PC-Compounds ::= {
  {
    id {
      id cid 395410
    },
    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
      },
      element {
        f,
        f,
        f,
        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,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        4,
        4,
        4,
        5,
        5,
        6,
        6,
        6,
        7,
        8,
        9,
        10,
        10,
        11,
        11,
        11,
        12,
        13,
        14,
        15,
        15,
        16,
        16,
        17,
        17,
        18,
        18,
        19,
        19,
        20,
        21,
        21,
        22,
        22,
        23,
        23,
        24,
        24,
        26,
        26,
        27,
        27,
        28,
        29,
        29,
        30,
        30,
        31
      },
      aid2 {
        32,
        32,
        32,
        8,
        9,
        10,
        8,
        12,
        9,
        18,
        34,
        25,
        13,
        14,
        12,
        15,
        13,
        14,
        16,
        17,
        25,
        33,
        19,
        35,
        21,
        22,
        20,
        36,
        23,
        24,
        20,
        37,
        38,
        29,
        40,
        30,
        41,
        26,
        39,
        27,
        42,
        28,
        32,
        28,
        43,
        44,
        31,
        45,
        31,
        46,
        47
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        triple,
        single,
        double,
        single,
        double,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        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
        },
        conformers {
          {
            x {
              { 70208, 10, -4 },
              { 57533, 10, -4 },
              { 51259, 10, -4 },
              { 50274, 10, -4 },
              { 45274, 10, -4 },
              { 53923, 10, -4 },
              { 69478, 10, -4 },
              { 53364, 10, -4 },
              { 57123, 10, -4 },
              { 40274, 10, -4 },
              { 70547, 10, -4 },
              { 37183, 10, -4 },
              { 63518, 10, -4 },
              { 67328, 10, -4 },
              { 33424, 10, -4 },
              { 80321, 10, -4 },
              { 27029, 10, -4 },
              { 60528, 10, -4 },
              { 23219, 10, -4 },
              { 2, 10, 0 },
              { 8704, 10, -3 },
              { 83374, 10, -4 },
              { 57328, 10, -4 },
              { 70333, 10, -4 },
              { 66498, 10, -4 },
              { 63933, 10, -4 },
              { 76938, 10, -4 },
              { 73738, 10, -4 },
              { 96814, 10, -4 },
              { 93148, 10, -4 },
              { 99867, 10, -4 },
              { 60733, 10, -4 },
              { 71459, 10, -4 },
              { 47844, 10, -4 },
              { 35408, 10, -4 },
              { 25182, 10, -4 },
              { 19088, 10, -4 },
              { 1394, 10, -3 },
              { 51249, 10, -4 },
              { 85147, 10, -4 },
              { 79208, 10, -4 },
              { 72317, 10, -4 },
              { 83017, 10, -4 },
              { 77833, 10, -4 },
              { 10098, 10, -3 },
              { 95041, 10, -4 },
              { 105927, 10, -4 }
            },
            y {
              { -39568, 10, -4 },
              { -45843, 10, -4 },
              { -33168, 10, -4 },
              { 14918, 10, -4 },
              { 30307, 10, -4 },
              { -2403, 10, -4 },
              { 45843, 10, -4 },
              { 24429, 10, -4 },
              { 7071, 10, -4 },
              { 14918, 10, -4 },
              { 19064, 10, -4 },
              { 24429, 10, -4 },
              { 26751, 10, -4 },
              { 9158, 10, -4 },
              { 7071, 10, -4 },
              { 21181, 10, -4 },
              { 26751, 10, -4 },
              { -9912, 10, -4 },
              { 9158, 10, -4 },
              { 19064, 10, -4 },
              { 13776, 10, -4 },
              { 30704, 10, -4 },
              { -19386, 10, -4 },
              { -7946, 10, -4 },
              { 36297, 10, -4 },
              { -26894, 10, -4 },
              { -15454, 10, -4 },
              { -24928, 10, -4 },
              { 15892, 10, -4 },
              { 3282, 10, -3 },
              { 25415, 10, -4 },
              { -36368, 10, -4 },
              { 4534, 10, -4 },
              { -3622, 10, -4 },
              { 1197, 10, -4 },
              { 3267, 10, -3 },
              { 4534, 10, -4 },
              { 20377, 10, -4 },
              { -20605, 10, -4 },
              { 7872, 10, -4 },
              { 35295, 10, -4 },
              { -2072, 10, -4 },
              { -14235, 10, -4 },
              { -29583, 10, -4 },
              { 11301, 10, -4 },
              { 38724, 10, -4 },
              { 26727, 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,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                4,
                4,
                4,
                5,
                5,
                8,
                9,
                10,
                10,
                11,
                11,
                12,
                15,
                16,
                16,
                17,
                18,
                18,
                19,
                21,
                22,
                23,
                24,
                26,
                27,
                29,
                30
              },
              aid2 {
                8,
                9,
                10,
                8,
                12,
                13,
                14,
                12,
                15,
                13,
                14,
                17,
                19,
                21,
                22,
                20,
                23,
                24,
                20,
                29,
                30,
                26,
                27,
                28,
                28,
                31,
                31
              }
            }
          }
        }
      }
    },
    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 { 697, 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 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 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 "2021.10.14"
        },
        value binary '00000371C07B81800000000000000000000000000001600000003C60
C100000000005801FC00001D00100000000C08811F1031F0BFCC1800B00726626400A2802D2112
A009982030749888E8E2C09991942008689002C8C82F1080C00E80000040000000200000008000
000040000000000000'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 "3-phenyl-1-[3-(trifluoromethyl)anilino]pyrido[1,2-a]benzim
idazole-4-carbonitrile"
      },
      {
        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 "3-phenyl-1-[3-(trifluoromethyl)anilino]-4-pyrido[1,2-a]ben
zimidazolecarbonitrile"
      },
      {
        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 "3-phenyl-1-[3-(trifluoromethyl)anilino]pyrido[1,2-a]benzim
idazole-4-carbonitrile"
      },
      {
        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 "3-phenyl-1-[3-(trifluoromethyl)anilino]pyrido[1,2-a]benzim
idazole-4-carbonitrile"
      },
      {
        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-phenyl-1-[[3-(trifluoromethyl)phenyl]amino]pyrido[1,2-a]
benzimidazole-4-carbonitrile"
      },
      {
        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 "3-phenyl-1-[3-(trifluoromethyl)anilino]pyrido[1,2-a]benzim
idazole-4-carbonitrile"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "InChI=1S/C25H15F3N4/c26-25(27,28)17-9-6-10-18(13-17)30-23-
14-19(16-7-2-1-3-8-16)20(15-29)24-31-21-11-4-5-12-22(21)32(23)24/h1-14,30H"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "FIHHQRUFLJZGCH-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 { 73, 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 "428.12488098"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "C25H15F3N4"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "428.4"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "C1=CC=C(C=C1)C2=C(C3=NC4=CC=CC=C4N3C(=C2)NC5=CC=CC(=C5)C(F
)(F)F)C#N"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "C1=CC=C(C=C1)C2=C(C3=NC4=CC=CC=C4N3C(=C2)NC5=CC=CC(=C5)C(F
)(F)F)C#N"
      },
      {
        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 { 531, 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 "428.12488098"
      }
    },
    count {
      heavy-atom 32,
      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
    }
  }
}