pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
4.13	AttenGpKa training set	0	-1	Nc1ncc2[nH+]cn(CCOCP(=O)([O-])O)c2n1,Nc1ncc2ncn(CCOCP(=O)([O-])O)c2[nH+]1,[NH3+]c1ncc2ncn(CCOCP(=O)([O-])O)c2n1,Nc1nc2c(c[nH+]1)ncn2CCOCP(=O)([O-])O	Nc1ncc2ncn(CCOCP(=O)([O-])[O-])c2[nH+]1,[NH3+]c1ncc2ncn(CCOCP(=O)([O-])[O-])c2n1,Nc1ncc2ncn(CCOCP(=O)([O-])O)c2n1,Nc1ncc2[nH+]cn(CCOCP(=O)([O-])[O-])c2n1,Nc1nc2c(c[nH+]1)ncn2CCOCP(=O)([O-])[O-]	mol29726	Nc1ncc2ncn(CCOCP(=O)(O)O)c2n1
7.46	AttenGpKa training set	-1	-2	Nc1ncc2ncn(CCOCP(=O)([O-])[O-])c2[nH+]1,[NH3+]c1ncc2ncn(CCOCP(=O)([O-])[O-])c2n1,Nc1ncc2ncn(CCOCP(=O)([O-])O)c2n1,Nc1ncc2[nH+]cn(CCOCP(=O)([O-])[O-])c2n1,Nc1nc2c(c[nH+]1)ncn2CCOCP(=O)([O-])[O-]	Nc1ncc2ncn(CCOCP(=O)([O-])[O-])c2n1	mol29726	Nc1ncc2ncn(CCOCP(=O)(O)O)c2n1