pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
4.47	OCHEM	0	-1	COC(=O)C(CC(=O)O)(c1ccccc1)c1ccccc1	COC(=O)C(CC(=O)[O-])(c1ccccc1)c1ccccc1	mol22655	COC(=O)C(CC(=O)O)(c1ccccc1)c1ccccc1
4.48999977111816	QSARToolbox	0	-1	COC(=O)C(CC(=O)O)(c1ccccc1)c1ccccc1	COC(=O)C(CC(=O)[O-])(c1ccccc1)c1ccccc1	mol22655	COC(=O)C(CC(=O)O)(c1ccccc1)c1ccccc1
4.46999979019165	QSARToolbox	0	-1	COC(=O)C(CC(=O)O)(c1ccccc1)c1ccccc1	COC(=O)C(CC(=O)[O-])(c1ccccc1)c1ccccc1	mol22655	COC(=O)C(CC(=O)O)(c1ccccc1)c1ccccc1
4.49	AttenGpKa training set	0	-1	COC(=O)C(CC(=O)O)(c1ccccc1)c1ccccc1	COC(=O)C(CC(=O)[O-])(c1ccccc1)c1ccccc1	mol22655	COC(=O)C(CC(=O)O)(c1ccccc1)c1ccccc1