[
  {
    "molid": "mol19820",
    "smiles": "CCS(=O)(=O)N1C[C@H](C(=O)Nc2ccc(Cl)cn2)[C@@H](C(=O)Nc2ccc(-n3ccccc3=O)cc2F)C1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCS(=O)(=O)N1C[C@H](C(=O)Nc2ccc(Cl)cn2)[C@@H](C(=O)Nc2ccc(-n3ccccc3=O)cc2F)C1",
        "std_free_energy": -6.947362899780273,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCS(=O)(=O)[NH+]1C[C@H](C(=O)Nc2ccc(Cl)cn2)[C@@H](C(=O)Nc2ccc(-n3ccccc3=O)cc2F)C1",
        "std_free_energy": 3.004422664642334,
        "relative_population": 0.3260169876788243
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CCS(=O)(=O)N1C[C@H](C(=O)Nc2ccc(Cl)c[nH+]2)[C@@H](C(=O)Nc2ccc(-n3ccccc3=O)cc2F)C1",
        "std_free_energy": 2.278167247772217,
        "relative_population": 0.6739830123211756
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.99,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]