pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
9.91	AttenGpKa training set	0	-1	Nc1cccc(S(N)(=O)=O)c1	[NH-]S(=O)(=O)c1cccc(N)c1	mol1088	Nc1cccc(S(N)(=O)=O)c1
2.9	IUPAC digitized pKa	1	0	NS(=O)(=O)c1cccc([NH3+])c1,Nc1cccc(S([NH3+])(=O)=O)c1	Nc1cccc(S(N)(=O)=O)c1	mol1088	Nc1cccc(S(N)(=O)=O)c1
2.84	IUPAC digitized pKa	1	0	NS(=O)(=O)c1cccc([NH3+])c1,Nc1cccc(S([NH3+])(=O)=O)c1	Nc1cccc(S(N)(=O)=O)c1	mol1088	Nc1cccc(S(N)(=O)=O)c1
2.87	Datawarrior	1	0	NS(=O)(=O)c1cccc([NH3+])c1,Nc1cccc(S([NH3+])(=O)=O)c1	Nc1cccc(S(N)(=O)=O)c1	mol1088	Nc1cccc(S(N)(=O)=O)c1
2.8699999	OCHEM	1	0	NS(=O)(=O)c1cccc([NH3+])c1,Nc1cccc(S([NH3+])(=O)=O)c1	Nc1cccc(S(N)(=O)=O)c1	mol1088	Nc1cccc(S(N)(=O)=O)c1
2.90000009536743	QSARToolbox	1	0	NS(=O)(=O)c1cccc([NH3+])c1,Nc1cccc(S([NH3+])(=O)=O)c1	Nc1cccc(S(N)(=O)=O)c1	mol1088	Nc1cccc(S(N)(=O)=O)c1
2.83999991416931	QSARToolbox	1	0	NS(=O)(=O)c1cccc([NH3+])c1,Nc1cccc(S([NH3+])(=O)=O)c1	Nc1cccc(S(N)(=O)=O)c1	mol1088	Nc1cccc(S(N)(=O)=O)c1
2.83	AttenGpKa training set	1	0	NS(=O)(=O)c1cccc([NH3+])c1,Nc1cccc(S([NH3+])(=O)=O)c1	Nc1cccc(S(N)(=O)=O)c1	mol1088	Nc1cccc(S(N)(=O)=O)c1