[
  {
    "molid": "mol16079",
    "smiles": "CN1CCN(c2cccc3c2CCN(C(=O)/C=C/c2c(-n4cnnn4)ccc(Cl)c2F)[C@@H]3C(=O)Nc2ccc(C(=O)O)cc2)C(=O)C1",
    "microspecies": [
      {
        "id": "0_4",
        "charge": 0,
        "smiles": "C[NH+]1CCN(c2cccc3c2CCN(C(=O)/C=C/c2c(-n4cnnn4)ccc(Cl)c2F)[C@@H]3C(=O)Nc2ccc(C(=O)[O-])cc2)C(=O)C1",
        "std_free_energy": -9.515904426574707,
        "relative_population": 0.99392848885189
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "C[NH+]1CCN(c2cccc3c2CCN(C(=O)/C=C/c2c(-n4cnnn4)ccc(Cl)c2F)[C@@H]3C(=O)Nc2ccc(C(=O)O)cc2)C(=O)C1",
        "std_free_energy": -2.947770357131958,
        "relative_population": 0.9966858820835862
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.7,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 4.1,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]