[
  {
    "molid": "mol19039",
    "smiles": "COC1CCN(S(=O)(=O)c2ccc(S(N)(=O)=O)c(Cl)c2)CC1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COC1CCN(S(=O)(=O)c2ccc(S(N)(=O)=O)c(Cl)c2)CC1",
        "std_free_energy": -5.773891448974609,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "COC1CCN(S(=O)(=O)c2ccc(S([NH-])(=O)=O)c(Cl)c2)CC1",
        "std_free_energy": -1.0366500616073608,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.76,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]