pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
4.12	IUPAC digitized pKa	0	-1	COc1cc(C(=O)O)cc([N+](=O)[O-])c1O	COc1cc(C(=O)O)cc([N+](=O)[O-])c1[O-],COc1cc(C(=O)[O-])cc([N+](=O)[O-])c1O	mol10585	COc1cc(C(=O)O)cc([N+](=O)[O-])c1O
4.11999988555908	QSARToolbox	0	-1	COc1cc(C(=O)O)cc([N+](=O)[O-])c1O	COc1cc(C(=O)O)cc([N+](=O)[O-])c1[O-],COc1cc(C(=O)[O-])cc([N+](=O)[O-])c1O	mol10585	COc1cc(C(=O)O)cc([N+](=O)[O-])c1O
2.77	AttenGpKa training set	0	-1	COc1cc(C(=O)O)cc([N+](=O)[O-])c1O	COc1cc(C(=O)O)cc([N+](=O)[O-])c1[O-],COc1cc(C(=O)[O-])cc([N+](=O)[O-])c1O	mol10585	COc1cc(C(=O)O)cc([N+](=O)[O-])c1O
6.0	IUPAC digitized pKa	-1	-2	COc1cc(C(=O)O)cc([N+](=O)[O-])c1[O-],COc1cc(C(=O)[O-])cc([N+](=O)[O-])c1O	COc1cc(C(=O)[O-])cc([N+](=O)[O-])c1[O-]	mol10585	COc1cc(C(=O)O)cc([N+](=O)[O-])c1O