smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C([O-])c1cc(NS(=O)(=O)c2c(Cl)cccc2Cl)cc(C(=O)[O-])c1 ZINC000000953451 564181322 /nfs/dbraw/zinc/18/13/22/564181322.db2.gz GCPYYWLTVQVZHL-UHFFFAOYSA-N -2 2 390.200 3.191 50 0 GGAALL