pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
8.63	IUPAC digitized pKa	0	-1	Oc1ccncn1	[O-]c1ccncn1	mol2244	Oc1ccncn1
8.59	Datawarrior	0	-1	Oc1ccncn1	[O-]c1ccncn1	mol2244	Oc1ccncn1
8.5900002	OCHEM	0	-1	Oc1ccncn1	[O-]c1ccncn1	mol2244	Oc1ccncn1
8.59000015258789	QSARToolbox	0	-1	Oc1ccncn1	[O-]c1ccncn1	mol2244	Oc1ccncn1
8.60000038146973	QSARToolbox	0	-1	Oc1ccncn1	[O-]c1ccncn1	mol2244	Oc1ccncn1
8.63000011444092	QSARToolbox	0	-1	Oc1ccncn1	[O-]c1ccncn1	mol2244	Oc1ccncn1
1.66	IUPAC digitized pKa	1	0	Oc1ccnc[nH+]1,Oc1cc[nH+]cn1	Oc1ccncn1	mol2244	Oc1ccncn1
1.77	Datawarrior	1	0	Oc1ccnc[nH+]1,Oc1cc[nH+]cn1	Oc1ccncn1	mol2244	Oc1ccncn1
1.85000002384186	QSARToolbox	1	0	Oc1ccnc[nH+]1,Oc1cc[nH+]cn1	Oc1ccncn1	mol2244	Oc1ccncn1
1.69000005722046	QSARToolbox	1	0	Oc1ccnc[nH+]1,Oc1cc[nH+]cn1	Oc1ccncn1	mol2244	Oc1ccncn1
1.6599999666214	QSARToolbox	1	0	Oc1ccnc[nH+]1,Oc1cc[nH+]cn1	Oc1ccncn1	mol2244	Oc1ccncn1
1.85	AttenGpKa training set	1	0	Oc1ccnc[nH+]1,Oc1cc[nH+]cn1	Oc1ccncn1	mol2244	Oc1ccncn1