[
  {
    "molid": "mol20943",
    "smiles": "C[S+](C)CC(=O)/C=N/O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C[S+](C)CC(=O)/C=N/[O-]",
        "std_free_energy": -2.7803142070770264,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[S+](C)CC(=O)/C=N/O",
        "std_free_energy": -4.348598003387451,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.54,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 6.78000020980835,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 6.53999996185303,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 10.5500001907349,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]