pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
10.39	IUPAC digitized pKa	0	-1	O/N=C/c1cccnc1	[O-]/N=C/c1cccnc1	mol3813	O/N=C/c1cccnc1
10.32	IUPAC digitized pKa	0	-1	O/N=C/c1cccnc1	[O-]/N=C/c1cccnc1	mol3813	O/N=C/c1cccnc1
10.2	IUPAC digitized pKa	0	-1	O/N=C/c1cccnc1	[O-]/N=C/c1cccnc1	mol3813	O/N=C/c1cccnc1
10.26	Datawarrior	0	-1	O/N=C/c1cccnc1	[O-]/N=C/c1cccnc1	mol3813	O/N=C/c1cccnc1
10.3199996948242	QSARToolbox	0	-1	O/N=C/c1cccnc1	[O-]/N=C/c1cccnc1	mol3813	O/N=C/c1cccnc1
10.1999998092651	QSARToolbox	0	-1	O/N=C/c1cccnc1	[O-]/N=C/c1cccnc1	mol3813	O/N=C/c1cccnc1
10.53	AttenGpKa training set	0	-1	O/N=C/c1cccnc1	[O-]/N=C/c1cccnc1	mol3813	O/N=C/c1cccnc1
4.07	IUPAC digitized pKa	1	0	O/N=C/c1ccc[nH+]c1,O/[NH+]=C/c1cccnc1	O/N=C/c1cccnc1	mol3813	O/N=C/c1cccnc1
3.94	IUPAC digitized pKa	1	0	O/N=C/c1ccc[nH+]c1,O/[NH+]=C/c1cccnc1	O/N=C/c1cccnc1	mol3813	O/N=C/c1cccnc1
3.94000005722046	QSARToolbox	1	0	O/N=C/c1ccc[nH+]c1,O/[NH+]=C/c1cccnc1	O/N=C/c1cccnc1	mol3813	O/N=C/c1cccnc1