[
  {
    "molid": "mol21163",
    "smiles": "CN(C)Cc1cc(S(=O)(=O)c2coc(S(N)(=O)=O)c2)ccc1O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CN(C)Cc1cc(S(=O)(=O)c2coc(S(N)(=O)=O)c2)ccc1O",
        "std_free_energy": -3.6814064979553223,
        "relative_population": 0.1079157769998042
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "C[NH+](C)Cc1cc(S(=O)(=O)c2coc(S(N)(=O)=O)c2)ccc1[O-]",
        "std_free_energy": -5.789994716644287,
        "relative_population": 0.8888596055113489
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CN(C)Cc1cc(S(=O)(=O)c2coc(S([NH-])(=O)=O)c2)ccc1O",
        "std_free_energy": 0.6156556606292725,
        "relative_population": 0.41597492632288025
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "CN(C)Cc1cc(S(=O)(=O)c2coc(S(N)(=O)=O)c2)ccc1[O-]",
        "std_free_energy": 0.2763367295265198,
        "relative_population": 0.5840250736771198
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.12,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]