pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
10.0	IUPAC digitized pKa	0	-1	Sc1ccccn1	[S-]c1ccccn1	mol3729	Sc1ccccn1
9.81	IUPAC digitized pKa	0	-1	Sc1ccccn1	[S-]c1ccccn1	mol3729	Sc1ccccn1
9.89	Datawarrior	0	-1	Sc1ccccn1	[S-]c1ccccn1	mol3729	Sc1ccccn1
9.8900003	OCHEM	0	-1	Sc1ccccn1	[S-]c1ccccn1	mol3729	Sc1ccccn1
9.8	OCHEM	0	-1	Sc1ccccn1	[S-]c1ccccn1	mol3729	Sc1ccccn1
9.97000026702881	QSARToolbox	0	-1	Sc1ccccn1	[S-]c1ccccn1	mol3729	Sc1ccccn1
-1.22	Datawarrior	1	0	Sc1cccc[nH+]1	Sc1ccccn1	mol3729	Sc1ccccn1
1.70000004768372	QSARToolbox	1	0	Sc1cccc[nH+]1	Sc1ccccn1	mol3729	Sc1ccccn1
1.0	QSARToolbox	1	0	Sc1cccc[nH+]1	Sc1ccccn1	mol3729	Sc1ccccn1
-1.38	AttenGpKa training set	1	0	Sc1cccc[nH+]1	Sc1ccccn1	mol3729	Sc1ccccn1