[
  {
    "molid": "mol3644",
    "smiles": "NC(=O)c1cccnc1",
    "microspecies": [
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        "id": "0_1",
        "charge": 0,
        "smiles": "NC(=O)c1cccnc1",
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        "smiles": "NC(=[OH+])c1ccc[nH+]c1",
        "std_free_energy": 17.5703182220459,
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        "smiles": "[NH-]C(=O)c1cccnc1",
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    ],
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      },
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        "data_source": "QSARToolbox"
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        "data_source": "QSARToolbox"
      },
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        "pka_value": 3.35,
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        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
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        "pka_value": 3.328,
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        "data_source": "IUPAC digitized pKa"
      },
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        "pka_value": 3.2,
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        "data_source": "IUPAC digitized pKa"
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      {
        "pka_value": 3.4,
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        "data_source": "AttenGpKa training set"
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        "pka_value": 0.5,
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]