[
  {
    "molid": "mol21636",
    "smiles": "Cc1nc2c3c(c(C(=O)N(C)C)cc2[nH]1)CC[C@@H](c1ccccc1C)O3",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1nc2c3c(c(C(=O)N(C)C)cc2[nH]1)CC[C@@H](c1ccccc1C)O3",
        "std_free_energy": -5.811152935028076,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1[nH]c2cc(C(=O)N(C)C)c3c(c2[nH+]1)O[C@H](c1ccccc1C)CC3",
        "std_free_energy": -4.856250286102295,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.66,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]