pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
8.49	Datawarrior	0	-1	Cn1c(=O)[nH]c(=O)c2[nH]cnc21	Cn1c(=O)[nH]c(=O)c2[n-]cnc21,Cn1c(=O)[n-]c(=O)c2[nH]cnc21	mol9681	Cn1c(=O)[nH]c(=O)c2[nH]cnc21
8.4899998	OCHEM	0	-1	Cn1c(=O)[nH]c(=O)c2[nH]cnc21	Cn1c(=O)[nH]c(=O)c2[n-]cnc21,Cn1c(=O)[n-]c(=O)c2[nH]cnc21	mol9681	Cn1c(=O)[nH]c(=O)c2[nH]cnc21
8.10000038146973	QSARToolbox	0	-1	Cn1c(=O)[nH]c(=O)c2[nH]cnc21	Cn1c(=O)[nH]c(=O)c2[n-]cnc21,Cn1c(=O)[n-]c(=O)c2[nH]cnc21	mol9681	Cn1c(=O)[nH]c(=O)c2[nH]cnc21
8.5	AttenGpKa training set	0	-1	Cn1c(=O)[nH]c(=O)c2[nH]cnc21	Cn1c(=O)[nH]c(=O)c2[n-]cnc21,Cn1c(=O)[n-]c(=O)c2[nH]cnc21	mol9681	Cn1c(=O)[nH]c(=O)c2[nH]cnc21
0.78	Datawarrior	1	0	Cn1c(=O)[nH]c(=O)c2[nH]c[nH+]c21	Cn1c(=O)[nH]c(=O)c2[nH]cnc21	mol9681	Cn1c(=O)[nH]c(=O)c2[nH]cnc21
0.77999997	OCHEM	1	0	Cn1c(=O)[nH]c(=O)c2[nH]c[nH+]c21	Cn1c(=O)[nH]c(=O)c2[nH]cnc21	mol9681	Cn1c(=O)[nH]c(=O)c2[nH]cnc21
11.65	Datawarrior	-1	-2	Cn1c(=O)[nH]c(=O)c2[n-]cnc21,Cn1c(=O)[n-]c(=O)c2[nH]cnc21	Cn1c(=O)[n-]c(=O)c2[n-]cnc21	mol9681	Cn1c(=O)[nH]c(=O)c2[nH]cnc21
11.3000001907349	QSARToolbox	-1	-2	Cn1c(=O)[nH]c(=O)c2[n-]cnc21,Cn1c(=O)[n-]c(=O)c2[nH]cnc21	Cn1c(=O)[n-]c(=O)c2[n-]cnc21	mol9681	Cn1c(=O)[nH]c(=O)c2[nH]cnc21
11.3	AttenGpKa training set	-1	-2	Cn1c(=O)[nH]c(=O)c2[n-]cnc21,Cn1c(=O)[n-]c(=O)c2[nH]cnc21	Cn1c(=O)[n-]c(=O)c2[n-]cnc21	mol9681	Cn1c(=O)[nH]c(=O)c2[nH]cnc21