[
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        "smiles": "S=c1[n-]c2nc[n-]c2c(=S)[nH]1",
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    "macro_pka_values": [
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        "pka_value": 5.02,
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        "data_source": "Datawarrior"
      },
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        "pka_value": 5.01999998092651,
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        "data_source": "QSARToolbox"
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        "data_source": "Datawarrior"
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]