pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
6.94	IUPAC digitized pKa	0	-1	[S-]c1cc[nH+]cn1,Sc1ccncn1	[S-]c1ccncn1	mol4202	Sc1ccncn1
6.7	Datawarrior	0	-1	[S-]c1cc[nH+]cn1,Sc1ccncn1	[S-]c1ccncn1	mol4202	Sc1ccncn1
6.6999998	OCHEM	0	-1	[S-]c1cc[nH+]cn1,Sc1ccncn1	[S-]c1ccncn1	mol4202	Sc1ccncn1
6.94000005722046	QSARToolbox	0	-1	[S-]c1cc[nH+]cn1,Sc1ccncn1	[S-]c1ccncn1	mol4202	Sc1ccncn1
6.86999988555908	QSARToolbox	0	-1	[S-]c1cc[nH+]cn1,Sc1ccncn1	[S-]c1ccncn1	mol4202	Sc1ccncn1
6.9	AttenGpKa training set	0	-1	[S-]c1cc[nH+]cn1,Sc1ccncn1	[S-]c1ccncn1	mol4202	Sc1ccncn1
0.680000007152557	QSARToolbox	1	0	Sc1ccnc[nH+]1,Sc1cc[nH+]cn1	[S-]c1cc[nH+]cn1,Sc1ccncn1	mol4202	Sc1ccncn1
-0.75	QSARToolbox	1	0	Sc1ccnc[nH+]1,Sc1cc[nH+]cn1	[S-]c1cc[nH+]cn1,Sc1ccncn1	mol4202	Sc1ccncn1
0.68	AttenGpKa training set	1	0	Sc1ccnc[nH+]1,Sc1cc[nH+]cn1	[S-]c1cc[nH+]cn1,Sc1ccncn1	mol4202	Sc1ccncn1
-6.63000011444092	QSARToolbox	2	1	Sc1cc[nH+]c[nH+]1	Sc1ccnc[nH+]1,Sc1cc[nH+]cn1	mol4202	Sc1ccncn1