pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
8.54	OCHEM	1	0	CN1CC[NH+](C)CC1	CN1CCN(C)CC1	mol24498	CN1CCN(C)CC1
4.63000011444092	QSARToolbox	2	1	C[NH+]1CC[NH+](C)CC1	CN1CC[NH+](C)CC1	mol24498	CN1CCN(C)CC1
4.09999990463257	QSARToolbox	2	1	C[NH+]1CC[NH+](C)CC1	CN1CC[NH+](C)CC1	mol24498	CN1CCN(C)CC1
4.6	AttenGpKa training set	2	1	C[NH+]1CC[NH+](C)CC1	CN1CC[NH+](C)CC1	mol24498	CN1CCN(C)CC1