pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
7.88	Datawarrior	0	-1	Cn1c(=O)[nH]c2nc[nH]c2c1=O	Cn1c(=O)[n-]c2nc[nH]c2c1=O,Cn1c(=O)[nH]c2nc[n-]c2c1=O	mol9680	Cn1c(=O)[nH]c2nc[nH]c2c1=O
7.8800001	OCHEM	0	-1	Cn1c(=O)[nH]c2nc[nH]c2c1=O	Cn1c(=O)[n-]c2nc[nH]c2c1=O,Cn1c(=O)[nH]c2nc[n-]c2c1=O	mol9680	Cn1c(=O)[nH]c2nc[nH]c2c1=O
7.69999980926514	QSARToolbox	0	-1	Cn1c(=O)[nH]c2nc[nH]c2c1=O	Cn1c(=O)[n-]c2nc[nH]c2c1=O,Cn1c(=O)[nH]c2nc[n-]c2c1=O	mol9680	Cn1c(=O)[nH]c2nc[nH]c2c1=O
7.90000009536743	QSARToolbox	0	-1	Cn1c(=O)[nH]c2nc[nH]c2c1=O	Cn1c(=O)[n-]c2nc[nH]c2c1=O,Cn1c(=O)[nH]c2nc[n-]c2c1=O	mol9680	Cn1c(=O)[nH]c2nc[nH]c2c1=O
7.7	AttenGpKa training set	0	-1	Cn1c(=O)[nH]c2nc[nH]c2c1=O	Cn1c(=O)[n-]c2nc[nH]c2c1=O,Cn1c(=O)[nH]c2nc[n-]c2c1=O	mol9680	Cn1c(=O)[nH]c2nc[nH]c2c1=O
1.19	Datawarrior	1	0	Cn1c(=O)[nH]c2[nH+]c[nH]c2c1=O	Cn1c(=O)[nH]c2nc[nH]c2c1=O	mol9680	Cn1c(=O)[nH]c2nc[nH]c2c1=O
1.1900001	OCHEM	1	0	Cn1c(=O)[nH]c2[nH+]c[nH]c2c1=O	Cn1c(=O)[nH]c2nc[nH]c2c1=O	mol9680	Cn1c(=O)[nH]c2nc[nH]c2c1=O
11.9	Datawarrior	-1	-2	Cn1c(=O)[n-]c2nc[nH]c2c1=O,Cn1c(=O)[nH]c2nc[n-]c2c1=O	Cn1c(=O)[n-]c2nc[n-]c2c1=O	mol9680	Cn1c(=O)[nH]c2nc[nH]c2c1=O
12.0	QSARToolbox	-1	-2	Cn1c(=O)[n-]c2nc[nH]c2c1=O,Cn1c(=O)[nH]c2nc[n-]c2c1=O	Cn1c(=O)[n-]c2nc[n-]c2c1=O	mol9680	Cn1c(=O)[nH]c2nc[nH]c2c1=O
12.1999998092651	QSARToolbox	-1	-2	Cn1c(=O)[n-]c2nc[nH]c2c1=O,Cn1c(=O)[nH]c2nc[n-]c2c1=O	Cn1c(=O)[n-]c2nc[n-]c2c1=O	mol9680	Cn1c(=O)[nH]c2nc[nH]c2c1=O
12.05	AttenGpKa training set	-1	-2	Cn1c(=O)[n-]c2nc[nH]c2c1=O,Cn1c(=O)[nH]c2nc[n-]c2c1=O	Cn1c(=O)[n-]c2nc[n-]c2c1=O	mol9680	Cn1c(=O)[nH]c2nc[nH]c2c1=O