smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(C)c1nc(CN(C)C(=O)N[C@H](C(=O)N[C@@H](Cc2ccccc2)C[C@H](O)[C@@H]([NH3+])Cc2ccccc2)C(C)C)cs1 ZINC000072131153 553642297 /nfs/dbraw/zinc/64/22/97/553642297.db2.gz IQKWCORIMSRQGZ-AMEOFWRWSA-N 1 0 579.811 4.481 20 0 in-vitro KIADRO CC(C)(O)C1CC[NH+](Cc2ccc3nc(-c4c5cc[nH]c5ccc4F)nc(N4CCOCC4)c3n2)CC1 ZINC000072316390 553647351 /nfs/dbraw/zinc/64/73/51/553647351.db2.gz ONEJEIKQLAZPNN-UHFFFAOYSA-N 1 0 504.610 4.132 20 0 in-vitro KIADRO Clc1nc(-c2ccccn2)c(-c2ccccn2)nc1N1CC[N@@H+]2C[C@H](OCc3cccnc3)C[C@H]2C1 ZINC001164868914 721189098 /nfs/dbraw/zinc/18/90/98/721189098.db2.gz OZJIVJFZIWXIRR-LEWJYISDSA-N 1 0 500.006 4.129 20 0 KIADRO Clc1nc(-c2ccccn2)c(-c2ccccn2)nc1N1CC[N@@H+]2C[C@H](OCc3cccnc3)C[C@@H]2C1 ZINC001164868936 721188756 /nfs/dbraw/zinc/18/87/56/721188756.db2.gz OZJIVJFZIWXIRR-NHCUHLMSSA-N 1 0 500.006 4.129 20 0 KIADRO Clc1nc(-c2ccccn2)c(-c2ccccn2)nc1N1CC[N@@H+]2C[C@@H](OCc3cccnc3)C[C@@H]2C1 ZINC001164868939 721188522 /nfs/dbraw/zinc/18/85/22/721188522.db2.gz OZJIVJFZIWXIRR-RTWAWAEBSA-N 1 0 500.006 4.129 20 0 KIADRO Clc1nc(-c2ccccn2)c(-c2ccccn2)nc1N1CC[N@@H+]2C[C@@H](OCc3cccnc3)C[C@H]2C1 ZINC001164868941 721188787 /nfs/dbraw/zinc/18/87/87/721188787.db2.gz OZJIVJFZIWXIRR-SFTDATJTSA-N 1 0 500.006 4.129 20 0 KIADRO