pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
9.87	IUPAC digitized pKa	0	-1	Oc1ncnc2ccccc12	[O-]c1ncnc2ccccc12	mol1427	Oc1ncnc2ccccc12
9.81	Datawarrior	0	-1	Oc1ncnc2ccccc12	[O-]c1ncnc2ccccc12	mol1427	Oc1ncnc2ccccc12
9.8100004	OCHEM	0	-1	Oc1ncnc2ccccc12	[O-]c1ncnc2ccccc12	mol1427	Oc1ncnc2ccccc12
9.8100004196167	QSARToolbox	0	-1	Oc1ncnc2ccccc12	[O-]c1ncnc2ccccc12	mol1427	Oc1ncnc2ccccc12
9.86999988555908	QSARToolbox	0	-1	Oc1ncnc2ccccc12	[O-]c1ncnc2ccccc12	mol1427	Oc1ncnc2ccccc12
9.84	AttenGpKa training set	0	-1	Oc1ncnc2ccccc12	[O-]c1ncnc2ccccc12	mol1427	Oc1ncnc2ccccc12
2.06	IUPAC digitized pKa	1	0	Oc1[nH+]cnc2ccccc12,Oc1nc[nH+]c2ccccc12	Oc1ncnc2ccccc12	mol1427	Oc1ncnc2ccccc12
2.12	Datawarrior	1	0	Oc1[nH+]cnc2ccccc12,Oc1nc[nH+]c2ccccc12	Oc1ncnc2ccccc12	mol1427	Oc1ncnc2ccccc12
2.1199999	OCHEM	1	0	Oc1[nH+]cnc2ccccc12,Oc1nc[nH+]c2ccccc12	Oc1ncnc2ccccc12	mol1427	Oc1ncnc2ccccc12
2.11999988555908	QSARToolbox	1	0	Oc1[nH+]cnc2ccccc12,Oc1nc[nH+]c2ccccc12	Oc1ncnc2ccccc12	mol1427	Oc1ncnc2ccccc12
2.59999990463257	QSARToolbox	1	0	Oc1[nH+]cnc2ccccc12,Oc1nc[nH+]c2ccccc12	Oc1ncnc2ccccc12	mol1427	Oc1ncnc2ccccc12
2.11	AttenGpKa training set	1	0	Oc1[nH+]cnc2ccccc12,Oc1nc[nH+]c2ccccc12	Oc1ncnc2ccccc12	mol1427	Oc1ncnc2ccccc12