[
  {
    "molid": "mol34861",
    "smiles": "COc1ccccc1C1=NCC(=O)Nc2ccc(Cl)cc21",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1ccccc1C1=NCC(=O)Nc2ccc(Cl)cc21",
        "std_free_energy": -6.380095481872559,
        "relative_population": 1.0
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1ccccc1C1=[NH+]CC(=O)Nc2ccc(Cl)cc21",
        "std_free_energy": -0.8072388172149658,
        "relative_population": 0.987067705546293
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "COc1ccccc1C1=NCC(=O)[N-]c2ccc(Cl)cc21",
        "std_free_energy": 6.383189678192139,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 12.0500001907349,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 3.66000008583069,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]