pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
8.43	IUPAC digitized pKa	0	-1	Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1	Nc1ccc(S(=O)(=O)[N-]c2ccccn2)cc1	mol3373	Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1
8.64	IUPAC digitized pKa	0	-1	Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1	Nc1ccc(S(=O)(=O)[N-]c2ccccn2)cc1	mol3373	Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1
8.48	IUPAC digitized pKa	0	-1	Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1	Nc1ccc(S(=O)(=O)[N-]c2ccccn2)cc1	mol3373	Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1
8.51	Datawarrior	0	-1	Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1	Nc1ccc(S(=O)(=O)[N-]c2ccccn2)cc1	mol3373	Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1
8.54	OCHEM	0	-1	Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1	Nc1ccc(S(=O)(=O)[N-]c2ccccn2)cc1	mol3373	Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1
8.5100002	OCHEM	0	-1	Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1	Nc1ccc(S(=O)(=O)[N-]c2ccccn2)cc1	mol3373	Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1
8.56	Baltruschat ChEMBL	0	-1	Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1	Nc1ccc(S(=O)(=O)[N-]c2ccccn2)cc1	mol3373	Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1
2.58	IUPAC digitized pKa	1	0	[NH3+]c1ccc(S(=O)(=O)Nc2ccccn2)cc1,Nc1ccc(S(=O)(=O)[NH2+]c2ccccn2)cc1,Nc1ccc(S(=O)(=O)Nc2cccc[nH+]2)cc1	Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1	mol3373	Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1
2.5799999	OCHEM	1	0	[NH3+]c1ccc(S(=O)(=O)Nc2ccccn2)cc1,Nc1ccc(S(=O)(=O)[NH2+]c2ccccn2)cc1,Nc1ccc(S(=O)(=O)Nc2cccc[nH+]2)cc1	Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1	mol3373	Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1
3.0	AttenGpKa training set	1	0	[NH3+]c1ccc(S(=O)(=O)Nc2ccccn2)cc1,Nc1ccc(S(=O)(=O)[NH2+]c2ccccn2)cc1,Nc1ccc(S(=O)(=O)Nc2cccc[nH+]2)cc1	Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1	mol3373	Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1
1.0	IUPAC digitized pKa	2	1	[NH3+]c1ccc(S(=O)(=O)[NH2+]c2ccccn2)cc1,Nc1ccc(S(=O)(=O)[NH2+]c2cccc[nH+]2)cc1	[NH3+]c1ccc(S(=O)(=O)Nc2ccccn2)cc1,Nc1ccc(S(=O)(=O)[NH2+]c2ccccn2)cc1,Nc1ccc(S(=O)(=O)Nc2cccc[nH+]2)cc1	mol3373	Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1