pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
4.46	IUPAC digitized pKa	0	-1	COC(=O)[C@@](C)(CC(=O)O)c1ccccc1	COC(=O)[C@@](C)(CC(=O)[O-])c1ccccc1	mol11667	COC(=O)C(C)(CC(=O)O)c1ccccc1
4.46000003814697	QSARToolbox	0	-1	COC(=O)[C@@](C)(CC(=O)O)c1ccccc1	COC(=O)[C@@](C)(CC(=O)[O-])c1ccccc1	mol11667	COC(=O)C(C)(CC(=O)O)c1ccccc1