[
  {
    "molid": "mol34040",
    "smiles": "CC(N/C(=N\\C#N)Nc1ccncc1)C(C)(C)C",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C[C@@H](N/C(=N\\C#N)Nc1ccncc1)C(C)(C)C",
        "std_free_energy": -5.607996940612793,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[C@@H](N/C(Nc1ccncc1)=[NH+]\\C#N)C(C)(C)C",
        "std_free_energy": -2.7657291889190674,
        "relative_population": 0.22088083370893097
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "C[C@@H](N/C(=N\\C#N)Nc1cc[nH+]cc1)C(C)(C)C",
        "std_free_energy": -3.9621520042419434,
        "relative_population": 0.7307315513050673
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.80999994277954,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]