[
  {
    "molid": "mol21350",
    "smiles": "CN(C)/N=N/c1ccc2c(Nc3ccc(NS(C)(=O)=O)cc3)c3ccccc3nc2c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CN(C)/N=N/c1ccc2c(Nc3ccc(NS(C)(=O)=O)cc3)c3ccccc3nc2c1",
        "std_free_energy": -5.727786540985107,
        "relative_population": 1.0
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CN(C)/N=[NH+]/c1ccc2c(Nc3ccc(NS(C)(=O)=O)cc3)c3ccccc3nc2c1",
        "std_free_energy": -5.947434425354004,
        "relative_population": 0.05265344654201077
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CN(C)/N=N/c1ccc2c(Nc3ccc(NS(C)(=O)=O)cc3)c3ccccc3[nH+]c2c1",
        "std_free_energy": -7.8546648025512695,
        "relative_population": 0.35458995836001317
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "C[NH+](C)/N=N/c1ccc2c(Nc3ccc(NS(C)(=O)=O)cc3)c3ccccc3nc2c1",
        "std_free_energy": -6.363690376281738,
        "relative_population": 0.07983704731181866
      },
      {
        "id": "1_5",
        "charge": 1,
        "smiles": "CN(C)/N=N/c1ccc2c([NH2+]c3ccc(NS(C)(=O)=O)cc3)c3ccccc3nc2c1",
        "std_free_energy": -8.1429443359375,
        "relative_population": 0.4730691670768351
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.13,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]