[
  {
    "molid": "mol17180",
    "smiles": "CNC(=O)c1cccc2c(Nc3ccc(NS(C)(=O)=O)cc3OC)c3cccc(C)c3nc12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CNC(=O)c1cccc2c(Nc3ccc(NS(C)(=O)=O)cc3OC)c3cccc(C)c3nc12",
        "std_free_energy": -5.443219184875488,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CNC(=O)c1cccc2c(Nc3ccc(NS(C)(=O)=O)cc3OC)c3cccc(C)c3[nH+]c12",
        "std_free_energy": -8.13424015045166,
        "relative_population": 0.6588806511142499
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CNC(=O)c1cccc2c([NH2+]c3ccc(NS(C)(=O)=O)cc3OC)c3cccc(C)c3nc12",
        "std_free_energy": -7.433579444885254,
        "relative_population": 0.32697434314418716
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.4,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]