[
  {
    "molid": "mol17390",
    "smiles": "CC(C)S(=O)(=O)NC1Cc2ccc(-c3cccnc3)cc2C1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC(C)S(=O)(=O)N[C@H]1Cc2ccc(-c3cccnc3)cc2C1",
        "std_free_energy": -6.763330459594727,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC(C)S(=O)(=O)N[C@H]1Cc2ccc(-c3ccc[nH+]c3)cc2C1",
        "std_free_energy": -1.635983943939209,
        "relative_population": 0.7580871572330453
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CC(C)S(=O)(=O)[NH2+][C@H]1Cc2ccc(-c3cccnc3)cc2C1",
        "std_free_energy": -0.4937630891799927,
        "relative_population": 0.24191284276695457
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.1,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]