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-])C1=CC(=NNc2ccc(S(=O)(=O)[N-]c3ccccn3)cc2)C=C(c2ccc(S(=O)(=O)Nc3ccccn3)cc2)C1=O ZINC000077312722 553663947 /nfs/dbraw/zinc/66/39/47/553663947.db2.gz JISAHTSZQJGNHD-ULIFNZDWSA-N -2 2 630.664 5.564 10 10 in-vitro KJCELL