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)([O-])c1cc([O-])c2c(c1)cc(S(=O)(=O)[O-])cc2N=Cc1ccccc1O ZINC000238808886 568726505 /nfs/dbraw/zinc/72/65/05/568726505.db2.gz DUCCKQSNXPFEGT-UHFFFAOYSA-N -3 3 423.424 2.495 10 30 HEEEHL