pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
8.67	IUPAC digitized pKa	0	-1	Oc1cccc2cncnc12	[O-]c1cccc2cncnc12	mol1430	Oc1cccc2cncnc12
8.54	IUPAC digitized pKa	0	-1	Oc1cccc2cncnc12	[O-]c1cccc2cncnc12	mol1430	Oc1cccc2cncnc12
8.65	Datawarrior	0	-1	Oc1cccc2cncnc12	[O-]c1cccc2cncnc12	mol1430	Oc1cccc2cncnc12
8.6499996	OCHEM	0	-1	Oc1cccc2cncnc12	[O-]c1cccc2cncnc12	mol1430	Oc1cccc2cncnc12
8.64999961853027	QSARToolbox	0	-1	Oc1cccc2cncnc12	[O-]c1cccc2cncnc12	mol1430	Oc1cccc2cncnc12
8.67000007629395	QSARToolbox	0	-1	Oc1cccc2cncnc12	[O-]c1cccc2cncnc12	mol1430	Oc1cccc2cncnc12
3.37	IUPAC digitized pKa	1	0	Oc1cccc2c[nH+]cnc12,Oc1cccc2cnc[nH+]c12	Oc1cccc2cncnc12	mol1430	Oc1cccc2cncnc12
3.36	IUPAC digitized pKa	1	0	Oc1cccc2c[nH+]cnc12,Oc1cccc2cnc[nH+]c12	Oc1cccc2cncnc12	mol1430	Oc1cccc2cncnc12
3.41	Datawarrior	1	0	Oc1cccc2c[nH+]cnc12,Oc1cccc2cnc[nH+]c12	Oc1cccc2cncnc12	mol1430	Oc1cccc2cncnc12
3.4100001	OCHEM	1	0	Oc1cccc2c[nH+]cnc12,Oc1cccc2cnc[nH+]c12	Oc1cccc2cncnc12	mol1430	Oc1cccc2cncnc12
3.41000008583069	QSARToolbox	1	0	Oc1cccc2c[nH+]cnc12,Oc1cccc2cnc[nH+]c12	Oc1cccc2cncnc12	mol1430	Oc1cccc2cncnc12
3.36999988555908	QSARToolbox	1	0	Oc1cccc2c[nH+]cnc12,Oc1cccc2cnc[nH+]c12	Oc1cccc2cncnc12	mol1430	Oc1cccc2cncnc12
3.35999989509583	QSARToolbox	1	0	Oc1cccc2c[nH+]cnc12,Oc1cccc2cnc[nH+]c12	Oc1cccc2cncnc12	mol1430	Oc1cccc2cncnc12