[
  {
    "molid": "mol16836",
    "smiles": "Cc1ccccc1-c1nc2cn(-c3cccc(C#N)c3)nc2c(=O)n1CC1CCCN(C(C)C)C1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1ccccc1-c1nc2cn(-c3cccc(C#N)c3)nc2c(=O)n1C[C@H]1CCCN(C(C)C)C1",
        "std_free_energy": -3.859128475189209,
        "relative_population": 1.0
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1ccccc1-c1nc2cn(-c3cccc(C#N)c3)nc2c(=O)n1C[C@H]1CCC[NH+](C(C)C)C1",
        "std_free_energy": -8.478130340576172,
        "relative_population": 0.9702897720382122
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.9,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]