PC-Compounds ::= {
  {
    id {
      id cid 645373
    },
    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,
        42,
        43,
        44,
        45,
        46,
        47,
        48,
        49,
        50,
        51,
        52
      },
      element {
        o,
        o,
        o,
        n,
        n,
        n,
        n,
        n,
        c,
        c,
        c,
        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,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        11,
        11,
        11,
        14,
        14,
        14,
        16,
        16,
        16,
        17,
        17,
        18,
        18,
        18,
        20,
        20,
        20,
        21,
        21,
        22,
        22,
        23,
        23,
        24,
        24,
        25,
        25,
        26,
        27,
        27,
        27
      },
      aid2 {
        15,
        19,
        21,
        27,
        9,
        10,
        12,
        13,
        19,
        20,
        12,
        16,
        34,
        12,
        13,
        15,
        19,
        39,
        11,
        28,
        29,
        13,
        15,
        14,
        30,
        31,
        17,
        32,
        33,
        18,
        35,
        36,
        22,
        23,
        21,
        37,
        38,
        40,
        41,
        42,
        43,
        44,
        24,
        45,
        25,
        46,
        26,
        47,
        26,
        48,
        49,
        50,
        51,
        52
      },
      order {
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        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,
          42,
          43,
          44,
          45,
          46,
          47,
          48,
          49,
          50,
          51,
          52
        },
        conformers {
          {
            x {
              { 3732, 10, -3 },
              { 2, 10, 0 },
              { 101279, 10, -4 },
              { 55443, 10, -4 },
              { 3732, 10, -3 },
              { 71279, 10, -4 },
              { 55443, 10, -4 },
              { 2866, 10, -3 },
              { 5855, 10, -3 },
              { 45981, 10, -4 },
              { 68335, 10, -4 },
              { 61279, 10, -4 },
              { 45981, 10, -4 },
              { 71441, 10, -4 },
              { 3732, 10, -3 },
              { 76279, 10, -4 },
              { 81226, 10, -4 },
              { 86279, 10, -4 },
              { 2866, 10, -3 },
              { 3732, 10, -3 },
              { 91279, 10, -4 },
              { 87905, 10, -4 },
              { 84333, 10, -4 },
              { 9769, 10, -3 },
              { 94118, 10, -4 },
              { 100796, 10, -4 },
              { 106279, 10, -4 },
              { 58344, 10, -4 },
              { 52411, 10, -4 },
              { 6854, 10, -3 },
              { 74473, 10, -4 },
              { 71236, 10, -4 },
              { 65303, 10, -4 },
              { 74379, 10, -4 },
              { 70453, 10, -4 },
              { 77356, 10, -4 },
              { 92105, 10, -4 },
              { 85202, 10, -4 },
              { 23291, 10, -4 },
              { 3112, 10, -3 },
              { 3732, 10, -3 },
              { 4352, 10, -3 },
              { 85453, 10, -4 },
              { 92356, 10, -4 },
              { 85979, 10, -4 },
              { 80192, 10, -4 },
              { 10183, 10, -3 },
              { 96044, 10, -4 },
              { 106863, 10, -4 },
              { 10091, 10, -3 },
              { 109379, 10, -4 },
              { 111648, 10, -4 }
            },
            y {
              { 11616, 10, -4 },
              { -18384, 10, -4 },
              { -25705, 10, -4 },
              { -337, 10, -4 },
              { -18384, 10, -4 },
              { -8384, 10, -4 },
              { -16432, 10, -4 },
              { -3384, 10, -4 },
              { 9168, 10, -4 },
              { -3384, 10, -4 },
              { 1123, 10, -3 },
              { -8384, 10, -4 },
              { -13384, 10, -4 },
              { 20736, 10, -4 },
              { 1616, 10, -4 },
              { -17045, 10, -4 },
              { 22798, 10, -4 },
              { -17045, 10, -4 },
              { -13384, 10, -4 },
              { -28384, 10, -4 },
              { -25705, 10, -4 },
              { 15355, 10, -4 },
              { 32303, 10, -4 },
              { 17417, 10, -4 },
              { 34365, 10, -4 },
              { 26922, 10, -4 },
              { -34365, 10, -4 },
              { 15365, 10, -4 },
              { 10042, 10, -4 },
              { 5034, 10, -4 },
              { 10357, 10, -4 },
              { 26932, 10, -4 },
              { 21609, 10, -4 },
              { -3015, 10, -4 },
              { -19165, 10, -4 },
              { -2315, 10, -3 },
              { -14924, 10, -4 },
              { -10939, 10, -4 },
              { -284, 10, -4 },
              { -28384, 10, -4 },
              { -34584, 10, -4 },
              { -28384, 10, -4 },
              { -27825, 10, -4 },
              { -31811, 10, -4 },
              { 9462, 10, -4 },
              { 36918, 10, -4 },
              { 12802, 10, -4 },
              { 40258, 10, -4 },
              { 28201, 10, -4 },
              { -37465, 10, -4 },
              { -39734, 10, -4 },
              { -31265, 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,
                7,
                7,
                8,
                8,
                10,
                10,
                17,
                17,
                22,
                23,
                24,
                25
              },
              aid2 {
                10,
                12,
                13,
                19,
                12,
                13,
                15,
                19,
                13,
                15,
                22,
                23,
                24,
                25,
                26,
                26
              }
            }
          }
        }
      }
    },
    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 { 512, 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 5
      },
      {
        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 2
      },
      {
        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 9
      },
      {
        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 '00000371E07BB0000000000000000000000000000001600000003C40
0000000000005801C000001E00100000000C08E19E0633B097CC1400A8032772740082802D2710
A009D881A854C888682AC0D9309420882A9722C888671080800E00000000000000000000000000
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 "8-(3-methoxypropylamino)-3-methyl-7-(3-phenylpropyl)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 "8-(3-methoxypropylamino)-3-methyl-7-(3-phenylpropyl)purine
-2,6-dione"
      },
      {
        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 "8-(3-methoxypropylamino)-3-methyl-7-(3-phenylpropyl)purine
-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 "8-(3-methoxypropylamino)-3-methyl-7-(3-phenylpropyl)purine
-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 "8-(3-methoxypropylamino)-3-methyl-7-(3-phenylpropyl)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 "8-(3-methoxypropylamino)-3-methyl-7-(3-phenylpropyl)xanthi
ne"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "InChI=1S/C19H25N5O3/c1-23-16-15(17(25)22-19(23)26)24(18(21
-16)20-11-7-13-27-2)12-6-10-14-8-4-3-5-9-14/h3-5,8-9H,6-7,10-13H2,1-2H3,(H,20,
21)(H,22,25,26)"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "UMRGHGAXWBFUTG-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 { 22, 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 "371.19573968"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "C19H25N5O3"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "371.4"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "CN1C2=C(C(=O)NC1=O)N(C(=N2)NCCCOC)CCCC3=CC=CC=C3"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "CN1C2=C(C(=O)NC1=O)N(C(=N2)NCCCOC)CCCC3=CC=CC=C3"
      },
      {
        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 { 885, 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 "371.19573968"
      }
    },
    count {
      heavy-atom 27,
      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
    }
  }
}