pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
3.09	Datawarrior	0	-1	CC(=O)CC(=O)O	CC(=O)CC(=O)[O-]	mol9128	CC(=O)CC(=O)O
3.59	Organic Oxygen Acids and Nitrogen Bases	0	-1	CC(=O)CC(=O)O	CC(=O)CC(=O)[O-]	mol9128	CC(=O)CC(=O)O
3.0899999	OCHEM	0	-1	CC(=O)CC(=O)O	CC(=O)CC(=O)[O-]	mol9128	CC(=O)CC(=O)O
3.6	OCHEM	0	-1	CC(=O)CC(=O)O	CC(=O)CC(=O)[O-]	mol9128	CC(=O)CC(=O)O
2.91000008583069	QSARToolbox	0	-1	CC(=O)CC(=O)O	CC(=O)CC(=O)[O-]	mol9128	CC(=O)CC(=O)O
3.59999990463257	QSARToolbox	0	-1	CC(=O)CC(=O)O	CC(=O)CC(=O)[O-]	mol9128	CC(=O)CC(=O)O
2.25	QSARToolbox	0	-1	CC(=O)CC(=O)O	CC(=O)CC(=O)[O-]	mol9128	CC(=O)CC(=O)O
3.65000009536743	QSARToolbox	0	-1	CC(=O)CC(=O)O	CC(=O)CC(=O)[O-]	mol9128	CC(=O)CC(=O)O
3.57999992370605	QSARToolbox	0	-1	CC(=O)CC(=O)O	CC(=O)CC(=O)[O-]	mol9128	CC(=O)CC(=O)O
3.58	AttenGpKa training set	0	-1	CC(=O)CC(=O)O	CC(=O)CC(=O)[O-]	mol9128	CC(=O)CC(=O)O
14.1000003814697	QSARToolbox	-1	-2	CC(=O)CC(=O)[O-]	[CH2-]C(=O)[CH-]C(=O)O,CC(=O)[CH-]C(=O)[O-]	mol9128	CC(=O)CC(=O)O
15.43	AttenGpKa training set	-1	-2	CC(=O)CC(=O)[O-]	[CH2-]C(=O)[CH-]C(=O)O,CC(=O)[CH-]C(=O)[O-]	mol9128	CC(=O)CC(=O)O