pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
1.22	IUPAC digitized pKa	1	0	Cn1c(=O)c2c([nH+]cn2C)n(C)c1=O	Cn1c(=O)c2c(ncn2C)n(C)c1=O	mol5163	Cn1c(=O)c2c(ncn2C)n(C)c1=O
-0.1	IUPAC digitized pKa	1	0	Cn1c(=O)c2c([nH+]cn2C)n(C)c1=O	Cn1c(=O)c2c(ncn2C)n(C)c1=O	mol5163	Cn1c(=O)c2c(ncn2C)n(C)c1=O
0.0	Baltruschat ChEMBL	1	0	Cn1c(=O)c2c([nH+]cn2C)n(C)c1=O	Cn1c(=O)c2c(ncn2C)n(C)c1=O	mol5163	Cn1c(=O)c2c(ncn2C)n(C)c1=O
0.6	Baltruschat ChEMBL	1	0	Cn1c(=O)c2c([nH+]cn2C)n(C)c1=O	Cn1c(=O)c2c(ncn2C)n(C)c1=O	mol5163	Cn1c(=O)c2c(ncn2C)n(C)c1=O
3.6	Baltruschat ChEMBL	1	0	Cn1c(=O)c2c([nH+]cn2C)n(C)c1=O	Cn1c(=O)c2c(ncn2C)n(C)c1=O	mol5163	Cn1c(=O)c2c(ncn2C)n(C)c1=O
0.61	AttenGpKa training set	1	0	Cn1c(=O)c2c([nH+]cn2C)n(C)c1=O	Cn1c(=O)c2c(ncn2C)n(C)c1=O	mol5163	Cn1c(=O)c2c(ncn2C)n(C)c1=O