[
  {
    "molid": "mol21334",
    "smiles": "COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccc(I)cc2nc2ccc(N)cc12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccc(I)cc2nc2ccc(N)cc12",
        "std_free_energy": -5.530789852142334,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccc(I)cc2nc2ccc([NH3+])cc12",
        "std_free_energy": -6.846419811248779,
        "relative_population": 0.17520924743817995
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "COc1cc(NS(C)(=O)=O)ccc1[NH2+]c1c2ccc(I)cc2nc2ccc(N)cc12",
        "std_free_energy": -7.912903785705566,
        "relative_population": 0.5090086109261182
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccc(I)cc2[nH+]c2ccc(N)cc12",
        "std_free_energy": -7.363368988037109,
        "relative_population": 0.29380907043330023
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.72,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]