[
  {
    "molid": "mol36490",
    "smiles": "N#Cc1ccc(CN2C=CC(C#N)C(C(N)=O)=C2)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "N#Cc1ccc(CN2C=C[C@H](C#N)C(C(N)=O)=C2)cc1",
        "std_free_energy": -7.869413375854492,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "N#Cc1ccc(CN2C=C[C@H](C#[NH+])C(C(N)=O)=C2)cc1",
        "std_free_energy": 6.2496843338012695,
        "relative_population": 0.326829901815125
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      {
        "id": "1_2",
        "charge": 1,
        "smiles": "N#Cc1ccc(CN2C=C[C@H](C#N)C(C(N)=[OH+])=C2)cc1",
        "std_free_energy": 6.970765113830566,
        "relative_population": 0.1589133488042792
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      {
        "id": "1_3",
        "charge": 1,
        "smiles": "N#Cc1ccc(C[NH+]2C=C[C@H](C#N)C(C(N)=O)=C2)cc1",
        "std_free_energy": 6.159643650054932,
        "relative_population": 0.3576234228766701
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      {
        "id": "1_4",
        "charge": 1,
        "smiles": "N#C[C@H]1C=CN(Cc2ccc(C#[NH+])cc2)C=C1C(N)=O",
        "std_free_energy": 6.9852166175842285,
        "relative_population": 0.1566333265039257
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 1.82000005245209,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]