smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCC(=O)C=C([O-])c1c([O-])c2c(cc1CC(=O)OC)C(=O)c1cccc([O-])c1C2=O ZINC000004654748 560199120 /nfs/dbraw/zinc/19/91/20/560199120.db2.gz IDEZUESUWKFILV-UHFFFAOYSA-N -3 3 410.378 2.141 10 10 in-vitro HECEHL