[
  {
    "molid": "mol36247",
    "smiles": "CN(C)CCNC1=NC(C)(C)N([O])C1(C)C",
    "microspecies": [
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "C[NH+](C)CCNC1=NC(C)(C)[NH+]([O])C1(C)C",
        "std_free_energy": -1.7815830707550049,
        "relative_population": 0.27862537765111783
      },
      {
        "id": "2_2",
        "charge": 2,
        "smiles": "CN(C)CCNC1=[NH+]C(C)(C)[NH+]([O])C1(C)C",
        "std_free_energy": -1.5468103885650635,
        "relative_population": 0.2203231792283877
      },
      {
        "id": "2_3",
        "charge": 2,
        "smiles": "C[NH+](C)CCNC1=[NH+]C(C)(C)N([O])C1(C)C",
        "std_free_energy": -2.3684237003326416,
        "relative_population": 0.5010514431204944
      },
      {
        "id": "3_1",
        "charge": 3,
        "smiles": "C[NH+](C)CCNC1=[NH+]C(C)(C)[NH+]([O])C1(C)C",
        "std_free_energy": 4.84238338470459,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.73000001907349,
        "charge_state_pre": 3,
        "charge_state_post": 2,
        "data_source": "QSARToolbox"
      }
    ]
  }
]