pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
7.12	IUPAC digitized pKa	0	-1	Nc1ccc(S(=O)(=O)Nc2nccs2)cc1	Nc1ccc(S(=O)(=O)[N-]c2nccs2)cc1	mol4236	Nc1ccc(S(=O)(=O)Nc2nccs2)cc1
7.43	IUPAC digitized pKa	0	-1	Nc1ccc(S(=O)(=O)Nc2nccs2)cc1	Nc1ccc(S(=O)(=O)[N-]c2nccs2)cc1	mol4236	Nc1ccc(S(=O)(=O)Nc2nccs2)cc1
7.23	IUPAC digitized pKa	0	-1	Nc1ccc(S(=O)(=O)Nc2nccs2)cc1	Nc1ccc(S(=O)(=O)[N-]c2nccs2)cc1	mol4236	Nc1ccc(S(=O)(=O)Nc2nccs2)cc1
7.25	Datawarrior	0	-1	Nc1ccc(S(=O)(=O)Nc2nccs2)cc1	Nc1ccc(S(=O)(=O)[N-]c2nccs2)cc1	mol4236	Nc1ccc(S(=O)(=O)Nc2nccs2)cc1
7.2	OCHEM	0	-1	Nc1ccc(S(=O)(=O)Nc2nccs2)cc1	Nc1ccc(S(=O)(=O)[N-]c2nccs2)cc1	mol4236	Nc1ccc(S(=O)(=O)Nc2nccs2)cc1
7.168	OCHEM	0	-1	Nc1ccc(S(=O)(=O)Nc2nccs2)cc1	Nc1ccc(S(=O)(=O)[N-]c2nccs2)cc1	mol4236	Nc1ccc(S(=O)(=O)Nc2nccs2)cc1
7.19999980926514	QSARToolbox	0	-1	Nc1ccc(S(=O)(=O)Nc2nccs2)cc1	Nc1ccc(S(=O)(=O)[N-]c2nccs2)cc1	mol4236	Nc1ccc(S(=O)(=O)Nc2nccs2)cc1
7.13	AttenGpKa training set	0	-1	Nc1ccc(S(=O)(=O)Nc2nccs2)cc1	Nc1ccc(S(=O)(=O)[N-]c2nccs2)cc1	mol4236	Nc1ccc(S(=O)(=O)Nc2nccs2)cc1
2.36	IUPAC digitized pKa	1	0	Nc1ccc(S(=O)(=O)Nc2[nH+]ccs2)cc1,[NH3+]c1ccc(S(=O)(=O)Nc2nccs2)cc1,Nc1ccc(S(=O)(=O)[NH2+]c2nccs2)cc1	Nc1ccc(S(=O)(=O)Nc2nccs2)cc1	mol4236	Nc1ccc(S(=O)(=O)Nc2nccs2)cc1
2.1	IUPAC digitized pKa	1	0	Nc1ccc(S(=O)(=O)Nc2[nH+]ccs2)cc1,[NH3+]c1ccc(S(=O)(=O)Nc2nccs2)cc1,Nc1ccc(S(=O)(=O)[NH2+]c2nccs2)cc1	Nc1ccc(S(=O)(=O)Nc2nccs2)cc1	mol4236	Nc1ccc(S(=O)(=O)Nc2nccs2)cc1
2.35	Datawarrior	1	0	Nc1ccc(S(=O)(=O)Nc2[nH+]ccs2)cc1,[NH3+]c1ccc(S(=O)(=O)Nc2nccs2)cc1,Nc1ccc(S(=O)(=O)[NH2+]c2nccs2)cc1	Nc1ccc(S(=O)(=O)Nc2nccs2)cc1	mol4236	Nc1ccc(S(=O)(=O)Nc2nccs2)cc1
2.3499999	OCHEM	1	0	Nc1ccc(S(=O)(=O)Nc2[nH+]ccs2)cc1,[NH3+]c1ccc(S(=O)(=O)Nc2nccs2)cc1,Nc1ccc(S(=O)(=O)[NH2+]c2nccs2)cc1	Nc1ccc(S(=O)(=O)Nc2nccs2)cc1	mol4236	Nc1ccc(S(=O)(=O)Nc2nccs2)cc1
2.13	AttenGpKa training set	1	0	Nc1ccc(S(=O)(=O)Nc2[nH+]ccs2)cc1,[NH3+]c1ccc(S(=O)(=O)Nc2nccs2)cc1,Nc1ccc(S(=O)(=O)[NH2+]c2nccs2)cc1	Nc1ccc(S(=O)(=O)Nc2nccs2)cc1	mol4236	Nc1ccc(S(=O)(=O)Nc2nccs2)cc1