smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name c1cncc([C@@H]2CCCC[N@@H+]2Cc2ccc3ccc4cccc5ccc2c3c45)c1 ZINC000002907820 209396579 /nfs/dbraw/zinc/39/65/79/209396579.db2.gz VHIFEWYCVPWPSJ-VWLOTQADSA-N 1 1 376.503 6.706 50 5 GKBAMO Clc1c2ccccc2c(C[N@@H+]2CCc3c4ccccc4[nH]c3C2)c2ccccc12 ZINC000001226146 209316637 /nfs/dbraw/zinc/31/66/37/209316637.db2.gz GTURKYIWPKQWPP-UHFFFAOYSA-N 1 1 396.921 6.686 50 5 GKBAMO Clc1c2ccccc2c(C[N@H+]2CCc3c4ccccc4[nH]c3C2)c2ccccc12 ZINC000001226146 209316642 /nfs/dbraw/zinc/31/66/42/209316642.db2.gz GTURKYIWPKQWPP-UHFFFAOYSA-N 1 1 396.921 6.686 50 5 GKBAMO CC(C)c1ccc([C@@H]2c3cccn3CCC[N@@H+]2Cc2ccc([N+](=O)[O-])cc2)cc1 ZINC000036348021 570630769 /nfs/dbraw/zinc/63/07/69/570630769.db2.gz FPPBHAIJYJOPRY-XMMPIXPASA-N 1 1 389.499 5.515 50 5 GKBAMO CC(C)c1ccc([C@H]2c3cccn3CCC[N@H+]2Cc2cccc([N+](=O)[O-])c2)cc1 ZINC000036348006 570630861 /nfs/dbraw/zinc/63/08/61/570630861.db2.gz JCAGUDKLAZTTCV-DEOSSOPVSA-N 1 1 389.499 5.515 50 5 GKBAMO CC(C)c1ccc([C@H]2c3cccn3CCC[N@@H+]2Cc2cccc([N+](=O)[O-])c2)cc1 ZINC000036348006 570630863 /nfs/dbraw/zinc/63/08/63/570630863.db2.gz JCAGUDKLAZTTCV-DEOSSOPVSA-N 1 1 389.499 5.515 50 5 GKBAMO Cc1ccc(C)c([C@@H]2c3cccn3CCC[N@@H+]2Cc2cccc([N+](=O)[O-])c2)c1 ZINC000036348109 205012787 /nfs/dbraw/zinc/01/27/87/205012787.db2.gz ULDVFHKKZSAGDT-HSZRJFAPSA-N 1 1 375.472 5.008 50 5 GKBAMO Cc1ccc(C[N@@H+]2CCCn3cccc3[C@@H]2c2cccc([N+](=O)[O-])c2)cc1C ZINC000037523497 205027145 /nfs/dbraw/zinc/02/71/45/205027145.db2.gz PLHLFUDUGOQXDJ-QHCPKHFHSA-N 1 1 375.472 5.008 50 5 GKBAMO Cc1ccc(C[N@H+]2CCCn3cccc3[C@@H]2c2cccc([N+](=O)[O-])c2)cc1C ZINC000037523497 205027148 /nfs/dbraw/zinc/02/71/48/205027148.db2.gz PLHLFUDUGOQXDJ-QHCPKHFHSA-N 1 1 375.472 5.008 50 5 GKBAMO COc1ccc([C@@H]2CCC[N@H+]2Cc2ccc(-c3ccccc3[N+](=O)[O-])o2)cc1 ZINC000015836925 570260934 /nfs/dbraw/zinc/26/09/34/570260934.db2.gz RBVNERPDMZVXIP-FQEVSTJZSA-N 1 1 378.428 5.201 50 5 GKBAMO CC(C)c1ccc(C[N@@H+]2CCCn3cccc3[C@@H]2c2ccccc2[N+](=O)[O-])cc1 ZINC000036347805 570630160 /nfs/dbraw/zinc/63/01/60/570630160.db2.gz DLZOVIRRLWDBKQ-DEOSSOPVSA-N 1 1 389.499 5.515 50 5 GKBAMO CC(C)c1ccc(C[N@H+]2CCCn3cccc3[C@@H]2c2ccccc2[N+](=O)[O-])cc1 ZINC000036347805 570630162 /nfs/dbraw/zinc/63/01/62/570630162.db2.gz DLZOVIRRLWDBKQ-DEOSSOPVSA-N 1 1 389.499 5.515 50 5 GKBAMO CC(C)c1ccc([C@H]2c3cccn3CCC[N@@H+]2Cc2ccc([N+](=O)[O-])cc2)cc1 ZINC000036348022 570630934 /nfs/dbraw/zinc/63/09/34/570630934.db2.gz FPPBHAIJYJOPRY-DEOSSOPVSA-N 1 1 389.499 5.515 50 5 GKBAMO CC(C)C[N@@H+](Cc1cccn1Cc1ccc(F)cc1)Cc1cccc([N+](=O)[O-])c1 ZINC000004508853 570824344 /nfs/dbraw/zinc/82/43/44/570824344.db2.gz INMLQTQSIULZDE-UHFFFAOYSA-N 1 1 395.478 5.242 50 5 GKBAMO Cc1cccc(Cn2cccc2C[N@@H+](Cc2ccc([N+](=O)[O-])cc2)CC(C)C)c1 ZINC000096299889 208304695 /nfs/dbraw/zinc/30/46/95/208304695.db2.gz OPTZQIUAWJBMID-UHFFFAOYSA-N 1 1 391.515 5.411 50 5 GKBAMO COc1ccc([C@H]2CCC[N@H+]2Cc2ccc(-c3ccccc3[N+](=O)[O-])o2)cc1 ZINC000015836928 570260830 /nfs/dbraw/zinc/26/08/30/570260830.db2.gz RBVNERPDMZVXIP-HXUWFJFHSA-N 1 1 378.428 5.201 50 5 GKBAMO Cc1cc(C)cc(C[N@H+]2CCCn3cccc3[C@H]2c2ccc([N+](=O)[O-])cc2)c1 ZINC000037522615 571024068 /nfs/dbraw/zinc/02/40/68/571024068.db2.gz BSORVKRBKRNYCS-HSZRJFAPSA-N 1 1 375.472 5.008 50 5 GKBAMO Cc1ccc([C@@H]2c3cccn3CCC[N@H+]2Cc2ccccc2[N+](=O)[O-])cc1C ZINC000037522475 571024087 /nfs/dbraw/zinc/02/40/87/571024087.db2.gz KEMIGDSTTPKJSJ-HSZRJFAPSA-N 1 1 375.472 5.008 50 5 GKBAMO Cc1ccc([C@@H]2c3cccn3CCC[N@@H+]2Cc2ccccc2[N+](=O)[O-])cc1C ZINC000037522475 571024090 /nfs/dbraw/zinc/02/40/90/571024090.db2.gz KEMIGDSTTPKJSJ-HSZRJFAPSA-N 1 1 375.472 5.008 50 5 GKBAMO Cc1ccc([C@@H]2c3cccn3CCC[N@@H+]2Cc2ccc([N+](=O)[O-])cc2)cc1C ZINC000037523147 571024467 /nfs/dbraw/zinc/02/44/67/571024467.db2.gz YTRXBJVXUOMXSF-HSZRJFAPSA-N 1 1 375.472 5.008 50 5 GKBAMO COc1cc2c(cc1OC)C[N@@H+](Cc1c3ccccc3cc3ccccc31)CC2 ZINC000004988961 204099576 /nfs/dbraw/zinc/09/95/76/204099576.db2.gz NVWJHNUBASNECN-UHFFFAOYSA-N 1 1 383.491 5.569 50 5 GKBAMO CC(C)c1ccc([C@@H]2c3cccn3CCC[N@H+]2Cc2cccc([N+](=O)[O-])c2)cc1 ZINC000036348005 205013160 /nfs/dbraw/zinc/01/31/60/205013160.db2.gz JCAGUDKLAZTTCV-XMMPIXPASA-N 1 1 389.499 5.515 50 5 GKBAMO CC(C)c1ccc([C@@H]2c3cccn3CCC[N@@H+]2Cc2cccc([N+](=O)[O-])c2)cc1 ZINC000036348005 205013165 /nfs/dbraw/zinc/01/31/65/205013165.db2.gz JCAGUDKLAZTTCV-XMMPIXPASA-N 1 1 389.499 5.515 50 5 GKBAMO c1cncc([C@H]2CCCC[N@@H+]2Cc2ccc3ccc4cccc5ccc2c3c45)c1 ZINC000002907826 570317863 /nfs/dbraw/zinc/31/78/63/570317863.db2.gz VHIFEWYCVPWPSJ-RUZDIDTESA-N 1 1 376.503 6.706 50 5 GKBAMO O=[N+]([O-])c1ccc(-c2ccc(C[N@@H+]3CC=C(c4ccc(F)cc4)CC3)o2)cc1 ZINC000004985552 570540581 /nfs/dbraw/zinc/54/05/81/570540581.db2.gz OTXYHRGJOYBYSS-UHFFFAOYSA-N 1 1 378.403 5.283 50 5 GKBAMO Cc1cc(C)cc(C[N@H+]2CCCn3cccc3[C@@H]2c2ccc([N+](=O)[O-])cc2)c1 ZINC000037522614 571023938 /nfs/dbraw/zinc/02/39/38/571023938.db2.gz BSORVKRBKRNYCS-QHCPKHFHSA-N 1 1 375.472 5.008 50 5 GKBAMO Cc1ccc([C@H]2c3cccn3CCC[N@@H+]2Cc2ccc([N+](=O)[O-])cc2)cc1C ZINC000037523148 571024650 /nfs/dbraw/zinc/02/46/50/571024650.db2.gz YTRXBJVXUOMXSF-QHCPKHFHSA-N 1 1 375.472 5.008 50 5 GKBAMO Cc1ccc(C[N@@H+]2CCCn3cccc3[C@H]2c2cccc([N+](=O)[O-])c2)cc1C ZINC000037523498 571024886 /nfs/dbraw/zinc/02/48/86/571024886.db2.gz PLHLFUDUGOQXDJ-HSZRJFAPSA-N 1 1 375.472 5.008 50 5 GKBAMO Cc1ccc(C[N@H+]2CCCn3cccc3[C@H]2c2cccc([N+](=O)[O-])c2)cc1C ZINC000037523498 571024890 /nfs/dbraw/zinc/02/48/90/571024890.db2.gz PLHLFUDUGOQXDJ-HSZRJFAPSA-N 1 1 375.472 5.008 50 5 GKBAMO Cc1cc(C)cc(C[N@H+]2CCCn3cccc3[C@@H]2c2ccccc2[N+](=O)[O-])c1 ZINC000037522371 205027783 /nfs/dbraw/zinc/02/77/83/205027783.db2.gz YPPQGMRCNCLFLA-QHCPKHFHSA-N 1 1 375.472 5.008 50 5 GKBAMO Cc1cc(C)cc(C[N@H+]2CCCn3cccc3[C@H]2c2ccccc2[N+](=O)[O-])c1 ZINC000037522372 205027905 /nfs/dbraw/zinc/02/79/05/205027905.db2.gz YPPQGMRCNCLFLA-HSZRJFAPSA-N 1 1 375.472 5.008 50 5 GKBAMO Cc1ccc(C)c([C@H]2c3cccn3CCC[N@@H+]2Cc2cccc([N+](=O)[O-])c2)c1 ZINC000036348110 570630715 /nfs/dbraw/zinc/63/07/15/570630715.db2.gz ULDVFHKKZSAGDT-QHCPKHFHSA-N 1 1 375.472 5.008 50 5 GKBAMO Cc1cccc(C[N@H+]2CCCn3cccc3[C@@H]2c2cccc([N+](=O)[O-])c2)c1C ZINC000037522229 571023545 /nfs/dbraw/zinc/02/35/45/571023545.db2.gz BDYLNLLEYBYUSE-QHCPKHFHSA-N 1 1 375.472 5.008 50 5 GKBAMO C[C@@H]1CCCC[N@H+]1CCCn1cc(-c2ccc([N+](=O)[O-])cc2)sc1=S ZINC000066087817 211000586 /nfs/dbraw/zinc/00/05/86/211000586.db2.gz LNUHETGTSBTIOS-CQSZACIVSA-N 1 1 377.535 5.119 50 5 GKBAMO COc1ccc([N+](=O)[O-])cc1Nc1c2ccc(Cl)cc2[nH+]c2c1CCCC2 ZINC000004924495 204092794 /nfs/dbraw/zinc/09/27/94/204092794.db2.gz QQYSDVCKMLJUJQ-UHFFFAOYSA-N 1 1 383.835 5.427 50 5 GKBAMO Cc1ccc([C@H]2c3cccn3CCC[N@H+]2Cc2ccccc2[N+](=O)[O-])cc1C ZINC000037522476 205027217 /nfs/dbraw/zinc/02/72/17/205027217.db2.gz KEMIGDSTTPKJSJ-QHCPKHFHSA-N 1 1 375.472 5.008 50 5 GKBAMO Cc1ccc([C@H]2c3cccn3CCC[N@@H+]2Cc2ccccc2[N+](=O)[O-])cc1C ZINC000037522476 205027221 /nfs/dbraw/zinc/02/72/21/205027221.db2.gz KEMIGDSTTPKJSJ-QHCPKHFHSA-N 1 1 375.472 5.008 50 5 GKBAMO Cc1cccc(C[N@H+]2CCCn3cccc3[C@H]2c2cccc([N+](=O)[O-])c2)c1C ZINC000037522230 205027495 /nfs/dbraw/zinc/02/74/95/205027495.db2.gz BDYLNLLEYBYUSE-HSZRJFAPSA-N 1 1 375.472 5.008 50 5 GKBAMO COc1ccc([N+](=O)[O-])cc1Nc1c2cc(Cl)ccc2[nH+]c2c1CCCC2 ZINC000004923997 570370588 /nfs/dbraw/zinc/37/05/88/570370588.db2.gz VCZKLNGFOFBHFQ-UHFFFAOYSA-N 1 1 383.835 5.427 50 5 GKBAMO CC(C)c1ccc(C[N@@H+]2CCCn3cccc3[C@H]2c2ccccc2[N+](=O)[O-])cc1 ZINC000036347806 570630241 /nfs/dbraw/zinc/63/02/41/570630241.db2.gz DLZOVIRRLWDBKQ-XMMPIXPASA-N 1 1 389.499 5.515 50 5 GKBAMO CC(C)c1ccc(C[N@H+]2CCCn3cccc3[C@H]2c2ccccc2[N+](=O)[O-])cc1 ZINC000036347806 570630243 /nfs/dbraw/zinc/63/02/43/570630243.db2.gz DLZOVIRRLWDBKQ-XMMPIXPASA-N 1 1 389.499 5.515 50 5 GKBAMO Cc1cc(C)cc(C[N@H+]2CCCn3cccc3[C@@H]2c2cccc([N+](=O)[O-])c2)c1 ZINC000037522231 571023428 /nfs/dbraw/zinc/02/34/28/571023428.db2.gz OLUAATPKAWDKGS-QHCPKHFHSA-N 1 1 375.472 5.008 50 5 GKBAMO Cc1cc(C)cc(C[N@H+]2CCCn3cccc3[C@H]2c2cccc([N+](=O)[O-])c2)c1 ZINC000037522232 571023582 /nfs/dbraw/zinc/02/35/82/571023582.db2.gz OLUAATPKAWDKGS-HSZRJFAPSA-N 1 1 375.472 5.008 50 5 GKBAMO