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        "smiles": "COc1cc(Cc2cnc(N)nc2N)cc(OC)c1[NH3+]",
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    "macro_pka_values": [
      {
        "pka_value": 7.23999977111816,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]