[
  {
    "molid": "mol36455",
    "smiles": "CN1C(=O)/C(=N/NC(N)=S)c2cc(S(=O)(=O)O)ccc21",
    "microspecies": [
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "CN1C(=O)/C(=N/NC(N)=S)c2cc(S(=O)(=O)O)ccc21",
        "std_free_energy": -2.9614720344543457,
        "relative_population": 0.9997540459062632
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CN1C(=[OH+])/C(=N/NC(N)=S)c2cc(S(=O)(=O)O)ccc21",
        "std_free_energy": 13.250325202941895,
        "relative_population": 0.16146973691741096
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "CN1C(=O)/C(=[NH+]/NC(N)=S)c2cc(S(=O)(=O)O)ccc21",
        "std_free_energy": 11.695054054260254,
        "relative_population": 0.7647805166160889
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.42999982833862,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]