pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
8.31	IUPAC digitized pKa	0	-1	NC1=Nc2ncc[nH+]c2[C@H](c2c([O-])nc(S)nc2O)N1,NC1=Nc2ncc[nH+]c2[C@H](c2c(O)nc([S-])nc2O)N1,NC1=Nc2nccnc2[C@H](c2c(O)nc(S)nc2O)N1,NC1=[NH+]c2nccnc2[C@H](c2c([O-])nc(S)nc2O)N1,NC1=[NH+]c2nccnc2[C@H](c2c(O)nc([S-])nc2O)N1	NC1=Nc2nccnc2[C@H](c2c(O)nc([S-])nc2O)N1,NC1=Nc2nccnc2[C@H](c2c([O-])nc(S)nc2O)N1	mol8047	NC1=Nc2nccnc2C(c2c(O)nc(S)nc2O)N1
8.36	AttenGpKa training set	0	-1	NC1=Nc2ncc[nH+]c2[C@H](c2c([O-])nc(S)nc2O)N1,NC1=Nc2ncc[nH+]c2[C@H](c2c(O)nc([S-])nc2O)N1,NC1=Nc2nccnc2[C@H](c2c(O)nc(S)nc2O)N1,NC1=[NH+]c2nccnc2[C@H](c2c([O-])nc(S)nc2O)N1,NC1=[NH+]c2nccnc2[C@H](c2c(O)nc([S-])nc2O)N1	NC1=Nc2nccnc2[C@H](c2c(O)nc([S-])nc2O)N1,NC1=Nc2nccnc2[C@H](c2c([O-])nc(S)nc2O)N1	mol8047	NC1=Nc2nccnc2C(c2c(O)nc(S)nc2O)N1