smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C(NC(NC(=S)N1CC2CC(C1)c1cccc(=O)n1C2)C(Cl)(Cl)Cl)c1ccc([N+](=O)[O-])cc1 ZINC000002140252 551774909 /nfs/dbraw/zinc/77/49/09/551774909.db2.gz JZJULXMEXPMZDE-CFZJUORYSA-N 0 3 544.848 3.176 50 5 biogenic KGBAHN COc1cc([C@@H]2[C@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)C3ON2c2ccc([N+](=O)[O-])cc2)ccc1O ZINC000018189322 553608059 /nfs/dbraw/zinc/60/80/59/553608059.db2.gz ZRJWELUCTUFVLP-VSKRKVRLSA-N 0 3 506.427 3.268 50 5 KGBAHN CCOC(=O)N1CCC(NCC(=O)Nc2ccc([N+](=O)[O-])cc2C(=O)Nc2cc(OC)cc(OC)c2)CC1 ZINC000020154987 553598922 /nfs/dbraw/zinc/59/89/22/553598922.db2.gz JKLAMQUFOCOODZ-UHFFFAOYSA-N 0 3 529.550 3.013 50 5 KGBAHN COc1ccc(CCNCC(=O)Nc2ccc([N+](=O)[O-])cc2C(=O)Nc2ccc3c(c2)OCCO3)cc1OC ZINC000029749976 553853220 /nfs/dbraw/zinc/85/32/20/553853220.db2.gz HQKXTWWSAQRSOC-UHFFFAOYSA-N 0 3 536.541 3.406 50 5 KGBAHN Cc1ccc(C(=O)N2CCc3nc(N4CCN(C5CCCCC5)CC4)nc(N(C)C)c3C2)cc1[N+](=O)[O-] ZINC000034756347 553999239 /nfs/dbraw/zinc/99/92/39/553999239.db2.gz LNRUDILVOOHNPD-UHFFFAOYSA-N 0 3 507.639 3.412 50 5 KGBAHN CN1C(=O)N(C)C(=O)C2(Cc3cc([N+](=O)[O-])ccc3N3CCN(C(c4ccccc4)c4ccccc4)C[C@@H]32)C1=O ZINC000097955877 553834982 /nfs/dbraw/zinc/83/49/82/553834982.db2.gz IYGIDKBXBKOEFF-RUZDIDTESA-N 0 3 539.592 3.468 50 5 KGBAHN CN1C(=O)N(C)C(=O)C2(Cc3cc([N+](=O)[O-])ccc3N3CCN(C(c4ccccc4)c4ccccc4)C[C@H]32)C1=O ZINC000097955878 553834911 /nfs/dbraw/zinc/83/49/11/553834911.db2.gz IYGIDKBXBKOEFF-VWLOTQADSA-N 0 3 539.592 3.468 50 5 KGBAHN CN(C)CCNc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCN(c2ccc([N+](=O)[O-])c(NCc3ccco3)c2)CC1 ZINC000100136211 554226945 /nfs/dbraw/zinc/22/69/45/554226945.db2.gz OWUDLCXTOJZAKA-UHFFFAOYSA-N 0 3 573.632 3.193 50 5 KGBAHN Cc1cc([N+](=O)[O-])ccc1N1C(=O)C2=C(C(O)n3nnc4ccccc43)N3c4ccccc4C=C[C@H]3C2C1=O ZINC000100843598 554490313 /nfs/dbraw/zinc/49/03/13/554490313.db2.gz WUNSSEYWRRNUQX-OJJQZRKESA-N 0 3 520.505 3.378 50 5 KGBAHN O=C1C2=C(C(O)n3nnc4ccccc43)N3c4ccccc4C=C[C@H]3C2C(=O)N1c1ccc([N+](=O)[O-])cc1 ZINC000100847777 554491462 /nfs/dbraw/zinc/49/14/62/554491462.db2.gz SQRGCEZSXCVBFE-NEWJYFPISA-N 0 3 506.478 3.070 50 5 KGBAHN COc1ccc([N+](=O)[O-])cc1N1C(=O)C2=C(C(O)n3nnc4ccccc43)N3c4ccccc4C=C[C@H]3C2C1=O ZINC000100880445 554506952 /nfs/dbraw/zinc/50/69/52/554506952.db2.gz UZNSUDBNVIWVAC-WAABAYLZSA-N 0 3 536.504 3.078 50 5 KGBAHN COc1cc([C@@H]2[C@@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)C3ON2c2ccc([N+](=O)[O-])cc2)ccc1O ZINC000101176229 554663889 /nfs/dbraw/zinc/66/38/89/554663889.db2.gz ZRJWELUCTUFVLP-BDTNDASRSA-N 0 3 506.427 3.268 50 5 KGBAHN CN1CCN(CCCNC(=O)c2cnn(-c3ccc([N+](=O)[O-])cc3)c2C2CCN(C(=O)OC(C)(C)C)CC2)CC1 ZINC000102132464 554886661 /nfs/dbraw/zinc/88/66/61/554886661.db2.gz JHMWDAFJXVBZRM-UHFFFAOYSA-N 0 3 555.680 3.262 50 5 KGBAHN COc1cc([C@@H]2[C@@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)C3ON2c2ccc([N+](=O)[O-])cc2)ccc1O ZINC000143609365 571456326 /nfs/dbraw/zinc/45/63/26/571456326.db2.gz ZRJWELUCTUFVLP-BHDDXSALSA-N 0 3 506.427 3.268 50 5 KGBAHN O=C1C2=C(C(O)n3nnc4ccccc43)N3c4ccccc4C=C[C@@H]3C2C(=O)N1c1ccc([N+](=O)[O-])cc1 ZINC000247342314 572241658 /nfs/dbraw/zinc/24/16/58/572241658.db2.gz SQRGCEZSXCVBFE-NAVOZUGXSA-N 0 3 506.478 3.070 50 5 KGBAHN O=C1C2=C(C(O)n3nnc4ccccc43)N3c4ccccc4C=C[C@@H]3C2C(=O)N1c1ccc([N+](=O)[O-])cc1 ZINC000247342338 572241664 /nfs/dbraw/zinc/24/16/64/572241664.db2.gz SQRGCEZSXCVBFE-SBFWRKJZSA-N 0 3 506.478 3.070 50 5 KGBAHN O=C1C2=C(C(O)n3nnc4ccccc43)N3c4ccccc4C=C[C@H]3C2C(=O)N1c1ccc([N+](=O)[O-])cc1 ZINC000247342356 572241585 /nfs/dbraw/zinc/24/15/85/572241585.db2.gz SQRGCEZSXCVBFE-ZJZGAYNASA-N 0 3 506.478 3.070 50 5 KGBAHN Cc1cc([N+](=O)[O-])ccc1N1C(=O)C2=C(C(O)n3nnc4ccccc43)N3c4ccccc4C=C[C@H]3C2C1=O ZINC000248130846 572254531 /nfs/dbraw/zinc/25/45/31/572254531.db2.gz WUNSSEYWRRNUQX-QORCZRPOSA-N 0 3 520.505 3.378 50 5 KGBAHN Cc1cc([N+](=O)[O-])ccc1N1C(=O)C2=C(C(O)n3nnc4ccccc43)N3c4ccccc4C=C[C@@H]3C2C1=O ZINC000248130853 572254629 /nfs/dbraw/zinc/25/46/29/572254629.db2.gz WUNSSEYWRRNUQX-ROHNOIKCSA-N 0 3 520.505 3.378 50 5 KGBAHN Cc1cc([N+](=O)[O-])ccc1N1C(=O)C2=C(C(O)n3nnc4ccccc43)N3c4ccccc4C=C[C@@H]3C2C1=O ZINC000248130859 572254616 /nfs/dbraw/zinc/25/46/16/572254616.db2.gz WUNSSEYWRRNUQX-WSOYEBOPSA-N 0 3 520.505 3.378 50 5 KGBAHN COc1ccc([N+](=O)[O-])cc1N1C(=O)C2=C(C(O)n3nnc4ccccc43)N3c4ccccc4C=C[C@@H]3C2C1=O ZINC000248148660 572255617 /nfs/dbraw/zinc/25/56/17/572255617.db2.gz UZNSUDBNVIWVAC-AKAGGGOCSA-N 0 3 536.504 3.078 50 5 KGBAHN COc1ccc([N+](=O)[O-])cc1N1C(=O)C2=C(C(O)n3nnc4ccccc43)N3c4ccccc4C=C[C@@H]3C2C1=O ZINC000248148663 572255538 /nfs/dbraw/zinc/25/55/38/572255538.db2.gz UZNSUDBNVIWVAC-OCFYOKIWSA-N 0 3 536.504 3.078 50 5 KGBAHN COc1ccc([N+](=O)[O-])cc1N1C(=O)C2=C(C(O)n3nnc4ccccc43)N3c4ccccc4C=C[C@H]3C2C1=O ZINC000248149386 572255631 /nfs/dbraw/zinc/25/56/31/572255631.db2.gz UZNSUDBNVIWVAC-VDVKDMFPSA-N 0 3 536.504 3.078 50 5 KGBAHN