[
  {
    "molid": "mol4261",
    "smiles": "CCNc1nc(N)nc(NCC)n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCNc1nc(N)nc(NCC)n1",
        "std_free_energy": -6.402219772338867,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCNc1nc(N)[nH+]c(NCC)n1",
        "std_free_energy": -2.6725778579711914,
        "relative_population": 0.23185135715559477
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CCNc1nc(N)nc(NCC)[nH+]1",
        "std_free_energy": -2.498598337173462,
        "relative_population": 0.19482796601621233
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CCNc1nc([NH3+])nc(NCC)n1",
        "std_free_energy": -2.6994543075561523,
        "relative_population": 0.2381671918954182
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "CCNc1nc(N)nc([NH2+]CC)n1",
        "std_free_energy": -3.041069984436035,
        "relative_population": 0.33515348493277475
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.53,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 5.52,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 8.47000026702881,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]