smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Nc1ccc(S(=O)(=O)c2ccc(NCN3C(=O)NC(=O)C(=O)C3=O)cc2)cc1 ZINC000001666223 557279500 /nfs/dbraw/zinc/27/95/00/557279500.db2.gz JPOVFEACCADFBU-UHFFFAOYSA-N 0 2 402.388 0.959 40 0 in-vitro HCABLN COc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(O)cc3)C2=O)ccc1OCC(N)=O ZINC000008112956 569339651 /nfs/dbraw/zinc/33/96/51/569339651.db2.gz AGGKVSWWMZLOBC-RIYZIHGNSA-N 0 2 411.370 0.931 40 0 HCABLN CCC[C@H]1NC2(C(=O)NC(=O)NC2=O)[C@@H]2C(=O)N(c3cccc4ccccc43)C(=O)[C@H]12 ZINC000009972454 569326542 /nfs/dbraw/zinc/32/65/42/569326542.db2.gz MZCHVIMTBWQPRQ-BMFZPTHFSA-N 0 2 420.425 0.822 40 0 HCABLN CCC[C@H]1NC2(C(=O)NC(=O)NC2=O)[C@@H]2C(=O)N(c3cccc4ccccc43)C(=O)[C@@H]12 ZINC000015277556 569326800 /nfs/dbraw/zinc/32/68/00/569326800.db2.gz MZCHVIMTBWQPRQ-KBMXLJTQSA-N 0 2 420.425 0.822 40 0 HCABLN O=C(c1ccccc1)C(CCc1nn[nH]n1)(CCc1nn[nH]n1)CCc1nn[nH]n1 ZINC000016451259 558792413 /nfs/dbraw/zinc/79/24/13/558792413.db2.gz USYBVOWBBCPOEB-UHFFFAOYSA-N 0 2 408.430 0.293 40 0 HCABLN O=C([O-])[C@H](CC(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)[NH2+]CCO ZINC000016778902 571307962 /nfs/dbraw/zinc/30/79/62/571307962.db2.gz KAWQMYWAGDVKLH-LBPRGKRZSA-N 0 2 414.465 0.308 40 0 HCABLN O=C([O-])[C@@H](CC(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)[NH2+]CCO ZINC000016778904 571307981 /nfs/dbraw/zinc/30/79/81/571307981.db2.gz KAWQMYWAGDVKLH-GFCCVEGCSA-N 0 2 414.465 0.308 40 0 HCABLN COc1cccc(/C=c2/[nH]c(=O)/c(=C/c3cccc(OC)c3OC)[nH]c2=O)c1OC ZINC000017746888 560869832 /nfs/dbraw/zinc/86/98/32/560869832.db2.gz GRCRPGMWRAADHV-UKVBVZPVSA-N 0 2 410.426 0.755 40 0 HCABLN Cc1c(S(=O)(=O)Nc2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)cnn1C ZINC000019214707 558849741 /nfs/dbraw/zinc/84/97/41/558849741.db2.gz GVZRDEAPIGAWTL-UHFFFAOYSA-N 0 2 414.509 0.859 40 0 HCABLN CS(=O)(=O)N1CCc2nc([C@@H]3CCCCN3C(=O)c3ccccn3)[nH]c(=O)c2C1 ZINC000019572627 558930667 /nfs/dbraw/zinc/93/06/67/558930667.db2.gz WSAFNMUTRWMNMR-INIZCTEOSA-N 0 2 417.491 0.850 40 0 HCABLN CS(=O)(=O)N1CCc2nc([C@H]3CCCCN3C(=O)c3ccccn3)[nH]c(=O)c2C1 ZINC000019572630 558930727 /nfs/dbraw/zinc/93/07/27/558930727.db2.gz WSAFNMUTRWMNMR-MRXNPFEDSA-N 0 2 417.491 0.850 40 0 HCABLN CS(=O)(=O)N1CCc2nc([C@@H]3CCCCN3C(=O)c3cccnc3)[nH]c(=O)c2C1 ZINC000019572633 558930717 /nfs/dbraw/zinc/93/07/17/558930717.db2.gz BPESRSRIHZGIBB-INIZCTEOSA-N 0 2 417.491 0.850 40 0 HCABLN CS(=O)(=O)N1CCc2nc([C@H]3CCCCN3C(=O)c3cccnc3)[nH]c(=O)c2C1 ZINC000019572636 558930584 /nfs/dbraw/zinc/93/05/84/558930584.db2.gz BPESRSRIHZGIBB-MRXNPFEDSA-N 0 2 417.491 0.850 40 0 HCABLN COc1ccc(S(=O)(=O)NC[C@H]2C[C@@H]3CC[N@H+]2C[C@@H]3CN2CC[NH+](C)CC2)cc1 ZINC000022926961 291180044 /nfs/dbraw/zinc/18/00/44/291180044.db2.gz OQLDQYURWIOFMZ-GBESFXJTSA-N 0 2 422.595 0.931 40 0 biogenic,in-vitro HCABLN O=c1cc(-c2ccccc2)oc2cc(O)cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c12 ZINC000034011506 560087665 /nfs/dbraw/zinc/08/76/65/560087665.db2.gz IRHAYEHCEVRWSB-QNDFHXLGSA-N 0 2 416.382 0.344 40 0 biogenic,in-vitro HCABLN COC(=O)c1ccc(NC(=O)CN2C(=O)S[C@@H]([C@H]3SC(=O)NC3=O)C2=O)cc1 ZINC000065090511 558970124 /nfs/dbraw/zinc/97/01/24/558970124.db2.gz OGXYTEKHNLQIEC-MNOVXSKESA-N 0 2 423.428 0.827 40 0 HCABLN COC(=O)c1ccc(NC(=O)CN2C(=O)S[C@H]([C@H]3SC(=O)NC3=O)C2=O)cc1 ZINC000065090512 558970112 /nfs/dbraw/zinc/97/01/12/558970112.db2.gz OGXYTEKHNLQIEC-GHMZBOCLSA-N 0 2 423.428 0.827 40 0 HCABLN CS(=O)(=O)N1CCC[C@H](c2cc3nc4c(c(=O)n3[nH]2)CN(C(=O)C2CC2)CC4)C1 ZINC000100234658 559132975 /nfs/dbraw/zinc/13/29/75/559132975.db2.gz MGHIUPMXKKAKMG-ZDUSSCGKSA-N 0 2 419.507 0.869 40 0 HCABLN CS(=O)(=O)N1CCC[C@@H](c2cc3nc4c(c(=O)n3[nH]2)CN(C(=O)C2CC2)CC4)C1 ZINC000100234661 559132966 /nfs/dbraw/zinc/13/29/66/559132966.db2.gz MGHIUPMXKKAKMG-CYBMUJFWSA-N 0 2 419.507 0.869 40 0 HCABLN CCC(=O)N1CCc2nc3cc(C4CCN(C(=O)[C@@H](C)O)CC4)[nH]n3c(=O)c2C1 ZINC000100243085 559133226 /nfs/dbraw/zinc/13/32/26/559133226.db2.gz BLGXSUFXOPQITJ-GFCCVEGCSA-N 0 2 401.467 0.816 40 0 HCABLN CCC(=O)N1CCc2nc3cc(C4CCN(C(=O)[C@H](C)O)CC4)[nH]n3c(=O)c2C1 ZINC000100243087 559133186 /nfs/dbraw/zinc/13/31/86/559133186.db2.gz BLGXSUFXOPQITJ-LBPRGKRZSA-N 0 2 401.467 0.816 40 0 HCABLN COC(=O)c1ccc(NC(=O)CN2C(=O)S[C@@H]([C@@H]3SC(=O)NC3=O)C2=O)cc1 ZINC000101375885 559146669 /nfs/dbraw/zinc/14/66/69/559146669.db2.gz OGXYTEKHNLQIEC-QWRGUYRKSA-N 0 2 423.428 0.827 40 0 HCABLN COC(=O)c1ccc(NC(=O)CN2C(=O)S[C@H]([C@@H]3SC(=O)NC3=O)C2=O)cc1 ZINC000101375888 559146664 /nfs/dbraw/zinc/14/66/64/559146664.db2.gz OGXYTEKHNLQIEC-WDEREUQCSA-N 0 2 423.428 0.827 40 0 HCABLN CCOC(=O)CSc1nnc(NC(=O)CSc2nc(N)cc(=O)[nH]2)s1 ZINC000104556242 559161259 /nfs/dbraw/zinc/16/12/59/559161259.db2.gz BUDCPXGPADCANG-UHFFFAOYSA-N 0 2 402.483 0.590 40 0 HCABLN O=c1[nH]c(=S)[nH]c(O)c1CC(Cc1c(O)[nH]c(=S)[nH]c1=O)c1ccccc1 ZINC000111506625 560772000 /nfs/dbraw/zinc/77/20/00/560772000.db2.gz BGTDPIIHUJBDKJ-UHFFFAOYSA-N 0 2 404.473 0.667 40 0 HCABLN COc1ccc(CCn2c(=O)[nH]c(C(=O)[O-])c(C[NH+]3CCOCC3)c2=O)cc1OC ZINC000222656133 568522399 /nfs/dbraw/zinc/52/23/99/568522399.db2.gz NADQCCDBNPLXGH-UHFFFAOYSA-N 0 2 419.434 0.327 40 0 HCABLN O=C([O-])c1[nH]c(=O)n(-c2cccc(Br)c2)c(=O)c1C[NH+]1CCOCC1 ZINC000222665536 568522777 /nfs/dbraw/zinc/52/27/77/568522777.db2.gz FSMHZDLWDPLKGS-UHFFFAOYSA-N 0 2 410.224 0.819 40 0 HCABLN O=C([O-])c1[nH]c(=O)n(-c2ccc(Br)cc2)c(=O)c1C[NH+]1CCOCC1 ZINC000222666030 568522874 /nfs/dbraw/zinc/52/28/74/568522874.db2.gz ZCNPWYARGYZRBC-UHFFFAOYSA-N 0 2 410.224 0.819 40 0 HCABLN CCC(=O)Nc1nnc(S(=O)(=O)Nc2nnc(SCC(=O)OC)s2)s1 ZINC000222997291 568533733 /nfs/dbraw/zinc/53/37/33/568533733.db2.gz QMQYJRGOCHAVSA-UHFFFAOYSA-N 0 2 424.511 0.804 40 0 HCABLN COC(=O)CSc1nnc(NS(=O)(=O)c2nnc(NC(C)=O)s2)s1 ZINC000223346590 568545908 /nfs/dbraw/zinc/54/59/08/568545908.db2.gz ZWNJIWRNIQIKGJ-UHFFFAOYSA-N 0 2 410.484 0.414 40 0 HCABLN COc1ccc(S(N)(=O)=O)cc1NS(=O)(=O)c1ccc2c(c1)C(=O)NC2=O ZINC000226860568 559274091 /nfs/dbraw/zinc/27/40/91/559274091.db2.gz TZLMIDBGXMYPRZ-UHFFFAOYSA-N 0 2 411.417 0.027 40 0 HCABLN CC1=C(C(N)=O)CC2(CCN(C(=O)Cc3csc(NS(C)(=O)=O)n3)CC2)O1 ZINC000257308688 568807125 /nfs/dbraw/zinc/80/71/25/568807125.db2.gz TXSMBSRSFSJWDI-UHFFFAOYSA-N 0 2 414.509 0.598 40 0 HCABLN Cc1c2c(cc(=O)n1CC[NH+]1CCOCC1)[n-]n(-c1nc3ccccc3s1)c2=O ZINC000334157119 568885681 /nfs/dbraw/zinc/88/56/81/568885681.db2.gz DFCKDXFAPTZVAF-UHFFFAOYSA-O 0 2 412.495 0.985 40 0 HCABLN CC(C)C(=O)N1CC2(C1)CN(C(=O)c1cccc(C(=O)[O-])c1)C[C@@H]1C[C@@H](O)C[N@@H+]12 ZINC000514288918 560033580 /nfs/dbraw/zinc/03/35/80/560033580.db2.gz HBFUCNTTZGGPJD-DLBZAZTESA-N 0 2 401.463 0.513 40 0 biogenic,in-vitro HCABLN CC(C)C(=O)N1CC2(C1)CN(C(=O)c1cccc(C(=O)[O-])c1)C[C@@H]1C[C@@H](O)C[N@H+]12 ZINC000514288918 560033578 /nfs/dbraw/zinc/03/35/78/560033578.db2.gz HBFUCNTTZGGPJD-DLBZAZTESA-N 0 2 401.463 0.513 40 0 biogenic,in-vitro HCABLN CC(C)C(=O)N1CC2(C1)CN(C(=O)c1cccc(C(=O)[O-])c1)C[C@H]1C[C@@H](O)C[N@@H+]12 ZINC000514288925 560033603 /nfs/dbraw/zinc/03/36/03/560033603.db2.gz HBFUCNTTZGGPJD-IAGOWNOFSA-N 0 2 401.463 0.513 40 0 biogenic,in-vitro HCABLN CC(C)C(=O)N1CC2(C1)CN(C(=O)c1cccc(C(=O)[O-])c1)C[C@H]1C[C@@H](O)C[N@H+]12 ZINC000514288925 560033601 /nfs/dbraw/zinc/03/36/01/560033601.db2.gz HBFUCNTTZGGPJD-IAGOWNOFSA-N 0 2 401.463 0.513 40 0 biogenic,in-vitro HCABLN C[NH+](C)CCN([C@@H]1CCS(=O)(=O)C1)S(=O)(=O)c1cc(C(=O)[O-])ccc1Cl ZINC000575426082 569027172 /nfs/dbraw/zinc/02/71/72/569027172.db2.gz MCGKYDCKDGQKEA-GFCCVEGCSA-N 0 2 424.928 0.778 40 0 HCABLN C[NH+](C)CCN([C@H]1CCS(=O)(=O)C1)S(=O)(=O)c1cc(C(=O)[O-])ccc1Cl ZINC000575426083 569027151 /nfs/dbraw/zinc/02/71/51/569027151.db2.gz MCGKYDCKDGQKEA-LBPRGKRZSA-N 0 2 424.928 0.778 40 0 HCABLN Cc1ccc(C(=O)[O-])cc1S(=O)(=O)N(CC[NH+](C)C)[C@H]1CCS(=O)(=O)C1 ZINC000575426699 569027214 /nfs/dbraw/zinc/02/72/14/569027214.db2.gz YJMOTVVFJLHFHZ-AWEZNQCLSA-N 0 2 404.510 0.433 40 0 HCABLN Cc1ccc(C(=O)[O-])cc1S(=O)(=O)N(CC[NH+](C)C)[C@@H]1CCS(=O)(=O)C1 ZINC000575426700 569027196 /nfs/dbraw/zinc/02/71/96/569027196.db2.gz YJMOTVVFJLHFHZ-CQSZACIVSA-N 0 2 404.510 0.433 40 0 HCABLN