[
  {
    "molid": "mol21183",
    "smiles": "CC(C)CNCc1cccc(S(=O)(=O)c2csc(S(N)(=O)=O)c2)c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC(C)CNCc1cccc(S(=O)(=O)c2csc(S(N)(=O)=O)c2)c1",
        "std_free_energy": -3.2933156490325928,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC(C)C[NH2+]Cc1cccc(S(=O)(=O)c2csc(S(N)(=O)=O)c2)c1",
        "std_free_energy": -7.535940170288086,
        "relative_population": 0.9803459059262833
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CC(C)CNCc1cccc(S(=O)(=O)c2csc(S([NH-])(=O)=O)c2)c1",
        "std_free_energy": 1.7177716493606567,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.1,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 7.83,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]