[
  {
    "molid": "mol17816",
    "smiles": "O=C1NC(=O)/C(=C/c2ccc(-c3ccc(O)cc3O)o2)S1",
    "microspecies": [
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=C1NC(=O)/C(=C/c2ccc(-c3ccc(O)cc3[O-])o2)S1",
        "std_free_energy": -2.0835094451904297,
        "relative_population": 0.3347041067489342
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "O=C1NC(=O)/C(=C/c2ccc(-c3ccc([O-])cc3O)o2)S1",
        "std_free_energy": -2.7704944610595703,
        "relative_population": 0.6652958932510659
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "O=C1NC(=O)/C(=C/c2ccc(-c3ccc([O-])cc3[O-])o2)S1",
        "std_free_energy": 5.649850845336914,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.7,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]