[
  {
    "molid": "mol18466",
    "smiles": "CCON1CCN/C1=N/c1ccc(CCc2ccc(/N=C3\\NCCN3OCC)cc2)cc1",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCON1CCN/C1=[NH+]/c1ccc(CCc2ccc(/N=C3\\NCCN3OCC)cc2)cc1",
        "std_free_energy": -6.451251029968262,
        "relative_population": 1.0
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "CCON1CCN/C1=[NH+]/c1ccc(CCc2ccc(/[NH+]=C3\\NCCN3OCC)cc2)cc1",
        "std_free_energy": -4.772151947021484,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.01,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]