[
  {
    "molid": "mol749",
    "smiles": "C[C@H](N)C(=O)O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C[C@H]([NH3+])C(=O)[O-]",
        "std_free_energy": -12.451393127441406,
        "relative_population": 0.9999892677495464
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[C@H]([NH3+])C(=O)O",
        "std_free_energy": -2.7800698280334473,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "C[C@H](N)C(=O)[O-]",
        "std_free_energy": -5.175989151000977,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.87,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 10.006,
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        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.74,
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        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.615,
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        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.494,
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        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.378,
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        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 10.586,
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        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 10.225,
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        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.866,
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        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.548,
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        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.256,
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        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.75,
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        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 10.51,
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        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 10.0,
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        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.86,
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        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.916,
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        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.614,
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        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.326,
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        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.57,
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        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 10.57,
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        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 10.3,
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        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 10.04,
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        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.78,
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        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.48,
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        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 10.01,
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        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.77,
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        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.41,
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        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.9,
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        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 10.29,
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        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.89,
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        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.51,
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        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.64000034332275,
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        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 9.77999973297119,
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        "data_source": "QSARToolbox"
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      {
        "pka_value": 9.67000007629395,
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        "data_source": "QSARToolbox"
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      {
        "pka_value": 12.0200004577637,
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        "data_source": "QSARToolbox"
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      {
        "pka_value": 9.72000026702881,
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        "data_source": "QSARToolbox"
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      {
        "pka_value": 9.52000045776367,
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        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 9.72,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 2.345,
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        "data_source": "IUPAC digitized pKa"
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      {
        "pka_value": 2.35,
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        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.34,
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        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.332,
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        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.327,
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        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.324,
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        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.322,
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        "data_source": "IUPAC digitized pKa"
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      {
        "pka_value": 2.426,
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        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.383,
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        "data_source": "IUPAC digitized pKa"
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      {
        "pka_value": 2.348,
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        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.33,
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        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.4,
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        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.27,
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        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.29,
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        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.19,
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        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.24,
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        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.43,
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        "data_source": "IUPAC digitized pKa"
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      {
        "pka_value": 2.39,
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        "data_source": "IUPAC digitized pKa"
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      {
        "pka_value": 2.37,
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        "data_source": "IUPAC digitized pKa"
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      {
        "pka_value": 2.36,
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        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.47,
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        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.44,
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        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.35999989509583,
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        "data_source": "QSARToolbox"
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      {
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        "data_source": "QSARToolbox"
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      {
        "pka_value": 2.48000001907349,
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        "data_source": "QSARToolbox"
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      {
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        "data_source": "QSARToolbox"
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      {
        "pka_value": 2.61,
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        "data_source": "AttenGpKa training set"
      }
    ]
  }
]