pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
2.37	IUPAC digitized pKa	0	-1	CC([C@H](O)C(=O)O)([N+](=O)[O-])[N+](=O)[O-]	CC([C@H](O)C(=O)[O-])([N+](=O)[O-])[N+](=O)[O-]	mol9204	CC(C(O)C(=O)O)([N+](=O)[O-])[N+](=O)[O-]
2.36999988555908	QSARToolbox	0	-1	CC([C@H](O)C(=O)O)([N+](=O)[O-])[N+](=O)[O-]	CC([C@H](O)C(=O)[O-])([N+](=O)[O-])[N+](=O)[O-]	mol9204	CC(C(O)C(=O)O)([N+](=O)[O-])[N+](=O)[O-]
5.42000007629395	QSARToolbox	0	-1	CC([C@H](O)C(=O)O)([N+](=O)[O-])[N+](=O)[O-]	CC([C@H](O)C(=O)[O-])([N+](=O)[O-])[N+](=O)[O-]	mol9204	CC(C(O)C(=O)O)([N+](=O)[O-])[N+](=O)[O-]
5.42	IUPAC digitized pKa	-1	-2	CC([C@H](O)C(=O)[O-])([N+](=O)[O-])[N+](=O)[O-]	CC([C-]([O-])C(=O)O)([N+](=O)[O-])[N+](=O)[O-],CC([C-](O)C(=O)[O-])([N+](=O)[O-])[N+](=O)[O-]	mol9204	CC(C(O)C(=O)O)([N+](=O)[O-])[N+](=O)[O-]