[
  {
    "molid": "mol19084",
    "smiles": "CN1CCN(CCCOc2ccc3c(c2)-c2[nH]nc(-c4ccc(C#N)nc4)c2C3)CC1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CN1CCN(CCCOc2ccc3c(c2)-c2[nH]nc(-c4ccc(C#N)nc4)c2C3)CC1",
        "std_free_energy": -5.759681701660156,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[NH+]1CCN(CCCOc2ccc3c(c2)-c2[nH]nc(-c4ccc(C#N)nc4)c2C3)CC1",
        "std_free_energy": -7.703361511230469,
        "relative_population": 0.48249969607819804
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CN1CC[NH+](CCCOc2ccc3c(c2)-c2[nH]nc(-c4ccc(C#N)nc4)c2C3)CC1",
        "std_free_energy": -7.768733978271484,
        "relative_population": 0.5150957253875379
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.1,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]