pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
8.47	IUPAC digitized pKa	0	-1	Oc1cccc2cnccc12	[O-]c1cccc2cnccc12	mol2150	Oc1cccc2cnccc12
8.45	Datawarrior	0	-1	Oc1cccc2cnccc12	[O-]c1cccc2cnccc12	mol2150	Oc1cccc2cnccc12
8.4499998	OCHEM	0	-1	Oc1cccc2cnccc12	[O-]c1cccc2cnccc12	mol2150	Oc1cccc2cnccc12
8.47000026702881	QSARToolbox	0	-1	Oc1cccc2cnccc12	[O-]c1cccc2cnccc12	mol2150	Oc1cccc2cnccc12
5.38	IUPAC digitized pKa	1	0	Oc1cccc2c[nH+]ccc12	Oc1cccc2cnccc12	mol2150	Oc1cccc2cnccc12
5.4	Datawarrior	1	0	Oc1cccc2c[nH+]ccc12	Oc1cccc2cnccc12	mol2150	Oc1cccc2cnccc12
5.4000001	OCHEM	1	0	Oc1cccc2c[nH+]ccc12	Oc1cccc2cnccc12	mol2150	Oc1cccc2cnccc12
5.40000009536743	QSARToolbox	1	0	Oc1cccc2c[nH+]ccc12	Oc1cccc2cnccc12	mol2150	Oc1cccc2cnccc12
5.38000011444092	QSARToolbox	1	0	Oc1cccc2c[nH+]ccc12	Oc1cccc2cnccc12	mol2150	Oc1cccc2cnccc12