smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=[S@]([O-])CNc1cc2c3ccccc3ccc2c2ccccc12 ZINC000016955070 182065494 /nfs/dbraw/zinc/06/54/94/182065494.db2.gz UTJLIFPLJKJGQB-UHFFFAOYSA-N -1 0 321.401 4.737 40 5 DJBBRM