[
  {
    "molid": "mol19115",
    "smiles": "CN(C)CCCOc1cc2c(cc1O)c1c3c(c(-c4ccccc4Cl)cc1n2CCO)C(=O)NC3=O",
    "microspecies": [
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CN(C)CCCOc1cc2c(cc1[O-])c1c3c(c(-c4ccccc4Cl)cc1n2CCO)C(=O)NC3=O",
        "std_free_energy": 3.045348644256592,
        "relative_population": 1.0
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "CN(C)CCCOc1cc2c(cc1O)c1c3c(c(-c4ccccc4Cl)cc1n2CC[O-])C(=O)[N-]C3=O",
        "std_free_energy": 11.769512176513672,
        "relative_population": 0.25273673505195166
      },
      {
        "id": "-2_2",
        "charge": -2,
        "smiles": "CN(C)CCCOc1cc2c(cc1[O-])c1c3c(c(-c4ccccc4Cl)cc1n2CCO)C(=O)[N-]C3=O",
        "std_free_energy": 12.654897689819336,
        "relative_population": 0.10426782827989323
      },
      {
        "id": "-2_3",
        "charge": -2,
        "smiles": "CN(C)CCCOc1cc2c(cc1[O-])c1c3c(c(-c4ccccc4Cl)cc1n2CC[O-])C(=O)NC3=O",
        "std_free_energy": 10.835722923278809,
        "relative_population": 0.642995436668155
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.5,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]