pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
7.9	IUPAC digitized pKa	0	-1	Oc1cnc2cnccc2n1	[O-]c1cnc2cnccc2n1	mol4698	Oc1cnc2cnccc2n1
7.91	IUPAC digitized pKa	0	-1	Oc1cnc2cnccc2n1	[O-]c1cnc2cnccc2n1	mol4698	Oc1cnc2cnccc2n1
7.90000009536743	QSARToolbox	0	-1	Oc1cnc2cnccc2n1	[O-]c1cnc2cnccc2n1	mol4698	Oc1cnc2cnccc2n1
7.90999984741211	QSARToolbox	0	-1	Oc1cnc2cnccc2n1	[O-]c1cnc2cnccc2n1	mol4698	Oc1cnc2cnccc2n1
3.76	IUPAC digitized pKa	1	0	Oc1c[nH+]c2cnccc2n1,Oc1cnc2c[nH+]ccc2n1,Oc1cnc2cnccc2[nH+]1	Oc1cnc2cnccc2n1	mol4698	Oc1cnc2cnccc2n1
3.75	IUPAC digitized pKa	1	0	Oc1c[nH+]c2cnccc2n1,Oc1cnc2c[nH+]ccc2n1,Oc1cnc2cnccc2[nH+]1	Oc1cnc2cnccc2n1	mol4698	Oc1cnc2cnccc2n1
3.75999999046326	QSARToolbox	1	0	Oc1c[nH+]c2cnccc2n1,Oc1cnc2c[nH+]ccc2n1,Oc1cnc2cnccc2[nH+]1	Oc1cnc2cnccc2n1	mol4698	Oc1cnc2cnccc2n1