[
  {
    "molid": "mol19404",
    "smiles": "CCCCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3ncccc23)c(OC)c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCCCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3ncccc23)c(OC)c1",
        "std_free_energy": -5.607178688049316,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCCCCS(=O)(=O)Nc1ccc([NH2+]c2c3ccccc3nc3ncccc23)c(OC)c1",
        "std_free_energy": -6.3856329917907715,
        "relative_population": 0.38522227490160327
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CCCCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3[nH+]cccc23)c(OC)c1",
        "std_free_energy": -6.014096736907959,
        "relative_population": 0.2656777877312031
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CCCCCS(=O)(=O)[NH2+]c1ccc(Nc2c3ccccc3nc3ncccc23)c(OC)c1",
        "std_free_energy": -4.608438968658447,
        "relative_population": 0.06514571186364292
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "CCCCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3[nH+]c3ncccc23)c(OC)c1",
        "std_free_energy": -6.080625534057617,
        "relative_population": 0.28395422550355076
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.05,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]