smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C=C1[C@@H](O)C[C@@H]2C(C(=O)[O-])=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3OC(=O)c3ccc([O-])cc3)[C@H]12 ZINC000049872407 563204490 /nfs/dbraw/zinc/20/44/90/563204490.db2.gz KBTSKABIWIUJAS-JJOYARITSA-N -2 3 494.449 -0.749 10 30 biogenic JBEEHL