[
  {
    "molid": "mol17530",
    "smiles": "COc1ccccc1N1CCN(CCCNC(=O)c2ccc(-n3ccnc3)cc2)CC1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1ccccc1N1CCN(CCCNC(=O)c2ccc(-n3ccnc3)cc2)CC1",
        "std_free_energy": -5.725470542907715,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1ccccc1N1CCN(CCCNC(=O)c2ccc(-n3cc[nH+]c3)cc2)CC1",
        "std_free_energy": -5.8449296951293945,
        "relative_population": 0.0890033906941253
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "COc1ccccc1N1CC[NH+](CCCNC(=O)c2ccc(-n3ccnc3)cc2)CC1",
        "std_free_energy": -8.140466690063477,
        "relative_population": 0.8837829153660721
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.53,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]