smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCN(CC[NH3+])C(=O)CN 217784557 487028428 /nfs/dbraw/zinc/02/84/28/487028428.db2.gz UHDCNKKIPLCLFR-UHFFFAOYSA-N 1 3 145.206 -1.248 20 70 AAIDHO