smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COC[C@H]1CCCN1C(=O)CC[C@H]1CNC(=O)[C@@H]2[C@@H](CCN2C2CC[NH+](C)CC2)[N@H+]1C ZINC000022923579 556341962 /nfs/dbraw/zinc/34/19/62/556341962.db2.gz DRYZDRSGLAAUKU-HIUFNZKISA-N 2 1 435.613 0.371 40 0 biogenic,in-vitro ICABMP COCCNC(=S)NC[C@H]1C[C@@H]2CCN1C[C@@H]2C[NH+]1CCN(c2ncccn2)CC1 ZINC000067870884 291312641 /nfs/dbraw/zinc/31/26/41/291312641.db2.gz DJXFIGZRSCBWTO-GBESFXJTSA-N 2 1 433.626 0.420 40 0 biogenic,in-vitro ICABMP C[NH+](C)CC(=O)N1CCN(c2ccc3ccc(C(=O)N4CCC[N@@H+](C)CC4)cn32)CC1 ZINC000096267387 557193224 /nfs/dbraw/zinc/19/32/24/557193224.db2.gz VMOAAUGLERTRNZ-UHFFFAOYSA-N 2 1 426.565 0.927 40 0 ICABMP CN1CCC[NH+](C[C@@]2(O)CCC[N@@H+](CC(=O)Nc3ccc4[nH]c(=O)[nH]c4c3)CC2)CC1 ZINC000257281912 568702964 /nfs/dbraw/zinc/70/29/64/568702964.db2.gz ORLFBJNXJPUSNA-JOCHJYFZSA-N 2 1 430.553 0.649 40 0 ICABMP CN1CCC[NH+](C[C@@]2(O)CCC[N@H+](CC(=O)Nc3ccc4[nH]c(=O)[nH]c4c3)CC2)CC1 ZINC000257281912 568702960 /nfs/dbraw/zinc/70/29/60/568702960.db2.gz ORLFBJNXJPUSNA-JOCHJYFZSA-N 2 1 430.553 0.649 40 0 ICABMP CN1CCC[N@@H+](C[C@@]2(O)CCC[NH+](CC(=O)Nc3ccc4[nH]c(=O)[nH]c4c3)CC2)CC1 ZINC000257281912 568702958 /nfs/dbraw/zinc/70/29/58/568702958.db2.gz ORLFBJNXJPUSNA-JOCHJYFZSA-N 2 1 430.553 0.649 40 0 ICABMP CN1CCC[N@H+](C[C@@]2(O)CCC[NH+](CC(=O)Nc3ccc4[nH]c(=O)[nH]c4c3)CC2)CC1 ZINC000257281912 568702954 /nfs/dbraw/zinc/70/29/54/568702954.db2.gz ORLFBJNXJPUSNA-JOCHJYFZSA-N 2 1 430.553 0.649 40 0 ICABMP CN1CCC[NH+](C[C@]2(O)CCC[N@@H+](CC(=O)Nc3ccc4[nH]c(=O)[nH]c4c3)CC2)CC1 ZINC000257281913 568703125 /nfs/dbraw/zinc/70/31/25/568703125.db2.gz ORLFBJNXJPUSNA-QFIPXVFZSA-N 2 1 430.553 0.649 40 0 ICABMP CN1CCC[NH+](C[C@]2(O)CCC[N@H+](CC(=O)Nc3ccc4[nH]c(=O)[nH]c4c3)CC2)CC1 ZINC000257281913 568703123 /nfs/dbraw/zinc/70/31/23/568703123.db2.gz ORLFBJNXJPUSNA-QFIPXVFZSA-N 2 1 430.553 0.649 40 0 ICABMP CN1CCC[N@@H+](C[C@]2(O)CCC[NH+](CC(=O)Nc3ccc4[nH]c(=O)[nH]c4c3)CC2)CC1 ZINC000257281913 568703121 /nfs/dbraw/zinc/70/31/21/568703121.db2.gz ORLFBJNXJPUSNA-QFIPXVFZSA-N 2 1 430.553 0.649 40 0 ICABMP CN1CCC[N@H+](C[C@]2(O)CCC[NH+](CC(=O)Nc3ccc4[nH]c(=O)[nH]c4c3)CC2)CC1 ZINC000257281913 568703120 /nfs/dbraw/zinc/70/31/20/568703120.db2.gz ORLFBJNXJPUSNA-QFIPXVFZSA-N 2 1 430.553 0.649 40 0 ICABMP COc1cc(C[N@H+]2CC[C@@](O)(CNC(=O)c3cnc[nH]3)[C@H](O)C2)ccc1OCC[NH+](C)C ZINC000257310797 556718414 /nfs/dbraw/zinc/71/84/14/556718414.db2.gz UGQCTRZZRYICCJ-IFMALSPDSA-N 2 1 447.536 0.086 40 0 ICABMP COc1cc(C[N@@H+]2CC[C@@](O)(CNC(=O)c3cnc[nH]3)[C@H](O)C2)ccc1OCC[NH+](C)C ZINC000257310797 556718412 /nfs/dbraw/zinc/71/84/12/556718412.db2.gz UGQCTRZZRYICCJ-IFMALSPDSA-N 2 1 447.536 0.086 40 0 ICABMP [NH3+]CC(=O)N[C@@H]1C[C@@H](Oc2cccc(F)c2)[C@H](O)[C@H]1[NH+]1CCN(c2ccccc2)CC1 ZINC000257316976 568718506 /nfs/dbraw/zinc/71/85/06/568718506.db2.gz VHURFKVHBMLLHI-SCPDWHHUSA-N 2 1 428.508 0.972 40 0 ICABMP C[NH+]1CCN(C[C@]2(O)CC[N@@H+](Cc3ccc(OCC(=O)N4CCOCC4)cc3)C2)CC1 ZINC000257339906 556706987 /nfs/dbraw/zinc/70/69/87/556706987.db2.gz ZDQKCIJOUMSIBO-HSZRJFAPSA-N 2 1 432.565 0.108 40 0 ICABMP C[NH+]1CCN(C[C@]2(O)CC[N@H+](Cc3ccc(OCC(=O)N4CCOCC4)cc3)C2)CC1 ZINC000257339906 556706986 /nfs/dbraw/zinc/70/69/86/556706986.db2.gz ZDQKCIJOUMSIBO-HSZRJFAPSA-N 2 1 432.565 0.108 40 0 ICABMP C[NH+]1CCN(C[C@@]2(O)CC[N@@H+](Cc3ccc(OCC(=O)N4CCOCC4)cc3)C2)CC1 ZINC000257339907 556707165 /nfs/dbraw/zinc/70/71/65/556707165.db2.gz ZDQKCIJOUMSIBO-QHCPKHFHSA-N 2 1 432.565 0.108 40 0 ICABMP C[NH+]1CCN(C[C@@]2(O)CC[N@H+](Cc3ccc(OCC(=O)N4CCOCC4)cc3)C2)CC1 ZINC000257339907 556707160 /nfs/dbraw/zinc/70/71/60/556707160.db2.gz ZDQKCIJOUMSIBO-QHCPKHFHSA-N 2 1 432.565 0.108 40 0 ICABMP COc1cc(C[N@H+]2CC[C@@](O)(CN3CCN(C(C)=O)CC3)C2)ccc1OCC[NH+](C)C ZINC000585270626 568617278 /nfs/dbraw/zinc/61/72/78/568617278.db2.gz AJWWOHGDDHOONA-HSZRJFAPSA-N 2 1 434.581 0.737 40 0 ICABMP COc1cc(C[N@H+]2CC[C@](O)(CN3CCN(C(C)=O)CC3)C2)ccc1OCC[NH+](C)C ZINC000585270627 568617072 /nfs/dbraw/zinc/61/70/72/568617072.db2.gz AJWWOHGDDHOONA-QHCPKHFHSA-N 2 1 434.581 0.737 40 0 ICABMP C[NH+](C)CCOc1ccc(C[N@H+]2CC[C@@](O)(CNC(=O)c3cscn3)[C@H](O)C2)cc1 ZINC000585271758 557216372 /nfs/dbraw/zinc/21/63/72/557216372.db2.gz HFSPMYLOGGUIPK-TZIWHRDSSA-N 2 1 434.562 0.811 40 0 ICABMP O=C(NC[C@]1(O)CCN(Cc2cccc(CN3CCOCC3)c2)C[C@H]1O)c1cscn1 ZINC000585272834 568617926 /nfs/dbraw/zinc/61/79/26/568617926.db2.gz MYTYNFIPCMMVHH-IFMALSPDSA-N 2 1 446.573 0.703 40 0 ICABMP O=C(NC[C@]1(O)CC[N@H+](Cc2cccc(CN3CCOCC3)c2)C[C@H]1O)c1cscn1 ZINC000585272834 568617922 /nfs/dbraw/zinc/61/79/22/568617922.db2.gz MYTYNFIPCMMVHH-IFMALSPDSA-N 2 1 446.573 0.703 40 0 ICABMP CS(=O)(=O)NC[C@]1(O)CC[N@@H+](Cc2cccc(OCC[NH+]3CCCCC3)c2)C[C@H]1O ZINC000585273056 557215220 /nfs/dbraw/zinc/21/52/20/557215220.db2.gz OYJYHMLAHLJNLF-NHCUHLMSSA-N 2 1 441.594 0.398 40 0 ICABMP CS(=O)(=O)NC[C@]1(O)CC[N@H+](Cc2cccc(OCC[NH+]3CCCCC3)c2)C[C@H]1O ZINC000585273056 557215214 /nfs/dbraw/zinc/21/52/14/557215214.db2.gz OYJYHMLAHLJNLF-NHCUHLMSSA-N 2 1 441.594 0.398 40 0 ICABMP COc1cc(C[N@H+]2C[C@@H](O)[C@](O)(CNC(=O)c3ccccn3)C2)ccc1OCC[NH+](C)C ZINC000585274705 568618534 /nfs/dbraw/zinc/61/85/34/568618534.db2.gz ZONRDKZOLFIPSP-GGAORHGYSA-N 2 1 444.532 0.368 40 0 ICABMP COc1cc(C[N@@H+]2C[C@@H](O)[C@](O)(CNC(=O)c3ccccn3)C2)ccc1OCC[NH+](C)C ZINC000585274705 568618532 /nfs/dbraw/zinc/61/85/32/568618532.db2.gz ZONRDKZOLFIPSP-GGAORHGYSA-N 2 1 444.532 0.368 40 0 ICABMP Cn1cc[nH+]c1CC1CC[NH+](C[C@]2(O)CN(S(=O)(=O)c3ccccc3)C[C@H]2O)CC1 ZINC000585291113 557228650 /nfs/dbraw/zinc/22/86/50/557228650.db2.gz KSTHFBOJGASSAB-CTNGQTDRSA-N 2 1 434.562 0.471 40 0 ICABMP COc1ccc(CNC(=O)C[C@@H]2C[C@H]3O[C@H](C[NH2+]C4CC[NH+](C)CC4)[C@@H](O)[C@H]3O2)cc1 ZINC000604381519 557236491 /nfs/dbraw/zinc/23/64/91/557236491.db2.gz HFQVITORXYDXOS-XCWFNORRSA-N 2 1 433.549 0.671 40 0 biogenic,in-vitro ICABMP