[
  {
    "molid": "mol4752",
    "smiles": "CC(=O)N1CCN(C(C)=O)c2c(C)ncnc21",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC(=O)N1CCN(C(C)=O)c2c(C)ncnc21",
        "std_free_energy": -7.239870071411133,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC(=O)N1CCN(C(C)=O)c2c1nc[nH+]c2C",
        "std_free_energy": 2.9787757396698,
        "relative_population": 0.5838744268591118
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CC(=O)N1CCN(C(C)=O)c2c(C)nc[nH+]c21",
        "std_free_energy": 3.317474603652954,
        "relative_population": 0.41612557314088816
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.12,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.15000009536743,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]