[
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    "smiles": "Cc1cc(C)c(Nc2nc(N)nc(Nc3ccc(C#N)cc3)n2)c(C)c1",
    "microspecies": [
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        "id": "1_1",
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        "id": "1_3",
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        "smiles": "Cc1cc(C)c(Nc2nc(N)nc(Nc3ccc(C#N)cc3)[nH+]2)c(C)c1",
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        "id": "1_4",
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        "smiles": "Cc1cc(C)c(Nc2nc(N)nc([NH2+]c3ccc(C#N)cc3)n2)c(C)c1",
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        "id": "1_5",
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        "smiles": "Cc1cc(C)c(Nc2nc(Nc3ccc(C#N)cc3)nc(N)[nH+]2)c(C)c1",
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        "relative_population": 0.21217735147719943
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      {
        "id": "1_6",
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        "smiles": "Cc1cc(C)c([NH2+]c2nc(N)nc(Nc3ccc(C#N)cc3)n2)c(C)c1",
        "std_free_energy": 0.27764958143234253,
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    ],
    "macro_pka_values": [
      {
        "pka_value": 3.8,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]