[
  {
    "molid": "mol14435",
    "smiles": "CC(=O)c1ccc(NN=C(C#N)C#N)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC(=O)c1ccc(NN=C(C#N)C#N)cc1",
        "std_free_energy": -4.200099945068359,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CC(=O)c1ccc([N-]N=C(C#N)C#N)cc1",
        "std_free_energy": -5.585522651672363,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.84999990463257,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]