[
  {
    "molid": "mol21177",
    "smiles": "CCCCNCc1ccc(S(=O)(=O)c2csc(S(N)(=O)=O)c2)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCCCNCc1ccc(S(=O)(=O)c2csc(S(N)(=O)=O)c2)cc1",
        "std_free_energy": -3.2584521770477295,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCCC[NH2+]Cc1ccc(S(=O)(=O)c2csc(S(N)(=O)=O)c2)cc1",
        "std_free_energy": -7.6448774337768555,
        "relative_population": 0.9778486149698733
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CCCCNCc1ccc(S(=O)(=O)c2csc(S([NH-])(=O)=O)c2)cc1",
        "std_free_energy": 2.03252911567688,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.35,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 8.12,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]