PC-Compounds ::= {
  {
    id {
      id cid 624
    },
    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
      },
      element {
        p,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        n,
        n,
        n,
        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,
        1,
        1,
        2,
        2,
        3,
        3,
        4,
        5,
        6,
        7,
        9,
        9,
        9,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        12,
        13,
        13,
        14,
        14,
        14,
        15,
        16,
        16,
        17,
        17,
        19,
        19
      },
      aid2 {
        4,
        6,
        7,
        8,
        13,
        15,
        12,
        28,
        16,
        18,
        33,
        34,
        15,
        17,
        18,
        18,
        20,
        20,
        31,
        32,
        13,
        14,
        21,
        16,
        22,
        15,
        23,
        24,
        25,
        26,
        27,
        19,
        29,
        20,
        30
      },
      order {
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 12,
        above 3,
        top 13,
        bottom 14,
        below 21,
        parity any,
        type tetrahedral
      },
      tetrahedral {
        center 13,
        above 2,
        top 12,
        bottom 16,
        below 22,
        parity any,
        type tetrahedral
      },
      tetrahedral {
        center 15,
        above 2,
        top 9,
        bottom 14,
        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
        },
        conformers {
          {
            x {
              { 63745, 10, -4 },
              { 45134, 10, -4 },
              { 26166, 10, -4 },
              { 57867, 10, -4 },
              { 54364, 10, -4 },
              { 69623, 10, -4 },
              { 71835, 10, -4 },
              { 55655, 10, -4 },
              { 37044, 10, -4 },
              { 45704, 10, -4 },
              { 37044, 10, -4 },
              { 32044, 10, -4 },
              { 42044, 10, -4 },
              { 28954, 10, -4 },
              { 37044, 10, -4 },
              { 47922, 10, -4 },
              { 28384, 10, -4 },
              { 45704, 10, -4 },
              { 28384, 10, -4 },
              { 37044, 10, -4 },
              { 2592, 10, -3 },
              { 48168, 10, -4 },
              { 25854, 10, -4 },
              { 2329, 10, -3 },
              { 42568, 10, -4 },
              { 42349, 10, -4 },
              { 49631, 10, -4 },
              { 2, 10, 0 },
              { 23014, 10, -4 },
              { 23014, 10, -4 },
              { 31674, 10, -4 },
              { 42413, 10, -4 },
              { 75789, 10, -4 },
              { 71187, 10, -4 }
            },
            y {
              { -32767, 10, -4 },
              { -8121, 10, -4 },
              { -25722, 10, -4 },
              { -24676, 10, -4 },
              { 7757, 10, -4 },
              { -40857, 10, -4 },
              { -26889, 10, -4 },
              { -38644, 10, -4 },
              { 7757, 10, -4 },
              { 22757, 10, -4 },
              { 37757, 10, -4 },
              { -17632, 10, -4 },
              { -17632, 10, -4 },
              { -8121, 10, -4 },
              { -2243, 10, -4 },
              { -25722, 10, -4 },
              { 12757, 10, -4 },
              { 12757, 10, -4 },
              { 22757, 10, -4 },
              { 27757, 10, -4 },
              { -16662, 10, -4 },
              { -16662, 10, -4 },
              { -2752, 10, -4 },
              { -10643, 10, -4 },
              { 572, 10, -4 },
              { -2844, 10, -3 },
              { -31682, 10, -4 },
              { -25074, 10, -4 },
              { 9657, 10, -4 },
              { 25857, 10, -4 },
              { 40857, 10, -4 },
              { 40857, 10, -4 },
              { -40209, 10, -4 },
              { -20723, 10, -4 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                wavy,
                wavy,
                wavy,
                aromatic,
                aromatic
              },
              aid1 {
                9,
                9,
                10,
                10,
                12,
                13,
                15,
                17,
                19
              },
              aid2 {
                17,
                18,
                18,
                20,
                3,
                16,
                9,
                19,
                20
              }
            }
          }
        }
      }
    },
    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 { 502, 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 7
      },
      {
        urn {
          label "Count",
          name "Hydrogen Bond Donor",
          datatype uint,
          implementation "E_NHDONORS",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.10.14"
        },
        value ival 4
      },
      {
        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 '00000371C07338020000000000000000000000000001200000002000
00000000000000000000001E00100820000814E18006010003400710A840226674808000010002
000800001800108110020080000E4000071602030000B030020000000000000000000000000000
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 "[5-(4-amino-2-oxo-pyrimidin-1-yl)-3-hydroxy-tetrahydrofura
n-2-yl]methyl dihydrogen phosphate"
      },
      {
        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 "[5-(4-amino-2-oxo-1-pyrimidinyl)-3-hydroxy-2-oxolanyl]meth
yl dihydrogen phosphate"
      },
      {
        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 "[5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]meth
yl dihydrogen phosphate"
      },
      {
        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 "[5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]meth
yl dihydrogen phosphate"
      },
      {
        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 "[5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-3-oxidanyl-ox
olan-2-yl]methyl dihydrogen phosphate"
      },
      {
        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 "[5-(4-amino-2-keto-pyrimidin-1-yl)-3-hydroxy-tetrahydrofur
an-2-yl]methyl dihydrogen phosphate"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "InChI=1S/C9H14N3O7P/c10-7-1-2-12(9(14)11-7)8-3-5(13)6(19-8
)4-18-20(15,16)17/h1-2,5-6,8,13H,3-4H2,(H2,10,11,14)(H2,15,16,17)"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "NCMVOABPESMRCP-UHFFFAOYSA-N"
      },
      {
        urn {
          label "Log P",
          name "XLogP3",
          datatype double,
          version "3.0",
          source "sioc-ccbg.ac.cn",
          release "2021.10.14"
        },
        value fval { -34, 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 "307.05693679"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "C9H14N3O7P"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "307.20"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "C1C(C(OC1N2C=CC(=NC2=O)N)COP(=O)(O)O)O"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "C1C(C(OC1N2C=CC(=NC2=O)N)COP(=O)(O)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 "2021.10.14"
        },
        value fval { 155, 10, 0 }
      },
      {
        urn {
          label "Weight",
          name "MonoIsotopic",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "307.05693679"
      }
    },
    count {
      heavy-atom 20,
      atom-chiral 3,
      atom-chiral-def 0,
      atom-chiral-undef 3,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers -1
    }
  }
}