[
  {
    "molid": "mol4161",
    "smiles": "CNc1ccn(C)c(=O)n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CNc1ccn(C)c(=O)n1",
        "std_free_energy": -6.766990661621094,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CNc1ccn(C)c(=O)[nH+]1",
        "std_free_energy": -1.7739465236663818,
        "relative_population": 0.6689548165340038
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "C[NH2+]c1ccn(C)c(=O)n1",
        "std_free_energy": -1.0704848766326904,
        "relative_population": 0.3310451834659962
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.4,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 4.47,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 4.4699998,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]