[
  {
    "molid": "mol8092",
    "smiles": "CCCOc1cnc2nc(N)nc(O)c2n1",
    "microspecies": [
      {
        "id": "0_5",
        "charge": 0,
        "smiles": "CCCOc1cnc2nc(N)nc(O)c2n1",
        "std_free_energy": -7.553857803344727,
        "relative_population": 0.9999956135017583
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CCCOc1cnc2nc(N)nc(O)c2[nH+]1",
        "std_free_energy": 5.687767505645752,
        "relative_population": 0.19070823725385624
      },
      {
        "id": "1_5",
        "charge": 1,
        "smiles": "CCCOc1c[nH+]c2nc(N)nc(O)c2n1",
        "std_free_energy": 6.343873977661133,
        "relative_population": 0.09895233153074481
      },
      {
        "id": "1_7",
        "charge": 1,
        "smiles": "CCCOc1cnc2[nH+]c(N)nc(O)c2n1",
        "std_free_energy": 4.9875593185424805,
        "relative_population": 0.3841191894445921
      },
      {
        "id": "1_8",
        "charge": 1,
        "smiles": "CCCOc1cnc2nc(N)[nH+]c(O)c2n1",
        "std_free_energy": 6.267704486846924,
        "relative_population": 0.10678395971384173
      },
      {
        "id": "1_11",
        "charge": 1,
        "smiles": "CCCOc1cnc2nc([NH3+])nc(O)c2n1",
        "std_free_energy": 5.562788486480713,
        "relative_population": 0.216096210104826
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CCCOc1cnc2nc(N)nc([O-])c2n1",
        "std_free_energy": -1.3579705953598022,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.1,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.37,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]