[
  {
    "molid": "mol16239",
    "smiles": "CNc1ncc2cc(-c3cc(NC(=O)NCCC(C)(C)C)c(F)cc3C)c(C)nc2n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CNc1ncc2cc(-c3cc(NC(=O)NCCC(C)(C)C)c(F)cc3C)c(C)nc2n1",
        "std_free_energy": -7.06917667388916,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CNc1ncc2cc(-c3cc(NC(=O)NCCC(C)(C)C)c(F)cc3C)c(C)nc2[nH+]1",
        "std_free_energy": -0.865566611289978,
        "relative_population": 0.250996446304539
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "C[NH2+]c1ncc2cc(-c3cc(NC(=O)NCCC(C)(C)C)c(F)cc3C)c(C)nc2n1",
        "std_free_energy": -0.8223236799240112,
        "relative_population": 0.2403739533151573
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CNc1nc2nc(C)c(-c3cc(NC(=O)NCCC(C)(C)C)c(F)cc3C)cc2c[nH+]1",
        "std_free_energy": -0.8751487731933594,
        "relative_population": 0.2534130947576506
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "CNc1ncc2cc(-c3cc(NC(=O)NCCC(C)(C)C)c(F)cc3C)c(C)[nH+]c2n1",
        "std_free_energy": -0.8822400569915771,
        "relative_population": 0.25521650562265313
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.52,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]