pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
4.66	OCHEM	0	-1	COC(=O)C(CC(=O)O)(Cc1ccccc1)Cc1ccccc1	COC(=O)C(CC(=O)[O-])(Cc1ccccc1)Cc1ccccc1	mol22665	COC(=O)C(CC(=O)O)(Cc1ccccc1)Cc1ccccc1
4.67000007629395	QSARToolbox	0	-1	COC(=O)C(CC(=O)O)(Cc1ccccc1)Cc1ccccc1	COC(=O)C(CC(=O)[O-])(Cc1ccccc1)Cc1ccccc1	mol22665	COC(=O)C(CC(=O)O)(Cc1ccccc1)Cc1ccccc1
4.65999984741211	QSARToolbox	0	-1	COC(=O)C(CC(=O)O)(Cc1ccccc1)Cc1ccccc1	COC(=O)C(CC(=O)[O-])(Cc1ccccc1)Cc1ccccc1	mol22665	COC(=O)C(CC(=O)O)(Cc1ccccc1)Cc1ccccc1
4.67	AttenGpKa training set	0	-1	COC(=O)C(CC(=O)O)(Cc1ccccc1)Cc1ccccc1	COC(=O)C(CC(=O)[O-])(Cc1ccccc1)Cc1ccccc1	mol22665	COC(=O)C(CC(=O)O)(Cc1ccccc1)Cc1ccccc1