[
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        "smiles": "Cn1nnnc1SC[C@@H]1CS[C@@H]2C(=NC(=O)[C@H](O)c3ccccc3)C(=O)N2[C@H]1C(=O)O",
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    "macro_pka_values": [
      {
        "pka_value": 3.4,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AvLiLuMoVe"
      }
    ]
  }
]