[
  {
    "molid": "mol35018",
    "smiles": "CC(C)(C)C/C(=N\\C#N)Nc1cccnc1",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC(C)(C)C/C(=N\\C#N)Nc1ccc[nH+]c1",
        "std_free_energy": -0.27602487802505493,
        "relative_population": 0.4293268079661909
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CC(C)(C)C/C(Nc1cccnc1)=[NH+]\\C#N",
        "std_free_energy": -0.4727969765663147,
        "relative_population": 0.5226910262936807
      },
      {
        "id": "2_2",
        "charge": 2,
        "smiles": "CC(C)(C)C/C(Nc1cccnc1)=[NH+]\\C#[NH+]",
        "std_free_energy": 9.092066764831543,
        "relative_population": 0.9927244566083703
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.23000001907349,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]