[
  {
    "molid": "mol17529",
    "smiles": "COc1ccccc1N1CCN(CCCCNC(=O)c2ccc3nonc3c2)CC1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1ccccc1N1CCN(CCCCNC(=O)c2ccc3nonc3c2)CC1",
        "std_free_energy": -5.0467329025268555,
        "relative_population": 1.0
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1ccccc1N1CC[NH+](CCCCNC(=O)c2ccc3nonc3c2)CC1",
        "std_free_energy": -8.878046989440918,
        "relative_population": 0.9550374867297504
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.78,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]