[
  {
    "molid": "mol18652",
    "smiles": "CNC(=O)c1cn2c(C)c(C)nc2c2c1CCC1(CCc3ccccc31)O2",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CNC(=O)c1cn2c(C)c(C)nc2c2c1CC[C@]1(CCc3ccccc31)O2",
        "std_free_energy": -5.334211349487305,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CNC(=O)c1cn2c(C)c(C)[nH+]c2c2c1CC[C@]1(CCc3ccccc31)O2",
        "std_free_energy": -5.024336338043213,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.8,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]