[
  {
    "molid": "mol19277",
    "smiles": "CCc1nc2c(C)cc(C)nc2n1Cc1ccc(-c2ccccc2C2=NN(c3ccccc3)[S+]([O-])N2)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCc1nc2c(C)cc(C)nc2n1Cc1ccc(-c2ccccc2C2=NN(c3ccccc3)[S@+]([O-])N2)cc1",
        "std_free_energy": -4.882484436035156,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CCc1nc2c(C)cc(C)nc2n1Cc1ccc(-c2ccccc2C2=NN(c3ccccc3)[S@+]([O-])[N-]2)cc1",
        "std_free_energy": -6.584368705749512,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.1,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]