[
  {
    "molid": "mol18869",
    "smiles": "Cc1ncc(-c2nc(Nc3ccc(C(=O)N4CCCN(C)CC4)cc3)ncc2F)n1C(C)C",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1ncc(-c2nc(Nc3ccc(C(=O)N4CCCN(C)CC4)cc3)ncc2F)n1C(C)C",
        "std_free_energy": -5.110694885253906,
        "relative_population": 1.0
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1ncc(-c2nc(Nc3ccc(C(=O)N4CCC[NH+](C)CC4)cc3)ncc2F)n1C(C)C",
        "std_free_energy": -7.458804607391357,
        "relative_population": 0.5641180376444546
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Cc1[nH+]cc(-c2nc(Nc3ccc(C(=O)N4CCCN(C)CC4)cc3)ncc2F)n1C(C)C",
        "std_free_energy": -6.83827018737793,
        "relative_population": 0.30330202650461374
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "Cc1ncc(-c2nc([NH2+]c3ccc(C(=O)N4CCCN(C)CC4)cc3)ncc2F)n1C(C)C",
        "std_free_energy": -5.371023178100586,
        "relative_population": 0.06992911505527938
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.1,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]