[
  {
    "molid": "mol19087",
    "smiles": "NC(Cc1cc(I)c(Oc2ccc(O)c([N+](=O)[O-])c2)c(I)c1)C(=O)O",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "[NH3+][C@@H](Cc1cc(I)c(Oc2ccc(O)c([N+](=O)[O-])c2)c(I)c1)C(=O)[O-]",
        "std_free_energy": -9.10424518585205,
        "relative_population": 0.9968661967053085
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "N[C@@H](Cc1cc(I)c(Oc2ccc(O)c([N+](=O)[O-])c2)c(I)c1)C(=O)[O-]",
        "std_free_energy": -6.287721633911133,
        "relative_population": 0.17716514229744176
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "[NH3+][C@@H](Cc1cc(I)c(Oc2ccc([O-])c([N+](=O)[O-])c2)c(I)c1)C(=O)[O-]",
        "std_free_energy": -7.821490287780762,
        "relative_population": 0.821269208435969
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.23,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]