[
  {
    "molid": "mol34967",
    "smiles": "CC1N=C(c2ccccc2)c2cc(Cl)ccc2NC1=O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C[C@@H]1N=C(c2ccccc2)c2cc(Cl)ccc2NC1=O",
        "std_free_energy": -6.265905380249023,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[C@@H]1[NH+]=C(c2ccccc2)c2cc(Cl)ccc2NC1=O",
        "std_free_energy": -0.553377628326416,
        "relative_population": 0.9631512284540289
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "C[C@@H]1N=C(c2ccccc2)c2cc(Cl)ccc2[N-]C1=O",
        "std_free_energy": 6.1709489822387695,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 12.289999961853,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 3.5699999332428,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]