pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
10.61	Datawarrior	0	-1	O=C([O-])[C@H]1CCC[NH2+]1	O=C([O-])[C@H]1CCCN1	mol12406	O=C(O)C1CCCN1
10.56	Datawarrior	0	-1	O=C([O-])[C@H]1CCC[NH2+]1	O=C([O-])[C@H]1CCCN1	mol12406	O=C(O)C1CCCN1
10.585	OCHEM	0	-1	O=C([O-])[C@H]1CCC[NH2+]1	O=C([O-])[C@H]1CCCN1	mol12406	O=C(O)C1CCCN1
10.6199998855591	QSARToolbox	0	-1	O=C([O-])[C@H]1CCC[NH2+]1	O=C([O-])[C@H]1CCCN1	mol12406	O=C(O)C1CCCN1
10.1499996185303	QSARToolbox	0	-1	O=C([O-])[C@H]1CCC[NH2+]1	O=C([O-])[C@H]1CCCN1	mol12406	O=C(O)C1CCCN1
1.99	Datawarrior	1	0	O=C(O)[C@H]1CCC[NH2+]1	O=C([O-])[C@H]1CCC[NH2+]1	mol12406	O=C(O)C1CCCN1
1.94	Datawarrior	1	0	O=C(O)[C@H]1CCC[NH2+]1	O=C([O-])[C@H]1CCC[NH2+]1	mol12406	O=C(O)C1CCCN1
1.965	OCHEM	1	0	O=C(O)[C@H]1CCC[NH2+]1	O=C([O-])[C@H]1CCC[NH2+]1	mol12406	O=C(O)C1CCCN1
1.99000000953674	QSARToolbox	1	0	O=C(O)[C@H]1CCC[NH2+]1	O=C([O-])[C@H]1CCC[NH2+]1	mol12406	O=C(O)C1CCCN1
1.95000004768372	QSARToolbox	1	0	O=C(O)[C@H]1CCC[NH2+]1	O=C([O-])[C@H]1CCC[NH2+]1	mol12406	O=C(O)C1CCCN1
1.9099999666214	QSARToolbox	1	0	O=C(O)[C@H]1CCC[NH2+]1	O=C([O-])[C@H]1CCC[NH2+]1	mol12406	O=C(O)C1CCCN1
1.97000002861023	QSARToolbox	1	0	O=C(O)[C@H]1CCC[NH2+]1	O=C([O-])[C@H]1CCC[NH2+]1	mol12406	O=C(O)C1CCCN1