[
  {
    "molid": "mol17177",
    "smiles": "CNc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2ccccc12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CNc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2ccccc12",
        "std_free_energy": -5.371140003204346,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CNc1cc(NS(C)(=O)=O)ccc1[NH2+]c1c2ccccc2nc2ccccc12",
        "std_free_energy": -9.358159065246582,
        "relative_population": 0.3844971966204673
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "C[NH2+]c1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2ccccc12",
        "std_free_energy": -8.90067195892334,
        "relative_population": 0.24333750559832074
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CNc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2[nH+]c2ccccc12",
        "std_free_energy": -9.257408142089844,
        "relative_population": 0.34764629693649735
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.47,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]