[
  {
    "molid": "mol13219",
    "smiles": "N#CC(C#N)=NNc1ccccc1Cl",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "N#CC(C#N)=NNc1ccccc1Cl",
        "std_free_energy": -4.369724273681641,
        "relative_population": 1.0
      },
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        "id": "1_1",
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        "smiles": "N#CC(C#N)=N[NH2+]c1ccccc1Cl",
        "std_free_energy": 13.934510231018066,
        "relative_population": 0.4298123950423392
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        "id": "1_2",
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        "smiles": "N#CC(C#N)=[NH+]Nc1ccccc1Cl",
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        "relative_population": 0.5701876049576609
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      {
        "id": "-1_1",
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        "smiles": "N#CC(C#N)=N[N-]c1ccccc1Cl",
        "std_free_energy": -5.612297058105469,
        "relative_population": 1.0
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    ],
    "macro_pka_values": [
      {
        "pka_value": 5.84,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 5.8400002,
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        "data_source": "OCHEM"
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        "pka_value": 5.8299999,
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        "data_source": "OCHEM"
      },
      {
        "pka_value": 5.82999992370606,
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        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 5.84999990463257,
        "charge_state_pre": 0,
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        "data_source": "QSARToolbox"
      },
      {
        "pka_value": -0.77,
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      },
      {
        "pka_value": -0.76999998,
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        "data_source": "OCHEM"
      }
    ]
  }
]