pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
4.35	IUPAC digitized pKa	0	-1	CC(CC(=O)O)CC(=O)O	CC(CC(=O)[O-])CC(=O)O	mol9582	CC(CC(=O)O)CC(=O)O
4.27	IUPAC digitized pKa	0	-1	CC(CC(=O)O)CC(=O)O	CC(CC(=O)[O-])CC(=O)O	mol9582	CC(CC(=O)O)CC(=O)O
4.24	OCHEM	0	-1	CC(CC(=O)O)CC(=O)O	CC(CC(=O)[O-])CC(=O)O	mol9582	CC(CC(=O)O)CC(=O)O
4.65	OCHEM	0	-1	CC(CC(=O)O)CC(=O)O	CC(CC(=O)[O-])CC(=O)O	mol9582	CC(CC(=O)O)CC(=O)O
4.25	QSARToolbox	0	-1	CC(CC(=O)O)CC(=O)O	CC(CC(=O)[O-])CC(=O)O	mol9582	CC(CC(=O)O)CC(=O)O
4.23999977111816	QSARToolbox	0	-1	CC(CC(=O)O)CC(=O)O	CC(CC(=O)[O-])CC(=O)O	mol9582	CC(CC(=O)O)CC(=O)O
4.32999992370606	QSARToolbox	0	-1	CC(CC(=O)O)CC(=O)O	CC(CC(=O)[O-])CC(=O)O	mol9582	CC(CC(=O)O)CC(=O)O
4.36999988555908	QSARToolbox	0	-1	CC(CC(=O)O)CC(=O)O	CC(CC(=O)[O-])CC(=O)O	mol9582	CC(CC(=O)O)CC(=O)O
4.28999996185303	QSARToolbox	0	-1	CC(CC(=O)O)CC(=O)O	CC(CC(=O)[O-])CC(=O)O	mol9582	CC(CC(=O)O)CC(=O)O
4.3	AttenGpKa training set	0	-1	CC(CC(=O)O)CC(=O)O	CC(CC(=O)[O-])CC(=O)O	mol9582	CC(CC(=O)O)CC(=O)O
5.44	IUPAC digitized pKa	-1	-2	CC(CC(=O)[O-])CC(=O)O	CC(CC(=O)[O-])CC(=O)[O-]	mol9582	CC(CC(=O)O)CC(=O)O
5.37	IUPAC digitized pKa	-1	-2	CC(CC(=O)[O-])CC(=O)O	CC(CC(=O)[O-])CC(=O)[O-]	mol9582	CC(CC(=O)O)CC(=O)O
5.40999984741211	QSARToolbox	-1	-2	CC(CC(=O)[O-])CC(=O)O	CC(CC(=O)[O-])CC(=O)[O-]	mol9582	CC(CC(=O)O)CC(=O)O
5.83	AttenGpKa training set	-1	-2	CC(CC(=O)[O-])CC(=O)O	CC(CC(=O)[O-])CC(=O)[O-]	mol9582	CC(CC(=O)O)CC(=O)O