PC-Compounds ::= {
  {
    id {
      id cid 10427712
    },
    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
      },
      element {
        o,
        o,
        n,
        n,
        n,
        n,
        n,
        n,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        3,
        4,
        4,
        5,
        5,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        10,
        11,
        11,
        12,
        12,
        13,
        13,
        15,
        15,
        16,
        16,
        17,
        17,
        18,
        18,
        20,
        21,
        22,
        22,
        23,
        23,
        24,
        25
      },
      aid2 {
        20,
        39,
        21,
        40,
        9,
        13,
        10,
        14,
        14,
        26,
        19,
        26,
        19,
        35,
        36,
        26,
        37,
        38,
        10,
        11,
        12,
        15,
        17,
        16,
        18,
        14,
        19,
        20,
        27,
        21,
        28,
        22,
        29,
        23,
        30,
        24,
        25,
        24,
        31,
        25,
        32,
        33,
        34
      },
      order {
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        double,
        double,
        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
        },
        conformers {
          {
            x {
              { 25369, 10, -4 },
              { 4269, 10, -3 },
              { 68671, 10, -4 },
              { 68671, 10, -4 },
              { 8627, 10, -3 },
              { 95331, 10, -4 },
              { 86155, 10, -4 },
              { 103972, 10, -4 },
              { 6001, 10, -3 },
              { 6001, 10, -3 },
              { 5135, 10, -3 },
              { 5135, 10, -3 },
              { 77331, 10, -4 },
              { 77331, 10, -4 },
              { 4269, 10, -3 },
              { 5135, 10, -3 },
              { 5135, 10, -3 },
              { 4269, 10, -3 },
              { 8627, 10, -3 },
              { 3403, 10, -3 },
              { 4269, 10, -3 },
              { 4269, 10, -3 },
              { 3403, 10, -3 },
              { 3403, 10, -3 },
              { 3403, 10, -3 },
              { 95331, 10, -4 },
              { 4269, 10, -3 },
              { 5672, 10, -3 },
              { 5672, 10, -3 },
              { 4269, 10, -3 },
              { 4269, 10, -3 },
              { 2866, 10, -3 },
              { 2866, 10, -3 },
              { 2866, 10, -3 },
              { 91488, 10, -4 },
              { 8075, 10, -3 },
              { 109353, 10, -4 },
              { 103948, 10, -4 },
              { 2, 10, 0 },
              { 3732, 10, -3 }
            },
            y {
              { -1155, 10, -3 },
              { 2845, 10, -3 },
              { -1655, 10, -3 },
              { 345, 10, -3 },
              { 3797, 10, -4 },
              { -11758, 10, -4 },
              { -26896, 10, -4 },
              { 3692, 10, -4 },
              { -1155, 10, -3 },
              { -155, 10, -3 },
              { -1655, 10, -3 },
              { 345, 10, -3 },
              { -1155, 10, -3 },
              { -155, 10, -3 },
              { -1155, 10, -3 },
              { 1345, 10, -3 },
              { -2655, 10, -3 },
              { -155, 10, -3 },
              { -16897, 10, -4 },
              { -1655, 10, -3 },
              { 1845, 10, -3 },
              { -3155, 10, -3 },
              { 345, 10, -3 },
              { -2655, 10, -3 },
              { 1345, 10, -3 },
              { -1342, 10, -4 },
              { -535, 10, -3 },
              { 1655, 10, -3 },
              { -2965, 10, -3 },
              { -775, 10, -3 },
              { -3775, 10, -3 },
              { 35, 10, -3 },
              { -2965, 10, -3 },
              { 1655, 10, -3 },
              { -30058, 10, -4 },
              { -29934, 10, -4 },
              { 612, 10, -4 },
              { 9891, 10, -4 },
              { -1465, 10, -3 },
              { 3155, 10, -3 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                3,
                3,
                4,
                4,
                5,
                5,
                6,
                6,
                9,
                11,
                11,
                12,
                12,
                13,
                13,
                15,
                16,
                17,
                18,
                20,
                21,
                22,
                23
              },
              aid2 {
                9,
                13,
                10,
                14,
                14,
                26,
                19,
                26,
                10,
                15,
                17,
                16,
                18,
                14,
                19,
                20,
                21,
                22,
                23,
                24,
                25,
                24,
                25
              }
            }
          }
        }
      }
    },
    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 { 483, 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 8
      },
      {
        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 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 "2021.10.14"
        },
        value binary '00000371C07BB0000000000000000000000000000000000000003C78
81000000000000B1FC00001E00100800000C0C819F0031F6BE481200A0032662640082802D2130
A0099820265C98886EE2C2D9539474086CC013C8D827B0D0F30E00000100000000000000020000
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 "3-[2,4-diamino-7-(3-hydroxyphenyl)pteridin-6-yl]phenol"
      },
      {
        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 "3-[2,4-diamino-7-(3-hydroxyphenyl)-6-pteridinyl]phenol"
      },
      {
        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 "3-[2,4-diamino-7-(3-hydroxyphenyl)pteridin-6-yl]phenol"
      },
      {
        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 "3-[2,4-diamino-7-(3-hydroxyphenyl)pteridin-6-yl]phenol"
      },
      {
        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 "3-[2,4-bis(azanyl)-7-(3-hydroxyphenyl)pteridin-6-yl]phenol"
      },
      {
        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 "3-[2,4-diamino-7-(3-hydroxyphenyl)pteridin-6-yl]phenol"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "InChI=1S/C18H14N6O2/c19-16-15-17(24-18(20)23-16)22-14(10-4
-2-6-12(26)8-10)13(21-15)9-3-1-5-11(25)7-9/h1-8,25-26H,(H4,19,20,22,23,24)"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "UJIAQDJKSXQLIT-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 { 17, 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 "346.11782371"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "C18H14N6O2"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "346.3"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "C1=CC(=CC(=C1)O)C2=NC3=C(N=C(N=C3N=C2C4=CC(=CC=C4)O)N)N"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "C1=CC(=CC(=C1)O)C2=NC3=C(N=C(N=C3N=C2C4=CC(=CC=C4)O)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 "2021.10.14"
        },
        value fval { 144, 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 "346.11782371"
      }
    },
    count {
      heavy-atom 26,
      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
    }
  }
}