[
  {
    "molid": "mol17864",
    "smiles": "O=[N+]([O-])c1ccc(Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=[N+]([O-])c1ccc(Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)cc1",
        "std_free_energy": -6.1789140701293945,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "O=[N+]([O-])c1ccc(Nc2nc(N3CCCCC3)nc(N3CCCCC3)[nH+]2)cc1",
        "std_free_energy": -1.6815166473388672,
        "relative_population": 0.16473319788489246
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "O=[N+]([O-])c1ccc([NH2+]c2nc(N3CCCCC3)nc(N3CCCCC3)n2)cc1",
        "std_free_energy": -0.7419878244400024,
        "relative_population": 0.06437969959641283
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "O=[N+]([O-])c1ccc(Nc2nc(N3CCCCC3)[nH+]c(N3CCCCC3)n2)cc1",
        "std_free_energy": -2.3523807525634766,
        "relative_population": 0.32220606293932635
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "O=[N+]([O-])c1ccc(Nc2nc(N3CCCCC3)nc([NH+]3CCCCC3)n2)cc1",
        "std_free_energy": -2.683501720428467,
        "relative_population": 0.44868103957936817
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.95,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]