PC-Compounds ::= {
  {
    id {
      id cid 67190528
    },
    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
      },
      element {
        f,
        f,
        f,
        o,
        o,
        o,
        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,
        h,
        h,
        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,
        6,
        7,
        7,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        11,
        11,
        12,
        13,
        14,
        14,
        15,
        15,
        16,
        16,
        17,
        17,
        18,
        18,
        19,
        19,
        20,
        20,
        21,
        22,
        22,
        23,
        23,
        24,
        24,
        25,
        26,
        26,
        27,
        30,
        30,
        30,
        31,
        31,
        31
      },
      aid2 {
        28,
        28,
        28,
        8,
        10,
        29,
        30,
        29,
        13,
        21,
        9,
        12,
        14,
        32,
        33,
        11,
        13,
        12,
        16,
        34,
        15,
        17,
        18,
        20,
        22,
        21,
        35,
        19,
        36,
        23,
        37,
        25,
        28,
        24,
        38,
        39,
        26,
        40,
        25,
        41,
        27,
        29,
        42,
        27,
        43,
        44,
        31,
        45,
        46,
        47,
        48,
        49
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        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
        },
        conformers {
          {
            x {
              { 109939, 10, -4 },
              { 119939, 10, -4 },
              { 109939, 10, -4 },
              { 64103, 10, -4 },
              { 2866, 10, -3 },
              { 2, 10, 0 },
              { 3732, 10, -3 },
              { 69939, 10, -4 },
              { 79939, 10, -4 },
              { 54641, 10, -4 },
              { 54641, 10, -4 },
              { 64103, 10, -4 },
              { 45981, 10, -4 },
              { 84939, 10, -4 },
              { 45981, 10, -4 },
              { 45981, 10, -4 },
              { 94939, 10, -4 },
              { 79939, 10, -4 },
              { 99939, 10, -4 },
              { 3732, 10, -3 },
              { 3732, 10, -3 },
              { 54641, 10, -4 },
              { 84939, 10, -4 },
              { 3732, 10, -3 },
              { 94939, 10, -4 },
              { 54641, 10, -4 },
              { 45981, 10, -4 },
              { 109939, 10, -4 },
              { 2866, 10, -3 },
              { 2, 10, 0 },
              { 2, 10, 0 },
              { 78863, 10, -4 },
              { 85765, 10, -4 },
              { 66029, 10, -4 },
              { 45981, 10, -4 },
              { 98039, 10, -4 },
              { 73739, 10, -4 },
              { 31951, 10, -4 },
              { 31951, 10, -4 },
              { 6001, 10, -3 },
              { 81839, 10, -4 },
              { 98039, 10, -4 },
              { 6001, 10, -3 },
              { 45981, 10, -4 },
              { 1788, 10, -3 },
              { 13894, 10, -4 },
              { 138, 10, -2 },
              { 2, 10, 0 },
              { 262, 10, -2 }
            },
            y {
              { 2616, 10, -3 },
              { 3616, 10, -3 },
              { 4616, 10, -3 },
              { 10792, 10, -4 },
              { -3116, 10, -3 },
              { -1616, 10, -3 },
              { 1384, 10, -3 },
              { 1884, 10, -3 },
              { 1884, 10, -3 },
              { 1384, 10, -3 },
              { 2384, 10, -3 },
              { 26887, 10, -4 },
              { 884, 10, -3 },
              { 275, 10, -2 },
              { -116, 10, -3 },
              { 2884, 10, -3 },
              { 275, 10, -2 },
              { 3616, 10, -3 },
              { 3616, 10, -3 },
              { -616, 10, -3 },
              { 2384, 10, -3 },
              { -616, 10, -3 },
              { 4482, 10, -3 },
              { -1616, 10, -3 },
              { 4482, 10, -3 },
              { -1616, 10, -3 },
              { -2116, 10, -3 },
              { 3616, 10, -3 },
              { -2116, 10, -3 },
              { -3616, 10, -3 },
              { -4616, 10, -3 },
              { 12734, 10, -4 },
              { 16719, 10, -4 },
              { 3278, 10, -3 },
              { 3504, 10, -3 },
              { 22131, 10, -4 },
              { 3616, 10, -3 },
              { -306, 10, -3 },
              { 2694, 10, -3 },
              { -306, 10, -3 },
              { 5019, 10, -3 },
              { 5019, 10, -3 },
              { -1926, 10, -3 },
              { -2736, 10, -3 },
              { -30334, 10, -4 },
              { -37237, 10, -4 },
              { -4616, 10, -3 },
              { -5236, 10, -3 },
              { -4616, 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,
                aromatic
              },
              aid1 {
                4,
                4,
                7,
                7,
                8,
                10,
                10,
                11,
                11,
                14,
                14,
                15,
                15,
                16,
                17,
                18,
                19,
                20,
                22,
                23,
                24,
                26
              },
              aid2 {
                8,
                10,
                13,
                21,
                12,
                11,
                13,
                12,
                16,
                17,
                18,
                20,
                22,
                21,
                19,
                23,
                25,
                24,
                26,
                25,
                27,
                27
              }
            }
          }
        }
      }
    },
    charge 0,
    props {
      {
        urn {
          label "Compound",
          name "Canonicalized",
          datatype uint,
          release "2019.01.04"
        },
        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 { 613, 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 7
      },
      {
        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 6
      },
      {
        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 '00000371E07A31800000000000000000000000000001200000003C60
8000000000005801FC00001F00000000000C0CE19E163E8ED2081440A803B4F74C048288203762
2008D821BF6CD80E26F2C4B5BB873928E4C011D8E987BCD9F39E00000200000000000000040000
000000000000000000'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 "ethyl
 3-[2-[[3-(trifluoromethyl)phenyl]methyl]furo[2,3-c]pyridin-7-yl]benzoate"
      },
      {
        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 "3-[2-[[3-(trifluoromethyl)phenyl]methyl]-7-furo[2,3-c]pyri
dinyl]benzoic acid ethyl ester"
      },
      {
        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 "ethyl
 3-[2-[[3-(trifluoromethyl)phenyl]methyl]furo[2,3-c]pyridin-7-yl]benzoate"
      },
      {
        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 "ethyl
 3-[2-[[3-(trifluoromethyl)phenyl]methyl]furo[2,3-c]pyridin-7-yl]benzoate"
      },
      {
        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 "ethyl
 3-[2-[[3-(trifluoromethyl)phenyl]methyl]furo[2,3-c]pyridin-7-yl]benzoate"
      },
      {
        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 "3-[2-[3-(trifluoromethyl)benzyl]furo[2,3-c]pyridin-7-yl]be
nzoic acid ethyl ester"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "InChI=1S/C24H18F3NO3/c1-2-30-23(29)18-7-4-6-16(13-18)21-22
-17(9-10-28-21)14-20(31-22)12-15-5-3-8-19(11-15)24(25,26)27/h3-11,13-14H,2,12H
2,1H3"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "MEJZSSKJKAFWRJ-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 { 6, 10, 0 }
      },
      {
        urn {
          label "Mass",
          name "Exact",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "425.12387792"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "C24H18F3NO3"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "425.4"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "CCOC(=O)C1=CC=CC(=C1)C2=NC=CC3=C2OC(=C3)CC4=CC(=CC=C4)C(F)
(F)F"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "CCOC(=O)C1=CC=CC(=C1)C2=NC=CC3=C2OC(=C3)CC4=CC(=CC=C4)C(F)
(F)F"
      },
      {
        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 { 523, 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 "425.12387792"
      }
    },
    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
    }
  }
}