pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
4.46	OCHEM	0	-1	COC(=O)[C@@](CC(=O)O)(Cc1ccccc1)c1ccccc1	COC(=O)[C@@](CC(=O)[O-])(Cc1ccccc1)c1ccccc1	mol22661	COC(=O)C(CC(=O)O)(Cc1ccccc1)c1ccccc1
4.46000003814697	QSARToolbox	0	-1	COC(=O)[C@@](CC(=O)O)(Cc1ccccc1)c1ccccc1	COC(=O)[C@@](CC(=O)[O-])(Cc1ccccc1)c1ccccc1	mol22661	COC(=O)C(CC(=O)O)(Cc1ccccc1)c1ccccc1