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)C(=C([O-])CC(C)C)C(=O)[C@@](O)(CC=C(C)C)C1=O ZINC000100071914 210181367 /nfs/dbraw/zinc/18/13/67/210181367.db2.gz VMSLCPKYRPDHLN-OAQYLSRUSA-N -2 2 362.466 4.252 40 30 in-vitro FIEBLL