[
  {
    "molid": "mol5847",
    "smiles": "CNCCC(=N)NO",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C[NH2+]CCC(=N)N[O-]",
        "std_free_energy": -0.9020793437957764,
        "relative_population": 0.137709094252517
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "CNCCC(=N)NO",
        "std_free_energy": -1.13127863407135,
        "relative_population": 0.1731819433960099
      },
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "CNCCC(=[NH2+])N[O-]",
        "std_free_energy": -2.5123353004455566,
        "relative_population": 0.6891089623514731
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CNCCC(=[NH2+])NO",
        "std_free_energy": -7.6701812744140625,
        "relative_population": 0.35219986108367207
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "C[NH2+]CCC(=N)NO",
        "std_free_energy": -8.268638610839844,
        "relative_population": 0.6407607472739529
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "C[NH2+]CCC(=[NH2+])NO",
        "std_free_energy": -7.846167087554932,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.6,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.6000004,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 3.6,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.59999990463257,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]