pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
2.58	IUPAC digitized pKa	0	-1	COc1cc([N+](=O)[O-])cc(C(=O)O)c1O	COc1cc([N+](=O)[O-])cc(C(=O)[O-])c1O	mol10584	COc1cc([N+](=O)[O-])cc(C(=O)O)c1O
2.57999992370605	QSARToolbox	0	-1	COc1cc([N+](=O)[O-])cc(C(=O)O)c1O	COc1cc([N+](=O)[O-])cc(C(=O)[O-])c1O	mol10584	COc1cc([N+](=O)[O-])cc(C(=O)O)c1O
1.29999995231628	QSARToolbox	0	-1	COc1cc([N+](=O)[O-])cc(C(=O)O)c1O	COc1cc([N+](=O)[O-])cc(C(=O)[O-])c1O	mol10584	COc1cc([N+](=O)[O-])cc(C(=O)O)c1O
2.05	AttenGpKa training set	0	-1	COc1cc([N+](=O)[O-])cc(C(=O)O)c1O	COc1cc([N+](=O)[O-])cc(C(=O)[O-])c1O	mol10584	COc1cc([N+](=O)[O-])cc(C(=O)O)c1O
10.3	IUPAC digitized pKa	-1	-2	COc1cc([N+](=O)[O-])cc(C(=O)[O-])c1O	COc1cc([N+](=O)[O-])cc(C(=O)[O-])c1[O-]	mol10584	COc1cc([N+](=O)[O-])cc(C(=O)O)c1O