[
  {
    "molid": "mol18402",
    "smiles": "COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccc([N+](=O)[O-])cc2nc2c(C(N)=O)cccc12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccc([N+](=O)[O-])cc2nc2c(C(N)=O)cccc12",
        "std_free_energy": -6.1097187995910645,
        "relative_population": 1.0
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccc([N+](=O)[O-])cc2[nH+]c2c(C(N)=O)cccc12",
        "std_free_energy": -6.247213840484619,
        "relative_population": 0.4890286010409695
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "COc1cc(NS(C)(=O)=O)ccc1[NH2+]c1c2ccc([N+](=O)[O-])cc2nc2c(C(N)=O)cccc12",
        "std_free_energy": -6.251956939697266,
        "relative_population": 0.4913536217566625
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.71,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]