smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[N@@H+](CCO)CCn1nc2c3c1ccc(NCC[NH2+]CCO)c3C(=O)c1c(O)ccc(O)c1-2 ZINC000028756913 563077876 /nfs/dbraw/zinc/07/78/76/563077876.db2.gz GKMOGDGNMZYZKK-UHFFFAOYSA-N 2 1 455.515 0.577 1 10 JCCFMP