[
  {
    "molid": "mol34174",
    "smiles": "COC(=O)c1ccc(NS(N)(=O)=O)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COC(=O)c1ccc(NS(N)(=O)=O)cc1",
        "std_free_energy": -5.4828596115112305,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "COC(=O)c1ccc([N-]S(N)(=O)=O)cc1",
        "std_free_energy": -3.091158390045166,
        "relative_population": 0.8635297641023488
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "COC(=O)c1ccc(NS([NH-])(=O)=O)cc1",
        "std_free_energy": -1.2462365627288818,
        "relative_population": 0.1364702358976512
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.38000011444092,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]