pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
10.0	IUPAC digitized pKa	0	-1	Cn1cnc2c1c(=O)[nH]c(=O)n2C	Cn1cnc2c1c(=O)[n-]c(=O)n2C	mol5230	Cn1cnc2c1c(=O)[nH]c(=O)n2C
9.9	IUPAC digitized pKa	0	-1	Cn1cnc2c1c(=O)[nH]c(=O)n2C	Cn1cnc2c1c(=O)[n-]c(=O)n2C	mol5230	Cn1cnc2c1c(=O)[nH]c(=O)n2C
9.96	IUPAC digitized pKa	0	-1	Cn1cnc2c1c(=O)[nH]c(=O)n2C	Cn1cnc2c1c(=O)[n-]c(=O)n2C	mol5230	Cn1cnc2c1c(=O)[nH]c(=O)n2C
9.92	Datawarrior	0	-1	Cn1cnc2c1c(=O)[nH]c(=O)n2C	Cn1cnc2c1c(=O)[n-]c(=O)n2C	mol5230	Cn1cnc2c1c(=O)[nH]c(=O)n2C
9.9200001	OCHEM	0	-1	Cn1cnc2c1c(=O)[nH]c(=O)n2C	Cn1cnc2c1c(=O)[n-]c(=O)n2C	mol5230	Cn1cnc2c1c(=O)[nH]c(=O)n2C
9.89000034332275	QSARToolbox	0	-1	Cn1cnc2c1c(=O)[nH]c(=O)n2C	Cn1cnc2c1c(=O)[n-]c(=O)n2C	mol5230	Cn1cnc2c1c(=O)[nH]c(=O)n2C
12.0500001907349	QSARToolbox	0	-1	Cn1cnc2c1c(=O)[nH]c(=O)n2C	Cn1cnc2c1c(=O)[n-]c(=O)n2C	mol5230	Cn1cnc2c1c(=O)[nH]c(=O)n2C
10.05	AttenGpKa training set	0	-1	Cn1cnc2c1c(=O)[nH]c(=O)n2C	Cn1cnc2c1c(=O)[n-]c(=O)n2C	mol5230	Cn1cnc2c1c(=O)[nH]c(=O)n2C
1.08	IUPAC digitized pKa	1	0	Cn1c[nH+]c2c1c(=O)[nH]c(=O)n2C	Cn1cnc2c1c(=O)[nH]c(=O)n2C	mol5230	Cn1cnc2c1c(=O)[nH]c(=O)n2C
-0.16	IUPAC digitized pKa	1	0	Cn1c[nH+]c2c1c(=O)[nH]c(=O)n2C	Cn1cnc2c1c(=O)[nH]c(=O)n2C	mol5230	Cn1cnc2c1c(=O)[nH]c(=O)n2C
0.3	Datawarrior	1	0	Cn1c[nH+]c2c1c(=O)[nH]c(=O)n2C	Cn1cnc2c1c(=O)[nH]c(=O)n2C	mol5230	Cn1cnc2c1c(=O)[nH]c(=O)n2C
0.30000001	OCHEM	1	0	Cn1c[nH+]c2c1c(=O)[nH]c(=O)n2C	Cn1cnc2c1c(=O)[nH]c(=O)n2C	mol5230	Cn1cnc2c1c(=O)[nH]c(=O)n2C
0.66	AttenGpKa training set	1	0	Cn1c[nH+]c2c1c(=O)[nH]c(=O)n2C	Cn1cnc2c1c(=O)[nH]c(=O)n2C	mol5230	Cn1cnc2c1c(=O)[nH]c(=O)n2C