[
  {
    "molid": "mol36705",
    "smiles": "O=C(O)c1ccc(NCCS(=O)(=O)O)cc1",
    "microspecies": [
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=C(O)c1ccc(NCCS(=O)(=O)[O-])cc1",
        "std_free_energy": -9.344438552856445,
        "relative_population": 0.6926070568182477
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "O=C([O-])c1ccc(NCCS(=O)(=O)O)cc1",
        "std_free_energy": -8.526718139648438,
        "relative_population": 0.30574224414456314
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "O=C([O-])c1ccc(NCCS(=O)(=O)[O-])cc1",
        "std_free_energy": -11.686470031738281,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.15999984741211,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "QSARToolbox"
      }
    ]
  }
]