pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
3.84	AttenGpKa training set	0	-1	Nc1[nH+]cnc2c1ncn2[C@H]1O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]1O,[NH3+]c1ncnc2c1ncn2[C@H]1O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]1O	Nc1ncnc2c1[nH+]cn2[C@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1ncnc2c1ncn2[C@H]1O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]1O	mol29915	Nc1ncnc2c1ncn2C1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O
6.21	AttenGpKa training set	-1	-2	Nc1ncnc2c1[nH+]cn2[C@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O,Nc1ncnc2c1ncn2[C@H]1O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]1O	Nc1ncnc2c1ncn2[C@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O	mol29915	Nc1ncnc2c1ncn2C1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O