smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCc1ccc(N[C@H]2NC(=O)/C(=C/c3cc(Cl)cc(Cl)c3O)S2)cc1 ZINC000408783952 529689943 /nfs/dbraw/zinc/68/99/43/529689943.db2.gz QYNBQMGHSVVORR-ODZYNRFZSA-N 0 1 395.311 4.861 40 0 GJABMN Fc1cccc(-c2ccc3nc([C@@H]4CCCN(Cc5ccco5)C4)nn3c2)c1 ZINC000306135689 212051559 /nfs/dbraw/zinc/05/15/59/212051559.db2.gz OXXDVTNPSCWADQ-GOSISDBHSA-N 0 1 376.435 4.508 40 0 GJABMN Cc1c[nH]nc1[C@@H]1CCCC[N@H+]1Cc1ccc(-c2ccccc2C(=O)[O-])cc1 ZINC000257268114 212014879 /nfs/dbraw/zinc/01/48/79/212014879.db2.gz MKHHDKYEZGWHAB-NRFANRHFSA-N 0 1 375.472 4.811 40 0 GJABMN Cc1cn[nH]c1[C@@H]1CCCC[N@@H+]1Cc1ccc(-c2ccccc2C(=O)[O-])cc1 ZINC000257268114 212014883 /nfs/dbraw/zinc/01/48/83/212014883.db2.gz MKHHDKYEZGWHAB-NRFANRHFSA-N 0 1 375.472 4.811 40 0 GJABMN Cc1cn[nH]c1[C@@H]1CCCC[N@H+]1Cc1ccc(-c2ccccc2C(=O)[O-])cc1 ZINC000257268114 212014886 /nfs/dbraw/zinc/01/48/86/212014886.db2.gz MKHHDKYEZGWHAB-NRFANRHFSA-N 0 1 375.472 4.811 40 0 GJABMN COc1cc2c(cc1OC)CN(c1cc(NC3CCCC3)nc(C(C)C)n1)CC2 ZINC000329030757 209157793 /nfs/dbraw/zinc/15/77/93/209157793.db2.gz QGFLOQARUYDCKQ-UHFFFAOYSA-N 0 1 396.535 4.534 40 0 GJABMN c1csc([N-]c2nccc([C@H]3CCCC[N@@H+]3Cc3ccc4[nH]ccc4c3)n2)n1 ZINC000072378113 205340020 /nfs/dbraw/zinc/34/00/20/205340020.db2.gz WARVKXIIVPOFBB-LJQANCHMSA-N 0 1 390.516 4.885 40 0 GJABMN O=c1c2c(-c3ccc(Cl)cc3)csc2[nH]c(=S)n1Cc1ccccc1 ZINC000238936933 206124363 /nfs/dbraw/zinc/12/43/63/206124363.db2.gz SPGMBLQMBNMBJK-UHFFFAOYSA-N 0 1 384.913 5.902 40 0 GJABMN O=C([O-])c1cccc(C[N@@H+]2CCCC[C@@H]2c2ncc(Cc3ccccc3)o2)c1 ZINC000257259222 206167265 /nfs/dbraw/zinc/16/72/65/206167265.db2.gz KXJPUWZXTWSMGI-OAQYLSRUSA-N 0 1 376.456 4.691 40 0 GJABMN O=C([O-])c1cccc(C[N@H+]2CCCC[C@@H]2c2ncc(Cc3ccccc3)o2)c1 ZINC000257259222 206167268 /nfs/dbraw/zinc/16/72/68/206167268.db2.gz KXJPUWZXTWSMGI-OAQYLSRUSA-N 0 1 376.456 4.691 40 0 GJABMN CNc1ncccc1CN1CCCC[C@@H]1c1ccc(-c2cccc(OC)c2)nc1 ZINC000257265406 206169546 /nfs/dbraw/zinc/16/95/46/206169546.db2.gz LYNOIYJEZKLZLU-HSZRJFAPSA-N 0 1 388.515 4.921 40 0 GJABMN O=C(OCc1cccc(Cl)c1)[C@H]1CCCN(Cc2cccc(Cl)c2)C1 ZINC000079438705 211156775 /nfs/dbraw/zinc/15/67/75/211156775.db2.gz PBVXAIKUVNEOID-KRWDZBQOSA-N 0 1 378.299 4.949 40 0 GJABMN CCc1nnc(SCc2ccc(NC(=O)c3cccc(OC(C)C)c3)cc2)[nH]1 ZINC000020611458 210352308 /nfs/dbraw/zinc/35/23/08/210352308.db2.gz DFWGWTCGSUEEJT-UHFFFAOYSA-N 0 1 396.516 4.699 40 0 GJABMN CCc1n[nH]c(SCc2ccc(NC(=O)c3cccc(OC(C)C)c3)cc2)n1 ZINC000020611458 210352311 /nfs/dbraw/zinc/35/23/11/210352311.db2.gz DFWGWTCGSUEEJT-UHFFFAOYSA-N 0 1 396.516 4.699 40 0 GJABMN CCn1ncc(CN2CCC[C@H]2c2cc(Cc3cccc(F)c3)cc(C)n2)c1C ZINC000019692032 210282158 /nfs/dbraw/zinc/28/21/58/210282158.db2.gz RTLRNADRQNFLRK-DEOSSOPVSA-N 0 1 392.522 4.982 40 0 GJABMN CN(C)c1ncc(-c2ccccc2)c([C@H]2CCCN2Cc2ccc(F)cc2)n1 ZINC000019690453 210281894 /nfs/dbraw/zinc/28/18/94/210281894.db2.gz VKEBVCPKHRSTFR-OAQYLSRUSA-N 0 1 376.479 4.686 40 0 GJABMN CCCn1nc(C)c(-c2cncn2C[C@@H](c2ccccc2Cl)N(C)C)c1C ZINC000019654610 210277029 /nfs/dbraw/zinc/27/70/29/210277029.db2.gz RORLANLXELQPMY-FQEVSTJZSA-N 0 1 385.943 4.730 40 0 GJABMN Cc1c2ccccc2[nH]c1CN1CCC(n2c3cc(Cl)ccc3oc2=O)CC1 ZINC000072347910 222235691 /nfs/dbraw/zinc/23/56/91/222235691.db2.gz HHNLELTXOJVRAS-UHFFFAOYSA-N 0 1 395.890 4.875 40 0 GJABMN CCOc1ccc(Cl)cc1S(=O)(=O)Nc1cccc(C(F)(F)F)c1 ZINC000408562240 528473870 /nfs/dbraw/zinc/47/38/70/528473870.db2.gz YLEVZYKQNVEQTG-UHFFFAOYSA-N 0 1 379.787 4.558 40 0 GJABMN CCCc1nc2ccc(NS(=O)(=O)c3cc(Cl)ccc3OC)cc2s1 ZINC000022255198 570311163 /nfs/dbraw/zinc/31/11/63/570311163.db2.gz MTDFYTNDYDHPJF-UHFFFAOYSA-N 0 1 396.921 4.712 40 0 GJABMN CCc1nc2ccc(NS(=O)(=O)c3cc(C(C)C)ccc3OC)cc2s1 ZINC000022255216 570311190 /nfs/dbraw/zinc/31/11/90/570311190.db2.gz BEOOKZYQJJGQGN-UHFFFAOYSA-N 0 1 390.530 4.792 40 0 GJABMN Cc1c(Cl)cccc1NC(=O)CN(c1n[nH]c(=S)s1)c1ccccc1 ZINC000007277569 570331111 /nfs/dbraw/zinc/33/11/11/570331111.db2.gz ZDMJPNNITQLLHP-UHFFFAOYSA-N 0 1 390.921 4.939 40 0 GJABMN CCOC(=O)c1cc2[nH]c(-c3cccc(Br)c3)nc2c(Cl)c1 ZINC000226344316 570460321 /nfs/dbraw/zinc/46/03/21/570460321.db2.gz UUVRYHJPIWCPTP-UHFFFAOYSA-N 0 1 379.641 4.823 40 0 GJABMN CC(C)n1c(SCc2cccnc2)nnc1[C@H]1CCCN(Cc2ccco2)C1 ZINC000019454626 570925732 /nfs/dbraw/zinc/92/57/32/570925732.db2.gz TYYIDXYYJUXZQL-SFHVURJKSA-N 0 1 397.548 4.519 40 0 GJABMN CC(C)n1c2ccccc2nc1CN1CCC[C@](O)(c2ccc(F)cc2)CC1 ZINC000019454745 570986707 /nfs/dbraw/zinc/98/67/07/570986707.db2.gz STFGYUGOXOIRGT-HSZRJFAPSA-N 0 1 381.495 4.630 40 0 GJABMN COc1ccc(-c2cc([C@@H]3CCCCCN3Cc3cn(C)nc3C)on2)cc1 ZINC000019583840 571014613 /nfs/dbraw/zinc/01/46/13/571014613.db2.gz IRGQQARKYWSAIN-NRFANRHFSA-N 0 1 380.492 4.509 40 0 GJABMN CC[C@H]1C[N@H+]2CC[C@H]1C[C@@H]2CNC(=O)Nc1ccc(Oc2ccccc2)cc1 ZINC000008300476 291140774 /nfs/dbraw/zinc/14/07/74/291140774.db2.gz WMZGLBPNDYEISB-CMKODMSKSA-N 0 1 379.504 4.721 40 0 biogenic,in-vitro GJABMN O=C([O-])c1ccccc1-c1ccc(C[N@H+]2CC[C@@H](Cc3nccs3)C2)cc1 ZINC000257312902 212022658 /nfs/dbraw/zinc/02/26/58/212022658.db2.gz UQDDVFGWNUDVQD-KRWDZBQOSA-N 0 1 378.497 4.573 40 0 GJABMN Cc1ccc2nc(-c3cccnc3SCC(=O)N3C[C@H](C)C[C@@H](C)C3)[nH]c2c1 ZINC000004903337 204088122 /nfs/dbraw/zinc/08/81/22/204088122.db2.gz YZTZQMGFMBTVGE-HZPDHXFCSA-N 0 1 394.544 4.530 40 0 GJABMN CCOc1cccc(CNCc2ccc(OC)cc2)c1OCc1ccccc1 ZINC000007539520 204242651 /nfs/dbraw/zinc/24/26/51/204242651.db2.gz XRYWSQATVLROBP-UHFFFAOYSA-N 0 1 377.484 4.963 40 0 GJABMN CNc1cccc([C@@H]2CCC[N@H+]2Cc2ccc(-c3ccccc3C(=O)[O-])cc2)n1 ZINC000257267172 212015201 /nfs/dbraw/zinc/01/52/01/212015201.db2.gz MGFGDLFMLYBHNI-QFIPXVFZSA-N 0 1 387.483 4.826 40 0 GJABMN O=C(c1ccc(Cl)cc1)N1CCC[C@H](c2[nH]ncc2-c2ccc(F)cc2)C1 ZINC000072380256 205339881 /nfs/dbraw/zinc/33/98/81/205339881.db2.gz JOKUDHFPGRDXCQ-INIZCTEOSA-N 0 1 383.854 4.889 40 0 GJABMN COc1cccc([C@@H]2CCC[N@H+]2Cc2ccc(-c3ccc(C(=O)[O-])c(O)c3)o2)c1 ZINC000257253818 206168016 /nfs/dbraw/zinc/16/80/16/206168016.db2.gz KAJRHJMQHKSVEV-FQEVSTJZSA-N 0 1 393.439 4.696 40 0 GJABMN Cc1cccc([C@@H]2CCC[N@@H+](Cc3ccc(-c4ccccc4C(=O)[O-])o3)C2)n1 ZINC000257257754 206168792 /nfs/dbraw/zinc/16/87/92/206168792.db2.gz KQYIYRKPHBCBQH-QGZVFWFLSA-N 0 1 376.456 4.728 40 0 GJABMN CCc1ncc(CN2CCC[C@H](c3cc(Cc4ccccc4)cc(C)n3)C2)cn1 ZINC000072356233 211099533 /nfs/dbraw/zinc/09/95/33/211099533.db2.gz JQWMRAXKIMYYOE-QHCPKHFHSA-N 0 1 386.543 4.713 40 0 GJABMN O=C(c1ccc(-c2ccccc2)cc1)N1CC[C@@H](N2CCc3ccccc3C2)C1 ZINC000408613645 534680386 /nfs/dbraw/zinc/68/03/86/534680386.db2.gz ZFPZBIHMXUNCIZ-RUZDIDTESA-N 0 1 382.507 4.626 40 0 GJABMN Cc1ccccc1CN1CCC[C@H]1c1nc(-c2ccc(-c3ccncc3)nc2)no1 ZINC000049155504 560083920 /nfs/dbraw/zinc/08/39/20/560083920.db2.gz YZEAHHDWVZXFLL-QFIPXVFZSA-N 0 1 397.482 4.839 40 0 biogenic,in-vitro GJABMN COc1ccc(OC)c([C@H]2[C@H]3CCCC[C@]3(O)CCN2Cc2ccccc2F)c1 ZINC000005217462 570250411 /nfs/dbraw/zinc/25/04/11/570250411.db2.gz NSRJWEIWAMQCKX-QDSKXPNFSA-N 0 1 399.506 4.711 40 0 GJABMN COc1cc(C)ccc1CN1CCC[C@H]1c1cccc(Nc2nccs2)n1 ZINC000072375730 570340218 /nfs/dbraw/zinc/34/02/18/570340218.db2.gz IVISQLDUXOXMJM-SFHVURJKSA-N 0 1 380.517 4.936 40 0 GJABMN Cc1cccc(Nc2cncc([C@@H]3CCCN3Cc3cn(C)c4ccccc34)n2)n1 ZINC000072376421 570340469 /nfs/dbraw/zinc/34/04/69/570340469.db2.gz MAIZTOAYVHTJRP-QFIPXVFZSA-N 0 1 398.514 4.752 40 0 GJABMN Cc1cc2nc(-c3ccc(Br)c(N)c3)[nH]c2c(Br)c1 ZINC000226343759 570460255 /nfs/dbraw/zinc/46/02/55/570460255.db2.gz LYRKGXYHPJHYCL-UHFFFAOYSA-N 0 1 381.071 4.646 40 0 GJABMN COc1ccccc1CN(CCCn1ccnc1)Cc1ccc2ccccc2n1 ZINC000036740338 570568908 /nfs/dbraw/zinc/56/89/08/570568908.db2.gz MOEHXZGWIHEJRR-UHFFFAOYSA-N 0 1 386.499 4.532 40 0 GJABMN O=C(NCc1ccccc1)[C@H]1CCCN(Cc2c(Cl)cccc2Cl)C1 ZINC000038832780 570584668 /nfs/dbraw/zinc/58/46/68/570584668.db2.gz HZIBEUSJBDGXEP-INIZCTEOSA-N 0 1 377.315 4.522 40 0 GJABMN Cc1nn(-c2cccc(Cl)c2C)c2c1C(C(=O)c1cccs1)CC(=O)N2 ZINC000013996989 570869467 /nfs/dbraw/zinc/86/94/67/570869467.db2.gz RCFLAHVMDLMFCK-GFCCVEGCSA-N 0 1 385.876 4.513 40 0 GJABMN Cc1ccc(NC(=O)CSc2nc(-c3ccc(Cl)cc3Cl)n[nH]2)cc1 ZINC000408528284 231051598 /nfs/dbraw/zinc/05/15/98/231051598.db2.gz VMRWSYNCKHQTSQ-UHFFFAOYSA-N 0 1 393.299 4.818 40 0 GJABMN Oc1cc(Br)c2cc(Br)ccc2c1Br ZINC000001700225 209337073 /nfs/dbraw/zinc/33/70/73/209337073.db2.gz FUMAGZVADXOQSQ-UHFFFAOYSA-N 0 1 380.861 4.833 40 0 GJABMN O=C(c1ccc(Cl)cc1)N(CCN1CCCC1)c1nc2ccccc2s1 ZINC000004968549 204097691 /nfs/dbraw/zinc/09/76/91/204097691.db2.gz PWZPKDXJNTWDFZ-UHFFFAOYSA-N 0 1 385.920 4.692 40 0 GJABMN COc1ccccc1OCCn1c2ccccc2nc1[C@H](C)N1CCCCC1 ZINC000007343621 204240311 /nfs/dbraw/zinc/24/03/11/204240311.db2.gz BTFIAZMZTSOWBV-SFHVURJKSA-N 0 1 379.504 4.671 40 0 GJABMN O=C(NCc1ccccc1)[C@@H]1CCCN(Cc2c(Cl)cccc2Cl)C1 ZINC000038832779 205039166 /nfs/dbraw/zinc/03/91/66/205039166.db2.gz HZIBEUSJBDGXEP-MRXNPFEDSA-N 0 1 377.315 4.522 40 0 GJABMN Cc1ccc(CN(CCCn2ccnc2)Cc2cccn2-c2ccccc2F)o1 ZINC000043277765 205083529 /nfs/dbraw/zinc/08/35/29/205083529.db2.gz HXAQIFKFGNBISD-UHFFFAOYSA-N 0 1 392.478 4.807 40 0 GJABMN CCc1ncc(CN2CCC[C@@H](c3cc(Cc4ccccc4)cc(C)n3)C2)cn1 ZINC000072356234 205331985 /nfs/dbraw/zinc/33/19/85/205331985.db2.gz JQWMRAXKIMYYOE-HSZRJFAPSA-N 0 1 386.543 4.713 40 0 GJABMN CNc1ncccc1CN1CCC[C@H]1c1cccc(Cc2ccccc2F)n1 ZINC000072358221 205333739 /nfs/dbraw/zinc/33/37/39/205333739.db2.gz GMWHFZKWYVERJX-QFIPXVFZSA-N 0 1 376.479 4.585 40 0 GJABMN Cc1nn(-c2ccc(NC(=O)c3ccc(CN4CCCC4)o3)cc2)c(C)c1Cl ZINC000028241200 206037385 /nfs/dbraw/zinc/03/73/85/206037385.db2.gz BHOLSQKMNJPRQW-UHFFFAOYSA-N 0 1 398.894 4.584 40 0 GJABMN Cc1cncnc1[C@H]1CCC[N@@H+](Cc2ccc(-c3ccccc3C(=O)[O-])cc2)C1 ZINC000257265230 206169179 /nfs/dbraw/zinc/16/91/79/206169179.db2.gz LXUZNVKXLJPDLP-FQEVSTJZSA-N 0 1 387.483 4.530 40 0 GJABMN O=C(NCCc1ccc(Cl)cc1)C1CCN(Cc2cccc(Cl)c2)CC1 ZINC000096625804 211344908 /nfs/dbraw/zinc/34/49/08/211344908.db2.gz YEYNGADLOLCZSR-UHFFFAOYSA-N 0 1 391.342 4.564 40 0 GJABMN Cc1nc2c(C)cccn2c1CN1CCC[C@H]1c1cccc(Nc2ccccn2)n1 ZINC000072375784 211104656 /nfs/dbraw/zinc/10/46/56/211104656.db2.gz FTHPUQPFDLMZEB-FQEVSTJZSA-N 0 1 398.514 4.822 40 0 GJABMN CC[C@H](C)Nc1nc(NNc2ccc(Cl)cc2Cl)cc(C(F)(F)F)n1 ZINC000329057169 570215628 /nfs/dbraw/zinc/21/56/28/570215628.db2.gz VVDNHEFDXIUVSZ-QMMMGPOBSA-N 0 1 394.228 4.874 40 0 GJABMN O=C(NC12CC3CC(CC(C3)C1)C2)C1CCN(Cc2ccc(Cl)cc2)CC1 ZINC000039766856 570446130 /nfs/dbraw/zinc/44/61/30/570446130.db2.gz NHDARUAJECLAQO-UHFFFAOYSA-N 0 1 386.967 4.637 40 0 GJABMN COc1cc2nc(-c3ccccc3Br)[nH]c2c(Br)c1 ZINC000226343307 570459936 /nfs/dbraw/zinc/45/99/36/570459936.db2.gz LJWICGCAJGUHDQ-UHFFFAOYSA-N 0 1 382.055 4.764 40 0 GJABMN CSc1ccc(CN2CCC(c3nnsc3-c3cc(C)no3)CC2)cc1 ZINC000012223987 570628469 /nfs/dbraw/zinc/62/84/69/570628469.db2.gz YWBBECICAYDMCW-UHFFFAOYSA-N 0 1 386.546 4.603 40 0 GJABMN Cc1ccc2nc(-c3ccc(SCC(=O)N[C@@H]4CCCC[C@@H]4C)nc3)[nH]c2c1 ZINC000004903406 570646966 /nfs/dbraw/zinc/64/69/66/570646966.db2.gz JARGOQAFTIIGAY-DOTOQJQBSA-N 0 1 394.544 4.720 40 0 GJABMN COc1ccc(CN(Cc2ccccc2)Cc2ccncc2)cc1Cn1cccn1 ZINC000057797066 570703978 /nfs/dbraw/zinc/70/39/78/570703978.db2.gz HPAYKFXUFDWCPC-UHFFFAOYSA-N 0 1 398.510 4.537 40 0 GJABMN CCc1ccc(CN(Cc2ccc(N3CCCC3=O)cc2)Cc2cccnc2)cc1 ZINC000013569131 570850833 /nfs/dbraw/zinc/85/08/33/570850833.db2.gz RKSLSFXLTTWOFF-UHFFFAOYSA-N 0 1 399.538 4.973 40 0 GJABMN O=C1CC[C@@]2(CCCN(Cc3cc(F)ccc3F)CC2)N1Cc1ccccc1 ZINC000585100060 570924147 /nfs/dbraw/zinc/92/41/47/570924147.db2.gz DNBULORGPGEHJB-HSZRJFAPSA-N 0 1 384.470 4.512 40 0 GJABMN CC(C)(C)Nc1nc(Nc2cc(Cl)c(O)c(Cl)c2)cc(C(F)(F)F)n1 ZINC000328968032 571048032 /nfs/dbraw/zinc/04/80/32/571048032.db2.gz CWXGANOXEXUYHQ-UHFFFAOYSA-N 0 1 395.212 4.884 40 0 GJABMN Cc1nc2ccc(CCC(=O)N(Cc3ccccc3)Cc3ncccc3C)cc2[nH]1 ZINC000019237766 210235507 /nfs/dbraw/zinc/23/55/07/210235507.db2.gz 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