[
  {
    "molid": "mol18419",
    "smiles": "CSc1n(-c2ccc(C)cc2)cc(/C=N/O)[n+]1C",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CSc1n(-c2ccc(C)cc2)cc(/C=N/[O-])[n+]1C",
        "std_free_energy": -2.7376790046691895,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CSc1n(-c2ccc(C)cc2)cc(/C=N/O)[n+]1C",
        "std_free_energy": -4.348546981811523,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.04,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 9.03999996185303,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]