[
  {
    "molid": "mol17538",
    "smiles": "O=C(NCCCCN1CCN(c2cccc(OCCF)c2)CC1)c1ccc(-n2ccnc2)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C(NCCCCN1CCN(c2cccc(OCCF)c2)CC1)c1ccc(-n2ccnc2)cc1",
        "std_free_energy": -5.194646835327148,
        "relative_population": 1.0
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "O=C(NCCCCN1CCN(c2cccc(OCCF)c2)CC1)c1ccc(-n2cc[nH+]c2)cc1",
        "std_free_energy": -6.024852752685547,
        "relative_population": 0.0884619278302091
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "O=C(NCCCC[NH+]1CCN(c2cccc(OCCF)c2)CC1)c1ccc(-n2ccnc2)cc1",
        "std_free_energy": -8.33405590057373,
        "relative_population": 0.890493152618676
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.56,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]