PC-Compounds ::= {
  {
    id {
      id cid 53313035
    },
    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,
        53,
        54,
        55,
        56,
        57,
        58,
        59,
        60,
        61,
        62,
        63
      },
      element {
        s,
        f,
        f,
        f,
        o,
        o,
        o,
        o,
        n,
        n,
        n,
        c,
        c,
        c,
        c,
        c,
        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,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        3,
        4,
        5,
        5,
        6,
        7,
        7,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        12,
        13,
        14,
        14,
        14,
        15,
        15,
        15,
        16,
        17,
        17,
        18,
        18,
        18,
        19,
        19,
        20,
        20,
        21,
        21,
        22,
        22,
        22,
        23,
        23,
        25,
        26,
        26,
        27,
        28,
        28,
        28,
        29,
        30,
        30,
        31,
        31,
        32,
        33,
        33,
        33,
        34,
        35,
        35,
        35,
        36
      },
      aid2 {
        29,
        32,
        36,
        36,
        36,
        24,
        33,
        34,
        37,
        63,
        37,
        12,
        16,
        19,
        12,
        14,
        40,
        13,
        16,
        13,
        17,
        15,
        38,
        39,
        18,
        41,
        42,
        23,
        20,
        21,
        28,
        43,
        44,
        26,
        45,
        24,
        46,
        25,
        47,
        24,
        25,
        29,
        27,
        48,
        49,
        27,
        50,
        51,
        52,
        53,
        54,
        30,
        31,
        55,
        32,
        34,
        56,
        57,
        58,
        59,
        35,
        60,
        61,
        62,
        37
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        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,
          49,
          50,
          51,
          52,
          53,
          54,
          55,
          56,
          57,
          58,
          59,
          60,
          61,
          62,
          63
        },
        conformers {
          {
            x {
              { 83866, 10, -4 },
              { 42458, 10, -4 },
              { 46118, 10, -4 },
              { 56118, 10, -4 },
              { 67988, 10, -4 },
              { 100421, 10, -4 },
              { 68439, 10, -4 },
              { 59778, 10, -4 },
              { 2269, 10, -3 },
              { 35259, 10, -4 },
              { 32152, 10, -4 },
              { 32152, 10, -4 },
              { 37988, 10, -4 },
              { 2858, 10, -3 },
              { 31687, 10, -4 },
              { 2269, 10, -3 },
              { 47988, 10, -4 },
              { 25008, 10, -4 },
              { 1403, 10, -3 },
              { 52988, 10, -4 },
              { 52988, 10, -4 },
              { 67988, 10, -4 },
              { 1403, 10, -3 },
              { 62988, 10, -4 },
              { 62988, 10, -4 },
              { 5369, 10, -4 },
              { 5369, 10, -4 },
              { 28115, 10, -4 },
              { 77988, 10, -4 },
              { 83866, 10, -4 },
              { 93377, 10, -4 },
              { 93377, 10, -4 },
              { 62988, 10, -4 },
              { 101467, 10, -4 },
              { 110602, 10, -4 },
              { 51118, 10, -4 },
              { 59778, 10, -4 },
              { 23111, 10, -4 },
              { 24755, 10, -4 },
              { 41325, 10, -4 },
              { 37156, 10, -4 },
              { 35512, 10, -4 },
              { 19539, 10, -4 },
              { 21183, 10, -4 },
              { 1403, 10, -3 },
              { 49888, 10, -4 },
              { 49888, 10, -4 },
              { 1403, 10, -3 },
              { 66088, 10, -4 },
              { 0, 10, 0 },
              { 0, 10, 0 },
              { 34008, 10, -4 },
              { 30041, 10, -4 },
              { 22222, 10, -4 },
              { 8195, 10, -3 },
              { 98392, 10, -4 },
              { 57619, 10, -4 },
              { 59888, 10, -4 },
              { 68358, 10, -4 },
              { 113124, 10, -4 },
              { 116266, 10, -4 },
              { 10808, 10, -3 },
              { 73808, 10, -4 }
            },
            y {
              { 3944, 10, -3 },
              { 11234, 10, -3 },
              { 126001, 10, -4 },
              { 10868, 10, -3 },
              { 1403, 10, -3 },
              { 10527, 10, -4 },
              { 11734, 10, -3 },
              { 13234, 10, -3 },
              { 3635, 10, -3 },
              { 48903, 10, -4 },
              { 23303, 10, -4 },
              { 39397, 10, -4 },
              { 3135, 10, -3 },
              { 56346, 10, -4 },
              { 65851, 10, -4 },
              { 2635, 10, -3 },
              { 3135, 10, -3 },
              { 73294, 10, -4 },
              { 4135, 10, -3 },
              { 2269, 10, -3 },
              { 4001, 10, -3 },
              { 3135, 10, -3 },
              { 2135, 10, -3 },
              { 2269, 10, -3 },
              { 4001, 10, -3 },
              { 3635, 10, -3 },
              { 2635, 10, -3 },
              { 82799, 10, -4 },
              { 3135, 10, -3 },
              { 2326, 10, -3 },
              { 2635, 10, -3 },
              { 3635, 10, -3 },
              { 5369, 10, -4 },
              { 20472, 10, -4 },
              { 2454, 10, -3 },
              { 11734, 10, -3 },
              { 12234, 10, -3 },
              { 59266, 10, -4 },
              { 51467, 10, -4 },
              { 50181, 10, -4 },
              { 62931, 10, -4 },
              { 7073, 10, -3 },
              { 76214, 10, -4 },
              { 68415, 10, -4 },
              { 4755, 10, -3 },
              { 1732, 10, -3 },
              { 4538, 10, -3 },
              { 1515, 10, -3 },
              { 4538, 10, -3 },
              { 3945, 10, -3 },
              { 2325, 10, -3 },
              { 80873, 10, -4 },
              { 88692, 10, -4 },
              { 84725, 10, -4 },
              { 17363, 10, -4 },
              { 39994, 10, -4 },
              { 8469, 10, -4 },
              { 0, 10, 0 },
              { 2269, 10, -4 },
              { 18876, 10, -4 },
              { 27061, 10, -4 },
              { 30204, 10, -4 },
              { 12044, 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
              },
              aid1 {
                1,
                1,
                9,
                9,
                9,
                11,
                11,
                12,
                16,
                17,
                17,
                19,
                20,
                21,
                22,
                22,
                23,
                26,
                29,
                30,
                31
              },
              aid2 {
                29,
                32,
                12,
                16,
                19,
                13,
                16,
                13,
                23,
                20,
                21,
                26,
                24,
                25,
                24,
                25,
                27,
                27,
                30,
                31,
                32
              }
            }
          }
        }
      }
    },
    charge 0,
    props {
      {
        urn {
          label "Compound",
          name "Canonicalized",
          datatype uint,
          release "2011.06.29"
        },
        value ival 1
      },
      {
        urn {
          label "Compound Complexity",
          datatype double,
          implementation "E_COMPLEXITY",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.05.07"
        },
        value fval { 66, 10, 1 }
      },
      {
        urn {
          label "Count",
          name "Hydrogen Bond Acceptor",
          datatype uint,
          implementation "E_NHACCEPTORS",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.05.07"
        },
        value ival 10
      },
      {
        urn {
          label "Count",
          name "Hydrogen Bond Donor",
          datatype uint,
          implementation "E_NHDONORS",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.05.07"
        },
        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 "2021.05.07"
        },
        value ival 8
      },
      {
        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 "2021.05.07"
        },
        value binary '00000371E07B39804000000000000000000000000001624000003C40
0000000000005801FC00001F04100800000C0CC5DF16BFBF9FCC1E08AC03B6F76C008388AD353A
B049D8B93E7CD88C6EF2E4BD9B9431286CD013E8E9A7B8D8F28E40000100000800008000020000
100000000000000000'H
      },
      {
        urn {
          label "IUPAC Name",
          name "Allowed",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "1-[5-[4-[3-(butylamino)imidazo[1,2-a]pyridin-2-yl]-2-metho
xy-phenyl]-3-thienyl]ethanone;2,2,2-trifluoroacetic acid"
      },
      {
        urn {
          label "IUPAC Name",
          name "CAS-like Style",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "1-[5-[4-[3-(butylamino)-2-imidazo[1,2-a]pyridinyl]-2-metho
xyphenyl]-3-thiophenyl]ethanone;2,2,2-trifluoroacetic acid"
      },
      {
        urn {
          label "IUPAC Name",
          name "Markup",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "1-[5-[4-[3-(butylamino)imidazo[1,2-a]pyridin-2-yl]-2-metho
xyphenyl]thiophen-3-yl]ethanone;2,2,2-trifluoroacetic acid"
      },
      {
        urn {
          label "IUPAC Name",
          name "Preferred",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "1-[5-[4-[3-(butylamino)imidazo[1,2-a]pyridin-2-yl]-2-metho
xyphenyl]thiophen-3-yl]ethanone;2,2,2-trifluoroacetic acid"
      },
      {
        urn {
          label "IUPAC Name",
          name "Systematic",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "1-[5-[4-[3-(butylamino)imidazo[1,2-a]pyridin-2-yl]-2-metho
xy-phenyl]thiophen-3-yl]ethanone;2,2,2-tris(fluoranyl)ethanoic acid"
      },
      {
        urn {
          label "IUPAC Name",
          name "Traditional",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "1-[5-[4-[3-(butylamino)imidazo[1,2-a]pyridin-2-yl]-2-metho
xy-phenyl]-3-thienyl]ethanone;2,2,2-trifluoroacetic acid"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "InChI=1S/C24H25N3O2S.C2HF3O2/c1-4-5-11-25-24-23(26-22-8-6-
7-12-27(22)24)17-9-10-19(20(13-17)29-3)21-14-18(15-30-21)16(2)28;3-2(4,5)1(6)7
/h6-10,12-15,25H,4-5,11H2,1-3H3;(H,6,7)"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "YXISKIOPWVHWKL-UHFFFAOYSA-N"
      },
      {
        urn {
          label "Mass",
          name "Exact",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "533.15961198"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "C26H26F3N3O4S"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "533.6"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "CCCCNC1=C(N=C2N1C=CC=C2)C3=CC(=C(C=C3)C4=CC(=CS4)C(=O)C)OC
.C(=O)(C(F)(F)F)O"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "CCCCNC1=C(N=C2N1C=CC=C2)C3=CC(=C(C=C3)C4=CC(=CS4)C(=O)C)OC
.C(=O)(C(F)(F)F)O"
      },
      {
        urn {
          label "Topological",
          name "Polar Surface Area",
          datatype double,
          implementation "E_TPSA",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.05.07"
        },
        value fval { 121, 10, 0 }
      },
      {
        urn {
          label "Weight",
          name "MonoIsotopic",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "533.15961198"
      }
    },
    count {
      heavy-atom 37,
      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 2,
      tautomers -1
    }
  }
}