[
  {
    "molid": "mol18609",
    "smiles": "CS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3cc(I)ccc23)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3cc(I)ccc23)cc1",
        "std_free_energy": -5.501605033874512,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CS(=O)(=O)Nc1ccc(Nc2c3ccccc3[nH+]c3cc(I)ccc23)cc1",
        "std_free_energy": -7.850183010101318,
        "relative_population": 0.4898966900370895
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CS(=O)(=O)Nc1ccc([NH2+]c2c3ccccc3nc3cc(I)ccc23)cc1",
        "std_free_energy": -7.843342304229736,
        "relative_population": 0.48655688720141904
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.52,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]