[
  {
    "molid": "mol19403",
    "smiles": "CCCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3ncccc23)c(OC)c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3ncccc23)c(OC)c1",
        "std_free_energy": -5.659428119659424,
        "relative_population": 1.0
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CCCCS(=O)(=O)Nc1ccc([NH2+]c2c3ccccc3nc3ncccc23)c(OC)c1",
        "std_free_energy": -6.831966400146484,
        "relative_population": 0.5400516518214274
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CCCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3[nH+]c3ncccc23)c(OC)c1",
        "std_free_energy": -5.755288600921631,
        "relative_population": 0.18400942650098054
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "CCCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3[nH+]cccc23)c(OC)c1",
        "std_free_energy": -5.9920148849487305,
        "relative_population": 0.23315728559740612
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.06,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]