pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
3.776	IUPAC digitized pKa	0	-1	CC(C)(O)C(=O)O	CC(C)(O)C(=O)[O-]	mol1826	CC(C)(O)C(=O)O
4.0	IUPAC digitized pKa	0	-1	CC(C)(O)C(=O)O	CC(C)(O)C(=O)[O-]	mol1826	CC(C)(O)C(=O)O
3.75	IUPAC digitized pKa	0	-1	CC(C)(O)C(=O)O	CC(C)(O)C(=O)[O-]	mol1826	CC(C)(O)C(=O)O
3.61	IUPAC digitized pKa	0	-1	CC(C)(O)C(=O)O	CC(C)(O)C(=O)[O-]	mol1826	CC(C)(O)C(=O)O
4.04	Datawarrior	0	-1	CC(C)(O)C(=O)O	CC(C)(O)C(=O)[O-]	mol1826	CC(C)(O)C(=O)O
3.78	OCHEM	0	-1	CC(C)(O)C(=O)O	CC(C)(O)C(=O)[O-]	mol1826	CC(C)(O)C(=O)O
3.60999989509583	QSARToolbox	0	-1	CC(C)(O)C(=O)O	CC(C)(O)C(=O)[O-]	mol1826	CC(C)(O)C(=O)O
3.77999997138977	QSARToolbox	0	-1	CC(C)(O)C(=O)O	CC(C)(O)C(=O)[O-]	mol1826	CC(C)(O)C(=O)O
4.17000007629395	QSARToolbox	0	-1	CC(C)(O)C(=O)O	CC(C)(O)C(=O)[O-]	mol1826	CC(C)(O)C(=O)O
4.03999996185303	QSARToolbox	0	-1	CC(C)(O)C(=O)O	CC(C)(O)C(=O)[O-]	mol1826	CC(C)(O)C(=O)O
3.885	AttenGpKa training set	0	-1	CC(C)(O)C(=O)O	CC(C)(O)C(=O)[O-]	mol1826	CC(C)(O)C(=O)O