[
  {
    "molid": "mol16090",
    "smiles": "O=C1NS(=O)(=O)Nc2[nH]ncc21",
    "microspecies": [
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=C1[N-]S(=O)(=O)Nc2[nH]ncc21",
        "std_free_energy": -10.322725296020508,
        "relative_population": 0.6369136583589863
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "O=C1NS(=O)(=O)[N-]c2[nH]ncc21",
        "std_free_energy": -9.75472640991211,
        "relative_population": 0.3609123806885999
      },
      {
        "id": "-2_3",
        "charge": -2,
        "smiles": "O=C1[N-]S(=O)(=O)[N-]c2[nH]ncc21",
        "std_free_energy": -9.953267097473145,
        "relative_population": 0.9999879826729505
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.5,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]