[
  {
    "molid": "mol2774",
    "smiles": "CC(=C(C#N)C#N)c1ccc2cc(N(C)CCF)ccc2c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC(=C(C#N)C#N)c1ccc2cc(N(C)CCF)ccc2c1",
        "std_free_energy": -6.079246520996094,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC(=C(C#N)C#N)c1ccc2cc([NH+](C)CCF)ccc2c1",
        "std_free_energy": 2.0614113807678223,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.4,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Novartis"
      }
    ]
  }
]