pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
5.46	Datawarrior	0	-1	CC(=O)Nc1ccc(S(=O)(=O)Nc2nccc(C)n2)cc1	CC(=O)Nc1ccc(S(=O)(=O)[N-]c2nccc(C)n2)cc1	mol15377	CC(=O)Nc1ccc(S(=O)(=O)Nc2nccc(C)n2)cc1
5.46000003814697	QSARToolbox	0	-1	CC(=O)Nc1ccc(S(=O)(=O)Nc2nccc(C)n2)cc1	CC(=O)Nc1ccc(S(=O)(=O)[N-]c2nccc(C)n2)cc1	mol15377	CC(=O)Nc1ccc(S(=O)(=O)Nc2nccc(C)n2)cc1
0.9	Datawarrior	2	1	CC(=O)Nc1ccc(S(=O)(=O)[NH2+]c2nccc(C)[nH+]2)cc1,CC(=O)Nc1ccc(S(=O)(=O)Nc2[nH+]ccc(C)[nH+]2)cc1,CC(=O)Nc1ccc(S(=O)(=O)[NH2+]c2nc(C)cc[nH+]2)cc1	CC(=O)Nc1ccc(S(=O)(=O)Nc2nccc(C)[nH+]2)cc1,CC(=O)Nc1ccc(S(=O)(=O)[NH2+]c2nccc(C)n2)cc1,CC(=O)Nc1ccc(S(=O)(=O)Nc2nc(C)cc[nH+]2)cc1	mol15377	CC(=O)Nc1ccc(S(=O)(=O)Nc2nccc(C)n2)cc1
0.89999998	OCHEM	2	1	CC(=O)Nc1ccc(S(=O)(=O)[NH2+]c2nccc(C)[nH+]2)cc1,CC(=O)Nc1ccc(S(=O)(=O)Nc2[nH+]ccc(C)[nH+]2)cc1,CC(=O)Nc1ccc(S(=O)(=O)[NH2+]c2nc(C)cc[nH+]2)cc1	CC(=O)Nc1ccc(S(=O)(=O)Nc2nccc(C)[nH+]2)cc1,CC(=O)Nc1ccc(S(=O)(=O)[NH2+]c2nccc(C)n2)cc1,CC(=O)Nc1ccc(S(=O)(=O)Nc2nc(C)cc[nH+]2)cc1	mol15377	CC(=O)Nc1ccc(S(=O)(=O)Nc2nccc(C)n2)cc1
13.1000003814697	QSARToolbox	-1	-2	CC(=O)Nc1ccc(S(=O)(=O)[N-]c2nccc(C)n2)cc1	CC(=O)[N-]c1ccc(S(=O)(=O)[N-]c2nccc(C)n2)cc1	mol15377	CC(=O)Nc1ccc(S(=O)(=O)Nc2nccc(C)n2)cc1