[
  {
    "molid": "mol5318",
    "smiles": "NC(N)=NCCC[C@H](N)C(=O)O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "NC(N)=NCCC[C@H]([NH3+])C(=O)[O-]",
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        "id": "0_3",
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        "smiles": "NC(N)=[NH+]CCC[C@H]([NH3+])C(=O)[O-]",
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        "id": "2_1",
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        "id": "-2_2",
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        "id": "-1_1",
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    ],
    "macro_pka_values": [
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        "pka_value": 8.463,
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        "data_source": "IUPAC digitized pKa"
      },
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        "pka_value": 9.7178,
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        "data_source": "IUPAC digitized pKa"
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        "pka_value": 9.5626,
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        "data_source": "IUPAC digitized pKa"
      },
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        "pka_value": 9.4073,
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        "data_source": "IUPAC digitized pKa"
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        "pka_value": 9.2669,
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        "data_source": "IUPAC digitized pKa"
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        "pka_value": 9.1226,
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        "data_source": "IUPAC digitized pKa"
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        "pka_value": 8.9936,
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        "data_source": "IUPAC digitized pKa"
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        "pka_value": 8.8589,
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        "pka_value": 8.739,
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        "data_source": "IUPAC digitized pKa"
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        "pka_value": 8.614,
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        "data_source": "IUPAC digitized pKa"
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        "pka_value": 8.504,
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        "data_source": "IUPAC digitized pKa"
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      {
        "pka_value": 8.3852,
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      {
        "pka_value": 8.2824,
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        "pka_value": 9.12,
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        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.01,
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        "data_source": "IUPAC digitized pKa"
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      {
        "pka_value": 9.07,
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        "data_source": "IUPAC digitized pKa"
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        "pka_value": 9.79,
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        "pka_value": 9.04,
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        "pka_value": 9.11,
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        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 8.99,
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        "data_source": "OCHEM"
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      {
        "pka_value": 9.0,
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        "data_source": "QSARToolbox"
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        "pka_value": 8.27999973297119,
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      {
        "pka_value": 1.914,
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        "data_source": "IUPAC digitized pKa"
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      {
        "pka_value": 1.8847,
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        "data_source": "IUPAC digitized pKa"
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        "pka_value": 1.8697,
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        "pka_value": 1.8488,
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        "pka_value": 1.8217,
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        "pka_value": 1.8138,
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        "pka_value": 1.8013,
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        "data_source": "IUPAC digitized pKa"
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        "pka_value": 1.7995,
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        "data_source": "IUPAC digitized pKa"
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        "pka_value": 1.7852,
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        "data_source": "IUPAC digitized pKa"
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      {
        "pka_value": 1.7871,
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        "data_source": "IUPAC digitized pKa"
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        "pka_value": 1.7731,
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        "data_source": "IUPAC digitized pKa"
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      {
        "pka_value": 2.11,
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        "data_source": "IUPAC digitized pKa"
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      {
        "pka_value": 1.807,
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        "data_source": "IUPAC digitized pKa"
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      {
        "pka_value": 2.1,
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        "data_source": "IUPAC digitized pKa"
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      {
        "pka_value": 2.24,
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        "data_source": "IUPAC digitized pKa"
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      {
        "pka_value": 2.02,
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        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 1.82,
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        "data_source": "OCHEM"
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      {
        "pka_value": 1.79999995231628,
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        "data_source": "QSARToolbox"
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      {
        "pka_value": 1.76999998092651,
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        "data_source": "QSARToolbox"
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      {
        "pka_value": 2.17,
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        "data_source": "AttenGpKa training set"
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      {
        "pka_value": 12.52,
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        "data_source": "IUPAC digitized pKa"
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        "data_source": "IUPAC digitized pKa"
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        "data_source": "IUPAC digitized pKa"
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]