pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
9.59	AttenGpKa training set	-1	-2	CCO[P@](=O)([O-])OC[C@H]1O[C@@H](N2C=N[C@H]3C(=O)NC(N)=N[C@H]32)C[C@@H]1O[P@](=O)(O)OCC,CCO[P@](=O)([O-])OC[C@H]1O[C@@H](N2C=[NH+][C@H]3C(=O)NC(N)=N[C@H]32)C[C@@H]1O[P@](=O)([O-])OCC,CCO[P@](=O)([O-])OC[C@H]1O[C@@H](N2C=N[C@H]3C(=O)NC(N)=[NH+][C@H]32)C[C@@H]1O[P@](=O)([O-])OCC,CCO[P@@](=O)([O-])O[C@H]1C[C@H](N2C=N[C@H]3C(=O)NC(N)=N[C@H]32)O[C@@H]1CO[P@@](=O)(O)OCC	CCO[P@](=O)([O-])OC[C@H]1O[C@@H](N2C=N[C@H]3C(=O)NC(N)=N[C@H]32)C[C@@H]1O[P@](=O)([O-])OCC	mol30119	CCOP(=O)(O)OC[C@H]1O[C@@H](N2C=NC3C(=O)NC(N)=NC32)C[C@@H]1OP(=O)(O)OCC