[
  {
    "molid": "mol19121",
    "smiles": "Cn1c2cc(C(=O)NCCN3CCCC3)c(O)cc2c2c3c(c(-c4ccccc4Cl)cc21)C(=O)NC3=O",
    "microspecies": [
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Cn1c2cc(C(=O)NCCN3CCCC3)c([O-])cc2c2c3c(c(-c4ccccc4Cl)cc21)C(=O)NC3=O",
        "std_free_energy": 1.34592866897583,
        "relative_population": 1.0
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "Cn1c2cc(C(=O)NCCN3CCCC3)c([O-])cc2c2c3c(c(-c4ccccc4Cl)cc21)C(=O)[N-]C3=O",
        "std_free_energy": 11.98106861114502,
        "relative_population": 0.11429002029489864
      },
      {
        "id": "-2_2",
        "charge": -2,
        "smiles": "Cn1c2cc(C(=O)[N-]CCN3CCCC3)c([O-])cc2c2c3c(c(-c4ccccc4Cl)cc21)C(=O)NC3=O",
        "std_free_energy": 10.519280433654785,
        "relative_population": 0.4930090017350352
      },
      {
        "id": "-2_3",
        "charge": -2,
        "smiles": "Cn1c2cc(C(=O)[N-]CCN3CCCC3)c(O)cc2c2c3c(c(-c4ccccc4Cl)cc21)C(=O)[N-]C3=O",
        "std_free_energy": 10.746759414672852,
        "relative_population": 0.39270097797006615
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.5,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]