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(CCN1CCCCC1)Nc1ccc2c(c1)[nH]c1cc(NC(=O)CC[NH+]3CCCCC3)ccc1c2=O ZINC000028393923 561922777 /nfs/dbraw/zinc/92/27/77/561922777.db2.gz SIFRIGLNJULFCF-UHFFFAOYSA-N 1 3 503.647 4.310 1 5 KIBFHO O=C(CCN1CCCCC1)Nc1ccc2[nH]c3ccc(NC(=O)CC[NH+]4CCCCC4)cc3c(=O)c2c1 ZINC000028395612 561922999 /nfs/dbraw/zinc/92/29/99/561922999.db2.gz IDUUHJZJFNJEON-UHFFFAOYSA-N 1 3 503.647 4.310 1 5 KIBFHO COc1ccccc1CNCCCCn1c(=O)c2ccc3c(=O)n(CCCC[NH2+]Cc4ccccc4OC)c(=O)c4ccc(c1=O)c2c34 ZINC000049722815 562672577 /nfs/dbraw/zinc/67/25/77/562672577.db2.gz PMXSHJZMUOBYQO-UHFFFAOYSA-N 1 3 648.760 4.223 1 5 KIBFHO CN(C)CCN1C(=O)c2c3c4ccccc4[nH]c3c3c(c4ccccc4n3CCOCC[NH+](C)C)c2C1=O ZINC000073168536 562734702 /nfs/dbraw/zinc/73/47/02/562734702.db2.gz KDXFTXDHGWJADE-UHFFFAOYSA-N 1 3 511.626 4.165 1 5 KIBFHO Cc1cc(C)c2cccc(OCc3c(Cl)ccc(S(=O)(=O)[N-]C4(C(=O)N5CC[N+]6(CC5)CC[N+](C)(C)CC6)CCOCC4)c3Cl)c2n1 ZINC000082178794 562741818 /nfs/dbraw/zinc/74/18/18/562741818.db2.gz OYRVSOVPWBWKJP-UHFFFAOYSA-N 1 3 706.737 4.314 1 5 KIBFHO CC[C@H]([NH2+]C)C(=O)N[C@@H]1C(=O)N2[C@H](CC[C@H]2C(=O)NC(c2ccccc2)c2ccccc2)CC[C@@H]1CCNCc1ccc([N+](=O)[O-])cc1 ZINC000082182083 562742080 /nfs/dbraw/zinc/74/20/80/562742080.db2.gz CQDFDYIAENVHDT-SDDWGXRISA-N 1 3 654.812 4.233 1 5 KIBFHO C[NH+](C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)[N-]c2ccc(N3CC[NH2+]CC3)cc2)cc1[N+](=O)[O-] ZINC000084758866 562752783 /nfs/dbraw/zinc/75/27/83/562752783.db2.gz CVFFUCGJYBTGIV-HSZRJFAPSA-N 1 3 584.768 4.330 1 5 KIBFHO CN(C)CCCn1c(=O)c2ccc(NCCC[N@@H+](C)CCCN3C(=O)c4cccc5cccc(c54)C3=O)c3c(=O)c4ccccc4n(c23)c1=O ZINC000150556508 562844736 /nfs/dbraw/zinc/84/47/36/562844736.db2.gz RXCYGKGPMYQOSO-UHFFFAOYSA-N 1 3 672.786 4.091 1 5 KIBFHO CN(C)CCCn1c(=O)c2ccc(NCCC[N@H+](C)CCCN3C(=O)c4cccc5cccc(c54)C3=O)c3c(=O)c4ccccc4n(c23)c1=O ZINC000150556508 562844735 /nfs/dbraw/zinc/84/47/35/562844735.db2.gz RXCYGKGPMYQOSO-UHFFFAOYSA-N 1 3 672.786 4.091 1 5 KIBFHO O=C(CCN1CCCC[C@@H]1CCO)Nc1ccc2[nH]c3cc(NC(=O)CC[N@H+]4CCCC[C@@H]4CCO)ccc3c(=O)c2c1 ZINC000169723117 562871347 /nfs/dbraw/zinc/87/13/47/562871347.db2.gz JCDJTQVXTSHHLI-CLJLJLNGSA-N 1 3 591.753 4.225 1 5 KIBFHO O=C(CCN1CCCC[C@@H]1CCO)Nc1ccc2[nH]c3cc(NC(=O)CC[N@@H+]4CCCC[C@@H]4CCO)ccc3c(=O)c2c1 ZINC000169723117 562871346 /nfs/dbraw/zinc/87/13/46/562871346.db2.gz JCDJTQVXTSHHLI-CLJLJLNGSA-N 1 3 591.753 4.225 1 5 KIBFHO O=C(CCN1CCCC[C@@H]1CCO)Nc1ccc2[nH]c3cc(NC(=O)CC[N@H+]4CCCC[C@H]4CCO)ccc3c(=O)c2c1 ZINC000169723118 562871341 /nfs/dbraw/zinc/87/13/41/562871341.db2.gz JCDJTQVXTSHHLI-FTJBHMTQSA-N 1 3 591.753 4.225 1 5 KIBFHO O=C(CCN1CCCC[C@@H]1CCO)Nc1ccc2[nH]c3cc(NC(=O)CC[N@@H+]4CCCC[C@H]4CCO)ccc3c(=O)c2c1 ZINC000169723118 562871340 /nfs/dbraw/zinc/87/13/40/562871340.db2.gz JCDJTQVXTSHHLI-FTJBHMTQSA-N 1 3 591.753 4.225 1 5 KIBFHO COC(=O)[C@H](CCCC[NH3+])NC(=O)COc1cc2oc3cc(OCC(=O)N[C@@H](CCCC[NH3+])C(=O)OC)c(OC)c(CC=C(C)C)c3c(=O)c2c([O-])c1CC=C(C)C ZINC000206885657 562876573 /nfs/dbraw/zinc/87/65/73/562876573.db2.gz YREDHELFXHVRHK-VMPREFPWSA-N 1 3 810.942 4.009 1 5 KIBFHO COC(=O)[C@H](CCCC[NH3+])NC(=O)COc1cc2oc3cc(OCC(=O)N[C@@H](CCCC[NH3+])C(=O)OC)c(OC)c(CC=C(C)C)c3c([O-])c-2c(=O)c1CC=C(C)C ZINC000206885657 562876572 /nfs/dbraw/zinc/87/65/72/562876572.db2.gz YREDHELFXHVRHK-VMPREFPWSA-N 1 3 810.942 4.009 1 5 KIBFHO COC(=O)[C@@H](CCCC[NH3+])NC(=O)COc1cc2oc3cc(OCC(=O)N[C@@H](CCCC[NH3+])C(=O)OC)c(CC=C(C)C)c([O-])c3c(=O)c2c(CC=C(C)C)c1OC ZINC000206885703 562876567 /nfs/dbraw/zinc/87/65/67/562876567.db2.gz YREDHELFXHVRHK-URLMMPGGSA-N 1 3 810.942 4.009 1 5 KIBFHO COC(=O)[C@@H](CCCC[NH3+])NC(=O)COc1cc2oc3cc(OCC(=O)N[C@@H](CCCC[NH3+])C(=O)OC)c(CC=C(C)C)c(=O)c-3c([O-])c2c(CC=C(C)C)c1OC ZINC000206885703 562876566 /nfs/dbraw/zinc/87/65/66/562876566.db2.gz YREDHELFXHVRHK-URLMMPGGSA-N 1 3 810.942 4.009 1 5 KIBFHO COC(=O)[C@@H](CCCC[NH3+])NC(=O)COc1cc2oc3cc(OCC(=O)N[C@@H](CCCC[NH3+])C(=O)OC)c(OC)c(CC=C(C)C)c3c(=O)c2c([O-])c1CC=C(C)C ZINC000206885750 562876564 /nfs/dbraw/zinc/87/65/64/562876564.db2.gz YREDHELFXHVRHK-WDYNHAJCSA-N 1 3 810.942 4.009 1 5 KIBFHO COC(=O)[C@@H](CCCC[NH3+])NC(=O)COc1cc2oc3cc(OCC(=O)N[C@@H](CCCC[NH3+])C(=O)OC)c(OC)c(CC=C(C)C)c3c([O-])c-2c(=O)c1CC=C(C)C ZINC000206885750 562876563 /nfs/dbraw/zinc/87/65/63/562876563.db2.gz YREDHELFXHVRHK-WDYNHAJCSA-N 1 3 810.942 4.009 1 5 KIBFHO COC(=O)[C@@H](CCCC[NH3+])NC(=O)COc1cc2oc3cc(OCC(=O)N[C@H](CCCC[NH3+])C(=O)OC)c(OC)c(CC=C(C)C)c3c(=O)c2c([O-])c1CC=C(C)C ZINC000206885793 562876587 /nfs/dbraw/zinc/87/65/87/562876587.db2.gz YREDHELFXHVRHK-FQLXRVMXSA-N 1 3 810.942 4.009 1 5 KIBFHO COC(=O)[C@@H](CCCC[NH3+])NC(=O)COc1cc2oc3cc(OCC(=O)N[C@H](CCCC[NH3+])C(=O)OC)c(OC)c(CC=C(C)C)c3c([O-])c-2c(=O)c1CC=C(C)C ZINC000206885793 562876586 /nfs/dbraw/zinc/87/65/86/562876586.db2.gz YREDHELFXHVRHK-FQLXRVMXSA-N 1 3 810.942 4.009 1 5 KIBFHO