[
  {
    "molid": "mol20575",
    "smiles": "COc1cccc(C(=O)NCCN2CCN(c3ccc(C#N)cc3)CC2)c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1cccc(C(=O)NCCN2CCN(c3ccc(C#N)cc3)CC2)c1",
        "std_free_energy": -7.080348968505859,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1cccc(C(=O)NCC[NH+]2CCN(c3ccc(C#N)cc3)CC2)c1",
        "std_free_energy": -7.857388496398926,
        "relative_population": 0.9930133389704263
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.41,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]