pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
2.51	IUPAC digitized pKa	2	1	C[N+](C)(C)c1ccc([NH3+])cc1	C[N+](C)(C)c1ccc(N)cc1	mol1103	C[N+](C)(C)c1ccc(N)cc1
2.44	IUPAC digitized pKa	2	1	C[N+](C)(C)c1ccc([NH3+])cc1	C[N+](C)(C)c1ccc(N)cc1	mol1103	C[N+](C)(C)c1ccc(N)cc1
2.50999999046326	QSARToolbox	2	1	C[N+](C)(C)c1ccc([NH3+])cc1	C[N+](C)(C)c1ccc(N)cc1	mol1103	C[N+](C)(C)c1ccc(N)cc1
2.15	AttenGpKa training set	2	1	C[N+](C)(C)c1ccc([NH3+])cc1	C[N+](C)(C)c1ccc(N)cc1	mol1103	C[N+](C)(C)c1ccc(N)cc1