PC-Compounds ::= {
  {
    id {
      id cid 57525862
    },
    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
      },
      element {
        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,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        4,
        5,
        6,
        6,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        10,
        10,
        11,
        11,
        12,
        12,
        12,
        13,
        13,
        14,
        15,
        15,
        17,
        17,
        18,
        18,
        19,
        20,
        20,
        21,
        21,
        22,
        23,
        23,
        23,
        24,
        25,
        26,
        26,
        27,
        28,
        31,
        31,
        31
      },
      aid2 {
        29,
        29,
        29,
        14,
        16,
        19,
        29,
        30,
        31,
        11,
        12,
        14,
        27,
        30,
        28,
        30,
        13,
        17,
        15,
        32,
        33,
        16,
        18,
        16,
        20,
        21,
        22,
        34,
        19,
        35,
        22,
        24,
        36,
        25,
        37,
        38,
        24,
        25,
        26,
        39,
        40,
        27,
        28,
        41,
        42,
        43,
        44,
        45
      },
      order {
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        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
        },
        conformers {
          {
            x {
              { 2366, 10, -3 },
              { 2, 10, 0 },
              { 3366, 10, -3 },
              { 886, 10, -2 },
              { 7587, 10, -3 },
              { 3732, 10, -3 },
              { 144366, 10, -4 },
              { 72764, 10, -4 },
              { 131474, 10, -4 },
              { 127902, 10, -4 },
              { 63301, 10, -4 },
              { 7587, 10, -3 },
              { 63301, 10, -4 },
              { 786, 10, -2 },
              { 85655, 10, -4 },
              { 72764, 10, -4 },
              { 54641, 10, -4 },
              { 54641, 10, -4 },
              { 45981, 10, -4 },
              { 92334, 10, -4 },
              { 88762, 10, -4 },
              { 45981, 10, -4 },
              { 105225, 10, -4 },
              { 102119, 10, -4 },
              { 98547, 10, -4 },
              { 11501, 10, -3 },
              { 121689, 10, -4 },
              { 118117, 10, -4 },
              { 2866, 10, -3 },
              { 13458, 10, -3 },
              { 147472, 10, -4 },
              { 69732, 10, -4 },
              { 75664, 10, -4 },
              { 54641, 10, -4 },
              { 54641, 10, -4 },
              { 90407, 10, -4 },
              { 84621, 10, -4 },
              { 40611, 10, -4 },
              { 106259, 10, -4 },
              { 100473, 10, -4 },
              { 119763, 10, -4 },
              { 113976, 10, -4 },
              { 141579, 10, -4 },
              { 149398, 10, -4 },
              { 153365, 10, -4 }
            },
            y {
              { 2563, 10, -3 },
              { 1197, 10, -3 },
              { 831, 10, -3 },
              { 1197, 10, -3 },
              { 29523, 10, -4 },
              { 2197, 10, -3 },
              { -20018, 10, -4 },
              { 3923, 10, -4 },
              { -845, 10, -3 },
              { -25398, 10, -4 },
              { 697, 10, -3 },
              { -5582, 10, -4 },
              { 1697, 10, -3 },
              { 1197, 10, -3 },
              { -7644, 10, -4 },
              { 20018, 10, -4 },
              { 197, 10, -3 },
              { 2197, 10, -3 },
              { 1697, 10, -3 },
              { -201, 10, -4 },
              { -1715, 10, -3 },
              { 697, 10, -3 },
              { -11769, 10, -4 },
              { -2264, 10, -4 },
              { -19212, 10, -4 },
              { -13831, 10, -4 },
              { -6388, 10, -4 },
              { -23336, 10, -4 },
              { 1697, 10, -3 },
              { -17955, 10, -4 },
              { -29523, 10, -4 },
              { -6456, 10, -4 },
              { -11779, 10, -4 },
              { -423, 10, -3 },
              { 2817, 10, -3 },
              { 5692, 10, -4 },
              { -21764, 10, -4 },
              { 387, 10, -3 },
              { 2351, 10, -4 },
              { -25105, 10, -4 },
              { -495, 10, -4 },
              { -27951, 10, -4 },
              { -31449, 10, -4 },
              { -35416, 10, -4 },
              { -27597, 10, -4 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                9,
                9,
                10,
                10,
                11,
                11,
                13,
                15,
                15,
                17,
                18,
                19,
                20,
                21,
                23,
                23,
                26,
                26
              },
              aid2 {
                27,
                30,
                28,
                30,
                13,
                17,
                18,
                20,
                21,
                22,
                19,
                22,
                24,
                25,
                24,
                25,
                27,
                28
              }
            }
          }
        }
      }
    },
    charge 0,
    props {
      {
        urn {
          label "Compound",
          name "Canonicalized",
          datatype uint,
          release "2021.05.07"
        },
        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 { 661, 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 9
      },
      {
        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 0
      },
      {
        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 5
      },
      {
        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 '00000371C07B39800000000000000000000000000001600000003C60
8000000000005801D000001F00000000000C0CC19A163FD697081400A802B57774008288293522
A009D821AE6CD88C2EBAC4FDFB8435A86CC613C8E9E7BEDCF2CEC0400100000200008080020000
040000000000000000'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-[[4-(2-methoxypyrimidin-5-yl)phenyl]methyl]-5-(trifluoro
methoxy)indoline-2,3-dione"
      },
      {
        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-[[4-(2-methoxy-5-pyrimidinyl)phenyl]methyl]-5-(trifluoro
methoxy)indole-2,3-dione"
      },
      {
        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-[[4-(2-methoxypyrimidin-5-yl)phenyl]methyl]-5-(trifluoro
methoxy)indole-2,3-dione"
      },
      {
        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-[[4-(2-methoxypyrimidin-5-yl)phenyl]methyl]-5-(trifluoro
methoxy)indole-2,3-dione"
      },
      {
        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-[[4-(2-methoxypyrimidin-5-yl)phenyl]methyl]-5-(trifluoro
methyloxy)indole-2,3-dione"
      },
      {
        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-[4-(2-methoxypyrimidin-5-yl)benzyl]-5-(trifluoromethoxy)
isatin"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "InChI=1S/C21H14F3N3O4/c1-30-20-25-9-14(10-26-20)13-4-2-12(
3-5-13)11-27-17-7-6-15(31-21(22,23)24)8-16(17)18(28)19(27)29/h2-10H,11H2,1H3"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "URBNWVPUQVHHIN-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 { 38, 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 "429.09364042"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "C21H14F3N3O4"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "429.3"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "COC1=NC=C(C=N1)C2=CC=C(C=C2)CN3C4=C(C=C(C=C4)OC(F)(F)F)C(=
O)C3=O"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "COC1=NC=C(C=N1)C2=CC=C(C=C2)CN3C4=C(C=C(C=C4)OC(F)(F)F)C(=
O)C3=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 { 816, 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 "429.09364042"
      }
    },
    count {
      heavy-atom 31,
      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
    }
  }
}