[
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    "molid": "mol35270",
    "smiles": "NCCNc1nnc(-c2ccccc2)cc1C(N)=O",
    "microspecies": [
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "NCC[NH2+]c1nnc(-c2ccccc2)cc1C(N)=O",
        "std_free_energy": -7.3729567527771,
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        "id": "1_4",
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        "smiles": "NC(=O)c1cc(-c2ccccc2)nnc1NCC[NH3+]",
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        "id": "2_2",
        "charge": 2,
        "smiles": "NC(=O)c1cc(-c2ccccc2)n[nH+]c1NCC[NH3+]",
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        "relative_population": 0.25067471250320517
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      {
        "id": "2_4",
        "charge": 2,
        "smiles": "NC(=O)c1cc(-c2ccccc2)nnc1[NH2+]CC[NH3+]",
        "std_free_energy": 0.9405597448348999,
        "relative_population": 0.5005452692365957
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        "id": "2_7",
        "charge": 2,
        "smiles": "NC(=O)c1cc(-c2ccccc2)[nH+]nc1NCC[NH3+]",
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        "relative_population": 0.18263004030967786
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      {
        "id": "2_9",
        "charge": 2,
        "smiles": "NCCNc1[nH+][nH+]c(-c2ccccc2)cc1C(N)=O",
        "std_free_energy": 3.1867334842681885,
        "relative_population": 0.05295933226484028
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    ],
    "macro_pka_values": [
      {
        "pka_value": 2.86999988555908,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]