[
  {
    "molid": "mol8185",
    "smiles": "CCOC(=O)N1CN=Cc2nccnc21",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCOC(=O)N1CN=Cc2nccnc21",
        "std_free_energy": -8.207513809204102,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCOC(=O)N1C[NH+]=Cc2nccnc21",
        "std_free_energy": 1.7245380878448486,
        "relative_population": 0.5678413441025336
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CCOC(=O)N1CN=Cc2ncc[nH+]c21",
        "std_free_energy": 3.0494184494018555,
        "relative_population": 0.15095196813364947
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CCOC(=O)N1CN=Cc2[nH+]ccnc21",
        "std_free_energy": 2.427290201187134,
        "relative_population": 0.281206687763817
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.62,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]