[
  {
    "molid": "mol21164",
    "smiles": "CCN(CC)Cc1cc(S(=O)(=O)c2csc(S(N)(=O)=O)c2)ccc1O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC[NH+](CC)Cc1cc(S(=O)(=O)c2csc(S(N)(=O)=O)c2)ccc1[O-]",
        "std_free_energy": -6.250085830688477,
        "relative_population": 0.9793523490577337
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CC[NH+](CC)Cc1cc(S(=O)(=O)c2csc(S(N)(=O)=O)c2)ccc1O",
        "std_free_energy": -6.251761436462402,
        "relative_population": 0.993621402720267
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CCN(CC)Cc1cc(S(=O)(=O)c2csc(S([NH-])(=O)=O)c2)ccc1O",
        "std_free_energy": 2.004051685333252,
        "relative_population": 0.2925742769246243
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "CCN(CC)Cc1cc(S(=O)(=O)c2csc(S(N)(=O)=O)c2)ccc1[O-]",
        "std_free_energy": 1.1211376190185547,
        "relative_population": 0.7074257230753758
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.47,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 8.75,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 5.63,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]