[
  {
    "molid": "mol18388",
    "smiles": "Cc1cccc(Nc2nc(N[C@@H]3CCCC[C@@H]3N)ncc2C(N)=O)c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1cccc(Nc2nc(N[C@@H]3CCCC[C@@H]3N)ncc2C(N)=O)c1",
        "std_free_energy": -3.8904428482055664,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1cccc(Nc2nc([NH2+][C@@H]3CCCC[C@@H]3N)ncc2C(N)=O)c1",
        "std_free_energy": -8.018439292907715,
        "relative_population": 0.15622936588153558
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1cccc(Nc2nc(N[C@@H]3CCCC[C@@H]3[NH3+])ncc2C(N)=O)c1",
        "std_free_energy": -9.445696830749512,
        "relative_population": 0.6510476010185865
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "Cc1cccc([NH2+]c2nc(N[C@@H]3CCCC[C@@H]3N)ncc2C(N)=O)c1",
        "std_free_energy": -7.794870376586914,
        "relative_population": 0.12493034040639552
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.4,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]