[
  {
    "molid": "mol21065",
    "smiles": "C/N=C(\\S)NCCSCc1[nH]cnc1C",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "C/N=C(\\[S-])NCCSCc1[nH]c[nH+]c1C",
        "std_free_energy": -10.239880561828613,
        "relative_population": 0.9999679908230833
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C/[NH+]=C(\\S)NCCSCc1[nH]cnc1C",
        "std_free_energy": -8.349491119384766,
        "relative_population": 0.8932403535195864
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "C/N=C(\\S)NCCSCc1[nH]c[nH+]c1C",
        "std_free_energy": -6.225215435028076,
        "relative_population": 0.10675964648041361
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.8,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]