pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
3.85	IUPAC digitized pKa	0	-1	CC(C)(CC(=O)O)CC(=O)O	CC(C)(CC(=O)[O-])CC(=O)O	mol10014	CC(C)(CC(=O)O)CC(=O)O
3.73	IUPAC digitized pKa	0	-1	CC(C)(CC(=O)O)CC(=O)O	CC(C)(CC(=O)[O-])CC(=O)O	mol10014	CC(C)(CC(=O)O)CC(=O)O
3.7	OCHEM	0	-1	CC(C)(CC(=O)O)CC(=O)O	CC(C)(CC(=O)[O-])CC(=O)O	mol10014	CC(C)(CC(=O)O)CC(=O)O
3.70000004768372	QSARToolbox	0	-1	CC(C)(CC(=O)O)CC(=O)O	CC(C)(CC(=O)[O-])CC(=O)O	mol10014	CC(C)(CC(=O)O)CC(=O)O
3.72000002861023	QSARToolbox	0	-1	CC(C)(CC(=O)O)CC(=O)O	CC(C)(CC(=O)[O-])CC(=O)O	mol10014	CC(C)(CC(=O)O)CC(=O)O
3.766666667	AttenGpKa training set	0	-1	CC(C)(CC(=O)O)CC(=O)O	CC(C)(CC(=O)[O-])CC(=O)O	mol10014	CC(C)(CC(=O)O)CC(=O)O
6.45	IUPAC digitized pKa	-1	-2	CC(C)(CC(=O)[O-])CC(=O)O	CC(C)(CC(=O)[O-])CC(=O)[O-]	mol10014	CC(C)(CC(=O)O)CC(=O)O
6.71	IUPAC digitized pKa	-1	-2	CC(C)(CC(=O)[O-])CC(=O)O	CC(C)(CC(=O)[O-])CC(=O)[O-]	mol10014	CC(C)(CC(=O)O)CC(=O)O
4.2	OCHEM	-1	-2	CC(C)(CC(=O)[O-])CC(=O)O	CC(C)(CC(=O)[O-])CC(=O)[O-]	mol10014	CC(C)(CC(=O)O)CC(=O)O
6.28999996185303	QSARToolbox	-1	-2	CC(C)(CC(=O)[O-])CC(=O)O	CC(C)(CC(=O)[O-])CC(=O)[O-]	mol10014	CC(C)(CC(=O)O)CC(=O)O
3.89000010490417	QSARToolbox	-1	-2	CC(C)(CC(=O)[O-])CC(=O)O	CC(C)(CC(=O)[O-])CC(=O)[O-]	mol10014	CC(C)(CC(=O)O)CC(=O)O
6.34000015258789	QSARToolbox	-1	-2	CC(C)(CC(=O)[O-])CC(=O)O	CC(C)(CC(=O)[O-])CC(=O)[O-]	mol10014	CC(C)(CC(=O)O)CC(=O)O
6.48999977111816	QSARToolbox	-1	-2	CC(C)(CC(=O)[O-])CC(=O)O	CC(C)(CC(=O)[O-])CC(=O)[O-]	mol10014	CC(C)(CC(=O)O)CC(=O)O
4.8899998664856	QSARToolbox	-1	-2	CC(C)(CC(=O)[O-])CC(=O)O	CC(C)(CC(=O)[O-])CC(=O)[O-]	mol10014	CC(C)(CC(=O)O)CC(=O)O
6.59999990463257	QSARToolbox	-1	-2	CC(C)(CC(=O)[O-])CC(=O)O	CC(C)(CC(=O)[O-])CC(=O)[O-]	mol10014	CC(C)(CC(=O)O)CC(=O)O
4.03000020980835	QSARToolbox	-1	-2	CC(C)(CC(=O)[O-])CC(=O)O	CC(C)(CC(=O)[O-])CC(=O)[O-]	mol10014	CC(C)(CC(=O)O)CC(=O)O
6.363333333	AttenGpKa training set	-1	-2	CC(C)(CC(=O)[O-])CC(=O)O	CC(C)(CC(=O)[O-])CC(=O)[O-]	mol10014	CC(C)(CC(=O)O)CC(=O)O