[
  {
    "molid": "mol4188",
    "smiles": "CCNc1ccnc(S)n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCNc1ccnc(S)n1",
        "std_free_energy": -7.728598117828369,
        "relative_population": 0.9998454431289757
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCNc1ccnc(S)[nH+]1",
        "std_free_energy": 1.1152843236923218,
        "relative_population": 0.35066664869450165
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CC[NH2+]c1ccnc(S)n1",
        "std_free_energy": 1.2073044776916504,
        "relative_population": 0.3198384099599175
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CCNc1cc[nH+]c(S)n1",
        "std_free_energy": 1.1775593757629395,
        "relative_population": 0.3294949413455808
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CCNc1ccnc([S-])n1",
        "std_free_energy": 2.9030611515045166,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 11.15,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 11.13,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 3.08,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.1,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 3.0999999,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]