[
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    "molid": "mol18255",
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    "microspecies": [
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        "smiles": "C/C(=[NH+]\\N=C(/S)N/N=C(\\S)Nc1cccc(C(F)(F)F)c1)c1ccccn1",
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        "id": "1_9",
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        "smiles": "C/C(=N\\[NH+]=C(/S)N/N=C(\\S)Nc1cccc(C(F)(F)F)c1)c1ccccn1",
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      {
        "id": "-1_1",
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        "id": "-1_2",
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        "id": "-1_5",
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        "smiles": "C/C(=N\\N=C(/S)N/N=C(\\[S-])Nc1cccc(C(F)(F)F)c1)c1ccccn1",
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    "macro_pka_values": [
      {
        "pka_value": 6.79,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 3.89,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]