[
  {
    "molid": "mol21401",
    "smiles": "O=C1CN(Cc2ccc(-c3cccc(CN4CCCCC4)n3)cc2)C(=O)N1CC1CC1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C1CN(Cc2ccc(-c3cccc(CN4CCCCC4)n3)cc2)C(=O)N1CC1CC1",
        "std_free_energy": -3.688835620880127,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "O=C1CN(Cc2ccc(-c3cccc(C[NH+]4CCCCC4)n3)cc2)C(=O)N1CC1CC1",
        "std_free_energy": -8.721235275268555,
        "relative_population": 0.949204908703241
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "O=C1CN(Cc2ccc(-c3cccc(CN4CCCCC4)[nH+]3)cc2)C(=O)N1CC1CC1",
        "std_free_energy": -5.793410301208496,
        "relative_population": 0.050795091296759014
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.9,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]