[
  {
    "molid": "mol19088",
    "smiles": "NC(Cc1cc(I)c(Oc2ccc(O)c(CO)c2)c(I)c1)C(=O)O",
    "microspecies": [
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "[NH3+][C@@H](Cc1cc(I)c(Oc2ccc([O-])c(CO)c2)c(I)c1)C(=O)[O-]",
        "std_free_energy": -5.164554119110107,
        "relative_population": 0.2325041355865557
      },
      {
        "id": "-1_3",
        "charge": -1,
        "smiles": "N[C@@H](Cc1cc(I)c(Oc2ccc(O)c(CO)c2)c(I)c1)C(=O)[O-]",
        "std_free_energy": -6.358460426330566,
        "relative_population": 0.7672512475946945
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "N[C@@H](Cc1cc(I)c(Oc2ccc([O-])c(CO)c2)c(I)c1)C(=O)[O-]",
        "std_free_energy": 1.977859616279602,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.92,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]