[
  {
    "molid": "mol3980",
    "smiles": "CNc1nc(C)c(C)nc1C(N)=O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CNc1nc(C)c(C)nc1C(N)=O",
        "std_free_energy": -8.119292259216309,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CNc1nc(C)c(C)[nH+]c1C(N)=O",
        "std_free_energy": 0.5384528636932373,
        "relative_population": 0.17779942681695107
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CNc1[nH+]c(C)c(C)nc1C(N)=O",
        "std_free_energy": -0.2649196684360504,
        "relative_population": 0.39703666494670636
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "C[NH2+]c1nc(C)c(C)nc1C(N)=O",
        "std_free_energy": -0.333365797996521,
        "relative_population": 0.42516390823634265
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.68,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.6800000667572,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 2.7,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]