[
  {
    "molid": "mol18988",
    "smiles": "CCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCNC(C)=O)C(=O)C(C)(C)O2",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCNC(C)=O)C(=O)C(C)(C)O2",
        "std_free_energy": -5.464012145996094,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCc1nc([NH3+])nc(N)c1-c1ccc2c(c1)N(CCNC(C)=O)C(=O)C(C)(C)O2",
        "std_free_energy": -5.118935585021973,
        "relative_population": 0.2035342784655782
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CCc1nc(N)nc([NH3+])c1-c1ccc2c(c1)N(CCNC(C)=O)C(=O)C(C)(C)O2",
        "std_free_energy": -5.29030179977417,
        "relative_population": 0.2415799924677339
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CCc1[nH+]c(N)nc(N)c1-c1ccc2c(c1)N(CCNC(C)=O)C(=O)C(C)(C)O2",
        "std_free_energy": -5.861533164978027,
        "relative_population": 0.4277042770081037
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "CCc1nc(N)[nH+]c(N)c1-c1ccc2c(c1)N(CCNC(C)=O)C(=O)C(C)(C)O2",
        "std_free_energy": -4.648715972900391,
        "relative_population": 0.12718145205858433
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.0,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]