smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CS(=O)(=O)[N-]n1c(=O)[nH]c2cc([N+](=O)[O-])c(-n3ccnc3)cc2c1=O ZINC000035996436 205000262 /nfs/dbraw/zinc/00/02/62/205000262.db2.gz CSIKZRHFFDICGQ-UHFFFAOYSA-N -1 3 366.315 -0.713 1 5 in-vitro FBBFHM