pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
9.9	IUPAC digitized pKa	0	-1	Cc1c[nH]c(=O)[nH]c1=O	Cc1c[n-]c(=O)[nH]c1=O,Cc1c[nH]c(=O)[n-]c1=O	mol9374	Cc1c[nH]c(=O)[nH]c1=O
8.89	IUPAC digitized pKa	0	-1	Cc1c[nH]c(=O)[nH]c1=O	Cc1c[n-]c(=O)[nH]c1=O,Cc1c[nH]c(=O)[n-]c1=O	mol9374	Cc1c[nH]c(=O)[nH]c1=O
9.1	IUPAC digitized pKa	0	-1	Cc1c[nH]c(=O)[nH]c1=O	Cc1c[n-]c(=O)[nH]c1=O,Cc1c[nH]c(=O)[n-]c1=O	mol9374	Cc1c[nH]c(=O)[nH]c1=O
9.55	IUPAC digitized pKa	0	-1	Cc1c[nH]c(=O)[nH]c1=O	Cc1c[n-]c(=O)[nH]c1=O,Cc1c[nH]c(=O)[n-]c1=O	mol9374	Cc1c[nH]c(=O)[nH]c1=O
9.34	IUPAC digitized pKa	0	-1	Cc1c[nH]c(=O)[nH]c1=O	Cc1c[n-]c(=O)[nH]c1=O,Cc1c[nH]c(=O)[n-]c1=O	mol9374	Cc1c[nH]c(=O)[nH]c1=O
9.85999965667725	QSARToolbox	0	-1	Cc1c[nH]c(=O)[nH]c1=O	Cc1c[n-]c(=O)[nH]c1=O,Cc1c[nH]c(=O)[n-]c1=O	mol9374	Cc1c[nH]c(=O)[nH]c1=O
9.9399995803833	QSARToolbox	0	-1	Cc1c[nH]c(=O)[nH]c1=O	Cc1c[n-]c(=O)[nH]c1=O,Cc1c[nH]c(=O)[n-]c1=O	mol9374	Cc1c[nH]c(=O)[nH]c1=O
9.53999996185303	QSARToolbox	0	-1	Cc1c[nH]c(=O)[nH]c1=O	Cc1c[n-]c(=O)[nH]c1=O,Cc1c[nH]c(=O)[n-]c1=O	mol9374	Cc1c[nH]c(=O)[nH]c1=O
9.96000003814697	QSARToolbox	0	-1	Cc1c[nH]c(=O)[nH]c1=O	Cc1c[n-]c(=O)[nH]c1=O,Cc1c[nH]c(=O)[n-]c1=O	mol9374	Cc1c[nH]c(=O)[nH]c1=O
9.75	QSARToolbox	0	-1	Cc1c[nH]c(=O)[nH]c1=O	Cc1c[n-]c(=O)[nH]c1=O,Cc1c[nH]c(=O)[n-]c1=O	mol9374	Cc1c[nH]c(=O)[nH]c1=O
9.65999984741211	QSARToolbox	0	-1	Cc1c[nH]c(=O)[nH]c1=O	Cc1c[n-]c(=O)[nH]c1=O,Cc1c[nH]c(=O)[n-]c1=O	mol9374	Cc1c[nH]c(=O)[nH]c1=O
9.51000022888184	QSARToolbox	0	-1	Cc1c[nH]c(=O)[nH]c1=O	Cc1c[n-]c(=O)[nH]c1=O,Cc1c[nH]c(=O)[n-]c1=O	mol9374	Cc1c[nH]c(=O)[nH]c1=O
9.825	AttenGpKa training set	0	-1	Cc1c[nH]c(=O)[nH]c1=O	Cc1c[n-]c(=O)[nH]c1=O,Cc1c[nH]c(=O)[n-]c1=O	mol9374	Cc1c[nH]c(=O)[nH]c1=O
-3.08	AttenGpKa training set	1	0	Cc1c[nH]c(=O)[nH]c1=[OH+],Cc1c[nH]c(=[OH+])[nH]c1=O	Cc1c[nH]c(=O)[nH]c1=O	mol9374	Cc1c[nH]c(=O)[nH]c1=O
-6.8	AttenGpKa training set	2	1	Cc1c[nH]c(=[OH+])[nH]c1=[OH+]	Cc1c[nH]c(=O)[nH]c1=[OH+],Cc1c[nH]c(=[OH+])[nH]c1=O	mol9374	Cc1c[nH]c(=O)[nH]c1=O
13.0	AttenGpKa training set	-1	-2	Cc1c[n-]c(=O)[nH]c1=O,Cc1c[nH]c(=O)[n-]c1=O	Cc1c[n-]c(=O)[n-]c1=O	mol9374	Cc1c[nH]c(=O)[nH]c1=O