[
  {
    "molid": "mol5418",
    "smiles": "NCCCC[C@H](N)C(=O)O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "NCCCC[C@H]([NH3+])C(=O)[O-]",
        "std_free_energy": -9.310072898864746,
        "relative_population": 0.14556337949293396
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "N[C@@H](CCCC[NH3+])C(=O)[O-]",
        "std_free_energy": -11.079898834228516,
        "relative_population": 0.8544325163603971
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      {
        "id": "1_3",
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        "smiles": "[NH3+]CCCC[C@H]([NH3+])C(=O)[O-]",
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        "relative_population": 0.9999494177184758
      },
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        "id": "2_1",
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        "smiles": "[NH3+]CCCC[C@H]([NH3+])C(=O)O",
        "std_free_energy": -5.159243583679199,
        "relative_population": 1.0
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      {
        "id": "-1_1",
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        "smiles": "NCCCC[C@H](N)C(=O)[O-]",
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      }
    ],
    "macro_pka_values": [
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        "data_source": "IUPAC digitized pKa"
      },
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        "pka_value": 11.83,
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      },
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        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 10.94,
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        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 10.63,
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        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 10.78,
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        "data_source": "IUPAC digitized pKa"
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        "pka_value": 10.79,
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        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 10.81,
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        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 10.53,
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        "data_source": "IUPAC digitized pKa"
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      {
        "pka_value": 10.54,
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        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 10.25,
        "charge_state_pre": 0,
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        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 10.61,
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        "data_source": "Baltruschat ChEMBL"
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        "data_source": "QSARToolbox"
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      {
        "pka_value": 10.64,
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        "pka_value": 9.95,
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        "data_source": "IUPAC digitized pKa"
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        "data_source": "IUPAC digitized pKa"
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        "pka_value": 9.24,
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      {
        "pka_value": 9.18,
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      {
        "pka_value": 9.16,
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        "data_source": "IUPAC digitized pKa"
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        "pka_value": 8.95,
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        "pka_value": 9.06,
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      {
        "pka_value": 9.03,
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        "data_source": "IUPAC digitized pKa"
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      {
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      {
        "pka_value": 9.02,
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        "data_source": "AttenGpKa training set"
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      {
        "pka_value": 2.12,
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        "data_source": "IUPAC digitized pKa"
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      {
        "pka_value": 2.16,
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        "data_source": "IUPAC digitized pKa"
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      {
        "pka_value": 2.15,
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        "data_source": "IUPAC digitized pKa"
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      {
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        "data_source": "IUPAC digitized pKa"
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      {
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    ]
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]