PC-Compounds ::= {
  {
    id {
      id cid 58560913
    },
    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
      },
      element {
        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,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        3,
        3,
        3,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        9,
        10,
        10,
        11,
        12,
        12,
        14,
        15,
        16,
        16,
        17,
        17,
        18,
        18,
        19,
        19,
        20,
        21,
        21,
        22,
        22,
        23,
        23,
        23,
        24,
        25,
        27,
        27,
        27
      },
      aid2 {
        14,
        39,
        26,
        9,
        11,
        15,
        8,
        9,
        13,
        18,
        32,
        13,
        15,
        26,
        43,
        44,
        10,
        11,
        12,
        14,
        16,
        28,
        13,
        29,
        17,
        30,
        19,
        31,
        20,
        26,
        21,
        22,
        20,
        33,
        34,
        24,
        35,
        25,
        36,
        24,
        25,
        27,
        37,
        38,
        40,
        41,
        42
      },
      order {
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        double,
        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
        },
        conformers {
          {
            x {
              { 10592, 10, -3 },
              { 12092, 10, -3 },
              { 80622, 10, -4 },
              { 90084, 10, -4 },
              { 54641, 10, -4 },
              { 63301, 10, -4 },
              { 13592, 10, -3 },
              { 9592, 10, -3 },
              { 80622, 10, -4 },
              { 10592, 10, -3 },
              { 90084, 10, -4 },
              { 71962, 10, -4 },
              { 63301, 10, -4 },
              { 11092, 10, -3 },
              { 71962, 10, -4 },
              { 11092, 10, -3 },
              { 12092, 10, -3 },
              { 45981, 10, -4 },
              { 12092, 10, -3 },
              { 12592, 10, -3 },
              { 45981, 10, -4 },
              { 3732, 10, -3 },
              { 2866, 10, -3 },
              { 3732, 10, -3 },
              { 2866, 10, -3 },
              { 12592, 10, -3 },
              { 2, 10, 0 },
              { 9201, 10, -3 },
              { 71962, 10, -4 },
              { 71962, 10, -4 },
              { 10782, 10, -3 },
              { 54641, 10, -4 },
              { 12402, 10, -3 },
              { 13212, 10, -3 },
              { 5135, 10, -3 },
              { 3732, 10, -3 },
              { 3732, 10, -3 },
              { 23291, 10, -4 },
              { 10902, 10, -3 },
              { 169, 10, -2 },
              { 14631, 10, -4 },
              { 231, 10, -2 },
              { 13902, 10, -3 },
              { 13902, 10, -3 }
            },
            y {
              { 933, 10, -3 },
              { 1799, 10, -3 },
              { -1299, 10, -3 },
              { 57, 10, -4 },
              { 201, 10, -3 },
              { -1299, 10, -3 },
              { 933, 10, -3 },
              { -799, 10, -3 },
              { -299, 10, -3 },
              { -799, 10, -3 },
              { -16038, 10, -4 },
              { 201, 10, -3 },
              { -299, 10, -3 },
              { 67, 10, -3 },
              { -1799, 10, -3 },
              { -16651, 10, -4 },
              { 67, 10, -3 },
              { -299, 10, -3 },
              { -16651, 10, -4 },
              { -799, 10, -3 },
              { -1299, 10, -3 },
              { 201, 10, -3 },
              { -1299, 10, -3 },
              { -1799, 10, -3 },
              { -299, 10, -3 },
              { 933, 10, -3 },
              { -1799, 10, -3 },
              { -21931, 10, -4 },
              { 821, 10, -3 },
              { -2419, 10, -3 },
              { -2202, 10, -3 },
              { 821, 10, -3 },
              { -2202, 10, -3 },
              { -799, 10, -3 },
              { -1609, 10, -3 },
              { 821, 10, -3 },
              { -2419, 10, -3 },
              { 11, 10, -3 },
              { 147, 10, -2 },
              { -12621, 10, -4 },
              { -2109, 10, -3 },
              { -2336, 10, -3 },
              { 147, 10, -2 },
              { 3961, 10, -4 }
            },
            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 {
                3,
                3,
                3,
                4,
                4,
                6,
                6,
                8,
                9,
                10,
                10,
                12,
                14,
                16,
                17,
                18,
                18,
                19,
                21,
                22,
                23,
                23
              },
              aid2 {
                9,
                11,
                15,
                8,
                9,
                13,
                15,
                11,
                12,
                14,
                16,
                13,
                17,
                19,
                20,
                21,
                22,
                20,
                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 { 525, 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 3
      },
      {
        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 '00000371E07BB0000000000000000000000000000001600000003C60
8000000000005801F400001E00100800000C0CC19F043FF69FCC1A00A8033777740082802D3532
A009D8213C7CD8886EF6C2DDD39475486EF013C8D9A7B8C9E09E08000200000800001000040000
100000000000000000'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 "2-hydroxy-3-[7-(4-methylanilino)imidazo[1,2-c]pyrimidin-2-
yl]benzamide"
      },
      {
        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 "2-hydroxy-3-[7-(4-methylanilino)-2-imidazo[1,2-c]pyrimidin
yl]benzamide"
      },
      {
        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 "2-hydroxy-3-[7-(4-methylanilino)imidazo[1,2-c]pyrimidin-2-
yl]benzamide"
      },
      {
        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 "2-hydroxy-3-[7-(4-methylanilino)imidazo[1,2-c]pyrimidin-2-
yl]benzamide"
      },
      {
        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-[7-[(4-methylphenyl)amino]imidazo[1,2-c]pyrimidin-2-yl]-
2-oxidanyl-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 "2-hydroxy-3-[7-(p-toluidino)imidazo[1,2-c]pyrimidin-2-yl]b
enzamide"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "InChI=1S/C20H17N5O2/c1-12-5-7-13(8-6-12)23-17-9-18-24-16(1
0-25(18)11-22-17)14-3-2-4-15(19(14)26)20(21)27/h2-11,23,26H,1H3,(H2,21,27)"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "ZZESZQVCNNNYFD-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 { 41, 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 "359.13822480"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "C20H17N5O2"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "359.4"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "CC1=CC=C(C=C1)NC2=CC3=NC(=CN3C=N2)C4=C(C(=CC=C4)C(=O)N)O"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "CC1=CC=C(C=C1)NC2=CC3=NC(=CN3C=N2)C4=C(C(=CC=C4)C(=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 "2021.10.14"
        },
        value fval { 106, 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 "359.13822480"
      }
    },
    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
    }
  }
}