pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
6.4	AttenGpKa training set	0	-1	Cc1[nH+]cc(COP(=O)([O-])O)c(/C=[NH+]/CCCC[C@H]([NH3+])C(=O)[O-])c1[O-],Cc1ncc(COP(=O)([O-])O)c(/C=[NH+]/CCCC[C@H]([NH3+])C(=O)[O-])c1O,Cc1[nH+]cc(COP(=O)([O-])O)c(/C=N/CCCC[C@H]([NH3+])C(=O)[O-])c1O	Cc1[nH+]cc(COP(=O)([O-])[O-])c(/C=N/CCCC[C@H]([NH3+])C(=O)[O-])c1O,Cc1ncc(COP(=O)([O-])[O-])c(/C=[NH+]/CCCC[C@H]([NH3+])C(=O)[O-])c1O,Cc1ncc(COP(=O)([O-])O)c(/C=N/CCCC[C@H]([NH3+])C(=O)[O-])c1O	mol29063	Cc1ncc(COP(=O)(O)O)c(/C=N/CCCCC(N)C(=O)O)c1O
4.0	AttenGpKa training set	1	0	Cc1[nH+]cc(COP(=O)([O-])O)c(/C=[NH+]/CCCC[C@H]([NH3+])C(=O)[O-])c1O,Cc1[nH+]cc(COP(=O)(O)O)c(/C=N/CCCC[C@H]([NH3+])C(=O)[O-])c1O,Cc1ncc(COP(=O)(O)O)c(/C=[NH+]/CCCC[C@H]([NH3+])C(=O)[O-])c1O	Cc1[nH+]cc(COP(=O)([O-])O)c(/C=[NH+]/CCCC[C@H]([NH3+])C(=O)[O-])c1[O-],Cc1ncc(COP(=O)([O-])O)c(/C=[NH+]/CCCC[C@H]([NH3+])C(=O)[O-])c1O,Cc1[nH+]cc(COP(=O)([O-])O)c(/C=N/CCCC[C@H]([NH3+])C(=O)[O-])c1O	mol29063	Cc1ncc(COP(=O)(O)O)c(/C=N/CCCCC(N)C(=O)O)c1O
11.4	AttenGpKa training set	-3	-4	Cc1ncc(COP(=O)([O-])[O-])c(/C=[NH+]/CCCC[C@H](N)C(=O)[O-])c1[O-],Cc1ncc(COP(=O)([O-])[O-])c(/C=N/CCCC[C@H]([NH3+])C(=O)[O-])c1[O-],Cc1ncc(COP(=O)([O-])[O-])c(/C=N/CCCC[C@H](N)C(=O)[O-])c1O	Cc1ncc(COP(=O)([O-])[O-])c(/C=N/CCCC[C@H](N)C(=O)[O-])c1[O-]	mol29063	Cc1ncc(COP(=O)(O)O)c(/C=N/CCCCC(N)C(=O)O)c1O