pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
3.82	AttenGpKa training set	1	0	CCO[P@@](=O)(O)OC[C@H]1O[C@@H](N2C=[NH+][C@H]3C(N)=NC=N[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(N)=NC=N[C@H]32)O[C@@H]1CO[P@@](O)(=[OH+])OCC,CCO[P@@](=O)([O-])OC[C@H]1O[C@@H](N2C=[NH+][C@H]3C(N)=[NH+]C=[NH+][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(N)=NC=N[C@H]32)C[C@@H]1O[P@](O)(=[OH+])OCC,CCO[P@@](=O)(O)OC[C@H]1O[C@@H](N2C=N[C@H]3C(N)=[NH+]C=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(N)=NC=[NH+][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(N)=NC=N[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(N)=NC=[NH+][C@H]32)O[C@@H]1CO[P@](=O)(O)OCC,CCO[P@](=O)([O-])O[C@H]1C[C@H](N2C=[NH+][C@H]3C(N)=NC=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(N)=NC=[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(N)=[NH+]C=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(N)=[NH+]C=N[C@H]32)C[C@@H]1O[P@@](=O)(O)OCC	mol30099	CCOP(=O)(O)OC[C@H]1O[C@@H](N2C=NC3C(N)=NC=NC32)C[C@@H]1OP(=O)(O)OCC