pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
11.08	IUPAC digitized pKa	0	-1	Nc1nc[nH]n1	Nc1nc[n-]n1	mol7657	Nc1nc[nH]n1
11.25	IUPAC digitized pKa	0	-1	Nc1nc[nH]n1	Nc1nc[n-]n1	mol7657	Nc1nc[nH]n1
10.72	Datawarrior	0	-1	Nc1nc[nH]n1	Nc1nc[n-]n1	mol7657	Nc1nc[nH]n1
10.7200002670288	QSARToolbox	0	-1	Nc1nc[nH]n1	Nc1nc[n-]n1	mol7657	Nc1nc[nH]n1
11.02333333	AttenGpKa training set	0	-1	Nc1nc[nH]n1	Nc1nc[n-]n1	mol7657	Nc1nc[nH]n1
4.04	IUPAC digitized pKa	1	0	Nc1nc[nH][nH+]1,[NH3+]c1nc[nH]n1,Nc1n[nH]c[nH+]1	Nc1nc[nH]n1	mol7657	Nc1nc[nH]n1
4.17	IUPAC digitized pKa	1	0	Nc1nc[nH][nH+]1,[NH3+]c1nc[nH]n1,Nc1n[nH]c[nH+]1	Nc1nc[nH]n1	mol7657	Nc1nc[nH]n1
4.5	IUPAC digitized pKa	1	0	Nc1nc[nH][nH+]1,[NH3+]c1nc[nH]n1,Nc1n[nH]c[nH+]1	Nc1nc[nH]n1	mol7657	Nc1nc[nH]n1
4.3	Datawarrior	1	0	Nc1nc[nH][nH+]1,[NH3+]c1nc[nH]n1,Nc1n[nH]c[nH+]1	Nc1nc[nH]n1	mol7657	Nc1nc[nH]n1
4.2	OCHEM	1	0	Nc1nc[nH][nH+]1,[NH3+]c1nc[nH]n1,Nc1n[nH]c[nH+]1	Nc1nc[nH]n1	mol7657	Nc1nc[nH]n1
4.3000002	OCHEM	1	0	Nc1nc[nH][nH+]1,[NH3+]c1nc[nH]n1,Nc1n[nH]c[nH+]1	Nc1nc[nH]n1	mol7657	Nc1nc[nH]n1
4.40999984741211	QSARToolbox	1	0	Nc1nc[nH][nH+]1,[NH3+]c1nc[nH]n1,Nc1n[nH]c[nH+]1	Nc1nc[nH]n1	mol7657	Nc1nc[nH]n1
4.23999977111816	QSARToolbox	1	0	Nc1nc[nH][nH+]1,[NH3+]c1nc[nH]n1,Nc1n[nH]c[nH+]1	Nc1nc[nH]n1	mol7657	Nc1nc[nH]n1
4.12	AttenGpKa training set	1	0	Nc1nc[nH][nH+]1,[NH3+]c1nc[nH]n1,Nc1n[nH]c[nH+]1	Nc1nc[nH]n1	mol7657	Nc1nc[nH]n1