[
  {
    "molid": "mol20233",
    "smiles": "COc1ccc(-c2ccc(/C=C3/SC(=S)N(CC(=O)O)C3=O)o2)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1ccc(-c2ccc(/C=C3/SC(=S)N(CC(=O)O)C3=O)o2)cc1",
        "std_free_energy": -2.6367411613464355,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "COc1ccc(-c2ccc(/C=C3/SC(=S)N(CC(=O)[O-])C3=O)o2)cc1",
        "std_free_energy": -10.676797866821289,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.62,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]