[
  {
    "molid": "mol16551",
    "smiles": "CCC(CC)(NS(=O)(=O)c1c(Cl)ccc(N/C(=N/C#N)Nc2ccccc2Br)c1O)N1C[C@@H](C)O[C@@H](C)C1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCC(CC)(NS(=O)(=O)c1c(Cl)ccc(N/C(=N/C#N)Nc2ccccc2Br)c1[O-])[NH+]1C[C@@H](C)O[C@@H](C)C1",
        "std_free_energy": -3.823423385620117,
        "relative_population": 0.13770164371673338
      },
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "CCC(CC)(NS(=O)(=O)c1c(Cl)ccc(N/C(=N/C#N)Nc2ccccc2Br)c1O)N1C[C@@H](C)O[C@@H](C)C1",
        "std_free_energy": -5.657911777496338,
        "relative_population": 0.8622780086313492
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCC(CC)(NS(=O)(=O)c1c(Cl)ccc(N/C(=N/C#N)Nc2ccccc2Br)c1O)[NH+]1C[C@@H](C)O[C@@H](C)C1",
        "std_free_energy": -3.528679609298706,
        "relative_population": 0.9944928124533904
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.41,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]