smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1ccc(C(=O)[O-])cc1S(=O)(=O)[N-][N-]C(=O)c1n[nH]c2c1CCCC2 ZINC000012547943 956903782 /nfs/dbraw/zinc/90/37/82/956903782.db2.gz HSFWLJLYSYGELN-UHFFFAOYSA-N -3 3 378.410 0.918 50 50 GCGAHL