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+](C)(N)CCC[N+](C)(C)N 1691446 171000840 /nfs/dbraw/zinc/00/08/40/171000840.db2.gz QTEHRLBEFQGPKD-UHFFFAOYSA-N 2 3 162.281 -0.723 40 5 in-vitro ABBBHP C[N+](C)(N)CCC[N+](C)(C)[NH3+] 1691446 171000841 /nfs/dbraw/zinc/00/08/41/171000841.db2.gz QTEHRLBEFQGPKD-UHFFFAOYSA-N 3 3 162.281 -0.723 40 5 in-vitro ABBBHP