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 560199118 /nfs/dbraw/zinc/19/91/18/560199118.db2.gz IDEZUESUWKFILV-UHFFFAOYSA-N -2 1 410.378 2.141 10 10 in-vitro HECEML