pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
3.03	IUPAC digitized pKa	0	-1	CC(C)(C(=O)O)C(=O)O	CC(C)(C(=O)[O-])C(=O)O	mol755	CC(C)(C(=O)O)C(=O)O
3.06	IUPAC digitized pKa	0	-1	CC(C)(C(=O)O)C(=O)O	CC(C)(C(=O)[O-])C(=O)O	mol755	CC(C)(C(=O)O)C(=O)O
3.15	Organic Oxygen Acids and Nitrogen Bases	0	-1	CC(C)(C(=O)O)C(=O)O	CC(C)(C(=O)[O-])C(=O)O	mol755	CC(C)(C(=O)O)C(=O)O
3.17	OCHEM	0	-1	CC(C)(C(=O)O)C(=O)O	CC(C)(C(=O)[O-])C(=O)O	mol755	CC(C)(C(=O)O)C(=O)O
3.5	OCHEM	0	-1	CC(C)(C(=O)O)C(=O)O	CC(C)(C(=O)[O-])C(=O)O	mol755	CC(C)(C(=O)O)C(=O)O
3.15000009536743	QSARToolbox	0	-1	CC(C)(C(=O)O)C(=O)O	CC(C)(C(=O)[O-])C(=O)O	mol755	CC(C)(C(=O)O)C(=O)O
3.17000007629395	QSARToolbox	0	-1	CC(C)(C(=O)O)C(=O)O	CC(C)(C(=O)[O-])C(=O)O	mol755	CC(C)(C(=O)O)C(=O)O
5.44	IUPAC digitized pKa	-1	-2	CC(C)(C(=O)[O-])C(=O)O	CC(C)(C(=O)[O-])C(=O)[O-]	mol755	CC(C)(C(=O)O)C(=O)O
5.73	IUPAC digitized pKa	-1	-2	CC(C)(C(=O)[O-])C(=O)O	CC(C)(C(=O)[O-])C(=O)[O-]	mol755	CC(C)(C(=O)O)C(=O)O
5.8	IUPAC digitized pKa	-1	-2	CC(C)(C(=O)[O-])C(=O)O	CC(C)(C(=O)[O-])C(=O)[O-]	mol755	CC(C)(C(=O)O)C(=O)O
6.06	OCHEM	-1	-2	CC(C)(C(=O)[O-])C(=O)O	CC(C)(C(=O)[O-])C(=O)[O-]	mol755	CC(C)(C(=O)O)C(=O)O
5.43	OCHEM	-1	-2	CC(C)(C(=O)[O-])C(=O)O	CC(C)(C(=O)[O-])C(=O)[O-]	mol755	CC(C)(C(=O)O)C(=O)O
6.05999994277954	QSARToolbox	-1	-2	CC(C)(C(=O)[O-])C(=O)O	CC(C)(C(=O)[O-])C(=O)[O-]	mol755	CC(C)(C(=O)O)C(=O)O
6.59999990463257	QSARToolbox	-1	-2	CC(C)(C(=O)[O-])C(=O)O	CC(C)(C(=O)[O-])C(=O)[O-]	mol755	CC(C)(C(=O)O)C(=O)O
4.49	AttenGpKa training set	-1	-2	CC(C)(C(=O)[O-])C(=O)O	CC(C)(C(=O)[O-])C(=O)[O-]	mol755	CC(C)(C(=O)O)C(=O)O
5.935	AttenGpKa training set	-1	-2	CC(C)(C(=O)[O-])C(=O)O	CC(C)(C(=O)[O-])C(=O)[O-]	mol755	CC(C)(C(=O)O)C(=O)O