smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name [S-]c1ccc2ccccc2c1-c1c([S-])ccc2ccccc21 ZINC000002572580 563309620 /nfs/dbraw/zinc/30/96/20/563309620.db2.gz PQTIXYILPGIIHM-UHFFFAOYSA-N -2 0 318.466 6.237 40 0 DKABRL