[
  {
    "molid": "mol18638",
    "smiles": "Cc1nn(-c2ccccc2)c(SSc2c(C(=O)c3ccccc3)c(C)nn2-c2ccccc2)c1C(=O)c1ccccc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1nn(-c2ccccc2)c(SSc2c(C(=O)c3ccccc3)c(C)nn2-c2ccccc2)c1C(=O)c1ccccc1",
        "std_free_energy": -6.510697364807129,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1nn(-c2ccccc2)c(SSc2c(C(=O)c3ccccc3)c(C)[nH+]n2-c2ccccc2)c1C(=O)c1ccccc1",
        "std_free_energy": 4.94089412689209,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.2,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]