[
  {
    "molid": "mol21546",
    "smiles": "CN1C(=O)[C@]2(N=C1N)c1cc(-c3cccnc3F)ccc1O[C@H]1CCOC[C@@H]12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CN1C(=O)[C@]2(N=C1N)c1cc(-c3cccnc3F)ccc1O[C@H]1CCOC[C@@H]12",
        "std_free_energy": -5.2954301834106445,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CN1C(=O)[C@]2([NH+]=C1N)c1cc(-c3cccnc3F)ccc1O[C@H]1CCOC[C@@H]12",
        "std_free_energy": -3.0620715618133545,
        "relative_population": 0.7993775755537208
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CN1C(=O)[C@]2(N=C1N)c1cc(-c3ccc[nH+]c3F)ccc1O[C@H]1CCOC[C@@H]12",
        "std_free_energy": -1.679662823677063,
        "relative_population": 0.20062242444627915
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.8,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]