pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
10.22	IUPAC digitized pKa	0	-1	COc1ccc(S(N)(=O)=O)cc1	COc1ccc(S([NH-])(=O)=O)cc1	mol10371	COc1ccc(S(N)(=O)=O)cc1
9.93	Datawarrior	0	-1	COc1ccc(S(N)(=O)=O)cc1	COc1ccc(S([NH-])(=O)=O)cc1	mol10371	COc1ccc(S(N)(=O)=O)cc1
9.9300003	OCHEM	0	-1	COc1ccc(S(N)(=O)=O)cc1	COc1ccc(S([NH-])(=O)=O)cc1	mol10371	COc1ccc(S(N)(=O)=O)cc1
10.2200002670288	QSARToolbox	0	-1	COc1ccc(S(N)(=O)=O)cc1	COc1ccc(S([NH-])(=O)=O)cc1	mol10371	COc1ccc(S(N)(=O)=O)cc1
10.01333333	AttenGpKa training set	0	-1	COc1ccc(S(N)(=O)=O)cc1	COc1ccc(S([NH-])(=O)=O)cc1	mol10371	COc1ccc(S(N)(=O)=O)cc1