pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
8.75	IUPAC digitized pKa	0	-1	[O-]c1ccc[nH+]c1,Oc1cccnc1	[O-]c1cccnc1	mol2249	Oc1cccnc1
8.74	IUPAC digitized pKa	0	-1	[O-]c1ccc[nH+]c1,Oc1cccnc1	[O-]c1cccnc1	mol2249	Oc1cccnc1
8.6	IUPAC digitized pKa	0	-1	[O-]c1ccc[nH+]c1,Oc1cccnc1	[O-]c1cccnc1	mol2249	Oc1cccnc1
8.6000004	OCHEM	0	-1	[O-]c1ccc[nH+]c1,Oc1cccnc1	[O-]c1cccnc1	mol2249	Oc1cccnc1
8.72	OCHEM	0	-1	[O-]c1ccc[nH+]c1,Oc1cccnc1	[O-]c1cccnc1	mol2249	Oc1cccnc1
8.60000038146973	QSARToolbox	0	-1	[O-]c1ccc[nH+]c1,Oc1cccnc1	[O-]c1cccnc1	mol2249	Oc1cccnc1
8.44999980926514	QSARToolbox	0	-1	[O-]c1ccc[nH+]c1,Oc1cccnc1	[O-]c1cccnc1	mol2249	Oc1cccnc1
8.72000026702881	QSARToolbox	0	-1	[O-]c1ccc[nH+]c1,Oc1cccnc1	[O-]c1cccnc1	mol2249	Oc1cccnc1
8.51000022888184	QSARToolbox	0	-1	[O-]c1ccc[nH+]c1,Oc1cccnc1	[O-]c1cccnc1	mol2249	Oc1cccnc1
8.73999977111816	QSARToolbox	0	-1	[O-]c1ccc[nH+]c1,Oc1cccnc1	[O-]c1cccnc1	mol2249	Oc1cccnc1
8.666666667	AttenGpKa training set	0	-1	[O-]c1ccc[nH+]c1,Oc1cccnc1	[O-]c1cccnc1	mol2249	Oc1cccnc1
4.79	IUPAC digitized pKa	1	0	Oc1ccc[nH+]c1	[O-]c1ccc[nH+]c1,Oc1cccnc1	mol2249	Oc1cccnc1
4.8	IUPAC digitized pKa	1	0	Oc1ccc[nH+]c1	[O-]c1ccc[nH+]c1,Oc1cccnc1	mol2249	Oc1cccnc1
5.1	IUPAC digitized pKa	1	0	Oc1ccc[nH+]c1	[O-]c1ccc[nH+]c1,Oc1cccnc1	mol2249	Oc1cccnc1
5.37	IUPAC digitized pKa	1	0	Oc1ccc[nH+]c1	[O-]c1ccc[nH+]c1,Oc1cccnc1	mol2249	Oc1cccnc1
5.01	Datawarrior	1	0	Oc1ccc[nH+]c1	[O-]c1ccc[nH+]c1,Oc1cccnc1	mol2249	Oc1cccnc1
5.0100002	OCHEM	1	0	Oc1ccc[nH+]c1	[O-]c1ccc[nH+]c1,Oc1cccnc1	mol2249	Oc1cccnc1
4.795	OCHEM	1	0	Oc1ccc[nH+]c1	[O-]c1ccc[nH+]c1,Oc1cccnc1	mol2249	Oc1cccnc1
4.8600001335144	QSARToolbox	1	0	Oc1ccc[nH+]c1	[O-]c1ccc[nH+]c1,Oc1cccnc1	mol2249	Oc1cccnc1
5.09999990463257	QSARToolbox	1	0	Oc1ccc[nH+]c1	[O-]c1ccc[nH+]c1,Oc1cccnc1	mol2249	Oc1cccnc1
5.19000005722046	QSARToolbox	1	0	Oc1ccc[nH+]c1	[O-]c1ccc[nH+]c1,Oc1cccnc1	mol2249	Oc1cccnc1
4.78999996185303	QSARToolbox	1	0	Oc1ccc[nH+]c1	[O-]c1ccc[nH+]c1,Oc1cccnc1	mol2249	Oc1cccnc1
4.80000019073486	QSARToolbox	1	0	Oc1ccc[nH+]c1	[O-]c1ccc[nH+]c1,Oc1cccnc1	mol2249	Oc1cccnc1
5.13000011444092	QSARToolbox	1	0	Oc1ccc[nH+]c1	[O-]c1ccc[nH+]c1,Oc1cccnc1	mol2249	Oc1cccnc1
4.86	AttenGpKa training set	1	0	Oc1ccc[nH+]c1	[O-]c1ccc[nH+]c1,Oc1cccnc1	mol2249	Oc1cccnc1