smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1[nH]n(-c2ccc(I)cc2)c(=O)c1C=Nc1ccc(C(=O)[O-])c(O)c1 ZINC000016160740 520894705 /nfs/dbraw/zinc/89/47/05/520894705.db2.gz KNNQFOCNSCEWPF-DHDCSXOGSA-N -1 1 463.231 3.414 40 10 JGCBMM O=C([O-])COc1ccc(/C=C2\C(=O)NC(=S)N(c3ccc(Cl)cc3)C2=O)cc1Cl ZINC000059678985 569607488 /nfs/dbraw/zinc/60/74/88/569607488.db2.gz BRRKLBQERHVGKN-NTUHNPAUSA-N -1 1 451.287 3.288 40 10 JGCBMM COC(=O)[C@H](C)Oc1ccc(-n2c(C)cc(/C=C3/C(=O)[N-]N(c4ccccc4)C3=O)c2C)cc1 ZINC000035201221 569678067 /nfs/dbraw/zinc/67/80/67/569678067.db2.gz SPBMLRZCORSUCT-JYBCESJWSA-N -1 1 459.502 3.496 40 10 JGCBMM Cc1[n-]n(C(=O)c2ccc(Cl)cc2)c(=O)c1N=Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1 ZINC000101305342 569790984 /nfs/dbraw/zinc/79/09/84/569790984.db2.gz HRJNALBHZAXUKU-IRCXXISZSA-N -1 1 497.924 3.442 40 10 JGCBMM CCOc1cc(C=C2C(=O)[N-]C(=S)NC2=O)cc(Cl)c1OCc1ccc([N+](=O)[O-])cc1 ZINC000408871106 570059642 /nfs/dbraw/zinc/05/96/42/570059642.db2.gz VXVVDWMKJPRRRC-UHFFFAOYSA-N -1 1 461.883 3.140 40 10 JGCBMM COc1cc(C=C2C(=O)[N-]C(=S)NC2=O)cc(Br)c1OCc1cccc(C)c1 ZINC000408878104 570061984 /nfs/dbraw/zinc/06/19/84/570061984.db2.gz WOBXZAZZFNSSBO-UHFFFAOYSA-N -1 1 461.337 3.259 40 10 JGCBMM CN1C(=O)/C(=C/c2ccc(OCc3ccc(F)cc3)c(I)c2)C(=O)[N-]C1=S ZINC000408912418 570073549 /nfs/dbraw/zinc/07/35/49/570073549.db2.gz FYWJWPBHSNTGDW-RIYZIHGNSA-N -1 1 496.301 3.266 40 10 JGCBMM C[C@H](Oc1ccccc1/C=C1\C(=O)NC(=S)N(c2cccc(Br)c2)C1=O)C(=O)[O-] ZINC000409191268 570161999 /nfs/dbraw/zinc/16/19/99/570161999.db2.gz FSZIYLRCBHKQRQ-ZRRZQRFHSA-N -1 1 475.320 3.132 40 10 JGCBMM CCOc1cc(C=C2C(=O)[N-]C(=S)NC2=O)cc(Cl)c1OCC(=O)Nc1ccc(Cl)cc1 ZINC000409219687 570173918 /nfs/dbraw/zinc/17/39/18/570173918.db2.gz PALDFZZBXKDBCW-UHFFFAOYSA-N -1 1 494.356 3.324 40 10 JGCBMM CCN1C(=O)C(=Cc2cc(C)n(-c3ccc(N4CCOCC4)c([N+](=O)[O-])c3)c2C)C(=O)[N-]C1=S ZINC000059182322 195393771 /nfs/dbraw/zinc/39/37/71/195393771.db2.gz LDKGMJUUHYVVOL-LDADJPATSA-N -1 1 483.550 3.326 40 10 JGCBMM CCOc1ccc(N2C(=O)/C(=C/c3ccc(OCC(=O)[O-])c(Cl)c3)C(=O)NC2=S)cc1 ZINC000059250053 195396120 /nfs/dbraw/zinc/39/61/20/195396120.db2.gz VHAXMLXJGNHWRE-OQLLNIDSSA-N -1 1 460.895 3.033 40 10 JGCBMM CC(=O)[C@@H](N=Nc1ccc(S(=O)(=O)[N-]c2ccccn2)cc1)C(=O)Nc1ccccc1C ZINC000043910663 563171301 /nfs/dbraw/zinc/17/13/01/563171301.db2.gz WITQEAPGFUVEIQ-JMSHBIQUSA-N -1 1 451.508 3.871 40 10 JGCBMM O=C([O-])c1cccc(COc2c(/C=C3/C(=O)NN(c4ccccc4)C3=O)cccc2[N+](=O)[O-])c1 ZINC000033720793 569632072 /nfs/dbraw/zinc/63/20/72/569632072.db2.gz SQPJVCFHKHQWCZ-UYRXBGFRSA-N -1 1 459.414 3.333 40 10 JGCBMM CCOc1cc(C=C2C(=O)[N-]C(=S)NC2=O)cc(Br)c1OCc1ccccc1 ZINC000096193615 569737303 /nfs/dbraw/zinc/73/73/03/569737303.db2.gz YBOFSANYESFDMX-UHFFFAOYSA-N -1 1 461.337 3.341 40 10 JGCBMM CCOc1cc(/C=C2/C(=O)NN(c3ccccc3)C2=O)cc(Br)c1O[C@@H](C)C(=O)[O-] ZINC000108949509 569859978 /nfs/dbraw/zinc/85/99/78/569859978.db2.gz HWQJCYUMXZOTEO-ZENNRRHLSA-N -1 1 475.295 3.161 40 10 JGCBMM Cc1[n-]n(-c2ccccc2)c(=O)c1C=C1C(=O)NC(=S)N(c2ccc(Br)cc2C)C1=O ZINC000408740763 570032034 /nfs/dbraw/zinc/03/20/34/570032034.db2.gz HYTOQEMRXIUGHJ-PCJMVEANSA-N -1 1 497.374 3.471 40 10 JGCBMM CCOc1cc(/C=C2/C(=O)[N-]C(=O)NC2=O)cc(Br)c1OCc1cccc(C)c1 ZINC000408801984 570046041 /nfs/dbraw/zinc/04/60/41/570046041.db2.gz XMTCXIFFPIMJGC-UHFFFAOYSA-N -1 1 459.296 3.485 40 10 JGCBMM CCOc1cc(/C=C2\C(=O)[N-]C(=O)NC2=O)cc(Br)c1OCc1cccc(C)c1 ZINC000408801984 570046042 /nfs/dbraw/zinc/04/60/42/570046042.db2.gz XMTCXIFFPIMJGC-UHFFFAOYSA-N -1 1 459.296 3.485 40 10 JGCBMM O=C(CSc1ccc(C=C2C(=O)[N-]C(=S)NC2=O)cc1[N+](=O)[O-])Nc1ccc2ccccc2c1 ZINC000408992639 570094620 /nfs/dbraw/zinc/09/46/20/570094620.db2.gz SSPALZBVJOJTHN-UHFFFAOYSA-N -1 1 492.538 3.393 40 10 JGCBMM O=C1[N-]C(=S)NC(=O)C1=Cc1cc(Cl)cc(Cl)c1OS(=O)(=O)c1ccc(Cl)cc1 ZINC000409070065 570117934 /nfs/dbraw/zinc/11/79/34/570117934.db2.gz ZLTVSILEQSLJMA-UHFFFAOYSA-N -1 1 491.761 3.329 40 10 JGCBMM O=C1[N-]C(=O)/C(=C/c2cc(Cl)c(OS(=O)(=O)c3ccc(Cl)cc3)c(Cl)c2)C(=O)N1 ZINC000409070490 570118058 /nfs/dbraw/zinc/11/80/58/570118058.db2.gz YLTFWDUDNLDAMS-UHFFFAOYSA-N -1 1 475.693 3.164 40 10 JGCBMM O=C1[N-]C(=O)/C(=C\c2cc(Cl)c(OS(=O)(=O)c3ccc(Cl)cc3)c(Cl)c2)C(=O)N1 ZINC000409070490 570118059 /nfs/dbraw/zinc/11/80/59/570118059.db2.gz YLTFWDUDNLDAMS-UHFFFAOYSA-N -1 1 475.693 3.164 40 10 JGCBMM CCCOc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cc(OCC)c(O)c([N+](=O)[O-])c3)C2=O)cc1OC ZINC000409216311 570172721 /nfs/dbraw/zinc/17/27/21/570172721.db2.gz GWDYSOKNXVXWQN-OQLLNIDSSA-N -1 1 485.449 3.163 40 10 JGCBMM COc1cccc(/C=C2\C(=O)NC(=S)N(c3cccc(Cl)c3)C2=O)c1O[C@H](C)C(=O)[O-] ZINC000409229045 570177033 /nfs/dbraw/zinc/17/70/33/570177033.db2.gz IWPPORVNVUBMMH-BTAWCLGRSA-N -1 1 460.895 3.032 40 10 JGCBMM COc1cccc(/C=C2\C(=O)NC(=S)N(c3ccc(Cl)cc3)C2=O)c1O[C@@H](C)C(=O)[O-] ZINC000409252872 570186198 /nfs/dbraw/zinc/18/61/98/570186198.db2.gz YCLJPTPJRYRHKF-KBVGCWLLSA-N -1 1 460.895 3.032 40 10 JGCBMM COc1cc(C=C2C(=O)[N-]C(=S)N(C)C2=O)ccc1OCc1ccc(C(=O)N2CCCCC2)cc1 ZINC000408540712 570191510 /nfs/dbraw/zinc/19/15/10/570191510.db2.gz BDGIUINVOXFTFC-XSFVSMFZSA-N -1 1 493.585 3.157 40 10 JGCBMM CCOc1cc(/C=C2/C(=O)[N-]C(=O)NC2=O)cc(Br)c1OCc1ccc(F)cc1 ZINC000059536272 569606649 /nfs/dbraw/zinc/60/66/49/569606649.db2.gz SLPYYMHIZSHSBO-UHFFFAOYSA-N -1 1 463.259 3.315 40 10 JGCBMM CCOc1cc(/C=C2\C(=O)[N-]C(=O)NC2=O)cc(Br)c1OCc1ccc(F)cc1 ZINC000059536272 569606650 /nfs/dbraw/zinc/60/66/50/569606650.db2.gz SLPYYMHIZSHSBO-UHFFFAOYSA-N -1 1 463.259 3.315 40 10 JGCBMM COC(=O)[C@@H](C)Oc1ccc(-n2c(C)cc(/C=C3/C(=O)[N-]N(c4ccccc4)C3=O)c2C)cc1 ZINC000035201227 569678070 /nfs/dbraw/zinc/67/80/70/569678070.db2.gz SPBMLRZCORSUCT-OYADDEIPSA-N -1 1 459.502 3.496 40 10 JGCBMM COc1ccccc1NC(=O)[C@H](N=Nc1cccc(S(=O)(=O)[N-]c2nncs2)c1)C(C)=O ZINC000104123853 569841377 /nfs/dbraw/zinc/84/13/77/569841377.db2.gz CLUFLVVIKVLHIG-DUPNKOKHSA-N -1 1 474.524 3.028 40 10 JGCBMM COc1cc(/C=C2\C(=O)NC(=O)N(C3CCCC3)C2=O)ccc1OCc1ccc(C(=O)[O-])cc1 ZINC000408692844 570015667 /nfs/dbraw/zinc/01/56/67/570015667.db2.gz WRRLQYPNJCXUKM-XDHOZWIPSA-N -1 1 464.474 3.377 40 10 JGCBMM Cc1cc(C=C2C(=O)[N-]C(=S)NC2=O)c(C)n1-c1ccc(Oc2ccc([N+](=O)[O-])cn2)cc1 ZINC000408757792 570035978 /nfs/dbraw/zinc/03/59/78/570035978.db2.gz CCIDIQPNWWIBOB-UHFFFAOYSA-N -1 1 463.475 3.104 40 10 JGCBMM CCOc1cc(/C=C2/C(=O)[N-]C(=O)NC2=O)cc(Br)c1OCc1cccc([N+](=O)[O-])c1 ZINC000408803142 570046516 /nfs/dbraw/zinc/04/65/16/570046516.db2.gz LRMHDAXSVVOTCS-UHFFFAOYSA-N -1 1 490.266 3.084 40 10 JGCBMM CCOc1cc(/C=C2\C(=O)[N-]C(=O)NC2=O)cc(Br)c1OCc1cccc([N+](=O)[O-])c1 ZINC000408803142 570046518 /nfs/dbraw/zinc/04/65/18/570046518.db2.gz LRMHDAXSVVOTCS-UHFFFAOYSA-N -1 1 490.266 3.084 40 10 JGCBMM CCOc1cc(/C=C2/C(=O)[N-]C(=O)NC2=O)cc(Br)c1OCc1ccccc1C ZINC000408889766 570065409 /nfs/dbraw/zinc/06/54/09/570065409.db2.gz GYPJIMMIWNCVMD-UHFFFAOYSA-N -1 1 459.296 3.485 40 10 JGCBMM CCOc1cc(/C=C2\C(=O)[N-]C(=O)NC2=O)cc(Br)c1OCc1ccccc1C ZINC000408889766 570065410 /nfs/dbraw/zinc/06/54/10/570065410.db2.gz GYPJIMMIWNCVMD-UHFFFAOYSA-N -1 1 459.296 3.485 40 10 JGCBMM Cc1cc(Br)ccc1N1C(=O)/C(=C/c2ccc([O-])c([N+](=O)[O-])c2)C(=O)NC1=S ZINC000408904444 570070339 /nfs/dbraw/zinc/07/03/39/570070339.db2.gz JNFOKEMUFZBABV-KPKJPENVSA-N -1 1 462.281 3.203 40 10 JGCBMM Cc1cccc(COc2ccc(C=C3C(=O)[N-]C(=S)N(C)C3=O)cc2I)c1 ZINC000408908358 570071560 /nfs/dbraw/zinc/07/15/60/570071560.db2.gz BWNLDNDADTTXHD-OQLLNIDSSA-N -1 1 492.338 3.435 40 10 JGCBMM CC(C)COc1c(Br)cc(Br)cc1C=C1C(=O)[N-]C(=S)NC1=O ZINC000409041534 570107647 /nfs/dbraw/zinc/10/76/47/570107647.db2.gz JXUGUBIOROELHD-UHFFFAOYSA-N -1 1 462.163 3.161 40 10 JGCBMM Cc1cc(C=C2C(=O)[N-]C(=S)N(C)C2=O)c(C)n1-c1ccc(N2CCCCC2)c([N+](=O)[O-])c1 ZINC000409146922 570147467 /nfs/dbraw/zinc/14/74/67/570147467.db2.gz VPAZHKFJMINVIW-PDGQHHTCSA-N -1 1 467.551 3.249 40 10 JGCBMM CCN(CC)c1ccc(/C=C2\C(=O)NC(=S)N(c3ccc(C(=O)[O-])cc3)C2=O)c(OC)c1 ZINC000409189138 570161377 /nfs/dbraw/zinc/16/13/77/570161377.db2.gz IXYVEODPEDKEMF-LDADJPATSA-N -1 1 453.520 3.071 40 10 JGCBMM CC[C@@H](C)Oc1ccc(/C=C2\C(=O)NC(=S)N(c3ccc(C(=O)[O-])cc3)C2=O)cc1OC ZINC000409192350 570162389 /nfs/dbraw/zinc/16/23/89/570162389.db2.gz BDXXKNHTSSOMLH-VVBXCHJUSA-N -1 1 454.504 3.402 40 10 JGCBMM CCOc1ccc(/C=C2\C(=O)NC(=S)N(c3ccc(C(=O)[O-])cc3)C2=O)cc1Br ZINC000409192580 570162391 /nfs/dbraw/zinc/16/23/91/570162391.db2.gz FDZWDDLIHNBPOU-NTEUORMPSA-N -1 1 475.320 3.377 40 10 JGCBMM C[C@@H](Oc1ccccc1/C=C1\C(=O)NC(=S)N(c2ccc(Br)cc2)C1=O)C(=O)[O-] ZINC000409194144 570163001 /nfs/dbraw/zinc/16/30/01/570163001.db2.gz OIZHKTXOHNTMOR-HGLKBHAMSA-N -1 1 475.320 3.132 40 10 JGCBMM CCOc1cc(/C=C2\C(=O)NC(=S)N(c3ccc(C(=O)[O-])cc3)C2=O)cc(Br)c1O ZINC000409196280 570163568 /nfs/dbraw/zinc/16/35/68/570163568.db2.gz VEXHBOIOSRXZEM-NTUHNPAUSA-N -1 1 491.319 3.083 40 10 JGCBMM Cc1ccc(NC(=O)COc2c(Cl)cc(C=C3C(=O)[N-]C(=S)NC3=O)cc2Cl)cc1 ZINC000409227256 570176228 /nfs/dbraw/zinc/17/62/28/570176228.db2.gz UUEDEFDWBMOHIM-UHFFFAOYSA-N -1 1 464.330 3.234 40 10 JGCBMM COc1cc(/C=C2/C(=O)[N-]C(=O)NC2=O)cc(Cl)c1OCC(=O)Nc1ccc(C)c(Cl)c1 ZINC000409259569 570187419 /nfs/dbraw/zinc/18/74/19/570187419.db2.gz AUEMSRHIAOBOTM-UHFFFAOYSA-N -1 1 478.288 3.077 40 10 JGCBMM COc1cc(/C=C2\C(=O)[N-]C(=O)NC2=O)cc(Cl)c1OCC(=O)Nc1ccc(C)c(Cl)c1 ZINC000409259569 570187421 /nfs/dbraw/zinc/18/74/21/570187421.db2.gz AUEMSRHIAOBOTM-UHFFFAOYSA-N -1 1 478.288 3.077 40 10 JGCBMM Cn1c(Sc2ccc(/C=C3\C(=O)[N-]C(=S)NC3=O)cc2[N+](=O)[O-])nnc1-c1ccccc1 ZINC000020427907 527089340 /nfs/dbraw/zinc/08/93/40/527089340.db2.gz RYGZQZLRFWSYCU-UHFFFAOYSA-N -1 1 466.504 3.296 40 10 JGCBMM Cn1c(Sc2ccc(/C=C3/C(=O)[N-]C(=S)NC3=O)cc2[N+](=O)[O-])nnc1-c1ccccc1 ZINC000020427907 527089345 /nfs/dbraw/zinc/08/93/45/527089345.db2.gz RYGZQZLRFWSYCU-UHFFFAOYSA-N -1 1 466.504 3.296 40 10 JGCBMM Cn1c(Sc2ccc(C=C3C(=O)[N-]C(=S)NC3=O)cc2[N+](=O)[O-])nnc1-c1ccccc1 ZINC000020427907 527089349 /nfs/dbraw/zinc/08/93/49/527089349.db2.gz RYGZQZLRFWSYCU-UHFFFAOYSA-N -1 1 466.504 3.296 40 10 JGCBMM COc1cc(/C=C2/C(=O)[N-]C(=O)NC2=O)cc(Br)c1OCc1ccc(C)c(C)c1 ZINC000408798398 570044793 /nfs/dbraw/zinc/04/47/93/570044793.db2.gz IDOBXLINTXZPFC-UHFFFAOYSA-N -1 1 459.296 3.403 40 10 JGCBMM COc1cc(/C=C2\C(=O)[N-]C(=O)NC2=O)cc(Br)c1OCc1ccc(C)c(C)c1 ZINC000408798398 570044795 /nfs/dbraw/zinc/04/47/95/570044795.db2.gz IDOBXLINTXZPFC-UHFFFAOYSA-N -1 1 459.296 3.403 40 10 JGCBMM CCOc1cc(/C=C2\C(=O)[N-]C(=O)NC2=O)cc(I)c1Cc1ccccc1F ZINC000408867130 570058311 /nfs/dbraw/zinc/05/83/11/570058311.db2.gz KACZPKLHQJSSOJ-UHFFFAOYSA-N -1 1 494.260 3.169 40 10 JGCBMM CCOc1cc(/C=C2/C(=O)[N-]C(=O)NC2=O)cc(I)c1Cc1ccccc1F ZINC000408867130 570058312 /nfs/dbraw/zinc/05/83/12/570058312.db2.gz KACZPKLHQJSSOJ-UHFFFAOYSA-N -1 1 494.260 3.169 40 10 JGCBMM CCOc1cc(C=C2C(=O)[N-]C(=S)NC2=O)cc(Br)c1Cc1ccccc1F ZINC000408882070 570063129 /nfs/dbraw/zinc/06/31/29/570063129.db2.gz PAHJHIPQYHWTHP-UHFFFAOYSA-N -1 1 463.328 3.492 40 10 JGCBMM CCOc1cc(Cl)c(/C=C2\C(=O)NC(=S)N(c3ccc(C(=O)[O-])cc3)C2=O)cc1OC ZINC000409192173 570162260 /nfs/dbraw/zinc/16/22/60/570162260.db2.gz BCCINAVEPCRPBF-RIYZIHGNSA-N -1 1 460.895 3.277 40 10 JGCBMM C[C@H](Oc1ccccc1/C=C1\C(=O)NC(=S)N(c2ccc(Br)cc2)C1=O)C(=O)[O-] ZINC000409194147 570162967 /nfs/dbraw/zinc/16/29/67/570162967.db2.gz OIZHKTXOHNTMOR-KBVGCWLLSA-N -1 1 475.320 3.132 40 10 JGCBMM O=C(COc1ccc(Br)cc1C=C1C(=O)[N-]C(=S)NC1=O)Nc1ccccc1Cl ZINC000409262779 570187831 /nfs/dbraw/zinc/18/78/31/570187831.db2.gz HCDDCLUPNGZVJY-UHFFFAOYSA-N -1 1 494.754 3.034 40 10 JGCBMM CCOc1cc(C=C2C(=O)[N-]C(=S)NC2=O)cc(Cl)c1OCC(=O)Nc1ccc(C)c(C)c1 ZINC000409262099 570187849 /nfs/dbraw/zinc/18/78/49/570187849.db2.gz FBUVXOUIDXKSOD-UHFFFAOYSA-N -1 1 487.965 3.287 40 10 JGCBMM CCOc1cc(/C=C2/C(=O)NN(c3ccccc3)C2=O)c(Br)cc1O[C@H](C)C(=O)[O-] ZINC000033850001 569636158 /nfs/dbraw/zinc/63/61/58/569636158.db2.gz MQGXPUXZWAPJFP-CDCQXCROSA-N -1 1 475.295 3.161 40 10 JGCBMM CCOc1cc(C=C2SC(=S)[N-]C2=O)ccc1OS(=O)(=O)c1cccc([N+](=O)[O-])c1 ZINC000408764722 570037748 /nfs/dbraw/zinc/03/77/48/570037748.db2.gz YDMVMVBTTAZLLO-SXGWCWSVSA-N -1 1 466.518 3.250 40 10 JGCBMM CCOc1cc(C=C2C(=O)[N-]C(=S)NC2=O)cc(Cl)c1OCc1cccc([N+](=O)[O-])c1 ZINC000408882861 570063475 /nfs/dbraw/zinc/06/34/75/570063475.db2.gz PESAEDSRVFUOHU-UHFFFAOYSA-N -1 1 461.883 3.140 40 10 JGCBMM COc1cc(C=C2C(=O)[N-]C(=S)NC2=O)cc(Br)c1OCc1cccc(F)c1 ZINC000408886190 570064596 /nfs/dbraw/zinc/06/45/96/570064596.db2.gz FBMKLZJFIPRSCR-UHFFFAOYSA-N -1 1 465.300 3.090 40 10 JGCBMM CN1C(=O)/C(=C/c2cc(Br)ccc2OCc2cccc([N+](=O)[O-])c2)C(=O)[N-]C1=S ZINC000408912766 570073669 /nfs/dbraw/zinc/07/36/69/570073669.db2.gz RYCNMXQCGFHUDY-OQLLNIDSSA-N -1 1 476.308 3.193 40 10 JGCBMM O=C([O-])c1ccc(N2C(=O)/C(=C/c3ccc(N4CCCCC4)cc3F)C(=O)NC2=S)cc1 ZINC000409188295 570161114 /nfs/dbraw/zinc/16/11/14/570161114.db2.gz FTXYADCBRBRFID-LDADJPATSA-N -1 1 453.495 3.346 40 10 JGCBMM 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/nfs/dbraw/zinc/84/33/55/569843355.db2.gz HRJNALBHZAXUKU-AJYIMBPMSA-N -1 1 497.924 3.442 40 10 JGCBMM Cc1[nH]n(-c2ccccc2)c(=O)c1C=C1C(=O)[N-]C(=O)N(c2ccc(Br)c(C)c2)C1=O ZINC000408760424 570036631 /nfs/dbraw/zinc/03/66/31/570036631.db2.gz YMCXEZZCZQBUSB-KTZOAPACSA-N -1 1 481.306 3.306 40 10 JGCBMM CCOc1cc(C=C2C(=O)[N-]C(=S)NC2=O)cc(Br)c1OCc1cccc(F)c1 ZINC000408897039 570067269 /nfs/dbraw/zinc/06/72/69/570067269.db2.gz PXFHTZGCOLTJIR-UHFFFAOYSA-N -1 1 479.327 3.480 40 10 JGCBMM O=C1[N-]C(=S)NC(=O)C1=Cc1ccc(-c2cc(Br)ccc2Br)o1 ZINC000409120261 570135569 /nfs/dbraw/zinc/13/55/69/570135569.db2.gz WAXVOLKVTDKHLU-UHFFFAOYSA-N -1 1 456.115 3.386 40 10 JGCBMM COc1ccc2ccc(OC)c(/C=C3\C(=O)NC(=S)N(c4ccc(C(=O)[O-])cc4)C3=O)c2c1 ZINC000409192103 570162256 /nfs/dbraw/zinc/16/22/56/570162256.db2.gz ACOYJNKTRZQBPO-XDHOZWIPSA-N -1 1 462.483 3.387 40 10 JGCBMM Cc1cc(Br)ccc1N1C(=O)/C(=C/c2ccccc2O[C@H](C)C(=O)[O-])C(=O)NC1=S ZINC000409192372 570162346 /nfs/dbraw/zinc/16/23/46/570162346.db2.gz 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COc1cc(C=C2C(=O)[N-]C(=S)NC2=O)ccc1Oc1ccc(C(F)(F)F)cc1[N+](=O)[O-] ZINC000409084515 570122684 /nfs/dbraw/zinc/12/26/84/570122684.db2.gz MFORCWYPQCMADM-UHFFFAOYSA-N -1 1 467.381 3.329 40 10 JGCBMM CCOc1cc(/C=C2\C(=O)[N-]C(=O)NC2=O)cc(Cl)c1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000409089867 570124434 /nfs/dbraw/zinc/12/44/34/570124434.db2.gz KQEJCPYBFNSJBA-UHFFFAOYSA-N -1 1 476.785 3.097 40 10 JGCBMM CCOc1cc(/C=C2/C(=O)[N-]C(=O)NC2=O)cc(Cl)c1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000409089867 570124435 /nfs/dbraw/zinc/12/44/35/570124435.db2.gz KQEJCPYBFNSJBA-UHFFFAOYSA-N -1 1 476.785 3.097 40 10 JGCBMM CCOc1c(Cl)cc(/C=C2\C(=O)NC(=S)N(c3ccc(C(=O)[O-])cc3)C2=O)cc1OC ZINC000409188554 570161191 /nfs/dbraw/zinc/16/11/91/570161191.db2.gz DBLXZGDKMZWTFZ-RIYZIHGNSA-N -1 1 460.895 3.277 40 10 JGCBMM O=C([O-])c1ccc(N2C(=O)/C(=C\c3ccc(-c4ccccc4[N+](=O)[O-])o3)C(=O)NC2=S)cc1 ZINC000409190088 570161637 /nfs/dbraw/zinc/16/16/37/570161637.db2.gz WCRWLIVQPSRLSX-WJDWOHSUSA-N -1 1 463.427 3.384 40 10 JGCBMM CN(C)c1ccc(-n2cccc2/C=C2\C(=O)NC(=S)N(c3ccc(C(=O)[O-])cc3)C2=O)cc1 ZINC000409192370 570162414 /nfs/dbraw/zinc/16/24/14/570162414.db2.gz BLOPYYDOAKCFOX-XSFVSMFZSA-N -1 1 460.515 3.073 40 10 JGCBMM O=C(COc1c(Cl)cc(/C=C2/C(=O)[N-]C(=O)NC2=O)cc1Cl)Nc1ccccc1Cl ZINC000409250488 570185607 /nfs/dbraw/zinc/18/56/07/570185607.db2.gz MKHLYKBYYFOAPK-UHFFFAOYSA-N -1 1 468.680 3.414 40 10 JGCBMM O=C(COc1c(Cl)cc(/C=C2\C(=O)[N-]C(=O)NC2=O)cc1Cl)Nc1ccccc1Cl ZINC000409250488 570185609 /nfs/dbraw/zinc/18/56/09/570185609.db2.gz MKHLYKBYYFOAPK-UHFFFAOYSA-N -1 1 468.680 3.414 40 10 JGCBMM CCOc1cc(/C=C2/C(=O)[N-]C(=O)NC2=O)cc(Cl)c1OCC(=O)Nc1cccc(C)c1C ZINC000409266747 570188634 /nfs/dbraw/zinc/18/86/34/570188634.db2.gz YESKMWTVQFRNTR-UHFFFAOYSA-N -1 1 471.897 3.122 40 10 JGCBMM CCOc1cc(/C=C2\C(=O)[N-]C(=O)NC2=O)cc(Cl)c1OCC(=O)Nc1cccc(C)c1C ZINC000409266747 570188636 /nfs/dbraw/zinc/18/86/36/570188636.db2.gz YESKMWTVQFRNTR-UHFFFAOYSA-N -1 1 471.897 3.122 40 10 JGCBMM Cc1ccc(NC(=O)COc2c(Cl)cc(/C=C3/C(=O)[N-]C(=O)NC3=O)cc2Cl)cc1C ZINC000409269525 570189003 /nfs/dbraw/zinc/18/90/03/570189003.db2.gz KACLEIUDCGAODK-UHFFFAOYSA-N -1 1 462.289 3.377 40 10 JGCBMM Cc1ccc(NC(=O)COc2c(Cl)cc(/C=C3\C(=O)[N-]C(=O)NC3=O)cc2Cl)cc1C ZINC000409269525 570189004 /nfs/dbraw/zinc/18/90/04/570189004.db2.gz KACLEIUDCGAODK-UHFFFAOYSA-N -1 1 462.289 3.377 40 10 JGCBMM CNS(=O)(=O)c1ccc(N=Cc2c(C)[n-]n(-c3ccc(Br)c(C)c3)c2=O)cc1 ZINC000408533569 570189062 /nfs/dbraw/zinc/18/90/62/570189062.db2.gz OKZVPBDCOHQGCI-BOPFTXTBSA-N -1 1 463.357 3.384 40 10 JGCBMM COc1cc(C=C2SC(=S)[N-]C2=O)ccc1OS(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1 ZINC000409328356 570202891 /nfs/dbraw/zinc/20/28/91/570202891.db2.gz SUTRBZGAFWZUKT-LZYBPNLTSA-N -1 1 466.518 3.168 40 10 JGCBMM