[
  {
    "molid": "mol20362",
    "smiles": "NS(=O)(=O)c1cc2c(s1)S(=O)(=O)C(CCN1CCOCC1)CN2",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "NS(=O)(=O)c1cc2c(s1)S(=O)(=O)[C@H](CCN1CCOCC1)CN2",
        "std_free_energy": -6.137500762939453,
        "relative_population": 1.0
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "NS(=O)(=O)c1cc2c(s1)S(=O)(=O)[C@H](CC[NH+]1CCOCC1)CN2",
        "std_free_energy": -5.862820625305176,
        "relative_population": 0.9852375018098353
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.23,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]