[
  {
    "molid": "mol16236",
    "smiles": "O=C1NC(=O)C(c2ccccc2)O1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C1NC(=O)[C@H](c2ccccc2)O1",
        "std_free_energy": -3.69341778755188,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=C1[N-]C(=O)[C@H](c2ccccc2)O1",
        "std_free_energy": -5.856334209442139,
        "relative_population": 0.18139628474358463
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "O=c1[nH]c(=O)[c-](-c2ccccc2)o1",
        "std_free_energy": -7.363250255584717,
        "relative_population": 0.8186037152564154
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.5,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 5.46000003814697,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]