[
  {
    "molid": "mol17227",
    "smiles": "COc1ccc(O)c(/C=N/NC(=O)Cc2ccccc2)c1",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "COc1ccc(O)c(/C=N/NC(=O)Cc2ccccc2)c1",
        "std_free_energy": -7.048965930938721,
        "relative_population": 0.999980769683425
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1ccc(O)c(/C=[NH+]/NC(=O)Cc2ccccc2)c1",
        "std_free_energy": 3.222989797592163,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.9,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]