[
  {
    "molid": "mol4934",
    "smiles": "CNc1nc(NC)c2cn[nH]c2n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CNc1nc(NC)c2cn[nH]c2n1",
        "std_free_energy": -7.038665771484375,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CNc1nc([NH2+]C)nc2[nH]ncc12",
        "std_free_energy": -4.851394176483154,
        "relative_population": 0.390111921306573
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CNc1nc(NC)c2c[nH+][nH]c2n1",
        "std_free_energy": -2.9223690032958984,
        "relative_population": 0.05667926813289098
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CNc1nc(NC)c2cn[nH]c2[nH+]1",
        "std_free_energy": -3.851853132247925,
        "relative_population": 0.14358003737087244
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "CNc1nc([NH2+]C)c2cn[nH]c2n1",
        "std_free_energy": -4.382354259490967,
        "relative_population": 0.24405503635007972
      },
      {
        "id": "1_5",
        "charge": 1,
        "smiles": "CNc1nc2[nH]ncc2c(NC)[nH+]1",
        "std_free_energy": -3.9943771362304688,
        "relative_population": 0.16557373683958393
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.04,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 6.08,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 6.0799999,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 6.07999992370606,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]