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@H]1OC(=O)C(C)=C([O-])[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](C)C[C@@H](C)C(=O)C=C[C@]1(C)O ZINC000008214478 552984509 /nfs/dbraw/zinc/98/45/09/552984509.db2.gz UZQBOFAUUTZOQE-VSLWXVDYSA-N -1 3 525.683 2.513 10 30 in-vitro KFEEHM