smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name [S-]c1cc([S-])cc([S-])c1 34333991 171054967 /nfs/dbraw/zinc/05/49/67/171054967.db2.gz KXCKKUIJCYNZAE-UHFFFAOYSA-N -3 3 174.315 2.553 50 0 in-vitro AFAAHL