[
  {
    "molid": "mol19075",
    "smiles": "N#Cc1ccc(-c2n[nH]c3c2Cc2ccc(OCCCc4cccs4)cc2-3)cn1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "N#Cc1ccc(-c2n[nH]c3c2Cc2ccc(OCCCc4cccs4)cc2-3)cn1",
        "std_free_energy": -6.4442291259765625,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "N#Cc1ccc(-c2[nH+][nH]c3c2Cc2ccc(OCCCc4cccs4)cc2-3)cn1",
        "std_free_energy": 5.035925388336182,
        "relative_population": 0.466186238978541
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "N#Cc1ccc(-c2n[nH]c3c2Cc2ccc(OCCCc4cccs4)cc2-3)c[nH+]1",
        "std_free_energy": 4.900463581085205,
        "relative_population": 0.5338137610214589
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 1.6,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]