pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
12.16	IUPAC digitized pKa	0	-1	Nc1ccnc(O)n1	Nc1ccnc([O-])n1	mol4086	Nc1ccnc(O)n1
12.3	IUPAC digitized pKa	0	-1	Nc1ccnc(O)n1	Nc1ccnc([O-])n1	mol4086	Nc1ccnc(O)n1
11.97	IUPAC digitized pKa	0	-1	Nc1ccnc(O)n1	Nc1ccnc([O-])n1	mol4086	Nc1ccnc(O)n1
12.15	IUPAC digitized pKa	0	-1	Nc1ccnc(O)n1	Nc1ccnc([O-])n1	mol4086	Nc1ccnc(O)n1
12.62	IUPAC digitized pKa	0	-1	Nc1ccnc(O)n1	Nc1ccnc([O-])n1	mol4086	Nc1ccnc(O)n1
11.68	IUPAC digitized pKa	0	-1	Nc1ccnc(O)n1	Nc1ccnc([O-])n1	mol4086	Nc1ccnc(O)n1
12.25	Datawarrior	0	-1	Nc1ccnc(O)n1	Nc1ccnc([O-])n1	mol4086	Nc1ccnc(O)n1
11.9499998092651	QSARToolbox	0	-1	Nc1ccnc(O)n1	Nc1ccnc([O-])n1	mol4086	Nc1ccnc(O)n1
12.1000003814697	QSARToolbox	0	-1	Nc1ccnc(O)n1	Nc1ccnc([O-])n1	mol4086	Nc1ccnc(O)n1
12.1499996185303	QSARToolbox	0	-1	Nc1ccnc(O)n1	Nc1ccnc([O-])n1	mol4086	Nc1ccnc(O)n1
12.2	AttenGpKa training set	0	-1	Nc1ccnc(O)n1	Nc1ccnc([O-])n1	mol4086	Nc1ccnc(O)n1
4.6	IUPAC digitized pKa	1	0	[NH3+]c1ccnc(O)n1,Nc1cc[nH+]c(O)n1,Nc1ccnc(O)[nH+]1	Nc1ccnc(O)n1	mol4086	Nc1ccnc(O)n1
4.57	IUPAC digitized pKa	1	0	[NH3+]c1ccnc(O)n1,Nc1cc[nH+]c(O)n1,Nc1ccnc(O)[nH+]1	Nc1ccnc(O)n1	mol4086	Nc1ccnc(O)n1
4.68	IUPAC digitized pKa	1	0	[NH3+]c1ccnc(O)n1,Nc1cc[nH+]c(O)n1,Nc1ccnc(O)[nH+]1	Nc1ccnc(O)n1	mol4086	Nc1ccnc(O)n1
4.67	IUPAC digitized pKa	1	0	[NH3+]c1ccnc(O)n1,Nc1cc[nH+]c(O)n1,Nc1ccnc(O)[nH+]1	Nc1ccnc(O)n1	mol4086	Nc1ccnc(O)n1
4.64	IUPAC digitized pKa	1	0	[NH3+]c1ccnc(O)n1,Nc1cc[nH+]c(O)n1,Nc1ccnc(O)[nH+]1	Nc1ccnc(O)n1	mol4086	Nc1ccnc(O)n1
4.54	IUPAC digitized pKa	1	0	[NH3+]c1ccnc(O)n1,Nc1cc[nH+]c(O)n1,Nc1ccnc(O)[nH+]1	Nc1ccnc(O)n1	mol4086	Nc1ccnc(O)n1
4.45	IUPAC digitized pKa	1	0	[NH3+]c1ccnc(O)n1,Nc1cc[nH+]c(O)n1,Nc1ccnc(O)[nH+]1	Nc1ccnc(O)n1	mol4086	Nc1ccnc(O)n1
4.91	IUPAC digitized pKa	1	0	[NH3+]c1ccnc(O)n1,Nc1cc[nH+]c(O)n1,Nc1ccnc(O)[nH+]1	Nc1ccnc(O)n1	mol4086	Nc1ccnc(O)n1
4.82	IUPAC digitized pKa	1	0	[NH3+]c1ccnc(O)n1,Nc1cc[nH+]c(O)n1,Nc1ccnc(O)[nH+]1	Nc1ccnc(O)n1	mol4086	Nc1ccnc(O)n1
4.72	IUPAC digitized pKa	1	0	[NH3+]c1ccnc(O)n1,Nc1cc[nH+]c(O)n1,Nc1ccnc(O)[nH+]1	Nc1ccnc(O)n1	mol4086	Nc1ccnc(O)n1
4.62	IUPAC digitized pKa	1	0	[NH3+]c1ccnc(O)n1,Nc1cc[nH+]c(O)n1,Nc1ccnc(O)[nH+]1	Nc1ccnc(O)n1	mol4086	Nc1ccnc(O)n1
4.58	IUPAC digitized pKa	1	0	[NH3+]c1ccnc(O)n1,Nc1cc[nH+]c(O)n1,Nc1ccnc(O)[nH+]1	Nc1ccnc(O)n1	mol4086	Nc1ccnc(O)n1
4.79	IUPAC digitized pKa	1	0	[NH3+]c1ccnc(O)n1,Nc1cc[nH+]c(O)n1,Nc1ccnc(O)[nH+]1	Nc1ccnc(O)n1	mol4086	Nc1ccnc(O)n1
4.42	IUPAC digitized pKa	1	0	[NH3+]c1ccnc(O)n1,Nc1cc[nH+]c(O)n1,Nc1ccnc(O)[nH+]1	Nc1ccnc(O)n1	mol4086	Nc1ccnc(O)n1
4.61	Datawarrior	1	0	[NH3+]c1ccnc(O)n1,Nc1cc[nH+]c(O)n1,Nc1ccnc(O)[nH+]1	Nc1ccnc(O)n1	mol4086	Nc1ccnc(O)n1
4.69000005722046	QSARToolbox	1	0	[NH3+]c1ccnc(O)n1,Nc1cc[nH+]c(O)n1,Nc1ccnc(O)[nH+]1	Nc1ccnc(O)n1	mol4086	Nc1ccnc(O)n1
4.59999990463257	QSARToolbox	1	0	[NH3+]c1ccnc(O)n1,Nc1cc[nH+]c(O)n1,Nc1ccnc(O)[nH+]1	Nc1ccnc(O)n1	mol4086	Nc1ccnc(O)n1
4.57000017166138	QSARToolbox	1	0	[NH3+]c1ccnc(O)n1,Nc1cc[nH+]c(O)n1,Nc1ccnc(O)[nH+]1	Nc1ccnc(O)n1	mol4086	Nc1ccnc(O)n1
4.5	QSARToolbox	1	0	[NH3+]c1ccnc(O)n1,Nc1cc[nH+]c(O)n1,Nc1ccnc(O)[nH+]1	Nc1ccnc(O)n1	mol4086	Nc1ccnc(O)n1
-6.4	AttenGpKa training set	2	1	Nc1cc[nH+]c(O)[nH+]1	[NH3+]c1ccnc(O)n1,Nc1cc[nH+]c(O)n1,Nc1ccnc(O)[nH+]1	mol4086	Nc1ccnc(O)n1