smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C=CC(C)(C)c1c([O-])cc([O-])c2c1oc(-c1ccccc1)c(OC)c2=O ZINC000005950749 560203935 /nfs/dbraw/zinc/20/39/35/560203935.db2.gz AFLRJCXCYQMRGE-UHFFFAOYSA-N -2 1 352.386 4.343 10 30 in-vitro FIEEML