pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
4.06	OCHEM	0	-1	COC(=O)C[C@@](Cc1ccccc1)(C(=O)O)c1ccccc1	COC(=O)C[C@@](Cc1ccccc1)(C(=O)[O-])c1ccccc1	mol22663	COC(=O)CC(Cc1ccccc1)(C(=O)O)c1ccccc1
4.05000019073486	QSARToolbox	0	-1	COC(=O)C[C@@](Cc1ccccc1)(C(=O)O)c1ccccc1	COC(=O)C[C@@](Cc1ccccc1)(C(=O)[O-])c1ccccc1	mol22663	COC(=O)CC(Cc1ccccc1)(C(=O)O)c1ccccc1
4.59999990463257	QSARToolbox	0	-1	COC(=O)C[C@@](Cc1ccccc1)(C(=O)O)c1ccccc1	COC(=O)C[C@@](Cc1ccccc1)(C(=O)[O-])c1ccccc1	mol22663	COC(=O)CC(Cc1ccccc1)(C(=O)O)c1ccccc1
4.05	AttenGpKa training set	0	-1	COC(=O)C[C@@](Cc1ccccc1)(C(=O)O)c1ccccc1	COC(=O)C[C@@](Cc1ccccc1)(C(=O)[O-])c1ccccc1	mol22663	COC(=O)CC(Cc1ccccc1)(C(=O)O)c1ccccc1