[
  {
    "molid": "mol4137",
    "smiles": "CCOC(=O)c1nc(S)nc(N)c1N",
    "microspecies": [
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "CCOC(=O)c1nc(S)nc(N)c1N",
        "std_free_energy": -6.796839237213135,
        "relative_population": 0.9999829046760126
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCOC(=O)c1nc(S)nc(N)c1[NH3+]",
        "std_free_energy": 5.823630332946777,
        "relative_population": 0.22951025595552788
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CCOC(=O)c1nc(S)[nH+]c(N)c1N",
        "std_free_energy": 5.194798946380615,
        "relative_population": 0.4304275871483078
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "CCOC(=O)c1nc(S)nc([NH3+])c1N",
        "std_free_energy": 6.229159832000732,
        "relative_population": 0.15299698536591
      },
      {
        "id": "1_5",
        "charge": 1,
        "smiles": "CCOC(=O)c1[nH+]c(S)nc(N)c1N",
        "std_free_energy": 6.0462727546691895,
        "relative_population": 0.1837002393278221
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.11,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]