pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
5.4	AttenGpKa training set	1	0	Cc1[nH+]cc(COP(=O)([O-])O)c(/C=[NH+]/CCC[NH3+])c1[O-],Cc1ncc(COP(=O)([O-])O)c(/C=[NH+]/CCC[NH3+])c1O,Cc1[nH+]cc(COP(=O)([O-])O)c(/C=N/CCC[NH3+])c1O,Cc1[nH+]cc(COP(=O)([O-])[O-])c(/C=[NH+]/CCC[NH3+])c1O	Cc1ncc(COP(=O)([O-])O)c(/C=N/CCC[NH3+])c1O,Cc1ncc(COP(=O)([O-])[O-])c(/C=[NH+]/CCC[NH3+])c1O,Cc1[nH+]cc(COP(=O)([O-])[O-])c(/C=N/CCC[NH3+])c1O	mol29048	Cc1ncc(COP(=O)(O)O)c(/C=N/CCCN)c1O
3.0	AttenGpKa training set	2	1	Cc1[nH+]cc(COP(=O)([O-])O)c(/C=[NH+]/CCC[NH3+])c1O	Cc1[nH+]cc(COP(=O)([O-])O)c(/C=[NH+]/CCC[NH3+])c1[O-],Cc1ncc(COP(=O)([O-])O)c(/C=[NH+]/CCC[NH3+])c1O,Cc1[nH+]cc(COP(=O)([O-])O)c(/C=N/CCC[NH3+])c1O,Cc1[nH+]cc(COP(=O)([O-])[O-])c(/C=[NH+]/CCC[NH3+])c1O	mol29048	Cc1ncc(COP(=O)(O)O)c(/C=N/CCCN)c1O
11.1	AttenGpKa training set	-2	-3	Cc1ncc(COP(=O)([O-])[O-])c(/C=N/CCC[NH3+])c1[O-],Cc1ncc(COP(=O)([O-])[O-])c(/C=[NH+]/CCCN)c1[O-],Cc1ncc(COP(=O)([O-])[O-])c(/C=N/CCCN)c1O	Cc1ncc(COP(=O)([O-])[O-])c(/C=N/CCCN)c1[O-]	mol29048	Cc1ncc(COP(=O)(O)O)c(/C=N/CCCN)c1O