[
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    "molid": "mol21233",
    "smiles": "Cc1cc(C)c(Nc2ncnc(Nc3ccc(C#N)cc3)n2)c(C)c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1cc(C)c(Nc2ncnc(Nc3ccc(C#N)cc3)n2)c(C)c1",
        "std_free_energy": -6.8938093185424805,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1cc(C)c(Nc2nc[nH+]c(Nc3ccc(C#N)cc3)n2)c(C)c1",
        "std_free_energy": 2.3001108169555664,
        "relative_population": 0.1761595923424439
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      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1cc(C)c([NH2+]c2ncnc(Nc3ccc(C#N)cc3)n2)c(C)c1",
        "std_free_energy": 2.5567712783813477,
        "relative_population": 0.136282494576552
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      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Cc1cc(C)c(Nc2ncnc(Nc3ccc(C#N)cc3)[nH+]2)c(C)c1",
        "std_free_energy": 2.0271248817443848,
        "relative_population": 0.23145287614824595
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      {
        "id": "1_4",
        "charge": 1,
        "smiles": "Cc1cc(C)c(Nc2nc(Nc3ccc(C#N)cc3)nc[nH+]2)c(C)c1",
        "std_free_energy": 1.7356497049331665,
        "relative_population": 0.3097766242658477
      },
      {
        "id": "1_5",
        "charge": 1,
        "smiles": "Cc1cc(C)c(Nc2ncnc([NH2+]c3ccc(C#N)cc3)n2)c(C)c1",
        "std_free_energy": 2.485647678375244,
        "relative_population": 0.14632841266691052
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.6,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]