[
  {
    "molid": "mol18991",
    "smiles": "CCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCNC(C)=O)CCC2",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCNC(C)=O)CCC2",
        "std_free_energy": -5.354618072509766,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCc1nc([NH3+])nc(N)c1-c1ccc2c(c1)N(CCNC(C)=O)CCC2",
        "std_free_energy": -6.127865791320801,
        "relative_population": 0.17832860560974986
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CCc1nc(N)nc([NH3+])c1-c1ccc2c(c1)N(CCNC(C)=O)CCC2",
        "std_free_energy": -6.555016040802002,
        "relative_population": 0.2733568806934744
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CCc1nc(N)[nH+]c(N)c1-c1ccc2c(c1)N(CCNC(C)=O)CCC2",
        "std_free_energy": -5.4647603034973145,
        "relative_population": 0.09188359089056879
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "CCc1[nH+]c(N)nc(N)c1-c1ccc2c(c1)N(CCNC(C)=O)CCC2",
        "std_free_energy": -6.643096446990967,
        "relative_population": 0.29852646920266274
      },
      {
        "id": "1_5",
        "charge": 1,
        "smiles": "CCc1nc(N)nc(N)c1-c1ccc2c(c1)[NH+](CCNC(C)=O)CCC2",
        "std_free_energy": -6.006227970123291,
        "relative_population": 0.157904453603544
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.0,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]