pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
3.02	AttenGpKa training set	0	-1	Cc1[nH+]cc(COP(=O)([O-])O)c(/C=[NH+]/[C@@H](C)C(=O)[O-])c1O,Cc1ncc(COP(=O)(O)O)c(/C=[NH+]/[C@@H](C)C(=O)[O-])c1O,Cc1[nH+]cc(COP(=O)([O-])O)c(/C=N/[C@@H](C)C(=O)O)c1O,Cc1[nH+]cc(COP(=O)(O)O)c(/C=N/[C@@H](C)C(=O)[O-])c1O,Cc1ncc(COP(=O)([O-])O)c(/C=[NH+]/[C@@H](C)C(=O)O)c1O	Cc1[nH+]cc(COP(=O)([O-])O)c(/C=N/[C@@H](C)C(=O)[O-])c1O,Cc1ncc(COP(=O)([O-])O)c(/C=N/[C@@H](C)C(=O)O)c1O,Cc1ncc(COP(=O)([O-])O)c(/C=[NH+]/[C@@H](C)C(=O)[O-])c1O	mol29052	Cc1ncc(COP(=O)(O)O)c(/C=N/C(C)C(=O)O)c1O
11.78	AttenGpKa training set	-3	-4	Cc1ncc(COP(=O)([O-])[O-])c(/C=N/[C@@H](C)C(=O)[O-])c1O	Cc1ncc(COP(=O)([O-])[O-])c(/C=N/[C@@H](C)C(=O)[O-])c1[O-]	mol29052	Cc1ncc(COP(=O)(O)O)c(/C=N/C(C)C(=O)O)c1O
5.44	AttenGpKa training set	-1	-2	Cc1[nH+]cc(COP(=O)([O-])O)c(/C=N/[C@@H](C)C(=O)[O-])c1O,Cc1ncc(COP(=O)([O-])O)c(/C=N/[C@@H](C)C(=O)O)c1O,Cc1ncc(COP(=O)([O-])O)c(/C=[NH+]/[C@@H](C)C(=O)[O-])c1O	Cc1ncc(COP(=O)([O-])[O-])c(/C=[NH+]/[C@@H](C)C(=O)[O-])c1O,Cc1[nH+]cc(COP(=O)([O-])[O-])c(/C=N/[C@@H](C)C(=O)[O-])c1O,Cc1ncc(COP(=O)([O-])O)c(/C=N/[C@@H](C)C(=O)[O-])c1O	mol29052	Cc1ncc(COP(=O)(O)O)c(/C=N/C(C)C(=O)O)c1O
6.57	AttenGpKa training set	-1	-2	Cc1[nH+]cc(COP(=O)([O-])O)c(/C=N/[C@@H](C)C(=O)[O-])c1O,Cc1ncc(COP(=O)([O-])O)c(/C=N/[C@@H](C)C(=O)O)c1O,Cc1ncc(COP(=O)([O-])O)c(/C=[NH+]/[C@@H](C)C(=O)[O-])c1O	Cc1ncc(COP(=O)([O-])[O-])c(/C=[NH+]/[C@@H](C)C(=O)[O-])c1O,Cc1[nH+]cc(COP(=O)([O-])[O-])c(/C=N/[C@@H](C)C(=O)[O-])c1O,Cc1ncc(COP(=O)([O-])O)c(/C=N/[C@@H](C)C(=O)[O-])c1O	mol29052	Cc1ncc(COP(=O)(O)O)c(/C=N/C(C)C(=O)O)c1O