[
  {
    "molid": "mol19540",
    "smiles": "Cc1c(NC2CC2)nc(C2CC2)nc1N1CCSCC1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1c(NC2CC2)nc(C2CC2)nc1N1CCSCC1",
        "std_free_energy": -5.354525089263916,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1c(NC2CC2)nc(C2CC2)nc1[NH+]1CCSCC1",
        "std_free_energy": -4.758478164672852,
        "relative_population": 0.42890814612584977
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1c(NC2CC2)nc(C2CC2)[nH+]c1N1CCSCC1",
        "std_free_energy": -3.9407739639282227,
        "relative_population": 0.18933890996570044
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Cc1c(N2CCSCC2)nc(C2CC2)[nH+]c1NC1CC1",
        "std_free_energy": -3.9621636867523193,
        "relative_population": 0.19343244043921914
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "Cc1c([NH2+]C2CC2)nc(C2CC2)nc1N1CCSCC1",
        "std_free_energy": -3.935380697250366,
        "relative_population": 0.18832050346923063
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.99,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]