[
  {
    "molid": "mol19835",
    "smiles": "CCC(=O)Nc1cc(-c2cncc(OC)c2)nc(-n2nc(C)cc2C)n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCC(=O)Nc1cc(-c2cncc(OC)c2)nc(-n2nc(C)cc2C)n1",
        "std_free_energy": -7.450884819030762,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCC(=O)Nc1cc(-c2c[nH+]cc(OC)c2)nc(-n2nc(C)cc2C)n1",
        "std_free_energy": -1.1929728984832764,
        "relative_population": 0.41448413668587614
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CCC(=O)Nc1cc(-c2cncc(OC)c2)[nH+]c(-n2nc(C)cc2C)n1",
        "std_free_energy": -0.581008791923523,
        "relative_population": 0.22476841294140626
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CCC(=O)Nc1cc(-c2cncc(OC)c2)nc(-n2nc(C)cc2C)[nH+]1",
        "std_free_energy": -0.5561851263046265,
        "relative_population": 0.2192575202831964
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "CCC(=O)Nc1cc(-c2cncc(OC)c2)nc(-n2[nH+]c(C)cc2C)n1",
        "std_free_energy": -0.11816674470901489,
        "relative_population": 0.14148993008952118
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.6,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]