[
  {
    "molid": "mol34347",
    "smiles": "CN(O)C(=O)c1ccc(C#N)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CN(O)C(=O)c1ccc(C#N)cc1",
        "std_free_energy": -5.9359517097473145,
        "relative_population": 0.9999999650592297
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CN([O-])C(=O)c1ccc(C#N)cc1",
        "std_free_energy": -2.842632293701172,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.5,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]