pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
5.98	AttenGpKa training set	0	-1	Nc1ccc(S(=O)(=O)Nc2cnc3ccccc3n2)cc1	Nc1ccc(S(=O)(=O)[N-]c2cnc3ccccc3n2)cc1	mol28639	Nc1ccc(S(=O)(=O)Nc2cnc3ccccc3n2)cc1
2.31	AttenGpKa training set	1	0	[NH3+]c1ccc(S(=O)(=O)Nc2cnc3ccccc3n2)cc1,Nc1ccc(S(=O)(=O)Nc2cnc3ccccc3[nH+]2)cc1,Nc1ccc(S(=O)(=O)[NH2+]c2cnc3ccccc3n2)cc1,Nc1ccc(S(=O)(=O)Nc2c[nH+]c3ccccc3n2)cc1	Nc1ccc(S(=O)(=O)Nc2cnc3ccccc3n2)cc1	mol28639	Nc1ccc(S(=O)(=O)Nc2cnc3ccccc3n2)cc1