pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
6.77	AttenGpKa training set	0	-1	NC(N)=Nc1nc([NH3+])nc2c1ncn2CCOCP(=O)([O-])O,NC(N)=Nc1nc(N)nc2c1[nH+]cn2CCOCP(=O)([O-])O,NC(N)=Nc1[nH+]c(N)nc2c1ncn2CCOCP(=O)([O-])O,NC(N)=[NH+]c1nc(N)nc2c1ncn2CCOCP(=O)([O-])O,NC(N)=Nc1nc(N)[nH+]c2c1ncn2CCOCP(=O)([O-])O	NC(N)=Nc1nc([NH3+])nc2c1ncn2CCOCP(=O)([O-])[O-],NC(N)=Nc1[nH+]c(N)nc2c1ncn2CCOCP(=O)([O-])[O-],NC(N)=Nc1nc(N)nc2c1[nH+]cn2CCOCP(=O)([O-])[O-],NC(N)=[NH+]c1nc(N)nc2c1ncn2CCOCP(=O)([O-])[O-]	mol29882	NC(N)=Nc1nc(N)nc2c1ncn2CCOCP(=O)(O)O
8.84	AttenGpKa training set	-1	-2	NC(N)=Nc1nc([NH3+])nc2c1ncn2CCOCP(=O)([O-])[O-],NC(N)=Nc1[nH+]c(N)nc2c1ncn2CCOCP(=O)([O-])[O-],NC(N)=Nc1nc(N)nc2c1[nH+]cn2CCOCP(=O)([O-])[O-],NC(N)=[NH+]c1nc(N)nc2c1ncn2CCOCP(=O)([O-])[O-]	NC(N)=Nc1nc(N)nc2c1ncn2CCOCP(=O)([O-])[O-]	mol29882	NC(N)=Nc1nc(N)nc2c1ncn2CCOCP(=O)(O)O