[
  {
    "molid": "mol17269",
    "smiles": "CN(C)S(=O)(=O)NC(=O)CCc1ccccc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CN(C)S(=O)(=O)NC(=O)CCc1ccccc1",
        "std_free_energy": -5.418375015258789,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CN(C)S(=O)(=O)[N-]C(=O)CCc1ccccc1",
        "std_free_energy": -9.774166107177734,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.79,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 5.86,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]