[
  {
    "molid": "mol17863",
    "smiles": "O=[N+]([O-])c1ccc(Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "O=[N+]([O-])c1ccc(Nc2nc(N3CCOCC3)[nH+]c(N3CCOCC3)n2)cc1",
        "std_free_energy": -0.31726759672164917,
        "relative_population": 0.13976143807318966
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "O=[N+]([O-])c1ccc(Nc2nc(N3CCOCC3)nc(N3CCOCC3)[nH+]2)cc1",
        "std_free_energy": -0.04315798357129097,
        "relative_population": 0.10625345683714994
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      {
        "id": "1_4",
        "charge": 1,
        "smiles": "O=[N+]([O-])c1ccc(Nc2nc(N3CCOCC3)nc([NH+]3CCOCC3)n2)cc1",
        "std_free_energy": -1.9437129497528076,
        "relative_population": 0.7107937535982046
      },
      {
        "id": "2_3",
        "charge": 2,
        "smiles": "O=[N+]([O-])c1ccc([NH2+]c2nc(N3CCOCC3)nc([NH+]3CCOCC3)n2)cc1",
        "std_free_energy": 12.983920097351074,
        "relative_population": 0.15515398072821784
      },
      {
        "id": "2_4",
        "charge": 2,
        "smiles": "O=[N+]([O-])c1ccc(Nc2nc([NH+]3CCOCC3)nc([NH+]3CCOCC3)n2)cc1",
        "std_free_energy": 11.677948951721191,
        "relative_population": 0.5727155628089109
      },
      {
        "id": "2_5",
        "charge": 2,
        "smiles": "O=[N+]([O-])c1ccc(Nc2nc(N3CCOCC3)[nH+]c([NH+]3CCOCC3)n2)cc1",
        "std_free_energy": 13.286823272705078,
        "relative_population": 0.11460768627559013
      },
      {
        "id": "2_9",
        "charge": 2,
        "smiles": "O=[N+]([O-])c1ccc(Nc2nc(N3CCOCC3)nc([NH+]3CCOCC3)[nH+]2)cc1",
        "std_free_energy": 13.833372116088867,
        "relative_population": 0.06635147752062001
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.98,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]