pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
8.34	IUPAC digitized pKa	0	-1	Cn1c(O)nc2c(O)ncnc21	Cn1c(O)nc2c([O-])ncnc21,Cn1c([O-])nc2c(O)ncnc21	mol4872	Cn1c(O)nc2c(O)ncnc21
1.5	AttenGpKa training set	1	0	Cn1c(O)nc2c(O)nc[nH+]c21,Cn1c(O)nc2c(O)[nH+]cnc21,Cn1c(O)[nH+]c2c(O)ncnc21	Cn1c(O)nc2c(O)ncnc21	mol4872	Cn1c(O)nc2c(O)ncnc21
11.79	IUPAC digitized pKa	-1	-2	Cn1c(O)nc2c([O-])ncnc21,Cn1c([O-])nc2c(O)ncnc21	Cn1c([O-])nc2c([O-])ncnc21	mol4872	Cn1c(O)nc2c(O)ncnc21
8.31	AttenGpKa training set	-1	-2	Cn1c(O)nc2c([O-])ncnc21,Cn1c([O-])nc2c(O)ncnc21	Cn1c([O-])nc2c([O-])ncnc21	mol4872	Cn1c(O)nc2c(O)ncnc21
11.74	AttenGpKa training set	-1	-2	Cn1c(O)nc2c([O-])ncnc21,Cn1c([O-])nc2c(O)ncnc21	Cn1c([O-])nc2c([O-])ncnc21	mol4872	Cn1c(O)nc2c(O)ncnc21