[
  {
    "molid": "mol16838",
    "smiles": "Cc1ncccc1-c1nc2cn(-c3ccc(C#N)cc3)nc2c(=O)n1CC1CCCN(C2COC2)C1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1ncccc1-c1nc2cn(-c3ccc(C#N)cc3)nc2c(=O)n1C[C@H]1CCCN(C2COC2)C1",
        "std_free_energy": -5.902026653289795,
        "relative_population": 1.0
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1ncccc1-c1nc2cn(-c3ccc(C#N)cc3)nc2c(=O)n1C[C@H]1CCC[NH+](C2COC2)C1",
        "std_free_energy": -6.831722259521484,
        "relative_population": 0.915628764363104
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Cc1[nH+]cccc1-c1nc2cn(-c3ccc(C#N)cc3)nc2c(=O)n1C[C@H]1CCCN(C2COC2)C1",
        "std_free_energy": -3.9555552005767822,
        "relative_population": 0.051595989391821986
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.4,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]