smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(C)=CCc1c([O-])cc(C)oc1=O 3978526 560192642 /nfs/dbraw/zinc/19/26/42/560192642.db2.gz COFJZDUAVQUGRU-UHFFFAOYSA-N -1 1 194.230 2.163 1 0 in-vitro AEAFMM