PC-Compounds ::= {
  {
    id {
      id cid 264884
    },
    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
      },
      element {
        o,
        o,
        o,
        o,
        n,
        n,
        n,
        n,
        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,
        2,
        3,
        3,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        9,
        9,
        10,
        10,
        11,
        11,
        12,
        12,
        13,
        13,
        14,
        15,
        15,
        16,
        16,
        17,
        19,
        20,
        20,
        20,
        21,
        21,
        21
      },
      aid2 {
        9,
        12,
        10,
        29,
        11,
        30,
        13,
        32,
        9,
        14,
        15,
        14,
        19,
        18,
        20,
        21,
        18,
        19,
        10,
        22,
        11,
        23,
        12,
        24,
        13,
        25,
        26,
        27,
        16,
        17,
        28,
        17,
        18,
        31,
        33,
        34,
        35,
        36,
        37,
        38,
        39
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 9,
        above 1,
        top 5,
        bottom 10,
        below 22,
        parity any,
        type tetrahedral
      },
      tetrahedral {
        center 10,
        above 2,
        top 9,
        bottom 11,
        below 23,
        parity any,
        type tetrahedral
      },
      tetrahedral {
        center 11,
        above 3,
        top 10,
        bottom 12,
        below 24,
        parity any,
        type tetrahedral
      },
      tetrahedral {
        center 12,
        above 1,
        top 11,
        bottom 13,
        below 25,
        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,
          37,
          38,
          39
        },
        conformers {
          {
            x {
              { 44026, 10, -4 },
              { 67485, 10, -4 },
              { 67523, 10, -4 },
              { 53548, 10, -4 },
              { 46783, 10, -4 },
              { 2866, 10, -3 },
              { 2866, 10, -3 },
              { 2, 10, 0 },
              { 49889, 10, -4 },
              { 59405, 10, -4 },
              { 59422, 10, -4 },
              { 49917, 10, -4 },
              { 46844, 10, -4 },
              { 3732, 10, -3 },
              { 52619, 10, -4 },
              { 3732, 10, -3 },
              { 46783, 10, -4 },
              { 2866, 10, -3 },
              { 2, 10, 0 },
              { 2, 10, 0 },
              { 3732, 10, -3 },
              { 54266, 10, -4 },
              { 64934, 10, -4 },
              { 64942, 10, -4 },
              { 43795, 10, -4 },
              { 41364, 10, -4 },
              { 43035, 10, -4 },
              { 58819, 10, -4 },
              { 73154, 10, -4 },
              { 73182, 10, -4 },
              { 48709, 10, -4 },
              { 51642, 10, -4 },
              { 14631, 10, -4 },
              { 231, 10, -2 },
              { 14631, 10, -4 },
              { 169, 10, -2 },
              { 4042, 10, -3 },
              { 4269, 10, -3 },
              { 3422, 10, -3 }
            },
            y {
              { -9869, 10, -4 },
              { 105, 10, -3 },
              { -20706, 10, -4 },
              { -34884, 10, -4 },
              { 7737, 10, -4 },
              { 5784, 10, -4 },
              { 35784, 10, -4 },
              { 20784, 10, -4 },
              { -1768, 10, -4 },
              { -4842, 10, -4 },
              { -14842, 10, -4 },
              { -17949, 10, -4 },
              { -27464, 10, -4 },
              { 10784, 10, -4 },
              { 15784, 10, -4 },
              { 20784, 10, -4 },
              { 23832, 10, -4 },
              { 25784, 10, -4 },
              { 10784, 10, -4 },
              { 40784, 10, -4 },
              { 40784, 10, -4 },
              { 2623, 10, -4 },
              { -7647, 10, -4 },
              { -12018, 10, -4 },
              { -18929, 10, -4 },
              { -24563, 10, -4 },
              { -32357, 10, -4 },
              { 15784, 10, -4 },
              { -1462, 10, -4 },
              { -18174, 10, -4 },
              { 29725, 10, -4 },
              { -40784, 10, -4 },
              { 7684, 10, -4 },
              { 46154, 10, -4 },
              { 43884, 10, -4 },
              { 35415, 10, -4 },
              { 35415, 10, -4 },
              { 43884, 10, -4 },
              { 46154, 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,
                9,
                10,
                11,
                12,
                14,
                15,
                16,
                16
              },
              aid2 {
                14,
                15,
                14,
                19,
                18,
                19,
                5,
                2,
                3,
                13,
                16,
                17,
                17,
                18
              }
            }
          }
        }
      }
    },
    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 { 372, 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 7
      },
      {
        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 3
      },
      {
        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 3
      },
      {
        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 '00000371E073B8000000000000000000000000000001624000002C00
0000000000005801F800001E00000800000C14E19B063FB0DF0C1600A002326764008280293102
A009D8203864988B38C240C8C10E44084F0002D34020F030020800000000000000000000000000
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 "2-[4-(dimethylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydro
xymethyl)tetrahydrofuran-3,4-diol"
      },
      {
        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 "2-[4-(dimethylamino)-7-pyrrolo[2,3-d]pyrimidinyl]-5-(hydro
xymethyl)oxolane-3,4-diol"
      },
      {
        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 "2-[4-(dimethylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydro
xymethyl)oxolane-3,4-diol"
      },
      {
        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 "2-[4-(dimethylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydro
xymethyl)oxolane-3,4-diol"
      },
      {
        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 "2-[4-(dimethylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydro
xymethyl)oxolane-3,4-diol"
      },
      {
        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 "2-[4-(dimethylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-5-methyl
ol-tetrahydrofuran-3,4-diol"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "InChI=1S/C13H18N4O4/c1-16(2)11-7-3-4-17(12(7)15-6-14-11)13
-10(20)9(19)8(5-18)21-13/h3-4,6,8-10,13,18-20H,5H2,1-2H3"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "CYLYFNNDWSNWPM-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 { -5, 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 "294.13280507"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "C13H18N4O4"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "294.31"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "CN(C)C1=NC=NC2=C1C=CN2C3C(C(C(O3)CO)O)O"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "CN(C)C1=NC=NC2=C1C=CN2C3C(C(C(O3)CO)O)O"
      },
      {
        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 { 104, 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 "294.13280507"
      }
    },
    count {
      heavy-atom 21,
      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
    }
  }
}