[
  {
    "molid": "mol20246",
    "smiles": "Cc1c(-c2noc(-c3cnc(NC(C)C)c(C#N)c3)n2)ccc2c1CCN(C(CO)CO)CC2",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1c(-c2noc(-c3cnc(NC(C)C)c(C#N)c3)n2)ccc2c1CCN(C(CO)CO)CC2",
        "std_free_energy": -5.932734489440918,
        "relative_population": 1.0
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1c(-c2noc(-c3cnc(NC(C)C)c(C#N)c3)n2)ccc2c1CC[NH+](C(CO)CO)CC2",
        "std_free_energy": -7.3782429695129395,
        "relative_population": 0.901402974971844
      },
      {
        "id": "1_5",
        "charge": 1,
        "smiles": "Cc1c(-c2noc(-c3cnc([NH2+]C(C)C)c(C#N)c3)n2)ccc2c1CCN(C(CO)CO)CC2",
        "std_free_energy": -4.762110710144043,
        "relative_population": 0.06587902801121917
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.3,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]