[
  {
    "molid": "mol19402",
    "smiles": "CCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3ncccc23)c(OC)c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3ncccc23)c(OC)c1",
        "std_free_energy": -5.683281898498535,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3[nH+]cccc23)c(OC)c1",
        "std_free_energy": -6.164844036102295,
        "relative_population": 0.28826262717644197
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CCCS(=O)(=O)Nc1ccc([NH2+]c2c3ccccc3nc3ncccc23)c(OC)c1",
        "std_free_energy": -6.620223045349121,
        "relative_population": 0.4545241164803919
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3[nH+]c3ncccc23)c(OC)c1",
        "std_free_energy": -5.886001110076904,
        "relative_population": 0.218116437789823
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.04,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]