[
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    "molid": "mol20324",
    "smiles": "Cc1cnc(NCCc2ccccc2)c(=O)n1CC(=O)NCc1cnc(N)cn1",
    "microspecies": [
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        "id": "2_2",
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        "id": "2_6",
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        "id": "2_9",
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      {
        "id": "2_10",
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        "smiles": "Cc1c[nH+]c([NH2+]CCc2ccccc2)c(=O)n1CC(=O)NCc1cnc(N)cn1",
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    "macro_pka_values": [
      {
        "pka_value": 2.7,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]