[
  {
    "molid": "mol18418",
    "smiles": "C=CCn1cc(/C=N\\O)[n+](C)c1SC",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C=CCn1cc(/C=N\\[O-])[n+](C)c1SC",
        "std_free_energy": -3.107828140258789,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C=CCn1cc(/C=N\\O)[n+](C)c1SC",
        "std_free_energy": -4.515763282775879,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.42,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 9.42000007629395,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]