[
  {
    "molid": "mol19824",
    "smiles": "CCOC(=O)c1cc(C#N)c(N2CCC(C(=O)NS(=O)(=O)Cc3ccc(C)cc3)CC2)nc1C",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCOC(=O)c1cc(C#N)c(N2CCC(C(=O)NS(=O)(=O)Cc3ccc(C)cc3)CC2)nc1C",
        "std_free_energy": -6.279305458068848,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CCOC(=O)c1cc(C#N)c(N2CCC(C(=O)[N-]S(=O)(=O)Cc3ccc(C)cc3)CC2)nc1C",
        "std_free_energy": -9.881643295288086,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.6,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]