[
  {
    "molid": "mol17742",
    "smiles": "CN(Cc1ccc(OC2CN(C(=O)c3nnc(-c4ccccc4)o3)C2)cc1)CC1(C)COC1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CN(Cc1ccc(OC2CN(C(=O)c3nnc(-c4ccccc4)o3)C2)cc1)CC1(C)COC1",
        "std_free_energy": -3.6603212356567383,
        "relative_population": 1.0
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "C[NH+](Cc1ccc(OC2CN(C(=O)c3nnc(-c4ccccc4)o3)C2)cc1)CC1(C)COC1",
        "std_free_energy": -8.140859603881836,
        "relative_population": 0.9824583599058757
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.5,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]