[
  {
    "molid": "mol35563",
    "smiles": "Cc1ccc(CN2C=CC(C#N)C(C(N)=O)=C2)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1ccc(CN2C=C[C@H](C#N)C(C(N)=O)=C2)cc1",
        "std_free_energy": -7.768279075622559,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1ccc(CN2C=C[C@H](C#[NH+])C(C(N)=O)=C2)cc1",
        "std_free_energy": 5.993549346923828,
        "relative_population": 0.3393215483547313
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1ccc(C[NH+]2C=C[C@H](C#N)C(C(N)=O)=C2)cc1",
        "std_free_energy": 5.6870927810668945,
        "relative_population": 0.46100308912531135
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Cc1ccc(CN2C=C[C@H](C#N)C(C(N)=[OH+])=C2)cc1",
        "std_free_energy": 6.523804664611816,
        "relative_population": 0.19967536251995732
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 0.25,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]