pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
3.48	IUPAC digitized pKa	2	1	C[N+](C)(C)CCc1cccc[nH+]1	C[N+](C)(C)CCc1ccccn1	mol3806	C[N+](C)(C)CCc1ccccn1
3.54	AttenGpKa training set	2	1	C[N+](C)(C)CCc1cccc[nH+]1	C[N+](C)(C)CCc1ccccn1	mol3806	C[N+](C)(C)CCc1ccccn1