[
  {
    "molid": "mol21171",
    "smiles": "CC(C)CNCc1ccc(S(=O)(=O)c2csc(S(N)(=O)=O)c2)cc1O",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "CC(C)CNCc1ccc(S(=O)(=O)c2csc(S(N)(=O)=O)c2)cc1O",
        "std_free_energy": -2.5225484371185303,
        "relative_population": 0.09930634189334604
      },
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "CC(C)C[NH2+]Cc1ccc(S(=O)(=O)c2csc(S(N)(=O)=O)c2)cc1[O-]",
        "std_free_energy": -4.7274909019470215,
        "relative_population": 0.9006816808904319
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CC(C)C[NH2+]Cc1ccc(S(=O)(=O)c2csc(S(N)(=O)=O)c2)cc1O",
        "std_free_energy": -7.440714359283447,
        "relative_population": 0.9710497877326463
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CC(C)CNCc1ccc(S(=O)(=O)c2csc(S(N)(=O)=O)c2)cc1[O-]",
        "std_free_energy": 2.281475305557251,
        "relative_population": 0.5332746901298143
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "CC(C)CNCc1ccc(S(=O)(=O)c2csc(S([NH-])(=O)=O)c2)cc1O",
        "std_free_energy": 2.41477108001709,
        "relative_population": 0.4667253098701857
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.32,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 8.83,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 5.89,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]