PC-Compounds ::= {
  {
    id {
      id cid 68023379
    },
    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
      },
      element {
        o,
        o,
        o,
        o,
        n,
        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,
        2,
        2,
        3,
        3,
        4,
        5,
        5,
        5,
        6,
        6,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        11,
        11,
        11,
        12,
        13,
        13,
        15,
        16,
        16,
        16
      },
      aid2 {
        10,
        12,
        9,
        25,
        13,
        16,
        14,
        12,
        14,
        15,
        14,
        17,
        15,
        17,
        17,
        30,
        31,
        10,
        11,
        18,
        13,
        19,
        12,
        20,
        21,
        22,
        23,
        24,
        26,
        27,
        28,
        29
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 9,
        above 2,
        top 10,
        bottom 11,
        below 18,
        parity any,
        type tetrahedral
      },
      tetrahedral {
        center 10,
        above 1,
        top 9,
        bottom 13,
        below 19,
        parity any,
        type tetrahedral
      },
      tetrahedral {
        center 12,
        above 1,
        top 5,
        bottom 11,
        below 22,
        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
        },
        conformers {
          {
            x {
              { 38611, 10, -4 },
              { 57579, 10, -4 },
              { 25878, 10, -4 },
              { 2938, 10, -3 },
              { 46701, 10, -4 },
              { 38041, 10, -4 },
              { 55361, 10, -4 },
              { 46701, 10, -4 },
              { 51701, 10, -4 },
              { 41701, 10, -4 },
              { 54791, 10, -4 },
              { 46701, 10, -4 },
              { 35823, 10, -4 },
              { 38041, 10, -4 },
              { 55361, 10, -4 },
              { 2, 10, 0 },
              { 46701, 10, -4 },
              { 57825, 10, -4 },
              { 35577, 10, -4 },
              { 57891, 10, -4 },
              { 60455, 10, -4 },
              { 52225, 10, -4 },
              { 41396, 10, -4 },
              { 34114, 10, -4 },
              { 63745, 10, -4 },
              { 6073, 10, -3 },
              { 25016, 10, -4 },
              { 16356, 10, -4 },
              { 14984, 10, -4 },
              { 5207, 10, -3 },
              { 41332, 10, -4 }
            },
            y {
              { 12166, 10, -4 },
              { 29767, 10, -4 },
              { 28722, 10, -4 },
              { -3712, 10, -4 },
              { -3712, 10, -4 },
              { -18712, 10, -4 },
              { -18712, 10, -4 },
              { -33712, 10, -4 },
              { 21677, 10, -4 },
              { 21677, 10, -4 },
              { 12166, 10, -4 },
              { 6288, 10, -4 },
              { 29767, 10, -4 },
              { -8712, 10, -4 },
              { -8712, 10, -4 },
              { 36812, 10, -4 },
              { -23712, 10, -4 },
              { 20707, 10, -4 },
              { 20707, 10, -4 },
              { 6797, 10, -4 },
              { 14688, 10, -4 },
              { 3474, 10, -4 },
              { 32485, 10, -4 },
              { 35727, 10, -4 },
              { 29119, 10, -4 },
              { -5612, 10, -4 },
              { 40456, 10, -4 },
              { 41828, 10, -4 },
              { 33168, 10, -4 },
              { -36812, 10, -4 },
              { -36812, 10, -4 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                wavy,
                wavy,
                wavy
              },
              aid1 {
                5,
                5,
                6,
                6,
                7,
                7,
                9,
                10,
                12
              },
              aid2 {
                14,
                15,
                14,
                17,
                15,
                17,
                2,
                13,
                5
              }
            }
          }
        }
      }
    },
    charge 0,
    props {
      {
        urn {
          label "Compound",
          name "Canonicalized",
          datatype uint,
          release "2012.11.26"
        },
        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 { 37, 10, 1 }
      },
      {
        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 4
      },
      {
        urn {
          label "Count",
          name "Hydrogen Bond Donor",
          datatype uint,
          implementation "E_NHDONORS",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.05.07"
        },
        value ival 2
      },
      {
        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 '00000371C073B8000000000000000000000000000001200000002000
00000000000000000000001E00100800000814E180060300034006002800000134000000010000
000100000800008110020088000E4000070602030000B0300A0000000000000000000000000000
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-amino-1-[4-hydroxy-5-(methoxymethyl)tetrahydrofuran-2-yl
]-1,3,5-triazin-2-one"
      },
      {
        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-amino-1-[4-hydroxy-5-(methoxymethyl)-2-oxolanyl]-1,3,5-t
riazin-2-one"
      },
      {
        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-amino-1-[4-hydroxy-5-(methoxymethyl)oxolan-2-yl]-1,3,5-t
riazin-2-one"
      },
      {
        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-amino-1-[4-hydroxy-5-(methoxymethyl)oxolan-2-yl]-1,3,5-t
riazin-2-one"
      },
      {
        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-azanyl-1-[5-(methoxymethyl)-4-oxidanyl-oxolan-2-yl]-1,3,
5-triazin-2-one"
      },
      {
        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-amino-1-[4-hydroxy-5-(methoxymethyl)tetrahydrofuran-2-yl
]-s-triazin-2-one"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "InChI=1S/C9H14N4O4/c1-16-3-6-5(14)2-7(17-6)13-4-11-8(10)12
-9(13)15/h4-7,14H,2-3H2,1H3,(H2,10,12,15)"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "SYPICOXUTAYNIG-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 { -16, 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 "242.10150494"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "C9H14N4O4"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "242.23"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "COCC1C(CC(O1)N2C=NC(=NC2=O)N)O"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "COCC1C(CC(O1)N2C=NC(=NC2=O)N)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 { 11, 10, 1 }
      },
      {
        urn {
          label "Weight",
          name "MonoIsotopic",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "242.10150494"
      }
    },
    count {
      heavy-atom 17,
      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
    }
  }
}