[
  {
    "molid": "mol17383",
    "smiles": "Cc1cccnc1-c1ccc2c(c1)CC(NS(=O)(=O)C(C)C)C2",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1cccnc1-c1ccc2c(c1)C[C@H](NS(=O)(=O)C(C)C)C2",
        "std_free_energy": -6.34919548034668,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1ccc[nH+]c1-c1ccc2c(c1)C[C@H](NS(=O)(=O)C(C)C)C2",
        "std_free_energy": -2.5704541206359863,
        "relative_population": 0.7896974736801264
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1cccnc1-c1ccc2c(c1)C[C@H]([NH2+]S(=O)(=O)C(C)C)C2",
        "std_free_energy": -1.2473512887954712,
        "relative_population": 0.2103025263198735
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.9,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]