[
  {
    "molid": "mol19401",
    "smiles": "CCS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3ncccc23)c(OC)c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3ncccc23)c(OC)c1",
        "std_free_energy": -5.685534477233887,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCS(=O)(=O)Nc1ccc([NH2+]c2c3ccccc3nc3ncccc23)c(OC)c1",
        "std_free_energy": -6.715959072113037,
        "relative_population": 0.3762707837491643
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CCS(=O)(=O)Nc1ccc(Nc2c3ccccc3[nH+]c3ncccc23)c(OC)c1",
        "std_free_energy": -6.835485935211182,
        "relative_population": 0.42404344594586274
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "CCS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3[nH+]cccc23)c(OC)c1",
        "std_free_energy": -5.921274185180664,
        "relative_population": 0.16997037663970413
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.07,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]