[
  {
    "molid": "mol17765",
    "smiles": "O=C(Nc1ccc(S(=O)(=O)c2ccccc2)cc1)C1=C(O)CC(Cc2ccccc2)NC1=O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C(Nc1ccc(S(=O)(=O)c2ccccc2)cc1)C1=C(O)C[C@H](Cc2ccccc2)NC1=O",
        "std_free_energy": -4.854636192321777,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=C(Nc1ccc(S(=O)(=O)c2ccccc2)cc1)C1=C([O-])C[C@H](Cc2ccccc2)NC1=O",
        "std_free_energy": -5.571763515472412,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.5,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]