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-])c1ccccc1NS(=O)(=O)c1cc(S(=O)(=O)Nc2ccccc2C(=O)[O-])c2cccc3c2c1SC3=O ZINC000102628952 554988785 /nfs/dbraw/zinc/98/87/85/554988785.db2.gz YGJGOKDNJFKBDV-UHFFFAOYSA-N -2 2 584.609 4.084 40 0 KIABLL