[
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    "molid": "mol14434",
    "smiles": "N#CC(C#N)=NNc1ccccc1C(=O)O",
    "microspecies": [
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        "smiles": "N#CC(C#N)=[NH+]Nc1ccccc1C(=O)O",
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    ],
    "macro_pka_values": [
      {
        "pka_value": -0.96,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": -0.95999998,
        "charge_state_pre": 1,
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        "data_source": "OCHEM"
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      {
        "pka_value": 6.7,
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        "data_source": "Datawarrior"
      },
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        "pka_value": 6.6999998,
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        "data_source": "OCHEM"
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        "pka_value": 6.69999980926514,
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        "charge_state_post": -2,
        "data_source": "QSARToolbox"
      }
    ]
  }
]