[
  {
    "molid": "mol21631",
    "smiles": "COC1CN(C(=O)c2cc3c(nc(C)n3C)c3c2CC[C@@H](c2ccc(Cl)cc2C)O3)C1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COC1CN(C(=O)c2cc3c(nc(C)n3C)c3c2CC[C@@H](c2ccc(Cl)cc2C)O3)C1",
        "std_free_energy": -5.571308135986328,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COC1CN(C(=O)c2cc3c([nH+]c(C)n3C)c3c2CC[C@@H](c2ccc(Cl)cc2C)O3)C1",
        "std_free_energy": -3.4709837436676025,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.48,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]