pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
2.59	OCHEM	0	-1	CC(=O)CC(=O)C(=O)O	CC(=O)CC(=O)C(=O)[O-]	mol22241	CC(=O)CC(=O)C(=O)O
2.9	OCHEM	0	-1	CC(=O)CC(=O)C(=O)O	CC(=O)CC(=O)C(=O)[O-]	mol22241	CC(=O)CC(=O)C(=O)O
2.58999991416931	QSARToolbox	0	-1	CC(=O)CC(=O)C(=O)O	CC(=O)CC(=O)C(=O)[O-]	mol22241	CC(=O)CC(=O)C(=O)O
2.60999989509583	QSARToolbox	0	-1	CC(=O)CC(=O)C(=O)O	CC(=O)CC(=O)C(=O)[O-]	mol22241	CC(=O)CC(=O)C(=O)O
2.61	AttenGpKa training set	0	-1	CC(=O)CC(=O)C(=O)O	CC(=O)CC(=O)C(=O)[O-]	mol22241	CC(=O)CC(=O)C(=O)O
8.48999977111816	QSARToolbox	-1	-2	CC(=O)CC(=O)C(=O)[O-]	[CH2-]C(=O)[CH-]C(=O)C(=O)O,CC(=O)[CH-]C(=O)C(=O)[O-],[CH2-]C(=O)CC(=O)C(=O)[O-]	mol22241	CC(=O)CC(=O)C(=O)O
7.85	AttenGpKa training set	-1	-2	CC(=O)CC(=O)C(=O)[O-]	[CH2-]C(=O)[CH-]C(=O)C(=O)O,CC(=O)[CH-]C(=O)C(=O)[O-],[CH2-]C(=O)CC(=O)C(=O)[O-]	mol22241	CC(=O)CC(=O)C(=O)O