[
  {
    "molid": "mol21191",
    "smiles": "CCN(CC)Cc1ccc(S(=O)(=O)c2csc(S(N)(=O)=O)c2)cc1O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC[NH+](CC)Cc1ccc(S(=O)(=O)c2csc(S(N)(=O)=O)c2)cc1[O-]",
        "std_free_energy": -4.909642696380615,
        "relative_population": 0.8661087007163265
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "CCN(CC)Cc1ccc(S(=O)(=O)c2csc(S(N)(=O)=O)c2)cc1O",
        "std_free_energy": -3.008190631866455,
        "relative_population": 0.1293547146343122
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC[NH+](CC)Cc1ccc(S(=O)(=O)c2csc(S(N)(=O)=O)c2)cc1O",
        "std_free_energy": -7.2739152908325195,
        "relative_population": 0.9929425226944372
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CCN(CC)Cc1ccc(S(=O)(=O)c2csc(S([NH-])(=O)=O)c2)cc1O",
        "std_free_energy": 2.0469417572021484,
        "relative_population": 0.4642008230935925
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "CCN(CC)Cc1ccc(S(=O)(=O)c2csc(S(N)(=O)=O)c2)cc1[O-]",
        "std_free_energy": 1.9034996032714844,
        "relative_population": 0.5357991769064074
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.98,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 6.02,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]