pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
3.7	AttenGpKa training set	0	-1	Cc1[nH+]cc(COP(=O)([O-])O)c(/C=N/O)c1O,Cc1ncc(COP(=O)([O-])O)c(/C=[NH+]/O)c1O	Cc1[nH+]cc(COP(=O)([O-])[O-])c(/C=N/O)c1O,Cc1ncc(COP(=O)([O-])O)c(/C=N/O)c1O	mol25136	Cc1ncc(COP(=O)(O)O)c(/C=N/O)c1O
2.5	AttenGpKa training set	0	-1	Cc1[nH+]cc(COP(=O)([O-])O)c(/C=N/O)c1O,Cc1ncc(COP(=O)([O-])O)c(/C=[NH+]/O)c1O	Cc1[nH+]cc(COP(=O)([O-])[O-])c(/C=N/O)c1O,Cc1ncc(COP(=O)([O-])O)c(/C=N/O)c1O	mol25136	Cc1ncc(COP(=O)(O)O)c(/C=N/O)c1O
6.1	AttenGpKa training set	-1	-2	Cc1[nH+]cc(COP(=O)([O-])[O-])c(/C=N/O)c1O,Cc1ncc(COP(=O)([O-])O)c(/C=N/O)c1O	Cc1ncc(COP(=O)([O-])[O-])c(/C=N/O)c1O	mol25136	Cc1ncc(COP(=O)(O)O)c(/C=N/O)c1O
10.0	AttenGpKa training set	-3	-4	Cc1ncc(COP(=O)([O-])[O-])c(/C=N/O)c1[O-],Cc1ncc(COP(=O)([O-])[O-])c(/C=N/[O-])c1O	Cc1ncc(COP(=O)([O-])[O-])c(/C=N/[O-])c1[O-]	mol25136	Cc1ncc(COP(=O)(O)O)c(/C=N/O)c1O
8.6	AttenGpKa training set	-2	-3	Cc1ncc(COP(=O)([O-])[O-])c(/C=N/O)c1O	Cc1ncc(COP(=O)([O-])[O-])c(/C=N/O)c1[O-],Cc1ncc(COP(=O)([O-])[O-])c(/C=N/[O-])c1O	mol25136	Cc1ncc(COP(=O)(O)O)c(/C=N/O)c1O