PC-Compounds ::= {
  {
    id {
      id cid 814607
    },
    atoms {
      aid {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
        14,
        15,
        16,
        17,
        18,
        19,
        20,
        21,
        22,
        23,
        24,
        25,
        26,
        27,
        28,
        29,
        30,
        31,
        32,
        33,
        34,
        35,
        36,
        37,
        38,
        39,
        40,
        41
      },
      element {
        s,
        o,
        o,
        n,
        n,
        n,
        n,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        10,
        10,
        10,
        13,
        13,
        14,
        14,
        14,
        16,
        16,
        16,
        17,
        17,
        18,
        18,
        19,
        19,
        19,
        20,
        20,
        20,
        21,
        21,
        22,
        22,
        23
      },
      aid2 {
        11,
        14,
        12,
        15,
        8,
        10,
        11,
        9,
        15,
        16,
        9,
        11,
        12,
        15,
        27,
        9,
        12,
        13,
        24,
        25,
        17,
        18,
        19,
        20,
        26,
        28,
        29,
        30,
        21,
        31,
        22,
        32,
        33,
        34,
        35,
        36,
        37,
        38,
        23,
        39,
        23,
        40,
        41
      },
      order {
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single
      }
    },
    coords {
      {
        type {
          twod,
          computed,
          units-unknown
        },
        aid {
          1,
          2,
          3,
          4,
          5,
          6,
          7,
          8,
          9,
          10,
          11,
          12,
          13,
          14,
          15,
          16,
          17,
          18,
          19,
          20,
          21,
          22,
          23,
          24,
          25,
          26,
          27,
          28,
          29,
          30,
          31,
          32,
          33,
          34,
          35,
          36,
          37,
          38,
          39,
          40,
          41
        },
        conformers {
          {
            x {
              { 71279, 10, -4 },
              { 3732, 10, -3 },
              { 2, 10, 0 },
              { 55443, 10, -4 },
              { 3732, 10, -3 },
              { 55443, 10, -4 },
              { 2866, 10, -3 },
              { 45981, 10, -4 },
              { 45981, 10, -4 },
              { 5855, 10, -3 },
              { 61279, 10, -4 },
              { 3732, 10, -3 },
              { 68335, 10, -4 },
              { 76279, 10, -4 },
              { 2866, 10, -3 },
              { 3732, 10, -3 },
              { 71441, 10, -4 },
              { 75013, 10, -4 },
              { 86279, 10, -4 },
              { 71279, 10, -4 },
              { 81226, 10, -4 },
              { 84798, 10, -4 },
              { 87905, 10, -4 },
              { 58344, 10, -4 },
              { 52411, 10, -4 },
              { 70079, 10, -4 },
              { 23291, 10, -4 },
              { 3112, 10, -3 },
              { 3732, 10, -3 },
              { 4352, 10, -3 },
              { 67301, 10, -4 },
              { 73087, 10, -4 },
              { 86279, 10, -4 },
              { 92479, 10, -4 },
              { 86279, 10, -4 },
              { 6591, 10, -3 },
              { 68179, 10, -4 },
              { 76648, 10, -4 },
              { 83152, 10, -4 },
              { 88939, 10, -4 },
              { 93972, 10, -4 }
            },
            y {
              { -5591, 10, -4 },
              { 14409, 10, -4 },
              { -15591, 10, -4 },
              { 2456, 10, -4 },
              { -15591, 10, -4 },
              { -13638, 10, -4 },
              { -591, 10, -4 },
              { -591, 10, -4 },
              { -10591, 10, -4 },
              { 11962, 10, -4 },
              { -5591, 10, -4 },
              { 4409, 10, -4 },
              { 14024, 10, -4 },
              { -14251, 10, -4 },
              { -10591, 10, -4 },
              { -25591, 10, -4 },
              { 23529, 10, -4 },
              { 6581, 10, -4 },
              { -14251, 10, -4 },
              { -22912, 10, -4 },
              { 25591, 10, -4 },
              { 8643, 10, -4 },
              { 18148, 10, -4 },
              { 18158, 10, -4 },
              { 12835, 10, -4 },
              { -14251, 10, -4 },
              { 2509, 10, -4 },
              { -25591, 10, -4 },
              { -31791, 10, -4 },
              { -25591, 10, -4 },
              { 28144, 10, -4 },
              { 687, 10, -4 },
              { -20451, 10, -4 },
              { -14251, 10, -4 },
              { -8051, 10, -4 },
              { -19812, 10, -4 },
              { -28281, 10, -4 },
              { -26012, 10, -4 },
              { 31484, 10, -4 },
              { 4028, 10, -4 },
              { 19427, 10, -4 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                4,
                4,
                5,
                5,
                6,
                6,
                7,
                7,
                8,
                8,
                13,
                13,
                17,
                18,
                21,
                22
              },
              aid2 {
                8,
                11,
                9,
                15,
                9,
                11,
                12,
                15,
                9,
                12,
                17,
                18,
                21,
                22,
                23,
                23
              }
            }
          }
        }
      }
    },
    charge 0,
    props {
      {
        urn {
          label "Compound",
          name "Canonicalized",
          datatype uint,
          release "2021.10.14"
        },
        value ival 1
      },
      {
        urn {
          label "Compound Complexity",
          datatype double,
          implementation "E_COMPLEXITY",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.10.14"
        },
        value fval { 467, 10, 0 }
      },
      {
        urn {
          label "Count",
          name "Hydrogen Bond Acceptor",
          datatype uint,
          implementation "E_NHACCEPTORS",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.10.14"
        },
        value ival 4
      },
      {
        urn {
          label "Count",
          name "Hydrogen Bond Donor",
          datatype uint,
          implementation "E_NHDONORS",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.10.14"
        },
        value ival 1
      },
      {
        urn {
          label "Count",
          name "Rotatable Bond",
          datatype uint,
          implementation "E_NROTBONDS",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.10.14"
        },
        value ival 4
      },
      {
        urn {
          label "Fingerprint",
          name "SubStructure Keys",
          datatype fingerprint,
          parameters "extended 2",
          implementation "E_SCREEN",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.10.14"
        },
        value binary '00000371E07BB0004000000000000000000000000001600000003C40
0000000000005801C000001E04100000000C08C5DE04B3B097CC1008A8032772740082D02D6710
B009D801A854C888682AC0D931942088688722C888671080000E00000000000000000000000000
000000000000000000'H
      },
      {
        urn {
          label "IUPAC Name",
          name "Allowed",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "7-benzyl-8-isopropylsulfanyl-3-methyl-purine-2,6-dione"
      },
      {
        urn {
          label "IUPAC Name",
          name "CAS-like Style",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "3-methyl-7-(phenylmethyl)-8-(propan-2-ylthio)purine-2,6-di
one"
      },
      {
        urn {
          label "IUPAC Name",
          name "Markup",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "7-benzyl-3-methyl-8-propan-2-ylsulfanylpurine-2,6-dione"
      },
      {
        urn {
          label "IUPAC Name",
          name "Preferred",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "7-benzyl-3-methyl-8-propan-2-ylsulfanylpurine-2,6-dione"
      },
      {
        urn {
          label "IUPAC Name",
          name "Systematic",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "3-methyl-7-(phenylmethyl)-8-propan-2-ylsulfanyl-purine-2,6
-dione"
      },
      {
        urn {
          label "IUPAC Name",
          name "Traditional",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "7-benzyl-8-(isopropylthio)-3-methyl-xanthine"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "InChI=1S/C16H18N4O2S/c1-10(2)23-16-17-13-12(14(21)18-15(22
)19(13)3)20(16)9-11-7-5-4-6-8-11/h4-8,10H,9H2,1-3H3,(H,18,21,22)"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "GZMLOYHLICCMMS-UHFFFAOYSA-N"
      },
      {
        urn {
          label "Log P",
          name "XLogP3-AA",
          datatype double,
          version "3.0",
          source "sioc-ccbg.ac.cn",
          release "2021.10.14"
        },
        value fval { 26, 10, -1 }
      },
      {
        urn {
          label "Mass",
          name "Exact",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "330.11504700"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "C16H18N4O2S"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "330.4"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "CC(C)SC1=NC2=C(N1CC3=CC=CC=C3)C(=O)NC(=O)N2C"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "CC(C)SC1=NC2=C(N1CC3=CC=CC=C3)C(=O)NC(=O)N2C"
      },
      {
        urn {
          label "Topological",
          name "Polar Surface Area",
          datatype double,
          implementation "E_TPSA",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.10.14"
        },
        value fval { 925, 10, -1 }
      },
      {
        urn {
          label "Weight",
          name "MonoIsotopic",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "330.11504700"
      }
    },
    count {
      heavy-atom 23,
      atom-chiral 0,
      atom-chiral-def 0,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers -1
    }
  }
}