pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
6.64	AttenGpKa training set	0	-1	NC(N)=Nc1ncc2ncn(CCOCP(=O)([O-])O)c2[nH+]1,NC(N)=Nc1ncc2[nH+]cn(CCOCP(=O)([O-])O)c2n1,NC(N)=[NH+]c1ncc2ncn(CCOCP(=O)([O-])O)c2n1	NC(N)=Nc1ncc2ncn(CCOCP(=O)([O-])[O-])c2[nH+]1,NC(N)=[NH+]c1ncc2ncn(CCOCP(=O)([O-])[O-])c2n1,NC(N)=Nc1ncc2[nH+]cn(CCOCP(=O)([O-])[O-])c2n1	mol29844	NC(N)=Nc1ncc2ncn(CCOCP(=O)(O)O)c2n1
9.8	AttenGpKa training set	-2	-3	NC(N)=Nc1ncc2ncn(CCOCP(=O)([O-])[O-])c2n1	[NH-]C(N)=Nc1ncc2ncn(CCO[CH-]P(=O)([O-])O)c2n1,[NH-]C(N)=Nc1ncc2ncn(CCOCP(=O)([O-])[O-])c2n1,NC(N)=Nc1ncc2ncn(CCO[CH-]P(=O)([O-])[O-])c2n1,[NH-]C([NH-])=Nc1ncc2ncn(CCOCP(=O)([O-])O)c2n1	mol29844	NC(N)=Nc1ncc2ncn(CCOCP(=O)(O)O)c2n1