[
  {
    "molid": "mol17815",
    "smiles": "COC(=O)c1ccc(-c2ccc(/C=C3\\SC(=O)NC3=O)o2)c(O)c1",
    "microspecies": [
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "COC(=O)c1ccc(-c2ccc(/C=C3\\SC(=O)NC3=O)o2)c([O-])c1",
        "std_free_energy": -2.1709389686584473,
        "relative_population": 1.0
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "COC(=O)c1ccc(-c2ccc(/C=C3\\SC(=O)[N-]C3=O)o2)c([O-])c1",
        "std_free_energy": 6.308263778686523,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.7,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]