[
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    "molid": "mol36487",
    "smiles": "N=C(N)NS(=O)(=O)c1ccc(N=NC2SC(=S)N(Nc3ccccc3)C2=O)cc1",
    "microspecies": [
      {
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        "charge": -1,
        "smiles": "N=C(N)NS(=O)(=O)c1ccc(N=NC2SC(=S)N([N-]c3ccccc3)C2=O)cc1",
        "std_free_energy": -3.567643165588379,
        "relative_population": 0.07516095414577215
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        "id": "-1_11",
        "charge": -1,
        "smiles": "N=C(N)NS(=O)(=O)c1ccc(N=N[c-]2sc(=S)n(Nc3ccccc3)c2=O)cc1",
        "std_free_energy": -6.0073323249816895,
        "relative_population": 0.8620566853076309
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        "id": "-2_3",
        "charge": -2,
        "smiles": "N=C(N)NS(=O)(=O)c1ccc(N=N[c-]2sc(=S)n([N-]c3ccccc3)c2=O)cc1",
        "std_free_energy": -0.7509191036224365,
        "relative_population": 0.27511216949058065
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        "id": "-2_12",
        "charge": -2,
        "smiles": "[N-]=C(N)NS(=O)(=O)c1ccc(N=N[c-]2sc(=S)n(Nc3ccccc3)c2=O)cc1",
        "std_free_energy": -1.5200552940368652,
        "relative_population": 0.5936649446511214
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      {
        "id": "-2_13",
        "charge": -2,
        "smiles": "N=C(N)[N-]S(=O)(=O)c1ccc(N=N[c-]2sc(=S)n(Nc3ccccc3)c2=O)cc1",
        "std_free_energy": 0.1628832370042801,
        "relative_population": 0.11031904346877712
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    ],
    "macro_pka_values": [
      {
        "pka_value": 9.05000019073486,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "QSARToolbox"
      }
    ]
  }
]