pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
2.81	IUPAC digitized pKa	0	-1	O=[N+]([O-])c1cccc([S@@](=O)O)c1	O=[N+]([O-])c1cccc([S@@](=O)[O-])c1	mol9877	O=[N+]([O-])c1cccc(S(=O)O)c1
1.88	IUPAC digitized pKa	0	-1	O=[N+]([O-])c1cccc([S@@](=O)O)c1	O=[N+]([O-])c1cccc([S@@](=O)[O-])c1	mol9877	O=[N+]([O-])c1cccc(S(=O)O)c1
1.21	Datawarrior	0	-1	O=[N+]([O-])c1cccc([S@@](=O)O)c1	O=[N+]([O-])c1cccc([S@@](=O)[O-])c1	mol9877	O=[N+]([O-])c1cccc(S(=O)O)c1
0.550000011920929	QSARToolbox	0	-1	O=[N+]([O-])c1cccc([S@@](=O)O)c1	O=[N+]([O-])c1cccc([S@@](=O)[O-])c1	mol9877	O=[N+]([O-])c1cccc(S(=O)O)c1
1.87999999523163	QSARToolbox	0	-1	O=[N+]([O-])c1cccc([S@@](=O)O)c1	O=[N+]([O-])c1cccc([S@@](=O)[O-])c1	mol9877	O=[N+]([O-])c1cccc(S(=O)O)c1