[
  {
    "molid": "mol36492",
    "smiles": "N#CC1C=CN(Cc2ccccc2)C=C1C(N)=O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "N#C[C@@H]1C=CN(Cc2ccccc2)C=C1C(N)=O",
        "std_free_energy": -7.956018447875977,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "[NH+]#C[C@@H]1C=CN(Cc2ccccc2)C=C1C(N)=O",
        "std_free_energy": 6.01490592956543,
        "relative_population": 0.4884536953283532
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "N#C[C@@H]1C=C[NH+](Cc2ccccc2)C=C1C(N)=O",
        "std_free_energy": 6.196528434753418,
        "relative_population": 0.4073293908695249
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "N#C[C@@H]1C=CN(Cc2ccccc2)C=C1C(N)=[OH+]",
        "std_free_energy": 7.559676170349121,
        "relative_population": 0.10421691380212185
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 0.389999985694885,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]