pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
8.35	IUPAC digitized pKa	0	-1	Oc1cncc2cccnc12	[O-]c1cncc2cccnc12	mol1420	Oc1cncc2cccnc12
8.33	Datawarrior	0	-1	Oc1cncc2cccnc12	[O-]c1cncc2cccnc12	mol1420	Oc1cncc2cccnc12
8.3299999	OCHEM	0	-1	Oc1cncc2cccnc12	[O-]c1cncc2cccnc12	mol1420	Oc1cncc2cccnc12
8.32999992370606	QSARToolbox	0	-1	Oc1cncc2cccnc12	[O-]c1cncc2cccnc12	mol1420	Oc1cncc2cccnc12
4.05	IUPAC digitized pKa	1	0	Oc1c[nH+]cc2cccnc12,Oc1cncc2ccc[nH+]c12	Oc1cncc2cccnc12	mol1420	Oc1cncc2cccnc12
4.07999992370606	QSARToolbox	1	0	Oc1c[nH+]cc2cccnc12,Oc1cncc2ccc[nH+]c12	Oc1cncc2cccnc12	mol1420	Oc1cncc2cccnc12
4.08	AttenGpKa training set	1	0	Oc1c[nH+]cc2cccnc12,Oc1cncc2ccc[nH+]c12	Oc1cncc2cccnc12	mol1420	Oc1cncc2cccnc12