pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
4.89	AttenGpKa training set	0	-1	Nc1nc([NH3+])nc2c1ncn2CCOCP(=O)([O-])O,Nc1nc2c(ncn2CCOCP(=O)([O-])O)c(N)[nH+]1,Nc1nc(N)c2[nH+]cn(CCOCP(=O)([O-])O)c2n1,Nc1nc(N)c2ncn(CCOCP(=O)([O-])O)c2[nH+]1,Nc1nc([NH3+])c2ncn(CCOCP(=O)([O-])O)c2n1	Nc1nc([NH3+])nc2c1ncn2CCOCP(=O)([O-])[O-],Nc1nc(N)c2ncn(CCOCP(=O)([O-])O)c2n1,Nc1nc2c(ncn2CCOCP(=O)([O-])[O-])c(N)[nH+]1,Nc1nc(N)c2ncn(CCOCP(=O)([O-])[O-])c2[nH+]1,Nc1nc([NH3+])c2ncn(CCOCP(=O)([O-])[O-])c2n1	mol29773	Nc1nc(N)c2ncn(CCOCP(=O)(O)O)c2n1
7.37	AttenGpKa training set	-1	-2	Nc1nc([NH3+])nc2c1ncn2CCOCP(=O)([O-])[O-],Nc1nc(N)c2ncn(CCOCP(=O)([O-])O)c2n1,Nc1nc2c(ncn2CCOCP(=O)([O-])[O-])c(N)[nH+]1,Nc1nc(N)c2ncn(CCOCP(=O)([O-])[O-])c2[nH+]1,Nc1nc([NH3+])c2ncn(CCOCP(=O)([O-])[O-])c2n1	Nc1nc(N)c2ncn(CCOCP(=O)([O-])[O-])c2n1	mol29773	Nc1nc(N)c2ncn(CCOCP(=O)(O)O)c2n1