[
  {
    "molid": "mol1965",
    "smiles": "C=C[C@H]1C[N@@]2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12",
    "microspecies": [],
    "macro_pka_values": [
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        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 8.4,
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        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 8.23,
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        "data_source": "IUPAC digitized pKa"
      },
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        "pka_value": 8.52,
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        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 8.8,
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        "data_source": "OCHEM"
      },
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      },
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      },
      {
        "pka_value": 8.575,
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        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 4.21,
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        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 4.32,
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        "data_source": "IUPAC digitized pKa"
      },
      {
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        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 4.5,
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        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 4.13,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 4.6,
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        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 1.6,
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      },
      {
        "pka_value": 3.1,
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      {
        "pka_value": 5.90000009536743,
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      {
        "pka_value": 4.32999992370606,
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      {
        "pka_value": 4.32000017166138,
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      {
        "pka_value": 4.18,
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        "data_source": "AttenGpKa training set"
      }
    ]
  }
]