pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
6.25	IUPAC digitized pKa	0	-1	Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1	Nc1ccc(S(=O)(=O)[N-]c2ncccn2)cc1	mol606	Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1
6.48	IUPAC digitized pKa	0	-1	Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1	Nc1ccc(S(=O)(=O)[N-]c2ncccn2)cc1	mol606	Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1
6.56	IUPAC digitized pKa	0	-1	Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1	Nc1ccc(S(=O)(=O)[N-]c2ncccn2)cc1	mol606	Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1
6.34	IUPAC digitized pKa	0	-1	Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1	Nc1ccc(S(=O)(=O)[N-]c2ncccn2)cc1	mol606	Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1
6.35	IUPAC digitized pKa	0	-1	Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1	Nc1ccc(S(=O)(=O)[N-]c2ncccn2)cc1	mol606	Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1
6.42	Datawarrior	0	-1	Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1	Nc1ccc(S(=O)(=O)[N-]c2ncccn2)cc1	mol606	Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1
6.4200001	OCHEM	0	-1	Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1	Nc1ccc(S(=O)(=O)[N-]c2ncccn2)cc1	mol606	Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1
6.29	OCHEM	0	-1	Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1	Nc1ccc(S(=O)(=O)[N-]c2ncccn2)cc1	mol606	Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1
6.4	Baltruschat ChEMBL	0	-1	Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1	Nc1ccc(S(=O)(=O)[N-]c2ncccn2)cc1	mol606	Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1
6.5	Baltruschat ChEMBL	0	-1	Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1	Nc1ccc(S(=O)(=O)[N-]c2ncccn2)cc1	mol606	Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1
6.37	Baltruschat ChEMBL	0	-1	Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1	Nc1ccc(S(=O)(=O)[N-]c2ncccn2)cc1	mol606	Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1
6.52	Baltruschat ChEMBL	0	-1	Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1	Nc1ccc(S(=O)(=O)[N-]c2ncccn2)cc1	mol606	Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1
2.38	IUPAC digitized pKa	1	0	[NH3+]c1ccc(S(=O)(=O)Nc2ncccn2)cc1,Nc1ccc(S(=O)(=O)Nc2nccc[nH+]2)cc1,Nc1ccc(S(=O)(=O)[NH2+]c2ncccn2)cc1	Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1	mol606	Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1
2.0	IUPAC digitized pKa	1	0	[NH3+]c1ccc(S(=O)(=O)Nc2ncccn2)cc1,Nc1ccc(S(=O)(=O)Nc2nccc[nH+]2)cc1,Nc1ccc(S(=O)(=O)[NH2+]c2ncccn2)cc1	Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1	mol606	Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1