pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
8.6	IUPAC digitized pKa	0	-1	Cn1c(=O)c2nc[nH]c2n(C)c1=O	Cn1c(=O)c2nc[n-]c2n(C)c1=O	mol535	Cn1c(=O)c2nc[nH]c2n(C)c1=O
8.79	IUPAC digitized pKa	0	-1	Cn1c(=O)c2nc[nH]c2n(C)c1=O	Cn1c(=O)c2nc[n-]c2n(C)c1=O	mol535	Cn1c(=O)c2nc[nH]c2n(C)c1=O
8.64	Datawarrior	0	-1	Cn1c(=O)c2nc[nH]c2n(C)c1=O	Cn1c(=O)c2nc[n-]c2n(C)c1=O	mol535	Cn1c(=O)c2nc[nH]c2n(C)c1=O
8.55	OCHEM	0	-1	Cn1c(=O)c2nc[nH]c2n(C)c1=O	Cn1c(=O)c2nc[n-]c2n(C)c1=O	mol535	Cn1c(=O)c2nc[nH]c2n(C)c1=O
8.6400003	OCHEM	0	-1	Cn1c(=O)c2nc[nH]c2n(C)c1=O	Cn1c(=O)c2nc[n-]c2n(C)c1=O	mol535	Cn1c(=O)c2nc[nH]c2n(C)c1=O
8.51	OCHEM	0	-1	Cn1c(=O)c2nc[nH]c2n(C)c1=O	Cn1c(=O)c2nc[n-]c2n(C)c1=O	mol535	Cn1c(=O)c2nc[nH]c2n(C)c1=O
8.81	OCHEM	0	-1	Cn1c(=O)c2nc[nH]c2n(C)c1=O	Cn1c(=O)c2nc[n-]c2n(C)c1=O	mol535	Cn1c(=O)c2nc[nH]c2n(C)c1=O
8.71	OCHEM	0	-1	Cn1c(=O)c2nc[nH]c2n(C)c1=O	Cn1c(=O)c2nc[n-]c2n(C)c1=O	mol535	Cn1c(=O)c2nc[nH]c2n(C)c1=O
8.8	Baltruschat ChEMBL	0	-1	Cn1c(=O)c2nc[nH]c2n(C)c1=O	Cn1c(=O)c2nc[n-]c2n(C)c1=O	mol535	Cn1c(=O)c2nc[nH]c2n(C)c1=O
8.39999961853027	QSARToolbox	0	-1	Cn1c(=O)c2nc[nH]c2n(C)c1=O	Cn1c(=O)c2nc[n-]c2n(C)c1=O	mol535	Cn1c(=O)c2nc[nH]c2n(C)c1=O
7.5	QSARToolbox	0	-1	Cn1c(=O)c2nc[nH]c2n(C)c1=O	Cn1c(=O)c2nc[n-]c2n(C)c1=O	mol535	Cn1c(=O)c2nc[nH]c2n(C)c1=O
7.40000009536743	QSARToolbox	0	-1	Cn1c(=O)c2nc[nH]c2n(C)c1=O	Cn1c(=O)c2nc[n-]c2n(C)c1=O	mol535	Cn1c(=O)c2nc[nH]c2n(C)c1=O
8.30000019073486	QSARToolbox	0	-1	Cn1c(=O)c2nc[nH]c2n(C)c1=O	Cn1c(=O)c2nc[n-]c2n(C)c1=O	mol535	Cn1c(=O)c2nc[nH]c2n(C)c1=O
8.60000038146973	QSARToolbox	0	-1	Cn1c(=O)c2nc[nH]c2n(C)c1=O	Cn1c(=O)c2nc[n-]c2n(C)c1=O	mol535	Cn1c(=O)c2nc[nH]c2n(C)c1=O
8.5	AttenGpKa training set	0	-1	Cn1c(=O)c2nc[nH]c2n(C)c1=O	Cn1c(=O)c2nc[n-]c2n(C)c1=O	mol535	Cn1c(=O)c2nc[nH]c2n(C)c1=O
8.66	AttenGpKa training set	0	-1	Cn1c(=O)c2nc[nH]c2n(C)c1=O	Cn1c(=O)c2nc[n-]c2n(C)c1=O	mol535	Cn1c(=O)c2nc[nH]c2n(C)c1=O
2.5	IUPAC digitized pKa	1	0	Cn1c(=O)c2[nH+]c[nH]c2n(C)c1=O	Cn1c(=O)c2nc[nH]c2n(C)c1=O	mol535	Cn1c(=O)c2nc[nH]c2n(C)c1=O
4.6	OCHEM	1	0	Cn1c(=O)c2[nH+]c[nH]c2n(C)c1=O	Cn1c(=O)c2nc[nH]c2n(C)c1=O	mol535	Cn1c(=O)c2nc[nH]c2n(C)c1=O
3.5	AttenGpKa training set	1	0	Cn1c(=O)c2[nH+]c[nH]c2n(C)c1=O	Cn1c(=O)c2nc[nH]c2n(C)c1=O	mol535	Cn1c(=O)c2nc[nH]c2n(C)c1=O
-0.24	IUPAC digitized pKa	2	1	Cn1c(=O)c2[nH+]c[nH]c2n(C)c1=[OH+],Cn1c(=[OH+])c2nc[nH]c2n(C)c1=[OH+],Cn1c(=[OH+])c2[nH+]c[nH]c2n(C)c1=O	Cn1c(=O)c2[nH+]c[nH]c2n(C)c1=O	mol535	Cn1c(=O)c2nc[nH]c2n(C)c1=O
0.7	Datawarrior	2	1	Cn1c(=O)c2[nH+]c[nH]c2n(C)c1=[OH+],Cn1c(=[OH+])c2nc[nH]c2n(C)c1=[OH+],Cn1c(=[OH+])c2[nH+]c[nH]c2n(C)c1=O	Cn1c(=O)c2[nH+]c[nH]c2n(C)c1=O	mol535	Cn1c(=O)c2nc[nH]c2n(C)c1=O
0.0	Baltruschat ChEMBL	2	1	Cn1c(=O)c2[nH+]c[nH]c2n(C)c1=[OH+],Cn1c(=[OH+])c2nc[nH]c2n(C)c1=[OH+],Cn1c(=[OH+])c2[nH+]c[nH]c2n(C)c1=O	Cn1c(=O)c2[nH+]c[nH]c2n(C)c1=O	mol535	Cn1c(=O)c2nc[nH]c2n(C)c1=O