[
  {
    "molid": "mol17303",
    "smiles": "CN(C)Cc1nccn1-c1ccc(N2CCC(NS(=O)(=O)/C=C/c3ccc(Cl)s3)C2=O)c(F)c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CN(C)Cc1nccn1-c1ccc(N2CC[C@@H](NS(=O)(=O)/C=C/c3ccc(Cl)s3)C2=O)c(F)c1",
        "std_free_energy": -5.562123775482178,
        "relative_population": 1.0
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CN(C)Cc1[nH+]ccn1-c1ccc(N2CC[C@@H](NS(=O)(=O)/C=C/c3ccc(Cl)s3)C2=O)c(F)c1",
        "std_free_energy": -5.044522285461426,
        "relative_population": 0.12439300831704453
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "C[NH+](C)Cc1nccn1-c1ccc(N2CC[C@@H](NS(=O)(=O)/C=C/c3ccc(Cl)s3)C2=O)c(F)c1",
        "std_free_energy": -6.984756946563721,
        "relative_population": 0.8658231185373413
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.26,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]