[
  {
    "molid": "mol2913",
    "smiles": "Cc1ccc(NC(=O)c2cccc(C(C)(C)C#N)c2)cc1Nc1ccc2ncn(C)c(=O)c2c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1ccc(NC(=O)c2cccc(C(C)(C)C#N)c2)cc1Nc1ccc2ncn(C)c(=O)c2c1",
        "std_free_energy": -6.417298316955566,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1ccc(NC(=O)c2cccc(C(C)(C)C#N)c2)cc1Nc1ccc2[nH+]cn(C)c(=O)c2c1",
        "std_free_energy": -1.9919185638427734,
        "relative_population": 0.6308056960268668
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1ccc(NC(=O)c2cccc(C(C)(C)C#N)c2)cc1[NH2+]c1ccc2ncn(C)c(=O)c2c1",
        "std_free_energy": -1.4562437534332275,
        "relative_population": 0.3691943039731333
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.6,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Novartis"
      }
    ]
  }
]