pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
10.38	IUPAC digitized pKa	0	-1	O=C([O-])[C@H]1CCCC[NH2+]1	O=C([O-])[C@H]1CCCCN1	mol8578	O=C(O)C1CCCCN1
10.63	Datawarrior	0	-1	O=C([O-])[C@H]1CCCC[NH2+]1	O=C([O-])[C@H]1CCCCN1	mol8578	O=C(O)C1CCCCN1
10.8000001907349	QSARToolbox	0	-1	O=C([O-])[C@H]1CCCC[NH2+]1	O=C([O-])[C@H]1CCCCN1	mol8578	O=C(O)C1CCCCN1
10.33	AttenGpKa training set	0	-1	O=C([O-])[C@H]1CCCC[NH2+]1	O=C([O-])[C@H]1CCCCN1	mol8578	O=C(O)C1CCCCN1
2.5	Datawarrior	1	0	O=C(O)[C@H]1CCCC[NH2+]1	O=C([O-])[C@H]1CCCC[NH2+]1	mol8578	O=C(O)C1CCCCN1
1.0	OCHEM	1	0	O=C(O)[C@H]1CCCC[NH2+]1	O=C([O-])[C@H]1CCCC[NH2+]1	mol8578	O=C(O)C1CCCCN1
2.27999997138977	QSARToolbox	1	0	O=C(O)[C@H]1CCCC[NH2+]1	O=C([O-])[C@H]1CCCC[NH2+]1	mol8578	O=C(O)C1CCCCN1
2.36	AttenGpKa training set	1	0	O=C(O)[C@H]1CCCC[NH2+]1	O=C([O-])[C@H]1CCCC[NH2+]1	mol8578	O=C(O)C1CCCCN1