pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
9.8	IUPAC digitized pKa	1	0	CCN(CC)CC(O)C[NH+](CC)CC	CCN(CC)CC(O)CN(CC)CC	mol3164	CCN(CC)CC(O)CN(CC)CC
9.8000002	OCHEM	1	0	CCN(CC)CC(O)C[NH+](CC)CC	CCN(CC)CC(O)CN(CC)CC	mol3164	CCN(CC)CC(O)CN(CC)CC
9.5	OCHEM	1	0	CCN(CC)CC(O)C[NH+](CC)CC	CCN(CC)CC(O)CN(CC)CC	mol3164	CCN(CC)CC(O)CN(CC)CC
9.80000019073486	QSARToolbox	1	0	CCN(CC)CC(O)C[NH+](CC)CC	CCN(CC)CC(O)CN(CC)CC	mol3164	CCN(CC)CC(O)CN(CC)CC
7.74	IUPAC digitized pKa	2	1	CC[NH+](CC)CC(O)C[NH+](CC)CC	CCN(CC)CC(O)C[NH+](CC)CC	mol3164	CCN(CC)CC(O)CN(CC)CC
7.44	OCHEM	2	1	CC[NH+](CC)CC(O)C[NH+](CC)CC	CCN(CC)CC(O)C[NH+](CC)CC	mol3164	CCN(CC)CC(O)CN(CC)CC
7.73999977111816	QSARToolbox	2	1	CC[NH+](CC)CC(O)C[NH+](CC)CC	CCN(CC)CC(O)C[NH+](CC)CC	mol3164	CCN(CC)CC(O)CN(CC)CC