pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
9.9	Datawarrior	1	0	C[C@H]1CNCC[NH2+]1,C[C@H]1C[NH2+]CCN1	C[C@H]1CNCCN1	mol16017	CC1CNCCN1
9.8999996	OCHEM	1	0	C[C@H]1CNCC[NH2+]1,C[C@H]1C[NH2+]CCN1	C[C@H]1CNCCN1	mol16017	CC1CNCCN1
5.46	Datawarrior	2	1	C[C@H]1C[NH2+]CC[NH2+]1	C[C@H]1CNCC[NH2+]1,C[C@H]1C[NH2+]CCN1	mol16017	CC1CNCCN1
4.09999990463257	QSARToolbox	2	1	C[C@H]1C[NH2+]CC[NH2+]1	C[C@H]1CNCC[NH2+]1,C[C@H]1C[NH2+]CCN1	mol16017	CC1CNCCN1