pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
5.55	AttenGpKa training set	1	0	[NH3+]c1ncnc2ccc([N+](=O)[O-])cc12,Nc1nc[nH+]c2ccc([N+](=O)[O-])cc12,Nc1[nH+]cnc2ccc([N+](=O)[O-])cc12	Nc1ncnc2ccc([N+](=O)[O-])cc12	mol26078	Nc1ncnc2ccc([N+](=O)[O-])cc12
1.28	AttenGpKa training set	1	0	[NH3+]c1ncnc2ccc([N+](=O)[O-])cc12,Nc1nc[nH+]c2ccc([N+](=O)[O-])cc12,Nc1[nH+]cnc2ccc([N+](=O)[O-])cc12	Nc1ncnc2ccc([N+](=O)[O-])cc12	mol26078	Nc1ncnc2ccc([N+](=O)[O-])cc12