[
  {
    "molid": "mol20603",
    "smiles": "COc1cccc(S(=O)(=O)NN2CCC(C)=C(CC(=O)NCc3ccc(C(=N)N)cc3)C2=O)c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1cccc(S(=O)(=O)NN2CCC(C)=C(CC(=O)NCc3ccc(C(=N)N)cc3)C2=O)c1",
        "std_free_energy": -3.10842227935791,
        "relative_population": 1.0
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1cccc(S(=O)(=O)NN2CCC(C)=C(CC(=O)NCc3ccc(C(N)=[NH2+])cc3)C2=O)c1",
        "std_free_energy": -9.493310928344727,
        "relative_population": 0.9931970160334347
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.8,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]