[
  {
    "molid": "mol21186",
    "smiles": "CN(C)Cc1cc(S(=O)(=O)c2csc(S(N)(=O)=O)c2)ccc1O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CN(C)Cc1cc(S(=O)(=O)c2csc(S(N)(=O)=O)c2)ccc1O",
        "std_free_energy": -3.9623935222625732,
        "relative_population": 0.13944301315192445
      },
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "C[NH+](C)Cc1cc(S(=O)(=O)c2csc(S(N)(=O)=O)c2)ccc1[O-]",
        "std_free_energy": -5.779268264770508,
        "relative_population": 0.8579370705370962
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CN(C)Cc1cc(S(=O)(=O)c2csc(S([NH-])(=O)=O)c2)ccc1O",
        "std_free_energy": 0.7290920615196228,
        "relative_population": 0.38419375843905573
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "CN(C)Cc1cc(S(=O)(=O)c2csc(S(N)(=O)=O)c2)ccc1[O-]",
        "std_free_energy": 0.25730669498443604,
        "relative_population": 0.6158062415609443
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.32,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 8.95,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]