[
  {
    "molid": "mol36451",
    "smiles": "CN1C(=O)CSc2ncnc(N3CCCCC3)c21",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CN1C(=O)CSc2ncnc(N3CCCCC3)c21",
        "std_free_energy": -6.671043872833252,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CN1C(=O)CSc2[nH+]cnc(N3CCCCC3)c21",
        "std_free_energy": 3.2532076835632324,
        "relative_population": 0.28763887238851227
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CN1C(=O)CSc2ncnc([NH+]3CCCCC3)c21",
        "std_free_energy": 3.0005223751068115,
        "relative_population": 0.3703287358563238
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "CN1C(=O)CSc2nc[nH+]c(N3CCCCC3)c21",
        "std_free_energy": 3.171811580657959,
        "relative_population": 0.31203079376813353
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.50999999046326,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]