[
  {
    "molid": "mol8604",
    "smiles": "CNCc1c(CO)cnc(C)c1O",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[NH2+]Cc1c(CO)cnc(C)c1O",
        "std_free_energy": -8.266289710998535,
        "relative_population": 0.8693515201420403
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CNCc1c(CO)c[nH+]c(C)c1O",
        "std_free_energy": -6.208432197570801,
        "relative_population": 0.11103994940820716
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "C[NH2+]Cc1c(CO)c[nH+]c(C)c1O",
        "std_free_energy": -0.4903191328048706,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.95,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]