pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
2.514	IUPAC digitized pKa	0	-1	O=S(=O)(O)c1cc(I)c(O)c2ncccc12,O=S(=O)([O-])c1cc(I)c(O)c2[nH+]cccc12	O=S(=O)([O-])c1cc(I)c(O)c2ncccc12	mol4422	O=S(=O)(O)c1cc(I)c(O)c2ncccc12
2.61	IUPAC digitized pKa	0	-1	O=S(=O)(O)c1cc(I)c(O)c2ncccc12,O=S(=O)([O-])c1cc(I)c(O)c2[nH+]cccc12	O=S(=O)([O-])c1cc(I)c(O)c2ncccc12	mol4422	O=S(=O)(O)c1cc(I)c(O)c2ncccc12
2.42	IUPAC digitized pKa	0	-1	O=S(=O)(O)c1cc(I)c(O)c2ncccc12,O=S(=O)([O-])c1cc(I)c(O)c2[nH+]cccc12	O=S(=O)([O-])c1cc(I)c(O)c2ncccc12	mol4422	O=S(=O)(O)c1cc(I)c(O)c2ncccc12
2.45	IUPAC digitized pKa	0	-1	O=S(=O)(O)c1cc(I)c(O)c2ncccc12,O=S(=O)([O-])c1cc(I)c(O)c2[nH+]cccc12	O=S(=O)([O-])c1cc(I)c(O)c2ncccc12	mol4422	O=S(=O)(O)c1cc(I)c(O)c2ncccc12
2.22	IUPAC digitized pKa	0	-1	O=S(=O)(O)c1cc(I)c(O)c2ncccc12,O=S(=O)([O-])c1cc(I)c(O)c2[nH+]cccc12	O=S(=O)([O-])c1cc(I)c(O)c2ncccc12	mol4422	O=S(=O)(O)c1cc(I)c(O)c2ncccc12
2.5	IUPAC digitized pKa	0	-1	O=S(=O)(O)c1cc(I)c(O)c2ncccc12,O=S(=O)([O-])c1cc(I)c(O)c2[nH+]cccc12	O=S(=O)([O-])c1cc(I)c(O)c2ncccc12	mol4422	O=S(=O)(O)c1cc(I)c(O)c2ncccc12
2.41	IUPAC digitized pKa	0	-1	O=S(=O)(O)c1cc(I)c(O)c2ncccc12,O=S(=O)([O-])c1cc(I)c(O)c2[nH+]cccc12	O=S(=O)([O-])c1cc(I)c(O)c2ncccc12	mol4422	O=S(=O)(O)c1cc(I)c(O)c2ncccc12
2.96	IUPAC digitized pKa	0	-1	O=S(=O)(O)c1cc(I)c(O)c2ncccc12,O=S(=O)([O-])c1cc(I)c(O)c2[nH+]cccc12	O=S(=O)([O-])c1cc(I)c(O)c2ncccc12	mol4422	O=S(=O)(O)c1cc(I)c(O)c2ncccc12
2.51	OCHEM	0	-1	O=S(=O)(O)c1cc(I)c(O)c2ncccc12,O=S(=O)([O-])c1cc(I)c(O)c2[nH+]cccc12	O=S(=O)([O-])c1cc(I)c(O)c2ncccc12	mol4422	O=S(=O)(O)c1cc(I)c(O)c2ncccc12
2.50999999046326	QSARToolbox	0	-1	O=S(=O)(O)c1cc(I)c(O)c2ncccc12,O=S(=O)([O-])c1cc(I)c(O)c2[nH+]cccc12	O=S(=O)([O-])c1cc(I)c(O)c2ncccc12	mol4422	O=S(=O)(O)c1cc(I)c(O)c2ncccc12
2.42000007629395	QSARToolbox	0	-1	O=S(=O)(O)c1cc(I)c(O)c2ncccc12,O=S(=O)([O-])c1cc(I)c(O)c2[nH+]cccc12	O=S(=O)([O-])c1cc(I)c(O)c2ncccc12	mol4422	O=S(=O)(O)c1cc(I)c(O)c2ncccc12
2.51399993896484	QSARToolbox	0	-1	O=S(=O)(O)c1cc(I)c(O)c2ncccc12,O=S(=O)([O-])c1cc(I)c(O)c2[nH+]cccc12	O=S(=O)([O-])c1cc(I)c(O)c2ncccc12	mol4422	O=S(=O)(O)c1cc(I)c(O)c2ncccc12
2.505	AttenGpKa training set	0	-1	O=S(=O)(O)c1cc(I)c(O)c2ncccc12,O=S(=O)([O-])c1cc(I)c(O)c2[nH+]cccc12	O=S(=O)([O-])c1cc(I)c(O)c2ncccc12	mol4422	O=S(=O)(O)c1cc(I)c(O)c2ncccc12
7.417	IUPAC digitized pKa	-1	-2	O=S(=O)([O-])c1cc(I)c(O)c2ncccc12	O=S(=O)([O-])c1cc(I)c([O-])c2ncccc12	mol4422	O=S(=O)(O)c1cc(I)c(O)c2ncccc12
7.768	IUPAC digitized pKa	-1	-2	O=S(=O)([O-])c1cc(I)c(O)c2ncccc12	O=S(=O)([O-])c1cc(I)c([O-])c2ncccc12	mol4422	O=S(=O)(O)c1cc(I)c(O)c2ncccc12
7.267	IUPAC digitized pKa	-1	-2	O=S(=O)([O-])c1cc(I)c(O)c2ncccc12	O=S(=O)([O-])c1cc(I)c([O-])c2ncccc12	mol4422	O=S(=O)(O)c1cc(I)c(O)c2ncccc12
7.15	IUPAC digitized pKa	-1	-2	O=S(=O)([O-])c1cc(I)c(O)c2ncccc12	O=S(=O)([O-])c1cc(I)c([O-])c2ncccc12	mol4422	O=S(=O)(O)c1cc(I)c(O)c2ncccc12
6.9	IUPAC digitized pKa	-1	-2	O=S(=O)([O-])c1cc(I)c(O)c2ncccc12	O=S(=O)([O-])c1cc(I)c([O-])c2ncccc12	mol4422	O=S(=O)(O)c1cc(I)c(O)c2ncccc12
7.11	IUPAC digitized pKa	-1	-2	O=S(=O)([O-])c1cc(I)c(O)c2ncccc12	O=S(=O)([O-])c1cc(I)c([O-])c2ncccc12	mol4422	O=S(=O)(O)c1cc(I)c(O)c2ncccc12
7.1	IUPAC digitized pKa	-1	-2	O=S(=O)([O-])c1cc(I)c(O)c2ncccc12	O=S(=O)([O-])c1cc(I)c([O-])c2ncccc12	mol4422	O=S(=O)(O)c1cc(I)c(O)c2ncccc12
6.46	IUPAC digitized pKa	-1	-2	O=S(=O)([O-])c1cc(I)c(O)c2ncccc12	O=S(=O)([O-])c1cc(I)c([O-])c2ncccc12	mol4422	O=S(=O)(O)c1cc(I)c(O)c2ncccc12
7.26999998092651	QSARToolbox	-1	-2	O=S(=O)([O-])c1cc(I)c(O)c2ncccc12	O=S(=O)([O-])c1cc(I)c([O-])c2ncccc12	mol4422	O=S(=O)(O)c1cc(I)c(O)c2ncccc12
7.42000007629395	QSARToolbox	-1	-2	O=S(=O)([O-])c1cc(I)c(O)c2ncccc12	O=S(=O)([O-])c1cc(I)c([O-])c2ncccc12	mol4422	O=S(=O)(O)c1cc(I)c(O)c2ncccc12
7.41699981689453	QSARToolbox	-1	-2	O=S(=O)([O-])c1cc(I)c(O)c2ncccc12	O=S(=O)([O-])c1cc(I)c([O-])c2ncccc12	mol4422	O=S(=O)(O)c1cc(I)c(O)c2ncccc12