[
  {
    "molid": "mol18401",
    "smiles": "COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccc(Cl)cc2nc2c(C(=O)NCC(N)=O)cccc12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccc(Cl)cc2nc2c(C(=O)NCC(N)=O)cccc12",
        "std_free_energy": -5.768240928649902,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccc(Cl)cc2[nH+]c2c(C(=O)NCC(N)=O)cccc12",
        "std_free_energy": -7.75777530670166,
        "relative_population": 0.5448767769995341
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1cc(NS(C)(=O)=O)ccc1[NH2+]c1c2ccc(Cl)cc2nc2c(C(=O)NCC(N)=O)cccc12",
        "std_free_energy": -7.540827751159668,
        "relative_population": 0.43861064947986006
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.5,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]