[
  {
    "molid": "mol16552",
    "smiles": "CCC(CC)(NS(=O)(=O)c1cccc(N/C(=N/C#N)Nc2ccccc2Br)c1O)N1CCOCC1",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "CCC(CC)(NS(=O)(=O)c1cccc(N/C(=N/C#N)Nc2ccccc2Br)c1O)N1CCOCC1",
        "std_free_energy": -6.358765602111816,
        "relative_population": 0.9453070947501021
      },
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "CCC(CC)(NS(=O)(=O)c1cccc(N/C(=N/C#N)Nc2ccccc2Br)c1[O-])[NH+]1CCOCC1",
        "std_free_energy": -3.5084455013275146,
        "relative_population": 0.054663146397136944
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CCC(CC)(NS(=O)(=O)c1cccc(N/C(=N/C#N)Nc2ccccc2Br)c1O)[NH+]1CCOCC1",
        "std_free_energy": -3.8852200508117676,
        "relative_population": 0.9933665901095802
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.48,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]