smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC[N+](CC)(CC)CC(=[NH2+])NO 6507035 343015040 /nfs/dbraw/zinc/01/50/40/343015040.db2.gz XAQBCKJTEKMTCQ-UHFFFAOYSA-N 2 1 174.268 0.819 50 5 ACBAMP