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)=Nc1nc2c(ncn2CCOCP(=O)([O-])O)c(N)[nH+]1,NC(N)=[NH+]c1nc(N)c2ncn(CCOCP(=O)([O-])O)c2n1,NC(N)=Nc1nc([NH3+])c2ncn(CCOCP(=O)([O-])O)c2n1,NC(N)=Nc1nc(N)c2[nH+]cn(CCOCP(=O)([O-])O)c2n1	NC(N)=Nc1nc2c(ncn2CCOCP(=O)([O-])[O-])c(N)[nH+]1,NC(N)=[NH+]c1nc(N)c2ncn(CCOCP(=O)([O-])[O-])c2n1,NC(N)=Nc1nc(N)c2ncn(CCOCP(=O)([O-])[O-])c2[nH+]1,NC(N)=Nc1nc(N)c2[nH+]cn(CCOCP(=O)([O-])[O-])c2n1,NC(N)=Nc1nc([NH3+])c2ncn(CCOCP(=O)([O-])[O-])c2n1	mol29881	NC(N)=Nc1nc(N)c2ncn(CCOCP(=O)(O)O)c2n1
10.32	AttenGpKa training set	-1	-2	NC(N)=Nc1nc2c(ncn2CCOCP(=O)([O-])[O-])c(N)[nH+]1,NC(N)=[NH+]c1nc(N)c2ncn(CCOCP(=O)([O-])[O-])c2n1,NC(N)=Nc1nc(N)c2ncn(CCOCP(=O)([O-])[O-])c2[nH+]1,NC(N)=Nc1nc(N)c2[nH+]cn(CCOCP(=O)([O-])[O-])c2n1,NC(N)=Nc1nc([NH3+])c2ncn(CCOCP(=O)([O-])[O-])c2n1	NC(N)=Nc1nc(N)c2ncn(CCOCP(=O)([O-])[O-])c2n1	mol29881	NC(N)=Nc1nc(N)c2ncn(CCOCP(=O)(O)O)c2n1