smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C/C=C/C[C@@H](C)[C@@H](O)[C@@H](C(=O)C(=O)[C@@H](C)[NH2+]CCCC)[NH+](C)C ZINC000077286300 441747776 /nfs/dbraw/zinc/74/77/76/441747776.db2.gz KEWIYOGWOCZCJC-KACMLMKHSA-N 2 2 326.481 1.796 10 10 in-vitro EDCELP