[
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    "molid": "mol34324",
    "smiles": "O=C(O)CNc1cccc2cccnc12",
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    "macro_pka_values": [
      {
        "pka_value": 2.99000000953674,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]