smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCc1nnc(NN=Cc2ccc(S(=O)(=O)[O-])cc2S(=O)(=O)[O-])n1N ZINC000098086400 522755936 /nfs/dbraw/zinc/75/59/36/522755936.db2.gz KWIDRZBIJZPILV-AWNIVKPZSA-N -2 0 390.403 -0.506 50 30 GBEARL