pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
4.715	IUPAC digitized pKa	0	-1	O=[N+]([O-])c1ccc(S)cc1	O=[N+]([O-])c1ccc([S-])cc1	mol2267	O=[N+]([O-])c1ccc(S)cc1
4.42	IUPAC digitized pKa	0	-1	O=[N+]([O-])c1ccc(S)cc1	O=[N+]([O-])c1ccc([S-])cc1	mol2267	O=[N+]([O-])c1ccc(S)cc1
4.64	Datawarrior	0	-1	O=[N+]([O-])c1ccc(S)cc1	O=[N+]([O-])c1ccc([S-])cc1	mol2267	O=[N+]([O-])c1ccc(S)cc1
4.6399999	OCHEM	0	-1	O=[N+]([O-])c1ccc(S)cc1	O=[N+]([O-])c1ccc([S-])cc1	mol2267	O=[N+]([O-])c1ccc(S)cc1
4.6	OCHEM	0	-1	O=[N+]([O-])c1ccc(S)cc1	O=[N+]([O-])c1ccc([S-])cc1	mol2267	O=[N+]([O-])c1ccc(S)cc1
4.7	OCHEM	0	-1	O=[N+]([O-])c1ccc(S)cc1	O=[N+]([O-])c1ccc([S-])cc1	mol2267	O=[N+]([O-])c1ccc(S)cc1
4.6100001335144	QSARToolbox	0	-1	O=[N+]([O-])c1ccc(S)cc1	O=[N+]([O-])c1ccc([S-])cc1	mol2267	O=[N+]([O-])c1ccc(S)cc1
5.09999990463257	QSARToolbox	0	-1	O=[N+]([O-])c1ccc(S)cc1	O=[N+]([O-])c1ccc([S-])cc1	mol2267	O=[N+]([O-])c1ccc(S)cc1
4.5	AttenGpKa training set	0	-1	O=[N+]([O-])c1ccc(S)cc1	O=[N+]([O-])c1ccc([S-])cc1	mol2267	O=[N+]([O-])c1ccc(S)cc1