smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name [NH3+]CCNCCN1CCN(CC[NH3+])CC1 ZINC000022590370 181397811 /nfs/dbraw/zinc/39/78/11/181397811.db2.gz CXNQJNPKMZRHBC-UHFFFAOYSA-N 2 3 215.345 -1.889 50 0 BAAAHP