smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1ccc(NC=C2C(=O)[N-]C(=S)N=C2[O-])cc1NC=C1C(=O)[N-]C(=S)NC1=O ZINC000003066977 569439748 /nfs/dbraw/zinc/43/97/48/569439748.db2.gz OQEJGPQLLNXCIS-UHFFFAOYSA-N -3 3 430.471 -0.352 40 10 IBCBHL Cc1ccc(NC=C2C(=O)[N-]C(=S)NC2=O)cc1NC=C1C(=O)[N-]C(=S)N=C1[O-] ZINC000003066977 569439747 /nfs/dbraw/zinc/43/97/47/569439747.db2.gz OQEJGPQLLNXCIS-UHFFFAOYSA-N -3 3 430.471 -0.352 40 10 IBCBHL O=C([O-])c1cc([O-])c2c(c1)C(=O)c1cccc(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c1C2=O ZINC000038562228 569260329 /nfs/dbraw/zinc/26/03/29/569260329.db2.gz WYKUTTFFZMQCGO-QRENLQJDSA-N -2 3 446.364 -0.956 40 10 IBCBHL