[
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    "smiles": "Cc1cnc(NCC(F)(F)c2ccc(F)cc2)c(=O)n1CC(=O)NCc1cnc(N)cn1",
    "microspecies": [
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        "id": "2_1",
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        "id": "2_5",
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        "smiles": "Cc1cnc([NH2+]CC(F)(F)c2ccc(F)cc2)c(=O)n1CC(=O)NCc1cnc([NH3+])cn1",
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        "id": "2_6",
        "charge": 2,
        "smiles": "Cc1cnc([NH2+]CC(F)(F)c2ccc(F)cc2)c(=O)n1CC(=O)NCc1c[nH+]c(N)cn1",
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      {
        "id": "2_7",
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      {
        "id": "2_8",
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        "smiles": "Cc1cnc([NH2+]CC(F)(F)c2ccc(F)cc2)c(=O)n1CC(=O)NCc1cnc(N)c[nH+]1",
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    ],
    "macro_pka_values": [
      {
        "pka_value": 2.7,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]