[
  {
    "molid": "mol5427",
    "smiles": "N[C@@H](Cc1ccccc1)C(=O)O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "[NH3+][C@@H](Cc1ccccc1)C(=O)[O-]",
        "std_free_energy": -12.04153060913086,
        "relative_population": 0.9999693505460587
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "[NH3+][C@@H](Cc1ccccc1)C(=O)O",
        "std_free_energy": -2.187047004699707,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "N[C@@H](Cc1ccccc1)C(=O)[O-]",
        "std_free_energy": -6.167786121368408,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.18,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.24,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.34,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.15,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.02,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.31,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 9.08,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 8.89000034332275,
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        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 9.47999954223633,
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        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 8.94999980926514,
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        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 9.22999954223633,
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        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 9.21000003814697,
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        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 9.09000015258789,
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        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 9.05000019073486,
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        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 9.355,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 2.58,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.01,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.16,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.02,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.2,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 4.32000017166138,
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        "data_source": "QSARToolbox"
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      {
        "pka_value": 1.91999995708466,
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        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 4.38000011444092,
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      },
      {
        "pka_value": 2.26999998092651,
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        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 3.71000003814697,
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        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 3.8199999332428,
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        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 1.83000004291534,
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        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 2.225,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]