PC-Compounds ::= {
  {
    id {
      id cid 300567
    },
    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
      },
      element {
        o,
        o,
        o,
        o,
        n,
        n,
        n,
        n,
        n,
        n,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        3,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        9,
        9,
        9,
        10,
        11,
        11,
        12,
        12,
        13,
        13,
        14,
        14,
        15,
        15,
        16,
        17,
        18,
        18,
        19,
        21
      },
      aid2 {
        11,
        14,
        12,
        29,
        13,
        30,
        15,
        33,
        11,
        16,
        17,
        16,
        21,
        17,
        31,
        32,
        20,
        21,
        20,
        35,
        36,
        22,
        12,
        23,
        13,
        24,
        14,
        25,
        15,
        26,
        27,
        28,
        18,
        19,
        19,
        20,
        22,
        34
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        triple,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 11,
        above 1,
        top 5,
        bottom 12,
        below 23,
        parity any,
        type tetrahedral
      },
      tetrahedral {
        center 12,
        above 2,
        top 11,
        bottom 13,
        below 24,
        parity any,
        type tetrahedral
      },
      tetrahedral {
        center 13,
        above 3,
        top 12,
        bottom 14,
        below 25,
        parity any,
        type tetrahedral
      },
      tetrahedral {
        center 14,
        above 1,
        top 13,
        bottom 15,
        below 26,
        parity any,
        type tetrahedral
      }
    },
    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
        },
        conformers {
          {
            x {
              { 59405, 10, -4 },
              { 34026, 10, -4 },
              { 46844, 10, -4 },
              { 66495, 10, -4 },
              { 46783, 10, -4 },
              { 2866, 10, -3 },
              { 62619, 10, -4 },
              { 2, 10, 0 },
              { 2866, 10, -3 },
              { 52996, 10, -4 },
              { 49889, 10, -4 },
              { 44026, 10, -4 },
              { 49917, 10, -4 },
              { 59422, 10, -4 },
              { 67523, 10, -4 },
              { 3732, 10, -3 },
              { 52619, 10, -4 },
              { 3732, 10, -3 },
              { 46783, 10, -4 },
              { 2866, 10, -3 },
              { 2, 10, 0 },
              { 49889, 10, -4 },
              { 54266, 10, -4 },
              { 41201, 10, -4 },
              { 54309, 10, -4 },
              { 64942, 10, -4 },
              { 73486, 10, -4 },
              { 70231, 10, -4 },
              { 30935, 10, -4 },
              { 51, 10, -1 },
              { 65719, 10, -4 },
              { 65719, 10, -4 },
              { 71517, 10, -4 },
              { 14631, 10, -4 },
              { 23291, 10, -4 },
              { 3403, 10, -3 }
            },
            y {
              { -9119, 10, -4 },
              { -14163, 10, -4 },
              { -31741, 10, -4 },
              { -3493, 10, -3 },
              { 346, 10, -3 },
              { 1507, 10, -4 },
              { 11508, 10, -4 },
              { 16508, 10, -4 },
              { 31508, 10, -4 },
              { 38565, 10, -4 },
              { -6045, 10, -4 },
              { -14145, 10, -4 },
              { -22225, 10, -4 },
              { -19119, 10, -4 },
              { -24983, 10, -4 },
              { 6507, 10, -4 },
              { 11508, 10, -4 },
              { 16508, 10, -4 },
              { 19555, 10, -4 },
              { 21508, 10, -4 },
              { 6507, 10, -4 },
              { 2906, 10, -3 },
              { -1653, 10, -4 },
              { -8626, 10, -4 },
              { -26602, 10, -4 },
              { -16294, 10, -4 },
              { -26681, 10, -4 },
              { -19405, 10, -4 },
              { -19537, 10, -4 },
              { -36342, 10, -4 },
              { 16877, 10, -4 },
              { 6138, 10, -4 },
              { -38565, 10, -4 },
              { 3407, 10, -4 },
              { 34608, 10, -4 },
              { 34608, 10, -4 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                wavy,
                wavy,
                wavy,
                wavy,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                5,
                5,
                6,
                6,
                8,
                8,
                11,
                12,
                13,
                14,
                16,
                17,
                18,
                18
              },
              aid2 {
                16,
                17,
                16,
                21,
                20,
                21,
                5,
                2,
                3,
                15,
                18,
                19,
                19,
                20
              }
            }
          }
        }
      }
    },
    charge 0,
    props {
      {
        urn {
          label "Compound",
          name "Canonicalized",
          datatype uint,
          release "2019.01.04"
        },
        value ival 1
      },
      {
        urn {
          label "Compound Complexity",
          datatype double,
          implementation "E_COMPLEXITY",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.05.07"
        },
        value fval { 472, 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 "2021.05.07"
        },
        value ival 9
      },
      {
        urn {
          label "Count",
          name "Hydrogen Bond Donor",
          datatype uint,
          implementation "E_NHDONORS",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.05.07"
        },
        value ival 5
      },
      {
        urn {
          label "Count",
          name "Rotatable Bond",
          datatype uint,
          implementation "E_NROTBONDS",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.05.07"
        },
        value ival 2
      },
      {
        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 "2021.05.07"
        },
        value binary '00000371C073B8000000000000000000000000000001624000002C00
0000000000005801F800001E00100800000C14E19B0605B0DF4C1600B00602616400A280293100
A001D8202844988BB84240C8C10E44084F0002D34028F030020880000000000000000000000000
000000000000000000'H
      },
      {
        urn {
          label "IUPAC Name",
          name "Allowed",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "4,6-diamino-7-[3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofu
ran-2-yl]pyrrolo[2,3-d]pyrimidine-5-carbonitrile"
      },
      {
        urn {
          label "IUPAC Name",
          name "CAS-like Style",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "4,6-diamino-7-[3,4-dihydroxy-5-(hydroxymethyl)-2-oxolanyl]
-5-pyrrolo[2,3-d]pyrimidinecarbonitrile"
      },
      {
        urn {
          label "IUPAC Name",
          name "Markup",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "4,6-diamino-7-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]
pyrrolo[2,3-d]pyrimidine-5-carbonitrile"
      },
      {
        urn {
          label "IUPAC Name",
          name "Preferred",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "4,6-diamino-7-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]
pyrrolo[2,3-d]pyrimidine-5-carbonitrile"
      },
      {
        urn {
          label "IUPAC Name",
          name "Systematic",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "4,6-bis(azanyl)-7-[5-(hydroxymethyl)-3,4-bis(oxidanyl)oxol
an-2-yl]pyrrolo[2,3-d]pyrimidine-5-carbonitrile"
      },
      {
        urn {
          label "IUPAC Name",
          name "Traditional",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "4,6-diamino-7-(3,4-dihydroxy-5-methylol-tetrahydrofuran-2-
yl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "InChI=1S/C12H14N6O4/c13-1-4-6-9(14)16-3-17-11(6)18(10(4)15
)12-8(21)7(20)5(2-19)22-12/h3,5,7-8,12,19-21H,2,15H2,(H2,14,16,17)"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "GPEPWIICLLUDAS-UHFFFAOYSA-N"
      },
      {
        urn {
          label "Log P",
          name "XLogP3-AA",
          datatype double,
          version "3.0",
          source "sioc-ccbg.ac.cn",
          release "2021.05.07"
        },
        value fval { -14, 10, -1 }
      },
      {
        urn {
          label "Mass",
          name "Exact",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "306.10765295"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "C12H14N6O4"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "306.28"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "C1=NC(=C2C(=C(N(C2=N1)C3C(C(C(O3)CO)O)O)N)C#N)N"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "C1=NC(=C2C(=C(N(C2=N1)C3C(C(C(O3)CO)O)O)N)C#N)N"
      },
      {
        urn {
          label "Topological",
          name "Polar Surface Area",
          datatype double,
          implementation "E_TPSA",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.05.07"
        },
        value fval { 177, 10, 0 }
      },
      {
        urn {
          label "Weight",
          name "MonoIsotopic",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "306.10765295"
      }
    },
    count {
      heavy-atom 22,
      atom-chiral 4,
      atom-chiral-def 0,
      atom-chiral-undef 4,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers -1
    }
  }
}