PC-Compounds ::= {
  {
    id {
      id cid 57490530
    },
    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,
        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
      }
    },
    bonds {
      aid1 {
        1,
        2,
        2,
        2,
        3,
        3,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        7,
        7,
        8,
        9,
        10,
        11,
        11,
        12,
        12,
        13,
        13,
        14,
        14,
        15,
        15,
        16,
        18,
        18,
        18,
        19,
        19,
        20,
        20,
        21,
        22,
        23,
        24,
        25,
        25,
        25
      },
      aid2 {
        24,
        7,
        8,
        11,
        8,
        10,
        9,
        17,
        14,
        17,
        32,
        17,
        21,
        9,
        10,
        12,
        15,
        26,
        13,
        27,
        16,
        28,
        16,
        29,
        19,
        20,
        21,
        30,
        31,
        22,
        23,
        24,
        22,
        33,
        23,
        34,
        37,
        35,
        36,
        25,
        38,
        39,
        40
      },
      order {
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        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
        },
        conformers {
          {
            x {
              { 78314, 10, -4 },
              { 3732, 10, -3 },
              { 46783, 10, -4 },
              { 59674, 10, -4 },
              { 72566, 10, -4 },
              { 56103, 10, -4 },
              { 46783, 10, -4 },
              { 3732, 10, -3 },
              { 49889, 10, -4 },
              { 52619, 10, -4 },
              { 2866, 10, -3 },
              { 2866, 10, -3 },
              { 2, 10, 0 },
              { 75673, 10, -4 },
              { 43211, 10, -4 },
              { 2, 10, 0 },
              { 62781, 10, -4 },
              { 81886, 10, -4 },
              { 68994, 10, -4 },
              { 85458, 10, -4 },
              { 46318, 10, -4 },
              { 72101, 10, -4 },
              { 88564, 10, -4 },
              { 84993, 10, -4 },
              { 94778, 10, -4 },
              { 58819, 10, -4 },
              { 2866, 10, -3 },
              { 2866, 10, -3 },
              { 14631, 10, -4 },
              { 37144, 10, -4 },
              { 14631, 10, -4 },
              { 76707, 10, -4 },
              { 62928, 10, -4 },
              { 89598, 10, -4 },
              { 6796, 10, -3 },
              { 94631, 10, -4 },
              { 42177, 10, -4 },
              { 96056, 10, -4 },
              { 100844, 10, -4 },
              { 93499, 10, -4 }
            },
            y {
              { 43323, 10, -4 },
              { -28323, 10, -4 },
              { -4137, 10, -3 },
              { -13708, 10, -4 },
              { -2141, 10, -4 },
              { 324, 10, -3 },
              { -25276, 10, -4 },
              { -38323, 10, -4 },
              { -1577, 10, -3 },
              { -33323, 10, -4 },
              { -23323, 10, -4 },
              { -43323, 10, -4 },
              { -28323, 10, -4 },
              { 7364, 10, -4 },
              { -8327, 10, -4 },
              { -38323, 10, -4 },
              { -4203, 10, -4 },
              { 26375, 10, -4 },
              { 14807, 10, -4 },
              { 9427, 10, -4 },
              { 1178, 10, -4 },
              { 24313, 10, -4 },
              { 18932, 10, -4 },
              { 3588, 10, -3 },
              { 37942, 10, -4 },
              { -33323, 10, -4 },
              { -17123, 10, -4 },
              { -49523, 10, -4 },
              { -25223, 10, -4 },
              { -9606, 10, -4 },
              { -41423, 10, -4 },
              { -6756, 10, -4 },
              { 13529, 10, -4 },
              { 4812, 10, -4 },
              { 28927, 10, -4 },
              { 2021, 10, -3 },
              { 5792, 10, -4 },
              { 31875, 10, -4 },
              { 39221, 10, -4 },
              { 44009, 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 {
                2,
                2,
                2,
                3,
                3,
                4,
                4,
                6,
                6,
                7,
                8,
                9,
                11,
                12,
                13,
                14,
                14,
                15,
                18,
                18,
                19,
                20
              },
              aid2 {
                7,
                8,
                11,
                8,
                10,
                9,
                17,
                17,
                21,
                10,
                12,
                15,
                13,
                16,
                16,
                19,
                20,
                21,
                22,
                23,
                22,
                23
              }
            }
          }
        }
      }
    },
    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 { 465, 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 1
      },
      {
        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 '00000371C07BA0000000000000000000000000000001600000003C58
8000000000005801FC00001E00100000000C0CC19F043FF09FCC1800A803B677640082802D3512
A009D8213874D88868F2C0DDD1942508689002C8C9A71889809E08000000000000001000000000
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 "1-[4-[(4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)amino]ph
enyl]ethanone"
      },
      {
        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 "1-[4-[[4-(3-imidazo[1,2-a]pyridinyl)-2-pyrimidinyl]amino]p
henyl]ethanone"
      },
      {
        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 "1-[4-[(4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)amino]ph
enyl]ethanone"
      },
      {
        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 "1-[4-[(4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)amino]ph
enyl]ethanone"
      },
      {
        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 "1-[4-[(4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)amino]ph
enyl]ethanone"
      },
      {
        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 "1-[4-[(4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)amino]ph
enyl]ethanone"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "InChI=1S/C19H15N5O/c1-13(25)14-5-7-15(8-6-14)22-19-20-10-9
-16(23-19)17-12-21-18-4-2-3-11-24(17)18/h2-12H,1H3,(H,20,22,23)"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "FVKOYDYAUFBKQE-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 { 33, 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 "329.12766012"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "C19H15N5O"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "329.4"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "CC(=O)C1=CC=C(C=C1)NC2=NC=CC(=N2)C3=CN=C4N3C=CC=C4"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "CC(=O)C1=CC=C(C=C1)NC2=NC=CC(=N2)C3=CN=C4N3C=CC=C4"
      },
      {
        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 { 722, 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 "329.12766012"
      }
    },
    count {
      heavy-atom 25,
      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
    }
  }
}