[
  {
    "molid": "mol16748",
    "smiles": "COc1cccc2c1CCc1c-2[nH]c(=O)c(C#N)c1-c1ccc(C(=O)O)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1cccc2c1CCc1c-2[nH]c(=O)c(C#N)c1-c1ccc(C(=O)O)cc1",
        "std_free_energy": -3.696784019470215,
        "relative_population": 1.0
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "COc1cccc2c1CCc1c-2[nH]c(=O)c(C#N)c1-c1ccc(C(=O)[O-])cc1",
        "std_free_energy": -9.049410820007324,
        "relative_population": 0.9968676159340333
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.4,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]