PC-Compounds ::= {
  {
    id {
      id cid 9978724
    },
    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
      },
      element {
        f,
        f,
        f,
        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,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        7,
        8,
        8,
        8,
        9,
        9,
        10,
        11,
        11,
        13,
        13,
        14,
        15,
        15,
        15,
        16,
        16,
        16,
        17,
        17,
        18,
        19,
        19,
        20,
        20,
        21,
        22,
        22,
        23,
        23,
        24,
        25,
        25,
        26,
        26,
        27,
        27,
        28,
        28
      },
      aid2 {
        12,
        21,
        29,
        8,
        41,
        10,
        11,
        14,
        10,
        18,
        30,
        9,
        15,
        16,
        12,
        13,
        12,
        17,
        18,
        14,
        31,
        32,
        33,
        34,
        35,
        36,
        37,
        38,
        19,
        21,
        39,
        20,
        40,
        22,
        23,
        24,
        25,
        26,
        24,
        42,
        43,
        27,
        30,
        28,
        44,
        29,
        45,
        29,
        46
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        triple,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        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
        },
        conformers {
          {
            x {
              { 5135, 10, -3 },
              { 56116, 10, -4 },
              { 124611, 10, -4 },
              { 25369, 10, -4 },
              { 6001, 10, -3 },
              { 69473, 10, -4 },
              { 95721, 10, -4 },
              { 3403, 10, -3 },
              { 4269, 10, -3 },
              { 6001, 10, -3 },
              { 69473, 10, -4 },
              { 5135, 10, -3 },
              { 4269, 10, -3 },
              { 5135, 10, -3 },
              { 2903, 10, -3 },
              { 3903, 10, -3 },
              { 72579, 10, -4 },
              { 75309, 10, -4 },
              { 82364, 10, -4 },
              { 85471, 10, -4 },
              { 65901, 10, -4 },
              { 95256, 10, -4 },
              { 78792, 10, -4 },
              { 69007, 10, -4 },
              { 101934, 10, -4 },
              { 98363, 10, -4 },
              { 111719, 10, -4 },
              { 108148, 10, -4 },
              { 114826, 10, -4 },
              { 98828, 10, -4 },
              { 3732, 10, -3 },
              { 5135, 10, -3 },
              { 34399, 10, -4 },
              { 2593, 10, -3 },
              { 2366, 10, -3 },
              { 3366, 10, -3 },
              { 4213, 10, -3 },
              { 44399, 10, -4 },
              { 81509, 10, -4 },
              { 86505, 10, -4 },
              { 2, 10, 0 },
              { 80718, 10, -4 },
              { 64867, 10, -4 },
              { 94222, 10, -4 },
              { 11586, 10, -3 },
              { 110074, 10, -4 }
            },
            y {
              { -31375, 10, -4 },
              { 11559, 10, -4 },
              { 25994, 10, -4 },
              { -26375, 10, -4 },
              { -6375, 10, -4 },
              { -19422, 10, -4 },
              { -6646, 10, -4 },
              { -21375, 10, -4 },
              { -16375, 10, -4 },
              { -16375, 10, -4 },
              { -3327, 10, -4 },
              { -21375, 10, -4 },
              { -6375, 10, -4 },
              { -1375, 10, -4 },
              { -12714, 10, -4 },
              { -30035, 10, -4 },
              { 6178, 10, -4 },
              { -11375, 10, -4 },
              { 824, 10, -3 },
              { 17745, 10, -4 },
              { 13621, 10, -4 },
              { 19807, 10, -4 },
              { 25188, 10, -4 },
              { 23126, 10, -4 },
              { 12364, 10, -4 },
              { 29313, 10, -4 },
              { 14426, 10, -4 },
              { 31375, 10, -4 },
              { 23932, 10, -4 },
              { 2859, 10, -4 },
              { -3275, 10, -4 },
              { 4825, 10, -4 },
              { -9614, 10, -4 },
              { -7345, 10, -4 },
              { -15814, 10, -4 },
              { -33135, 10, -4 },
              { -35404, 10, -4 },
              { -26935, 10, -4 },
              { -11375, 10, -4 },
              { 3625, 10, -4 },
              { -23275, 10, -4 },
              { 31081, 10, -4 },
              { 27741, 10, -4 },
              { 33927, 10, -4 },
              { 9812, 10, -4 },
              { 37268, 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 {
                5,
                5,
                5,
                6,
                6,
                9,
                9,
                10,
                11,
                13,
                17,
                17,
                19,
                20,
                21,
                22,
                22,
                23,
                25,
                26,
                27,
                28
              },
              aid2 {
                10,
                11,
                14,
                10,
                18,
                12,
                13,
                12,
                18,
                14,
                19,
                21,
                20,
                23,
                24,
                25,
                26,
                24,
                27,
                28,
                29,
                29
              }
            }
          }
        }
      }
    },
    charge 0,
    props {
      {
        urn {
          label "Compound",
          name "Canonicalized",
          datatype uint,
          release "2010.07.16"
        },
        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 { 667, 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 "2021.05.07"
        },
        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 "2021.05.07"
        },
        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 "2021.05.07"
        },
        value ival 3
      },
      {
        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 '00000371E07B21800000000000000000000000000001600000003C60
8000000000005801F400001F00000800000C4CC19F0C3FB09F0C1A00B00736676400A2802D3112
A009D820387C9888EEE2C099919470086CC003C8D82F3080C00E80000200001000000000040000
200000000000000000'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 "5-fluoro-2-[4-fluoro-3-[8-fluoro-7-(1-hydroxy-1-methyl-eth
yl)imidazo[1,2-a]pyridin-3-yl]phenyl]benzonitrile"
      },
      {
        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 "5-fluoro-2-[4-fluoro-3-[8-fluoro-7-(2-hydroxypropan-2-yl)-
3-imidazo[1,2-a]pyridinyl]phenyl]benzonitrile"
      },
      {
        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 "5-fluoro-2-[4-fluoro-3-[8-fluoro-7-(2-hydroxypropan-2-yl)i
midazo[1,2-a]pyridin-3-yl]phenyl]benzonitrile"
      },
      {
        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 "5-fluoro-2-[4-fluoro-3-[8-fluoro-7-(2-hydroxypropan-2-yl)i
midazo[1,2-a]pyridin-3-yl]phenyl]benzonitrile"
      },
      {
        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 "5-fluoranyl-2-[4-fluoranyl-3-[8-fluoranyl-7-(2-oxidanylpro
pan-2-yl)imidazo[1,2-a]pyridin-3-yl]phenyl]benzenecarbonitrile"
      },
      {
        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 "5-fluoro-2-[4-fluoro-3-[8-fluoro-7-(1-hydroxy-1-methyl-eth
yl)imidazo[1,2-a]pyridin-3-yl]phenyl]benzonitrile"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "InChI=1S/C23H16F3N3O/c1-23(2,30)18-7-8-29-20(12-28-22(29)2
1(18)26)17-10-13(3-6-19(17)25)16-5-4-15(24)9-14(16)11-27/h3-10,12,30H,1-2H3"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "VLFITPUZJCLTFQ-UHFFFAOYSA-N"
      },
      {
        urn {
          label "Log P",
          name "XLogP3-AA",
          datatype double,
          version "3.0",
          source "sioc-ccbg.ac.cn",
          release "2021.05.07"
        },
        value fval { 48, 10, -1 }
      },
      {
        urn {
          label "Mass",
          name "Exact",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "407.12454663"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "C23H16F3N3O"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "407.4"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "CC(C)(C1=C(C2=NC=C(N2C=C1)C3=C(C=CC(=C3)C4=C(C=C(C=C4)F)C#
N)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 "CC(C)(C1=C(C2=NC=C(N2C=C1)C3=C(C=CC(=C3)C4=C(C=C(C=C4)F)C#
N)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 { 613, 10, -1 }
      },
      {
        urn {
          label "Weight",
          name "MonoIsotopic",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "407.12454663"
      }
    },
    count {
      heavy-atom 30,
      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
    }
  }
}