[
  {
    "molid": "mol20347",
    "smiles": "Cc1[nH]c2ccccc2c1CCN(CCC(F)F)Cc1ccc(/C=C/C(=O)NO)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1[nH]c2ccccc2c1CCN(CCC(F)F)Cc1ccc(/C=C/C(=O)NO)cc1",
        "std_free_energy": -5.773148059844971,
        "relative_population": 0.9494223496108009
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "Cc1[nH]c2ccccc2c1CC[NH+](CCC(F)F)Cc1ccc(/C=C/C(=O)N[O-])cc1",
        "std_free_energy": -2.840804100036621,
        "relative_population": 0.050577650389199064
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1[nH]c2ccccc2c1CC[NH+](CCC(F)F)Cc1ccc(/C=C/C(=O)NO)cc1",
        "std_free_energy": -7.78195333480835,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.8,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]