pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
5.83	IUPAC digitized pKa	0	-1	O=c1cnc2c[nH]c(=O)[nH]c-2n1	O=c1cnc2c[n-]c(=O)[nH]c-2n1,O=c1cnc2c[nH]c(=O)[n-]c-2n1	mol9619	O=c1cnc2c[nH]c(=O)[nH]c-2n1
5.82999992370606	QSARToolbox	0	-1	O=c1cnc2c[nH]c(=O)[nH]c-2n1	O=c1cnc2c[n-]c(=O)[nH]c-2n1,O=c1cnc2c[nH]c(=O)[n-]c-2n1	mol9619	O=c1cnc2c[nH]c(=O)[nH]c-2n1
5.85	AttenGpKa training set	0	-1	O=c1cnc2c[nH]c(=O)[nH]c-2n1	O=c1cnc2c[n-]c(=O)[nH]c-2n1,O=c1cnc2c[nH]c(=O)[n-]c-2n1	mol9619	O=c1cnc2c[nH]c(=O)[nH]c-2n1
10.07	IUPAC digitized pKa	-1	-2	O=c1cnc2c[n-]c(=O)[nH]c-2n1,O=c1cnc2c[nH]c(=O)[n-]c-2n1	O=c1cnc2c[n-]c(=O)[n-]c-2n1	mol9619	O=c1cnc2c[nH]c(=O)[nH]c-2n1
10.0699996948242	QSARToolbox	-1	-2	O=c1cnc2c[n-]c(=O)[nH]c-2n1,O=c1cnc2c[nH]c(=O)[n-]c-2n1	O=c1cnc2c[n-]c(=O)[n-]c-2n1	mol9619	O=c1cnc2c[nH]c(=O)[nH]c-2n1
9.94	AttenGpKa training set	-1	-2	O=c1cnc2c[n-]c(=O)[nH]c-2n1,O=c1cnc2c[nH]c(=O)[n-]c-2n1	O=c1cnc2c[n-]c(=O)[n-]c-2n1	mol9619	O=c1cnc2c[nH]c(=O)[nH]c-2n1