smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1cc(C)nc(N[C@@H](Cc2ccccc2)C(=O)N2CC[NH+](CCc3ccncc3)CC2)n1 ZINC000218177588 557181010 /nfs/dbraw/zinc/18/10/10/557181010.db2.gz ZKEWATHZUBVOQK-DEOSSOPVSA-N 1 1 444.583 2.899 50 70 IFIAMO COC(=O)C[C@@H](c1ccc2c(c1)OCCO2)c1oc(C[NH+]2CCCCC2)cc(=O)c1O ZINC000217690418 569451703 /nfs/dbraw/zinc/45/17/03/569451703.db2.gz KJNPYHZDWIXWKI-KRWDZBQOSA-N 1 1 429.469 2.798 50 70 IFIAMO COC(=O)C[C@@H](c1cc2c(c(OC)c1)OCO2)c1oc(C[NH+]2CCCCC2)cc(=O)c1O ZINC000217937676 569455025 /nfs/dbraw/zinc/45/50/25/569455025.db2.gz HYVDWDCMMLCMOL-INIZCTEOSA-N 1 1 445.468 2.764 50 70 IFIAMO O=C(CC[C@@H]1NC(=O)N(Cc2cccc(Cl)c2)C1=O)NC[C@@H]1CCC[N@H+]2CCCC[C@H]12 ZINC000217882329 569454585 /nfs/dbraw/zinc/45/45/85/569454585.db2.gz MMQQPBNERVFTQM-YSIASYRMSA-N 1 1 446.979 2.921 50 70 IFIAMO COC(=O)C[C@H](c1cc2c(c(OC)c1)OCO2)c1oc(C[NH+]2CCCCC2)cc(=O)c1O ZINC000217937600 569455018 /nfs/dbraw/zinc/45/50/18/569455018.db2.gz HYVDWDCMMLCMOL-MRXNPFEDSA-N 1 1 445.468 2.764 50 70 IFIAMO Cn1c(CN2CCN(c3ccccc3)CC2)cc(=O)c(O)c1C[N@@H+]1CCc2ccccc2C1 ZINC000218294376 557189917 /nfs/dbraw/zinc/18/99/17/557189917.db2.gz PYCTWQQPFGCARF-UHFFFAOYSA-N 1 1 444.579 2.971 50 70 IFIAMO Cn1c(CN2CCN(c3ccccc3)CC2)cc(=O)c(O)c1C[N@H+]1CCc2ccccc2C1 ZINC000218294376 557189921 /nfs/dbraw/zinc/18/99/21/557189921.db2.gz PYCTWQQPFGCARF-UHFFFAOYSA-N 1 1 444.579 2.971 50 70 IFIAMO Cn1c(C[NH+]2CCN(c3ccccc3)CC2)cc(=O)c(O)c1CN1CCc2ccccc2C1 ZINC000218294376 557189924 /nfs/dbraw/zinc/18/99/24/557189924.db2.gz PYCTWQQPFGCARF-UHFFFAOYSA-N 1 1 444.579 2.971 50 70 IFIAMO COC(=O)C[C@H](c1ccc(OC)c(CO)c1)c1oc(C[NH+]2CCCCC2)cc(=O)c1O ZINC000217774920 569453031 /nfs/dbraw/zinc/45/30/31/569453031.db2.gz BXZUQZYPWFWMGE-GOSISDBHSA-N 1 1 431.485 2.527 50 70 IFIAMO O=C1Nc2ccc(F)cc2[C@]12[C@@H]1C(=O)N(c3ccc(Cl)cc3)C(=O)[C@@H]1[C@@H]1CCC[N@@H+]12 ZINC000217699522 557173218 /nfs/dbraw/zinc/17/32/18/557173218.db2.gz UMWHVBTZIYRUQL-SUWCGCSTSA-N 1 1 425.847 2.910 50 70 IFIAMO O=C1Nc2ccc(F)cc2[C@]12[C@@H]1C(=O)N(c3ccc(Cl)cc3)C(=O)[C@@H]1[C@@H]1CCC[N@H+]12 ZINC000217699522 557173222 /nfs/dbraw/zinc/17/32/22/557173222.db2.gz UMWHVBTZIYRUQL-SUWCGCSTSA-N 1 1 425.847 2.910 50 70 IFIAMO O=c1cc(C[NH+]2CCCCC2)oc(CN2CCN(CCOc3ccccc3)CC2)c1O ZINC000218230778 557183335 /nfs/dbraw/zinc/18/33/35/557183335.db2.gz QRWJWDGOUMFBOB-UHFFFAOYSA-N 1 1 427.545 2.528 50 70 IFIAMO COC(=O)C[C@H](c1ccc2c(c1)OCCO2)c1oc(C[NH+]2CCCCC2)cc(=O)c1O ZINC000217690348 569451708 /nfs/dbraw/zinc/45/17/08/569451708.db2.gz KJNPYHZDWIXWKI-QGZVFWFLSA-N 1 1 429.469 2.798 50 70 IFIAMO O=C(C[C@@H]1NC(=O)N(Cc2cccc(Cl)c2)C1=O)NC[C@@H]1CCC[N@H+]2CCCC[C@H]12 ZINC000217708889 569452019 /nfs/dbraw/zinc/45/20/19/569452019.db2.gz SKWJBGKZNLROEU-YTQUADARSA-N 1 1 432.952 2.531 50 70 IFIAMO COC(=O)C[C@@H](c1ccc(OC)c(CO)c1)c1oc(C[NH+]2CCCCC2)cc(=O)c1O ZINC000217775017 569453050 /nfs/dbraw/zinc/45/30/50/569453050.db2.gz BXZUQZYPWFWMGE-SFHVURJKSA-N 1 1 431.485 2.527 50 70 IFIAMO Cc1cc(C)nc(N[C@H](Cc2ccccc2)C(=O)N2CC[NH+](CCc3ccncc3)CC2)n1 ZINC000218177511 557181186 /nfs/dbraw/zinc/18/11/86/557181186.db2.gz ZKEWATHZUBVOQK-XMMPIXPASA-N 1 1 444.583 2.899 50 70 IFIAMO