pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
9.45	IUPAC digitized pKa	0	-1	Oc1ccnc(O)n1	[O-]c1ccnc(O)n1,[O-]c1nccc(O)n1	mol4171	Oc1ccnc(O)n1
9.5	IUPAC digitized pKa	0	-1	Oc1ccnc(O)n1	[O-]c1ccnc(O)n1,[O-]c1nccc(O)n1	mol4171	Oc1ccnc(O)n1
9.38	IUPAC digitized pKa	0	-1	Oc1ccnc(O)n1	[O-]c1ccnc(O)n1,[O-]c1nccc(O)n1	mol4171	Oc1ccnc(O)n1
9.43	IUPAC digitized pKa	0	-1	Oc1ccnc(O)n1	[O-]c1ccnc(O)n1,[O-]c1nccc(O)n1	mol4171	Oc1ccnc(O)n1
9.51	IUPAC digitized pKa	0	-1	Oc1ccnc(O)n1	[O-]c1ccnc(O)n1,[O-]c1nccc(O)n1	mol4171	Oc1ccnc(O)n1
9.35999965667725	QSARToolbox	0	-1	Oc1ccnc(O)n1	[O-]c1ccnc(O)n1,[O-]c1nccc(O)n1	mol4171	Oc1ccnc(O)n1
9.44999980926514	QSARToolbox	0	-1	Oc1ccnc(O)n1	[O-]c1ccnc(O)n1,[O-]c1nccc(O)n1	mol4171	Oc1ccnc(O)n1
9.38000011444092	QSARToolbox	0	-1	Oc1ccnc(O)n1	[O-]c1ccnc(O)n1,[O-]c1nccc(O)n1	mol4171	Oc1ccnc(O)n1
9.15999984741211	QSARToolbox	0	-1	Oc1ccnc(O)n1	[O-]c1ccnc(O)n1,[O-]c1nccc(O)n1	mol4171	Oc1ccnc(O)n1
9.17000007629395	QSARToolbox	0	-1	Oc1ccnc(O)n1	[O-]c1ccnc(O)n1,[O-]c1nccc(O)n1	mol4171	Oc1ccnc(O)n1
9.46000003814697	QSARToolbox	0	-1	Oc1ccnc(O)n1	[O-]c1ccnc(O)n1,[O-]c1nccc(O)n1	mol4171	Oc1ccnc(O)n1
9.28999996185303	QSARToolbox	0	-1	Oc1ccnc(O)n1	[O-]c1ccnc(O)n1,[O-]c1nccc(O)n1	mol4171	Oc1ccnc(O)n1
9.26000022888184	QSARToolbox	0	-1	Oc1ccnc(O)n1	[O-]c1ccnc(O)n1,[O-]c1nccc(O)n1	mol4171	Oc1ccnc(O)n1
9.42	AttenGpKa training set	0	-1	Oc1ccnc(O)n1	[O-]c1ccnc(O)n1,[O-]c1nccc(O)n1	mol4171	Oc1ccnc(O)n1
-3.38000011444092	QSARToolbox	1	0	Oc1ccnc(O)[nH+]1,Oc1cc[nH+]c(O)n1	Oc1ccnc(O)n1	mol4171	Oc1ccnc(O)n1
-7.3	AttenGpKa training set	2	1	Oc1cc[nH+]c(O)[nH+]1	Oc1ccnc(O)[nH+]1,Oc1cc[nH+]c(O)n1	mol4171	Oc1ccnc(O)n1
12.0	IUPAC digitized pKa	-1	-2	[O-]c1ccnc(O)n1,[O-]c1nccc(O)n1	[O-]c1ccnc([O-])n1	mol4171	Oc1ccnc(O)n1
13.3000001907349	QSARToolbox	-1	-2	[O-]c1ccnc(O)n1,[O-]c1nccc(O)n1	[O-]c1ccnc([O-])n1	mol4171	Oc1ccnc(O)n1
13.4899997711182	QSARToolbox	-1	-2	[O-]c1ccnc(O)n1,[O-]c1nccc(O)n1	[O-]c1ccnc([O-])n1	mol4171	Oc1ccnc(O)n1
13.1400003433228	QSARToolbox	-1	-2	[O-]c1ccnc(O)n1,[O-]c1nccc(O)n1	[O-]c1ccnc([O-])n1	mol4171	Oc1ccnc(O)n1
13.6000003814697	QSARToolbox	-1	-2	[O-]c1ccnc(O)n1,[O-]c1nccc(O)n1	[O-]c1ccnc([O-])n1	mol4171	Oc1ccnc(O)n1
13.2	AttenGpKa training set	-1	-2	[O-]c1ccnc(O)n1,[O-]c1nccc(O)n1	[O-]c1ccnc([O-])n1	mol4171	Oc1ccnc(O)n1