[
  {
    "molid": "mol3751",
    "smiles": "CN(C(=O)c1ccccc1)c1cccnc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CN(C(=O)c1ccccc1)c1cccnc1",
        "std_free_energy": -7.120761871337891,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CN(C(=O)c1ccccc1)c1ccc[nH+]c1",
        "std_free_energy": -0.13149221241474152,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.66,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.6600001,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]