380 4.895 50 10 JJCARM O=C1[N-]C(=O)N(c2ccc(Cl)c(Cl)c2)C(=O)C1=Cc1ccc(O)c(Br)c1 ZINC000038167607 569799755 /nfs/dbraw/zinc/79/97/55/569799755.db2.gz DDZMVXUWRKMTAW-YHYXMXQVSA-N -1 0 456.079 4.968 50 10 JJCARM COC(=O)c1c(C)c(C(=O)OC(C)(C)C)sc1N=Cc1c(C)[n-]n(-c2ccccc2)c1=O ZINC000044827048 569839330 /nfs/dbraw/zinc/83/93/30/569839330.db2.gz JLXULNYSOWPBID-FOWTUZBSSA-N -1 0 455.536 4.517 50 10 JJCARM COc1cc([C@H]2CC(=O)Oc3c4ccccc4c4nc5ccccc5nc4c32)ccc1OCC(=O)[O-] ZINC000217852231 569881928 /nfs/dbraw/zinc/88/19/28/569881928.db2.gz ZYXLBBGRFNSZOG-GOSISDBHSA-N -1 0 480.476 4.849 50 10 JJCARM