pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
3.67	IUPAC digitized pKa	1	0	Cn1c[nH+]c2ccc([N+](=O)[O-])cc21	Cn1cnc2ccc([N+](=O)[O-])cc21	mol4530	Cn1cnc2ccc([N+](=O)[O-])cc21
3.35	OCHEM	1	0	Cn1c[nH+]c2ccc([N+](=O)[O-])cc21	Cn1cnc2ccc([N+](=O)[O-])cc21	mol4530	Cn1cnc2ccc([N+](=O)[O-])cc21
4.2	AttenGpKa training set	1	0	Cn1c[nH+]c2ccc([N+](=O)[O-])cc21	Cn1cnc2ccc([N+](=O)[O-])cc21	mol4530	Cn1cnc2ccc([N+](=O)[O-])cc21