[
  {
    "molid": "mol8057",
    "smiles": "CC1=Nc2c(O)nc(N)nc2NC1",
    "microspecies": [
      {
        "id": "0_5",
        "charge": 0,
        "smiles": "CC1=Nc2c(O)nc(N)nc2NC1",
        "std_free_energy": -7.2947235107421875,
        "relative_population": 0.9995611774416572
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC1=[NH+]c2c(O)nc(N)nc2NC1",
        "std_free_energy": 0.24620527029037476,
        "relative_population": 0.08862794956171684
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      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CC1=Nc2c(O)nc([NH3+])nc2NC1",
        "std_free_energy": -0.4981335997581482,
        "relative_population": 0.18656619996908996
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      {
        "id": "1_8",
        "charge": 1,
        "smiles": "CC1=Nc2c(O)nc(N)nc2[NH2+]C1",
        "std_free_energy": -1.6364860534667969,
        "relative_population": 0.582388988403221
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      {
        "id": "1_10",
        "charge": 1,
        "smiles": "CC1=Nc2c(O)nc(N)[nH+]c2NC1",
        "std_free_energy": 0.23392163217067719,
        "relative_population": 0.08972333712026166
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      {
        "id": "1_11",
        "charge": 1,
        "smiles": "CC1=Nc2c(nc(N)[nH+]c2O)NC1",
        "std_free_energy": 0.7677127718925476,
        "relative_population": 0.05261176500708887
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      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CC1=Nc2c([O-])nc(N)nc2NC1",
        "std_free_energy": 1.4527453184127808,
        "relative_population": 1.0
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "CC1=Nc2c(O)nc([NH-])nc2[N-]C1",
        "std_free_energy": 13.101846694946289,
        "relative_population": 0.4423816487980861
      },
      {
        "id": "-2_2",
        "charge": -2,
        "smiles": "CC1=Nc2c([O-])nc([NH-])nc2NC1",
        "std_free_energy": 14.399580955505371,
        "relative_population": 0.1208365381350291
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      {
        "id": "-2_3",
        "charge": -2,
        "smiles": "CC1=Nc2c([O-])nc(N)nc2[N-]C1",
        "std_free_energy": 13.114585876464844,
        "relative_population": 0.4367818130668849
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    ],
    "macro_pka_values": [
      {
        "pka_value": 4.17,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.2,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 10.85,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 10.6,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]