[
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    "molid": "mol15236",
    "smiles": "Cn1cncc1CC(NC(=O)CCN)C(=O)O",
    "microspecies": [
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        "smiles": "Cn1c[nH+]cc1C[C@H](NC(=O)CC[NH3+])C(=O)O",
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        "relative_population": 1.0
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        "id": "3_1",
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        "smiles": "Cn1c[nH+]cc1C[C@H](NC(=[OH+])CC[NH3+])C(=O)O",
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        "id": "3_4",
        "charge": 3,
        "smiles": "Cn1c[nH+]cc1C[C@H](NC(=[OH+])CCN)C(O)=[OH+]",
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        "id": "-1_1",
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    ],
    "macro_pka_values": [
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        "pka_value": 9.53,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
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        "pka_value": 9.5299997,
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        "data_source": "OCHEM"
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        "pka_value": 7.08,
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        "data_source": "Datawarrior"
      },
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        "pka_value": 7.04,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Organic Oxygen Acids and Nitrogen Bases"
      },
      {
        "pka_value": 2.64,
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        "charge_state_post": 2,
        "data_source": "Datawarrior"
      },
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        "data_source": "OCHEM"
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        "charge_state_post": 2,
        "data_source": "QSARToolbox"
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    ]
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]