[
  {
    "molid": "mol20669",
    "smiles": "CN1CC(N)=NC(C)(c2cccc(NC(=O)c3ccc(Cl)cn3)c2)C1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CN1CC(N)=N[C@](C)(c2cccc(NC(=O)c3ccc(Cl)cn3)c2)C1",
        "std_free_energy": -4.186404228210449,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CN1CC(N)=N[C@](C)(c2cccc(NC(=O)c3ccc(Cl)c[nH+]3)c2)C1",
        "std_free_energy": -7.869510650634766,
        "relative_population": 0.135592443119336
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CN1CC(N)=[NH+][C@](C)(c2cccc(NC(=O)c3ccc(Cl)cn3)c2)C1",
        "std_free_energy": -9.585960388183594,
        "relative_population": 0.7545362954057478
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "C[NH+]1CC(N)=N[C@](C)(c2cccc(NC(=O)c3ccc(Cl)cn3)c2)C1",
        "std_free_energy": -7.65916633605957,
        "relative_population": 0.10987126147491617
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.2,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]