pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
7.06	IUPAC digitized pKa	0	-1	Nc1ccc(S(=O)(=O)Nc2cccnn2)cc1	Nc1ccc(S(=O)(=O)[N-]c2cccnn2)cc1	mol4048	Nc1ccc(S(=O)(=O)Nc2cccnn2)cc1
7.0599999	OCHEM	0	-1	Nc1ccc(S(=O)(=O)Nc2cccnn2)cc1	Nc1ccc(S(=O)(=O)[N-]c2cccnn2)cc1	mol4048	Nc1ccc(S(=O)(=O)Nc2cccnn2)cc1
2.48	IUPAC digitized pKa	1	0	Nc1ccc(S(=O)(=O)Nc2cccn[nH+]2)cc1,Nc1ccc(S(=O)(=O)[NH2+]c2cccnn2)cc1,Nc1ccc(S(=O)(=O)Nc2ccc[nH+]n2)cc1,[NH3+]c1ccc(S(=O)(=O)Nc2cccnn2)cc1	Nc1ccc(S(=O)(=O)Nc2cccnn2)cc1	mol4048	Nc1ccc(S(=O)(=O)Nc2cccnn2)cc1
1.3	IUPAC digitized pKa	2	1	Nc1ccc(S(=O)(=O)Nc2ccc[nH+][nH+]2)cc1,[NH3+]c1ccc(S(=O)(=O)Nc2ccc[nH+]n2)cc1,[NH3+]c1ccc(S(=O)(=O)[NH2+]c2cccnn2)cc1,[NH3+]c1ccc(S(=O)(=O)Nc2cccn[nH+]2)cc1,Nc1ccc(S(=O)(=O)[NH2+]c2ccc[nH+]n2)cc1,Nc1ccc(S(=O)(=O)[NH2+]c2cccn[nH+]2)cc1	Nc1ccc(S(=O)(=O)Nc2cccn[nH+]2)cc1,Nc1ccc(S(=O)(=O)[NH2+]c2cccnn2)cc1,Nc1ccc(S(=O)(=O)Nc2ccc[nH+]n2)cc1,[NH3+]c1ccc(S(=O)(=O)Nc2cccnn2)cc1	mol4048	Nc1ccc(S(=O)(=O)Nc2cccnn2)cc1