[
  {
    "molid": "mol18614",
    "smiles": "CS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3c(C(N)=O)cccc23)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3c(C(N)=O)cccc23)cc1",
        "std_free_energy": -5.749671936035156,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CS(=O)(=O)Nc1ccc(Nc2c3ccccc3[nH+]c3c(C(N)=O)cccc23)cc1",
        "std_free_energy": -8.20356273651123,
        "relative_population": 0.5059900847729641
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CS(=O)(=O)Nc1ccc([NH2+]c2c3ccccc3nc3c(C(N)=O)cccc23)cc1",
        "std_free_energy": -8.141229629516602,
        "relative_population": 0.47541303177895
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.12,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]