[
  {
    "molid": "mol36395",
    "smiles": "CN(C)c1ccc(C=NNC(=O)c2ccncc2)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CN(C)c1ccc(C=NNC(=O)c2ccncc2)cc1",
        "std_free_energy": -6.880342483520508,
        "relative_population": 1.0
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "C[NH+](C)c1ccc(C=NNC(=O)c2ccncc2)cc1",
        "std_free_energy": -1.5262677669525146,
        "relative_population": 0.5320060096475778
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CN(C)c1ccc(C=[NH+]NC(=O)c2ccncc2)cc1",
        "std_free_energy": 0.06711213290691376,
        "relative_population": 0.1081235857879222
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "CN(C)c1ccc(C=NNC(=O)c2cc[nH+]cc2)cc1",
        "std_free_energy": -1.057215690612793,
        "relative_population": 0.33282030152605546
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.32999992370605,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]