pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
6.04	IUPAC digitized pKa	0	-1	Nc1ccc(S(=O)(=O)Nc2cnccn2)cc1	Nc1ccc(S(=O)(=O)[N-]c2cnccn2)cc1	mol3998	Nc1ccc(S(=O)(=O)Nc2cnccn2)cc1
6.40000009536743	QSARToolbox	0	-1	Nc1ccc(S(=O)(=O)Nc2cnccn2)cc1	Nc1ccc(S(=O)(=O)[N-]c2cnccn2)cc1	mol3998	Nc1ccc(S(=O)(=O)Nc2cnccn2)cc1
1.78	IUPAC digitized pKa	1	0	Nc1ccc(S(=O)(=O)Nc2c[nH+]ccn2)cc1,[NH3+]c1ccc(S(=O)(=O)Nc2cnccn2)cc1,Nc1ccc(S(=O)(=O)[NH2+]c2cnccn2)cc1,Nc1ccc(S(=O)(=O)Nc2cncc[nH+]2)cc1	Nc1ccc(S(=O)(=O)Nc2cnccn2)cc1	mol3998	Nc1ccc(S(=O)(=O)Nc2cnccn2)cc1
1.77	Datawarrior	1	0	Nc1ccc(S(=O)(=O)Nc2c[nH+]ccn2)cc1,[NH3+]c1ccc(S(=O)(=O)Nc2cnccn2)cc1,Nc1ccc(S(=O)(=O)[NH2+]c2cnccn2)cc1,Nc1ccc(S(=O)(=O)Nc2cncc[nH+]2)cc1	Nc1ccc(S(=O)(=O)Nc2cnccn2)cc1	mol3998	Nc1ccc(S(=O)(=O)Nc2cnccn2)cc1