pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
8.9	Datawarrior	1	0	NC(=O)[C@H]1CCCC[NH2+]1	NC(=O)[C@H]1CCCCN1	mol13612	NC(=O)C1CCCCN1
8.8999996	OCHEM	1	0	NC(=O)[C@H]1CCCC[NH2+]1	NC(=O)[C@H]1CCCCN1	mol13612	NC(=O)C1CCCCN1
8.89999961853027	QSARToolbox	1	0	NC(=O)[C@H]1CCCC[NH2+]1	NC(=O)[C@H]1CCCCN1	mol13612	NC(=O)C1CCCCN1