[
  {
    "molid": "mol34951",
    "smiles": "CC1=NN(c2nc(C)c(C)c(C#N)n2)C(=O)C1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC1=NN(c2nc(C)c(C)c(C#N)n2)C(=O)C1",
        "std_free_energy": -6.620222568511963,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Cc1[cH-]c(=O)n(-c2nc(C)c(C)c(C#N)n2)n1",
        "std_free_energy": -1.2537500858306885,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.11999988555908,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]