pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
5.241	IUPAC digitized pKa	0	-1	O=[N+]([O-])c1cccc(S)c1	O=[N+]([O-])c1cccc([S-])c1	mol462	O=[N+]([O-])c1cccc(S)c1
5.24	Datawarrior	0	-1	O=[N+]([O-])c1cccc(S)c1	O=[N+]([O-])c1cccc([S-])c1	mol462	O=[N+]([O-])c1cccc(S)c1
5.2399998	OCHEM	0	-1	O=[N+]([O-])c1cccc(S)c1	O=[N+]([O-])c1cccc([S-])c1	mol462	O=[N+]([O-])c1cccc(S)c1
5.23999977111816	QSARToolbox	0	-1	O=[N+]([O-])c1cccc(S)c1	O=[N+]([O-])c1cccc([S-])c1	mol462	O=[N+]([O-])c1cccc(S)c1
4.5	QSARToolbox	0	-1	O=[N+]([O-])c1cccc(S)c1	O=[N+]([O-])c1cccc([S-])c1	mol462	O=[N+]([O-])c1cccc(S)c1
6.07999992370606	QSARToolbox	0	-1	O=[N+]([O-])c1cccc(S)c1	O=[N+]([O-])c1cccc([S-])c1	mol462	O=[N+]([O-])c1cccc(S)c1
4.92	AttenGpKa training set	0	-1	O=[N+]([O-])c1cccc(S)c1	O=[N+]([O-])c1cccc([S-])c1	mol462	O=[N+]([O-])c1cccc(S)c1