[
  {
    "molid": "mol1594",
    "smiles": "COC(=O)c1ccnc(N)c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COC(=O)c1ccnc(N)c1",
        "std_free_energy": -7.074477672576904,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COC(=O)c1cc[nH+]c(N)c1",
        "std_free_energy": -0.0783565491437912,
        "relative_population": 0.6067552710928237
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COC(=O)c1ccnc([NH3+])c1",
        "std_free_energy": 0.35533684492111206,
        "relative_population": 0.3932447289071763
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.21,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]