[
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    "molid": "mol16393",
    "smiles": "CNC(=O)c1nc(-c2nc(-c3cnn4ccccc34)c(C)nc2N)n(C)n1",
    "microspecies": [
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        "smiles": "CNC(=O)c1nn(C)c(-c2nc(-c3cnn4ccccc34)c(C)nc2N)[nH+]1",
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      {
        "id": "1_6",
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        "smiles": "CNC(=O)c1nc(-c2nc(-c3cnn4ccccc34)c(C)nc2[NH3+])n(C)n1",
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    ],
    "macro_pka_values": [
      {
        "pka_value": 2.3,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]