[
  {
    "molid": "mol14710",
    "smiles": "CN(C)c1ccc2c(c1)Sc1cc(N(C)C)ccc1N2",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CN(C)c1ccc2c(c1)Sc1cc(N(C)C)ccc1N2",
        "std_free_energy": -5.959784030914307,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CN(C)c1ccc2c(c1)Sc1cc(N(C)C)ccc1[NH2+]2",
        "std_free_energy": -2.036539316177368,
        "relative_population": 0.1600194082203151
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CN(C)c1ccc2c(c1)Sc1cc([NH+](C)C)ccc1N2",
        "std_free_energy": -3.6946229934692383,
        "relative_population": 0.8399805917796849
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.53,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 5.27,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 5.4000001,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 4.5,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 5.01000022888184,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 5.19999980926514,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 5.86999988555908,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 5.55000019073486,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]