[
  {
    "molid": "mol18468",
    "smiles": "ON1CCN/C1=N/c1ccc(CCc2ccc(/N=C3\\NCCN3O)cc2)cc1",
    "microspecies": [
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "ON1CCN/C1=N/c1ccc(CCc2ccc(/N=C3\\NCCN3O)cc2)cc1",
        "std_free_energy": -4.825475215911865,
        "relative_population": 0.9110463225714412
      },
      {
        "id": "0_4",
        "charge": 0,
        "smiles": "[O-]N1CCN/C1=[NH+]\\c1ccc(CCc2ccc(/N=C3/NCCN3O)cc2)cc1",
        "std_free_energy": -2.347175121307373,
        "relative_population": 0.0764237605213941
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "[O-]N1CCN/C1=[NH+]/c1ccc(CCc2ccc(/N=C3\\NCCN3[O-])cc2)cc1",
        "std_free_energy": 5.442010879516602,
        "relative_population": 0.600071871046677
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "[O-]N1CCN/C1=N\\c1ccc(CCc2ccc(/N=C3/NCCN3O)cc2)cc1",
        "std_free_energy": 5.847775459289551,
        "relative_population": 0.3999281289533229
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.97,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]