[
  {
    "molid": "mol36117",
    "smiles": "O=C(O)CCNC(=O)CNS(=O)(=O)c1ccccc1",
    "microspecies": [
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "O=C([O-])CCNC(=O)CNS(=O)(=O)c1ccccc1",
        "std_free_energy": -10.022148132324219,
        "relative_population": 0.9999603314915483
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "O=C([O-])CC[N-]C(=O)CNS(=O)(=O)c1ccccc1",
        "std_free_energy": -1.4774271249771118,
        "relative_population": 0.7225937137771986
      },
      {
        "id": "-2_2",
        "charge": -2,
        "smiles": "O=C([O-])CCNC(=O)C[N-]S(=O)(=O)c1ccccc1",
        "std_free_energy": -0.5185743570327759,
        "relative_population": 0.2769935861652124
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.72999954223633,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "QSARToolbox"
      }
    ]
  }
]