pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
8.08	IUPAC digitized pKa	0	-1	Oc1cnc2ccccc2c1	[O-]c1cnc2ccccc2c1	mol2153	Oc1cnc2ccccc2c1
8.09	IUPAC digitized pKa	0	-1	Oc1cnc2ccccc2c1	[O-]c1cnc2ccccc2c1	mol2153	Oc1cnc2ccccc2c1
8.06	Datawarrior	0	-1	Oc1cnc2ccccc2c1	[O-]c1cnc2ccccc2c1	mol2153	Oc1cnc2ccccc2c1
8.0600004	OCHEM	0	-1	Oc1cnc2ccccc2c1	[O-]c1cnc2ccccc2c1	mol2153	Oc1cnc2ccccc2c1
8.0600004196167	QSARToolbox	0	-1	Oc1cnc2ccccc2c1	[O-]c1cnc2ccccc2c1	mol2153	Oc1cnc2ccccc2c1
8.80000019073486	QSARToolbox	0	-1	Oc1cnc2ccccc2c1	[O-]c1cnc2ccccc2c1	mol2153	Oc1cnc2ccccc2c1
8.89999961853027	QSARToolbox	0	-1	Oc1cnc2ccccc2c1	[O-]c1cnc2ccccc2c1	mol2153	Oc1cnc2ccccc2c1
4.28	IUPAC digitized pKa	1	0	Oc1c[nH+]c2ccccc2c1	Oc1cnc2ccccc2c1	mol2153	Oc1cnc2ccccc2c1
4.18	IUPAC digitized pKa	1	0	Oc1c[nH+]c2ccccc2c1	Oc1cnc2ccccc2c1	mol2153	Oc1cnc2ccccc2c1
4.3	Datawarrior	1	0	Oc1c[nH+]c2ccccc2c1	Oc1cnc2ccccc2c1	mol2153	Oc1cnc2ccccc2c1
4.3000002	OCHEM	1	0	Oc1c[nH+]c2ccccc2c1	Oc1cnc2ccccc2c1	mol2153	Oc1cnc2ccccc2c1
4.30000019073486	QSARToolbox	1	0	Oc1c[nH+]c2ccccc2c1	Oc1cnc2ccccc2c1	mol2153	Oc1cnc2ccccc2c1
4.28000020980835	QSARToolbox	1	0	Oc1c[nH+]c2ccccc2c1	Oc1cnc2ccccc2c1	mol2153	Oc1cnc2ccccc2c1
4.17999982833862	QSARToolbox	1	0	Oc1c[nH+]c2ccccc2c1	Oc1cnc2ccccc2c1	mol2153	Oc1cnc2ccccc2c1