[
  {
    "molid": "mol16985",
    "smiles": "C=CC(=O)Nc1cc(Nc2ncc(Cl)c(-c3cnn4ccccc34)n2)c(OC)cc1N1CC(N(C)C)C1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C=CC(=O)Nc1cc(Nc2ncc(Cl)c(-c3cnn4ccccc34)n2)c(OC)cc1N1CC(N(C)C)C1",
        "std_free_energy": -4.647678852081299,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C=CC(=O)Nc1cc(Nc2ncc(Cl)c(-c3cnn4ccccc34)[nH+]2)c(OC)cc1N1CC(N(C)C)C1",
        "std_free_energy": -6.748586654663086,
        "relative_population": 0.06544887407017712
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "C=CC(=O)Nc1cc([NH2+]c2ncc(Cl)c(-c3cnn4ccccc34)n2)c(OC)cc1N1CC(N(C)C)C1",
        "std_free_energy": -7.385138511657715,
        "relative_population": 0.12369528302594332
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "C=CC(=O)Nc1cc(Nc2ncc(Cl)c(-c3cnn4ccccc34)n2)c(OC)cc1N1CC([NH+](C)C)C1",
        "std_free_energy": -9.036493301391602,
        "relative_population": 0.6449520261942489
      },
      {
        "id": "1_5",
        "charge": 1,
        "smiles": "C=CC(=O)Nc1cc(Nc2ncc(Cl)c(-c3cnn4ccccc34)n2)c(OC)cc1[NH+]1CC(N(C)C)C1",
        "std_free_energy": -6.761403560638428,
        "relative_population": 0.06629312491993146
      },
      {
        "id": "1_6",
        "charge": 1,
        "smiles": "C=CC(=O)Nc1cc(Nc2nc(-c3cnn4ccccc34)c(Cl)c[nH+]2)c(OC)cc1N1CC(N(C)C)C1",
        "std_free_energy": -6.882102012634277,
        "relative_population": 0.0747975138612391
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.2,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]