smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(=O)Nc1ccc2nc(C[NH+](CCc3ccccc3)C[C@@H]3CCC[N@@H+](C)C3)ccc2c1 ZINC000012449001 519734784 /nfs/dbraw/zinc/73/47/84/519734784.db2.gz UIPHMKNFKMVDHO-HSZRJFAPSA-N 2 1 430.596 4.580 10 0 IJAEMP CC(=O)Nc1ccc2nc(C[NH+](CCc3ccccc3)C[C@@H]3CCC[N@H+](C)C3)ccc2c1 ZINC000012449001 519734787 /nfs/dbraw/zinc/73/47/87/519734787.db2.gz UIPHMKNFKMVDHO-HSZRJFAPSA-N 2 1 430.596 4.580 10 0 IJAEMP CC(=O)Nc1ccc2nc(C[N@@H+](CCc3ccccc3)C[C@@H]3CCC[NH+](C)C3)ccc2c1 ZINC000012449001 519734788 /nfs/dbraw/zinc/73/47/88/519734788.db2.gz UIPHMKNFKMVDHO-HSZRJFAPSA-N 2 1 430.596 4.580 10 0 IJAEMP CC(=O)Nc1ccc2nc(C[N@H+](CCc3ccccc3)C[C@@H]3CCC[NH+](C)C3)ccc2c1 ZINC000012449001 519734790 /nfs/dbraw/zinc/73/47/90/519734790.db2.gz UIPHMKNFKMVDHO-HSZRJFAPSA-N 2 1 430.596 4.580 10 0 IJAEMP CC(C)Oc1ccc(C[N@@H+]2CCOc3ccc(C[NH+](C)CCc4ccccn4)cc3C2)cc1 ZINC000012246927 519779227 /nfs/dbraw/zinc/77/92/27/519779227.db2.gz ZPGHDYIUQWVNGR-UHFFFAOYSA-N 2 1 445.607 4.938 10 0 IJAEMP CC(C)Oc1ccc(C[N@H+]2CCOc3ccc(C[NH+](C)CCc4ccccn4)cc3C2)cc1 ZINC000012246927 519779228 /nfs/dbraw/zinc/77/92/28/519779228.db2.gz ZPGHDYIUQWVNGR-UHFFFAOYSA-N 2 1 445.607 4.938 10 0 IJAEMP CC(C)Oc1ccc(C[NH+]2CCOc3ccc(C[N@H+](C)CCc4ccccn4)cc3C2)cc1 ZINC000012246927 519779229 /nfs/dbraw/zinc/77/92/29/519779229.db2.gz ZPGHDYIUQWVNGR-UHFFFAOYSA-N 2 1 445.607 4.938 10 0 IJAEMP CC(C)Oc1ccc(C[NH+]2CCOc3ccc(C[N@@H+](C)CCc4ccccn4)cc3C2)cc1 ZINC000012246927 519779230 /nfs/dbraw/zinc/77/92/30/519779230.db2.gz ZPGHDYIUQWVNGR-UHFFFAOYSA-N 2 1 445.607 4.938 10 0 IJAEMP C[N@@H+](Cc1cccnc1)[C@H](Cc1ccccc1)C1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000012135950 523417424 /nfs/dbraw/zinc/41/74/24/523417424.db2.gz AUYCLXZSPZHTRD-AREMUKBSSA-N 2 1 443.591 4.766 10 0 IJAEMP CC[NH+](CC)CCN1C(=O)CC[C@@H]2C[N@H+](Cc3ccc(-c4ccccc4C)cc3)CC[C@@H]21 ZINC000012053472 556393166 /nfs/dbraw/zinc/39/31/66/556393166.db2.gz VWPQVPDAUZFNDZ-VPUSJEBWSA-N 2 1 433.640 4.817 10 0 IJAEMP COCC[N@@H+](Cc1ccc2cc(F)ccc2n1)C[C@H]1CCC[NH+](C2Cc3ccccc3C2)C1 ZINC000011817601 556360129 /nfs/dbraw/zinc/36/01/29/556360129.db2.gz MLPFOLUBYOWWON-OAQYLSRUSA-N 2 1 447.598 4.702 10 0 IJAEMP COCC[N@H+](Cc1ccc2cc(F)ccc2n1)C[C@H]1CCC[NH+](C2Cc3ccccc3C2)C1 ZINC000011817601 556360131 /nfs/dbraw/zinc/36/01/31/556360131.db2.gz MLPFOLUBYOWWON-OAQYLSRUSA-N 2 1 447.598 4.702 10 0 IJAEMP COCC[NH+](Cc1ccc2cc(F)ccc2n1)C[C@H]1CCC[N@@H+](C2Cc3ccccc3C2)C1 ZINC000011817601 556360134 /nfs/dbraw/zinc/36/01/34/556360134.db2.gz MLPFOLUBYOWWON-OAQYLSRUSA-N 2 1 447.598 4.702 10 0 IJAEMP COCC[NH+](Cc1ccc2cc(F)ccc2n1)C[C@H]1CCC[N@H+](C2Cc3ccccc3C2)C1 ZINC000011817601 556360136 /nfs/dbraw/zinc/36/01/36/556360136.db2.gz MLPFOLUBYOWWON-OAQYLSRUSA-N 2 1 447.598 4.702 10 0 IJAEMP FC(F)Oc1ccc(C[N@H+]2CCC[C@H](c3ccnc(SCC[NH+]4CCCC4)n3)C2)cc1 ZINC000012281579 527695577 /nfs/dbraw/zinc/69/55/77/527695577.db2.gz WWQACGJAYFQNEY-IBGZPJMESA-N 2 1 448.583 4.646 10 0 IJAEMP CCOc1cc(C[NH2+]CCC[NH+](C)C)cc(Br)c1OCc1ccc(C)cc1 ZINC000020874739 520712752 /nfs/dbraw/zinc/71/27/52/520712752.db2.gz ABTFBPVALKDHDW-UHFFFAOYSA-N 2 1 435.406 4.777 10 0 IJAEMP Cc1nn(C)cc1C[N@@H+](C)[C@H](Cc1ccccc1F)C1CC[NH+](Cc2ccccc2)CC1 ZINC000014996859 557839540 /nfs/dbraw/zinc/83/95/40/557839540.db2.gz TUPMYXZYXCIMOX-HHHXNRCGSA-N 2 1 434.603 4.823 10 0 IJAEMP COCC[N@H+](Cc1ccc2cccc(F)c2n1)CC1CC[NH+](Cc2ccccc2F)CC1 ZINC000055245359 569300124 /nfs/dbraw/zinc/30/01/24/569300124.db2.gz CSARVOSPTFWIOH-UHFFFAOYSA-N 2 1 439.550 4.874 10 0 IJAEMP COCC[N@@H+]1CC[C@H](C[NH+](C)Cc2cn(-c3ccc(C)cc3)nc2-c2cccc(C)c2)C1 ZINC000012443133 523869122 /nfs/dbraw/zinc/86/91/22/523869122.db2.gz JHZZWTYHSIKNTC-HSZRJFAPSA-N 2 1 432.612 4.556 10 0 IJAEMP COCC[N@H+]1CC[C@H](C[NH+](C)Cc2cn(-c3ccc(C)cc3)nc2-c2cccc(C)c2)C1 ZINC000012443133 523869129 /nfs/dbraw/zinc/86/91/29/523869129.db2.gz JHZZWTYHSIKNTC-HSZRJFAPSA-N 2 1 432.612 4.556 10 0 IJAEMP COCC[NH+]1CC[C@H](C[N@H+](C)Cc2cn(-c3ccc(C)cc3)nc2-c2cccc(C)c2)C1 ZINC000012443133 523869134 /nfs/dbraw/zinc/86/91/34/523869134.db2.gz JHZZWTYHSIKNTC-HSZRJFAPSA-N 2 1 432.612 4.556 10 0 IJAEMP COCC[NH+]1CC[C@H](C[N@@H+](C)Cc2cn(-c3ccc(C)cc3)nc2-c2cccc(C)c2)C1 ZINC000012443133 523869142 /nfs/dbraw/zinc/86/91/42/523869142.db2.gz JHZZWTYHSIKNTC-HSZRJFAPSA-N 2 1 432.612 4.556 10 0 IJAEMP OCC[NH2+]CCC[NH2+]Cc1c(OCc2ccc(Cl)cc2Cl)ccc2ccccc21 ZINC000013732824 556296371 /nfs/dbraw/zinc/29/63/71/556296371.db2.gz PHALEJALACNRES-UHFFFAOYSA-N 2 1 433.379 4.787 10 0 IJAEMP FC(F)Oc1ccc(C[N@H+]2CCC[C@@H](c3ccnc(SCC[NH+]4CCCC4)n3)C2)cc1 ZINC000012281578 527695811 /nfs/dbraw/zinc/69/58/11/527695811.db2.gz WWQACGJAYFQNEY-LJQANCHMSA-N 2 1 448.583 4.646 10 0 IJAEMP CC(=O)Nc1ccc2nc(C[NH+](CCc3ccccc3)C[C@H]3CCC[N@@H+](C)C3)ccc2c1 ZINC000012449002 519734927 /nfs/dbraw/zinc/73/49/27/519734927.db2.gz UIPHMKNFKMVDHO-QHCPKHFHSA-N 2 1 430.596 4.580 10 0 IJAEMP CC(=O)Nc1ccc2nc(C[NH+](CCc3ccccc3)C[C@H]3CCC[N@H+](C)C3)ccc2c1 ZINC000012449002 519734929 /nfs/dbraw/zinc/73/49/29/519734929.db2.gz UIPHMKNFKMVDHO-QHCPKHFHSA-N 2 1 430.596 4.580 10 0 IJAEMP CC(=O)Nc1ccc2nc(C[N@@H+](CCc3ccccc3)C[C@H]3CCC[NH+](C)C3)ccc2c1 ZINC000012449002 519734931 /nfs/dbraw/zinc/73/49/31/519734931.db2.gz UIPHMKNFKMVDHO-QHCPKHFHSA-N 2 1 430.596 4.580 10 0 IJAEMP CC(=O)Nc1ccc2nc(C[N@H+](CCc3ccccc3)C[C@H]3CCC[NH+](C)C3)ccc2c1 ZINC000012449002 519734932 /nfs/dbraw/zinc/73/49/32/519734932.db2.gz UIPHMKNFKMVDHO-QHCPKHFHSA-N 2 1 430.596 4.580 10 0 IJAEMP C[N@@H+](Cc1cccnc1)[C@@H](Cc1ccccc1)C1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000012135948 523419148 /nfs/dbraw/zinc/41/91/48/523419148.db2.gz AUYCLXZSPZHTRD-SANMLTNESA-N 2 1 443.591 4.766 10 0 IJAEMP COCC[N@H+](Cc1ccnc2ccccc12)CC1CC[NH+](Cc2ccccc2OC)CC1 ZINC000055168664 556737010 /nfs/dbraw/zinc/73/70/10/556737010.db2.gz NKHMXODPVAZABT-UHFFFAOYSA-N 2 1 433.596 4.604 10 0 IJAEMP COCC[N@@H+]1CC[C@@H](C[NH+](C)Cc2cn(-c3ccc(C)cc3)nc2-c2cccc(C)c2)C1 ZINC000012443131 523860819 /nfs/dbraw/zinc/86/08/19/523860819.db2.gz JHZZWTYHSIKNTC-QHCPKHFHSA-N 2 1 432.612 4.556 10 0 IJAEMP COCC[N@H+]1CC[C@@H](C[NH+](C)Cc2cn(-c3ccc(C)cc3)nc2-c2cccc(C)c2)C1 ZINC000012443131 523860824 /nfs/dbraw/zinc/86/08/24/523860824.db2.gz JHZZWTYHSIKNTC-QHCPKHFHSA-N 2 1 432.612 4.556 10 0 IJAEMP COCC[NH+]1CC[C@@H](C[N@H+](C)Cc2cn(-c3ccc(C)cc3)nc2-c2cccc(C)c2)C1 ZINC000012443131 523860829 /nfs/dbraw/zinc/86/08/29/523860829.db2.gz JHZZWTYHSIKNTC-QHCPKHFHSA-N 2 1 432.612 4.556 10 0 IJAEMP COCC[NH+]1CC[C@@H](C[N@@H+](C)Cc2cn(-c3ccc(C)cc3)nc2-c2cccc(C)c2)C1 ZINC000012443131 523860833 /nfs/dbraw/zinc/86/08/33/523860833.db2.gz JHZZWTYHSIKNTC-QHCPKHFHSA-N 2 1 432.612 4.556 10 0 IJAEMP COCC[N@@H+](Cc1ccc2cc(F)ccc2n1)C[C@@H]1CCC[NH+](C2Cc3ccccc3C2)C1 ZINC000011817600 556359885 /nfs/dbraw/zinc/35/98/85/556359885.db2.gz MLPFOLUBYOWWON-NRFANRHFSA-N 2 1 447.598 4.702 10 0 IJAEMP COCC[N@H+](Cc1ccc2cc(F)ccc2n1)C[C@@H]1CCC[NH+](C2Cc3ccccc3C2)C1 ZINC000011817600 556359889 /nfs/dbraw/zinc/35/98/89/556359889.db2.gz MLPFOLUBYOWWON-NRFANRHFSA-N 2 1 447.598 4.702 10 0 IJAEMP COCC[NH+](Cc1ccc2cc(F)ccc2n1)C[C@@H]1CCC[N@@H+](C2Cc3ccccc3C2)C1 ZINC000011817600 556359891 /nfs/dbraw/zinc/35/98/91/556359891.db2.gz MLPFOLUBYOWWON-NRFANRHFSA-N 2 1 447.598 4.702 10 0 IJAEMP COCC[NH+](Cc1ccc2cc(F)ccc2n1)C[C@@H]1CCC[N@H+](C2Cc3ccccc3C2)C1 ZINC000011817600 556359895 /nfs/dbraw/zinc/35/98/95/556359895.db2.gz MLPFOLUBYOWWON-NRFANRHFSA-N 2 1 447.598 4.702 10 0 IJAEMP Cc1nn(C)cc1C[N@@H+](C)[C@@H](Cc1ccccc1F)C1CC[NH+](Cc2ccccc2)CC1 ZINC000014996856 557839487 /nfs/dbraw/zinc/83/94/87/557839487.db2.gz TUPMYXZYXCIMOX-MHZLTWQESA-N 2 1 434.603 4.823 10 0 IJAEMP