[
  {
    "molid": "mol19834",
    "smiles": "CC(=O)Nc1cc(-c2cncc(O)c2)nc(-n2nc(C)cc2C)n1",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "CC(=O)Nc1cc(-c2cncc(O)c2)nc(-n2nc(C)cc2C)n1",
        "std_free_energy": -6.564748287200928,
        "relative_population": 0.97762457586124
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC(=O)Nc1cc(-c2cncc(O)c2)nc(-n2[nH+]c(C)cc2C)n1",
        "std_free_energy": 0.16396254301071167,
        "relative_population": 0.12987452675318026
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "CC(=O)Nc1cc(-c2c[nH+]cc(O)c2)nc(-n2nc(C)cc2C)n1",
        "std_free_energy": -1.0862077474594116,
        "relative_population": 0.4533838401805123
      },
      {
        "id": "1_5",
        "charge": 1,
        "smiles": "CC(=O)Nc1cc(-c2cncc(O)c2)[nH+]c(-n2nc(C)cc2C)n1",
        "std_free_energy": -0.2694994807243347,
        "relative_population": 0.2003429863103939
      },
      {
        "id": "1_7",
        "charge": 1,
        "smiles": "CC(=O)Nc1cc(-c2cncc(O)c2)nc(-n2nc(C)cc2C)[nH+]1",
        "std_free_energy": -0.34624508023262024,
        "relative_population": 0.21632381503966633
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.5,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]