smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1ccc([N+](=O)[O-])cc1NC(=O)CSc1nnc(C[NH+]2CCCCC2)n1-c1ccc(OC(F)F)cc1 ZINC000514290771 1066419370 /nfs/dbraw/zinc/41/93/70/1066419370.db2.gz BDTSOFKARHUMIF-UHFFFAOYSA-N 1 2 532.573 4.802 20 5 KJBDLO C[C@H](Sc1nnc(C[NH+]2CCCC2)n1Cc1ccccc1)C(=O)Nc1ccc([N+](=O)[O-])cc1C(F)(F)F ZINC000514290807 1066419336 /nfs/dbraw/zinc/41/93/36/1066419336.db2.gz BZUJOFFAURLDDO-INIZCTEOSA-N 1 2 534.564 4.969 20 5 KJBDLO C[C@@H](Sc1nnc(C[NH+]2CCCC2)n1Cc1ccccc1)C(=O)Nc1ccc([N+](=O)[O-])cc1C(F)(F)F ZINC000514290810 1066419386 /nfs/dbraw/zinc/41/93/86/1066419386.db2.gz BZUJOFFAURLDDO-MRXNPFEDSA-N 1 2 534.564 4.969 20 5 KJBDLO C[C@H](c1nnc(SCC(=O)Nc2cc3c(cc2[N+](=O)[O-])OCCCO3)n1-c1ccccc1)[NH+]1CCCCC1 ZINC000514392177 1066448922 /nfs/dbraw/zinc/44/89/22/1066448922.db2.gz VGQRVJQHAJAYMJ-GOSISDBHSA-N 1 2 538.630 4.615 20 5 KJBDLO C[C@@H](c1nnc(SCC(=O)Nc2cc3c(cc2[N+](=O)[O-])OCCCO3)n1-c1ccccc1)[NH+]1CCCCC1 ZINC000514392179 1066448902 /nfs/dbraw/zinc/44/89/02/1066448902.db2.gz VGQRVJQHAJAYMJ-SFHVURJKSA-N 1 2 538.630 4.615 20 5 KJBDLO COc1ccc(NC(=O)CCSc2nnc([C@@H](C)[NH+]3CCCCC3)n2-c2ccccc2)c([N+](=O)[O-])c1 ZINC000514401953 1066451075 /nfs/dbraw/zinc/45/10/75/1066451075.db2.gz CQLBIMUNFRNSTG-GOSISDBHSA-N 1 2 510.620 4.852 20 5 KJBDLO COc1ccc(NC(=O)CCSc2nnc([C@H](C)[NH+]3CCCCC3)n2-c2ccccc2)c([N+](=O)[O-])c1 ZINC000514401954 1066450999 /nfs/dbraw/zinc/45/09/99/1066450999.db2.gz CQLBIMUNFRNSTG-SFHVURJKSA-N 1 2 510.620 4.852 20 5 KJBDLO