pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
8.49	IUPAC digitized pKa	0	-1	NC1=Nc2ncc[nH+]c2[C@@H](c2c([O-])ncnc2O)N1,NC1=Nc2nccnc2[C@@H](c2c(O)ncnc2O)N1,NC1=[NH+]c2nccnc2[C@@H](c2c([O-])ncnc2O)N1	NC1=Nc2nccnc2[C@@H](c2c([O-])ncnc2O)N1	mol8046	NC1=Nc2nccnc2C(c2c(O)ncnc2O)N1
8.54	AttenGpKa training set	0	-1	NC1=Nc2ncc[nH+]c2[C@@H](c2c([O-])ncnc2O)N1,NC1=Nc2nccnc2[C@@H](c2c(O)ncnc2O)N1,NC1=[NH+]c2nccnc2[C@@H](c2c([O-])ncnc2O)N1	NC1=Nc2nccnc2[C@@H](c2c([O-])ncnc2O)N1	mol8046	NC1=Nc2nccnc2C(c2c(O)ncnc2O)N1