pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
4.45	IUPAC digitized pKa	0	-1	COC(=O)[C@@](C)(CC(=O)O)Cc1ccc([N+](=O)[O-])cc1	COC(=O)[C@@](C)(CC(=O)[O-])Cc1ccc([N+](=O)[O-])cc1	mol11882	COC(=O)C(C)(CC(=O)O)Cc1ccc([N+](=O)[O-])cc1