[
  {
    "molid": "mol6686",
    "smiles": "CNC(=O)c1c(NC)ncn1C",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CNC(=O)c1c(NC)ncn1C",
        "std_free_energy": -7.294220924377441,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CNC(=O)c1c([NH2+]C)ncn1C",
        "std_free_energy": 0.8121412992477417,
        "relative_population": 0.5433555960695599
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CNC(=O)c1c(NC)[nH+]cn1C",
        "std_free_energy": 0.9860002994537354,
        "relative_population": 0.45664440393044015
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.57,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]