[
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    "molid": "mol36491",
    "smiles": "N#Cc1cccc(CN2C=CC(C#N)C(C(N)=O)=C2)c1",
    "microspecies": [
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        "smiles": "N#Cc1cccc(CN2C=C[C@@H](C#N)C(C(N)=O)=C2)c1",
        "std_free_energy": -7.657546043395996,
        "relative_population": 1.0
      },
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        "id": "1_1",
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        "smiles": "N#Cc1cccc(CN2C=C[C@@H](C#N)C(C(N)=[OH+])=C2)c1",
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        "id": "1_2",
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        "smiles": "N#Cc1cccc(C[NH+]2C=C[C@@H](C#N)C(C(N)=O)=C2)c1",
        "std_free_energy": 6.439237594604492,
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        "id": "1_3",
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        "smiles": "N#C[C@@H]1C=CN(Cc2cccc(C#[NH+])c2)C=C1C(N)=O",
        "std_free_energy": 7.325211524963379,
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        "id": "1_4",
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        "smiles": "N#Cc1cccc(CN2C=C[C@@H](C#[NH+])C(C(N)=O)=C2)c1",
        "std_free_energy": 6.318205833435059,
        "relative_population": 0.3704839146763321
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    ],
    "macro_pka_values": [
      {
        "pka_value": 1.75,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]