[
  {
    "molid": "mol36675",
    "smiles": "COS(=O)(=O)NC(=O)Oc1ccc(C#N)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COS(=O)(=O)NC(=O)Oc1ccc(C#N)cc1",
        "std_free_energy": -2.665902614593506,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "COS(=O)(=O)[N-]C(=O)Oc1ccc(C#N)cc1",
        "std_free_energy": -11.032407760620117,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 1.76999998092651,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]