smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCN(CC)C1=CC(=O)C(=NNc2cc(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])cc(O)c32)C=C1 ZINC000256081044 570107125 /nfs/dbraw/zinc/10/71/25/570107125.db2.gz LDQGUZFHJKOWGX-UHFFFAOYSA-N -2 2 495.535 4.006 40 10 JICBLL