pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
8.96	IUPAC digitized pKa	0	-1	Oc1ncnc2nc[nH]c12	[O-]c1ncnc2nc[nH]c12,Oc1ncnc2nc[n-]c12	mol4882	Oc1ncnc2nc[nH]c12
8.7	IUPAC digitized pKa	0	-1	Oc1ncnc2nc[nH]c12	[O-]c1ncnc2nc[nH]c12,Oc1ncnc2nc[n-]c12	mol4882	Oc1ncnc2nc[nH]c12
8.71	Datawarrior	0	-1	Oc1ncnc2nc[nH]c12	[O-]c1ncnc2nc[nH]c12,Oc1ncnc2nc[n-]c12	mol4882	Oc1ncnc2nc[nH]c12
8.81	Datawarrior	0	-1	Oc1ncnc2nc[nH]c12	[O-]c1ncnc2nc[nH]c12,Oc1ncnc2nc[n-]c12	mol4882	Oc1ncnc2nc[nH]c12
8.8100004	OCHEM	0	-1	Oc1ncnc2nc[nH]c12	[O-]c1ncnc2nc[nH]c12,Oc1ncnc2nc[n-]c12	mol4882	Oc1ncnc2nc[nH]c12
9.46000003814697	QSARToolbox	0	-1	Oc1ncnc2nc[nH]c12	[O-]c1ncnc2nc[nH]c12,Oc1ncnc2nc[n-]c12	mol4882	Oc1ncnc2nc[nH]c12
8.69999980926514	QSARToolbox	0	-1	Oc1ncnc2nc[nH]c12	[O-]c1ncnc2nc[nH]c12,Oc1ncnc2nc[n-]c12	mol4882	Oc1ncnc2nc[nH]c12
8.89999961853027	QSARToolbox	0	-1	Oc1ncnc2nc[nH]c12	[O-]c1ncnc2nc[nH]c12,Oc1ncnc2nc[n-]c12	mol4882	Oc1ncnc2nc[nH]c12
8.9399995803833	QSARToolbox	0	-1	Oc1ncnc2nc[nH]c12	[O-]c1ncnc2nc[nH]c12,Oc1ncnc2nc[n-]c12	mol4882	Oc1ncnc2nc[nH]c12
8.80000019073486	QSARToolbox	0	-1	Oc1ncnc2nc[nH]c12	[O-]c1ncnc2nc[nH]c12,Oc1ncnc2nc[n-]c12	mol4882	Oc1ncnc2nc[nH]c12
8.52000045776367	QSARToolbox	0	-1	Oc1ncnc2nc[nH]c12	[O-]c1ncnc2nc[nH]c12,Oc1ncnc2nc[n-]c12	mol4882	Oc1ncnc2nc[nH]c12
8.82	AttenGpKa training set	0	-1	Oc1ncnc2nc[nH]c12	[O-]c1ncnc2nc[nH]c12,Oc1ncnc2nc[n-]c12	mol4882	Oc1ncnc2nc[nH]c12
1.91	IUPAC digitized pKa	1	0	Oc1[nH+]cnc2nc[nH]c12,Oc1nc[nH+]c2nc[nH]c12,Oc1ncnc2[nH+]c[nH]c12	Oc1ncnc2nc[nH]c12	mol4882	Oc1ncnc2nc[nH]c12
1.99	Datawarrior	1	0	Oc1[nH+]cnc2nc[nH]c12,Oc1nc[nH+]c2nc[nH]c12,Oc1ncnc2[nH+]c[nH]c12	Oc1ncnc2nc[nH]c12	mol4882	Oc1ncnc2nc[nH]c12
2.0	QSARToolbox	1	0	Oc1[nH+]cnc2nc[nH]c12,Oc1nc[nH+]c2nc[nH]c12,Oc1ncnc2[nH+]c[nH]c12	Oc1ncnc2nc[nH]c12	mol4882	Oc1ncnc2nc[nH]c12
1.98000001907349	QSARToolbox	1	0	Oc1[nH+]cnc2nc[nH]c12,Oc1nc[nH+]c2nc[nH]c12,Oc1ncnc2[nH+]c[nH]c12	Oc1ncnc2nc[nH]c12	mol4882	Oc1ncnc2nc[nH]c12
1.98	AttenGpKa training set	1	0	Oc1[nH+]cnc2nc[nH]c12,Oc1nc[nH+]c2nc[nH]c12,Oc1ncnc2[nH+]c[nH]c12	Oc1ncnc2nc[nH]c12	mol4882	Oc1ncnc2nc[nH]c12
12.18	IUPAC digitized pKa	-1	-2	[O-]c1ncnc2nc[nH]c12,Oc1ncnc2nc[n-]c12	[O-]c1ncnc2nc[n-]c12	mol4882	Oc1ncnc2nc[nH]c12
12.1	Datawarrior	-1	-2	[O-]c1ncnc2nc[nH]c12,Oc1ncnc2nc[n-]c12	[O-]c1ncnc2nc[n-]c12	mol4882	Oc1ncnc2nc[nH]c12
12.1000003814697	QSARToolbox	-1	-2	[O-]c1ncnc2nc[nH]c12,Oc1ncnc2nc[n-]c12	[O-]c1ncnc2nc[n-]c12	mol4882	Oc1ncnc2nc[nH]c12
10.289999961853	QSARToolbox	-1	-2	[O-]c1ncnc2nc[nH]c12,Oc1ncnc2nc[n-]c12	[O-]c1ncnc2nc[n-]c12	mol4882	Oc1ncnc2nc[nH]c12