PC-Compounds ::= {
  {
    id {
      id cid 69002997
    },
    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
      },
      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,
        c,
        c,
        h,
        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,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        7,
        7,
        8,
        8,
        8,
        9,
        11,
        11,
        12,
        13,
        13,
        14,
        14,
        15,
        15,
        16,
        17,
        17,
        18,
        18,
        19,
        19,
        20,
        20,
        21,
        22,
        22,
        22,
        23,
        24,
        25,
        26,
        28,
        28,
        28,
        29,
        29,
        29
      },
      aid2 {
        21,
        28,
        25,
        29,
        27,
        9,
        12,
        15,
        10,
        14,
        31,
        10,
        11,
        9,
        16,
        27,
        47,
        48,
        10,
        12,
        13,
        30,
        17,
        18,
        19,
        20,
        16,
        32,
        33,
        23,
        34,
        24,
        35,
        21,
        36,
        26,
        37,
        25,
        23,
        24,
        27,
        38,
        39,
        26,
        40,
        41,
        42,
        43,
        44,
        45,
        46
      },
      order {
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        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
        },
        conformers {
          {
            x {
              { 3732, 10, -3 },
              { 3732, 10, -3 },
              { 2, 10, 0 },
              { 80622, 10, -4 },
              { 71962, 10, -4 },
              { 63301, 10, -4 },
              { 90084, 10, -4 },
              { 2866, 10, -3 },
              { 80622, 10, -4 },
              { 71962, 10, -4 },
              { 63301, 10, -4 },
              { 71962, 10, -4 },
              { 54641, 10, -4 },
              { 63301, 10, -4 },
              { 90084, 10, -4 },
              { 9592, 10, -3 },
              { 45981, 10, -4 },
              { 54641, 10, -4 },
              { 54641, 10, -4 },
              { 63301, 10, -4 },
              { 45981, 10, -4 },
              { 3732, 10, -3 },
              { 3732, 10, -3 },
              { 45981, 10, -4 },
              { 45981, 10, -4 },
              { 54641, 10, -4 },
              { 2866, 10, -3 },
              { 2866, 10, -3 },
              { 3732, 10, -3 },
              { 71962, 10, -4 },
              { 77331, 10, -4 },
              { 9201, 10, -3 },
              { 10212, 10, -3 },
              { 45981, 10, -4 },
              { 6001, 10, -3 },
              { 54641, 10, -4 },
              { 68671, 10, -4 },
              { 31951, 10, -4 },
              { 45981, 10, -4 },
              { 54641, 10, -4 },
              { 2556, 10, -3 },
              { 23291, 10, -4 },
              { 3176, 10, -3 },
              { 3112, 10, -3 },
              { 3732, 10, -3 },
              { 4352, 10, -3 },
              { 23291, 10, -4 },
              { 3403, 10, -3 }
            },
            y {
              { -1405, 10, -3 },
              { -3405, 10, -3 },
              { 2595, 10, -3 },
              { 1095, 10, -3 },
              { -1405, 10, -3 },
              { 95, 10, -3 },
              { -2097, 10, -4 },
              { 4095, 10, -3 },
              { 95, 10, -3 },
              { -405, 10, -3 },
              { 1095, 10, -3 },
              { 1595, 10, -3 },
              { 1595, 10, -3 },
              { -1905, 10, -3 },
              { 13997, 10, -4 },
              { 595, 10, -3 },
              { 1095, 10, -3 },
              { 2595, 10, -3 },
              { -1405, 10, -3 },
              { -2905, 10, -3 },
              { -1905, 10, -3 },
              { 2595, 10, -3 },
              { 1595, 10, -3 },
              { 3095, 10, -3 },
              { -2905, 10, -3 },
              { -3405, 10, -3 },
              { 3095, 10, -3 },
              { -1905, 10, -3 },
              { -4405, 10, -3 },
              { 2215, 10, -3 },
              { -1715, 10, -3 },
              { 1989, 10, -3 },
              { 595, 10, -3 },
              { 475, 10, -3 },
              { 2905, 10, -3 },
              { -785, 10, -3 },
              { -3215, 10, -3 },
              { 1285, 10, -3 },
              { 3715, 10, -3 },
              { -4025, 10, -3 },
              { -13681, 10, -4 },
              { -2215, 10, -3 },
              { -24419, 10, -4 },
              { -4405, 10, -3 },
              { -5025, 10, -3 },
              { -4405, 10, -3 },
              { 4405, 10, -3 },
              { 4405, 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
              },
              aid1 {
                4,
                4,
                4,
                6,
                6,
                7,
                7,
                9,
                11,
                13,
                13,
                14,
                14,
                15,
                17,
                18,
                19,
                20,
                21,
                22,
                22,
                25
              },
              aid2 {
                9,
                12,
                15,
                10,
                11,
                9,
                16,
                10,
                12,
                17,
                18,
                19,
                20,
                16,
                23,
                24,
                21,
                26,
                25,
                23,
                24,
                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 { 556, 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 6
      },
      {
        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 6
      },
      {
        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 '00000371E07BB0000000000000000000000000000001600000003C60
8000000000005801F400001E00100000000C0CC19F063FF69FCC1C00A8033777740082882D3532
A009D8213EFCD88D6EF2C4BD9B94312A6ED01BCAE9A7B8D8C38E40400002000040008080000400
008000000000000000'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 "4-[8-(3,4-dimethoxyanilino)imidazo[1,2-a]pyrazin-6-yl]benz
amide"
      },
      {
        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 "4-[8-(3,4-dimethoxyanilino)-6-imidazo[1,2-a]pyrazinyl]benz
amide"
      },
      {
        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 "4-[8-(3,4-dimethoxyanilino)imidazo[1,2-a]pyrazin-6-yl]benz
amide"
      },
      {
        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 "4-[8-(3,4-dimethoxyanilino)imidazo[1,2-a]pyrazin-6-yl]benz
amide"
      },
      {
        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 "4-[8-[(3,4-dimethoxyphenyl)amino]imidazo[1,2-a]pyrazin-6-y
l]benzamide"
      },
      {
        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 "4-[8-(3,4-dimethoxyanilino)imidazo[1,2-a]pyrazin-6-yl]benz
amide"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "InChI=1S/C21H19N5O3/c1-28-17-8-7-15(11-18(17)29-2)24-20-21
-23-9-10-26(21)12-16(25-20)13-3-5-14(6-4-13)19(22)27/h3-12H,1-2H3,(H2,22,27)(H
,24,25)"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "WEXVCVLQLNOQME-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 { 3, 10, 0 }
      },
      {
        urn {
          label "Mass",
          name "Exact",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "389.14878949"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "C21H19N5O3"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "389.4"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "COC1=C(C=C(C=C1)NC2=NC(=CN3C2=NC=C3)C4=CC=C(C=C4)C(=O)N)OC"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "COC1=C(C=C(C=C1)NC2=NC(=CN3C2=NC=C3)C4=CC=C(C=C4)C(=O)N)OC"
      },
      {
        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 { 104, 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 "389.14878949"
      }
    },
    count {
      heavy-atom 29,
      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
    }
  }
}