smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1cc(S(=O)(=O)[N-]c2ccc(/N=N/c3ccc(S(=O)(=O)[O-])cc3)cc2)ccc1F ZINC001200551866 1068873458 /nfs/dbraw/zinc/87/34/58/1068873458.db2.gz OTLSLOCKQRVLCK-QURGRASLSA-N -2 1 465.484 4.297 20 10 JICDML