[
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        "smiles": "O=C([O-])Cn1[nH+]c[nH+][nH+]1",
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    ],
    "macro_pka_values": [
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        "pka_value": 2.12,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 2.1199999,
        "charge_state_pre": 0,
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        "data_source": "OCHEM"
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        "pka_value": 2.11999988555908,
        "charge_state_pre": 0,
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        "data_source": "QSARToolbox"
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        "pka_value": -4.53,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]