[
  {
    "molid": "mol4802",
    "smiles": "CCOC(=O)c1nc(N(C)C)nc2c1N=C(O)CN2",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "CCOC(=O)c1nc(N(C)C)nc2c1N=C(O)CN2",
        "std_free_energy": -6.232514381408691,
        "relative_population": 0.999926825481037
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCOC(=O)c1nc(N(C)C)nc2c1[NH+]=C(O)CN2",
        "std_free_energy": 5.546464443206787,
        "relative_population": 0.18922721996463035
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CCOC(=O)c1[nH+]c(N(C)C)nc2c1N=C(O)CN2",
        "std_free_energy": 5.017368793487549,
        "relative_population": 0.321193634730614
      },
      {
        "id": "1_5",
        "charge": 1,
        "smiles": "CCOC(=O)c1nc([NH+](C)C)nc2c1N=C(O)CN2",
        "std_free_energy": 5.352787017822266,
        "relative_population": 0.22966596803171274
      },
      {
        "id": "1_7",
        "charge": 1,
        "smiles": "CCOC(=O)c1nc(N(C)C)nc2c1N=C(O)C[NH2+]2",
        "std_free_energy": 5.92777681350708,
        "relative_population": 0.12923547716352102
      },
      {
        "id": "1_9",
        "charge": 1,
        "smiles": "CCOC(=O)c1nc(N(C)C)[nH+]c2c1N=C(O)CN2",
        "std_free_energy": 5.924821376800537,
        "relative_population": 0.12961798940345054
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.53,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]