smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=c1[n-]c(=S)[nH]c([O-])c1C(c1ccc(Cl)c([N+](=O)[O-])c1)c1c([O-])[nH]c(=S)[n-]c1=O ZINC000100530765 569763898 /nfs/dbraw/zinc/76/38/98/569763898.db2.gz NSNAVCIEDPAOFT-UHFFFAOYSA-N -4 3 455.861 -0.374 50 5 JBBAHL