PC-Compounds ::= {
  {
    id {
      id cid 53451570
    },
    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
      },
      element {
        f,
        f,
        f,
        o,
        o,
        o,
        o,
        n,
        n,
        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
      },
      charge {
        {
          aid 6,
          value -1
        }
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        4,
        5,
        5,
        6,
        7,
        8,
        8,
        8,
        9,
        10,
        10,
        10,
        11,
        12,
        12,
        14,
        14,
        15,
        15,
        16,
        16,
        18,
        18,
        19,
        19,
        20,
        21,
        21,
        22,
        22,
        23,
        25,
        25,
        26,
        26,
        27
      },
      aid2 {
        17,
        17,
        17,
        13,
        23,
        27,
        24,
        24,
        9,
        12,
        13,
        11,
        11,
        13,
        15,
        17,
        14,
        16,
        18,
        28,
        21,
        29,
        19,
        30,
        20,
        24,
        20,
        31,
        32,
        22,
        33,
        23,
        34,
        25,
        26,
        35,
        27,
        36,
        37
      },
      order {
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single
      }
    },
    stereo {
      planar {
        left 10,
        ltop 11,
        lbottom 13,
        right 15,
        rtop 21,
        rbottom 29,
        parity any,
        type planar
      },
      planar {
        left 21,
        ltop 15,
        lbottom 33,
        right 22,
        rtop 23,
        rbottom 34,
        parity any,
        type planar
      }
    },
    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
        },
        conformers {
          {
            x {
              { 43193, 10, -4 },
              { 29225, 10, -4 },
              { 27013, 10, -4 },
              { 63582, 10, -4 },
              { 89318, 10, -4 },
              { 2866, 10, -3 },
              { 2, 10, 0 },
              { 45981, 10, -4 },
              { 37891, 10, -4 },
              { 50981, 10, -4 },
              { 40981, 10, -4 },
              { 45981, 10, -4 },
              { 54071, 10, -4 },
              { 3732, 10, -3 },
              { 56859, 10, -4 },
              { 54641, 10, -4 },
              { 35103, 10, -4 },
              { 3732, 10, -3 },
              { 54641, 10, -4 },
              { 45981, 10, -4 },
              { 66804, 10, -4 },
              { 72682, 10, -4 },
              { 82627, 10, -4 },
              { 2866, 10, -3 },
              { 87627, 10, -4 },
              { 97408, 10, -4 },
              { 98454, 10, -4 },
              { 31951, 10, -4 },
              { 54337, 10, -4 },
              { 6001, 10, -3 },
              { 6001, 10, -3 },
              { 45981, 10, -4 },
              { 69326, 10, -4 },
              { 7016, 10, -3 },
              { 85105, 10, -4 },
              { 102016, 10, -4 },
              { 103823, 10, -4 }
            },
            y {
              { 30902, 10, -4 },
              { 33114, 10, -4 },
              { 19146, 10, -4 },
              { 4333, 10, -4 },
              { 38455, 10, -4 },
              { -38455, 10, -4 },
              { -23455, 10, -4 },
              { 1545, 10, -4 },
              { 7423, 10, -4 },
              { 16934, 10, -4 },
              { 16934, 10, -4 },
              { -8455, 10, -4 },
              { 7423, 10, -4 },
              { -13455, 10, -4 },
              { 25024, 10, -4 },
              { -13455, 10, -4 },
              { 25024, 10, -4 },
              { -23455, 10, -4 },
              { -23455, 10, -4 },
              { -28455, 10, -4 },
              { 23978, 10, -4 },
              { 32069, 10, -4 },
              { 31023, 10, -4 },
              { -28455, 10, -4 },
              { 22363, 10, -4 },
              { 24442, 10, -4 },
              { 34388, 10, -4 },
              { -10355, 10, -4 },
              { 30688, 10, -4 },
              { -10355, 10, -4 },
              { -26555, 10, -4 },
              { -34655, 10, -4 },
              { 18314, 10, -4 },
              { 37733, 10, -4 },
              { 16699, 10, -4 },
              { 20294, 10, -4 },
              { 37488, 10, -4 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                crossed,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                crossed,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                5,
                5,
                10,
                12,
                12,
                14,
                16,
                18,
                19,
                21,
                23,
                25,
                26
              },
              aid2 {
                23,
                27,
                15,
                14,
                16,
                18,
                19,
                20,
                20,
                22,
                25,
                26,
                27
              }
            }
          }
        }
      }
    },
    charge -1,
    props {
      {
        urn {
          label "Compound",
          name "Canonicalized",
          datatype uint,
          release "2011.09.13"
        },
        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 { 694, 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 8
      },
      {
        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 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 '00000371C07B39800000000000000000000000000001220000003000
0000000000000001C000001F00080000000C0CA1981230CC82000440A803ADF2D800920C002522
001A8801266CD80C2632C4B59B863928E4CC11C8E987BCC8208E00000040000000000000008000
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 "3-[4-[3-(2-furyl)prop-2-enylidene]-5-oxo-3-(trifluoromethy
l)pyrazol-1-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-[4-[3-(2-furanyl)prop-2-enylidene]-5-oxo-3-(trifluoromet
hyl)-1-pyrazolyl]benzoate"
      },
      {
        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 "3-[4-[3-(furan-2-yl)prop-2-enylidene]-5-oxo-3-(trifluorome
thyl)pyrazol-1-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 "3-[4-[3-(furan-2-yl)prop-2-enylidene]-5-oxo-3-(trifluorome
thyl)pyrazol-1-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 "3-[4-[3-(furan-2-yl)prop-2-enylidene]-5-oxidanylidene-3-(t
rifluoromethyl)pyrazol-1-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-[4-[3-(2-furyl)prop-2-enylidene]-5-keto-3-(trifluorometh
yl)-2-pyrazolin-1-yl]benzoate"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "InChI=1S/C18H11F3N2O4/c19-18(20,21)15-14(8-2-6-13-7-3-9-27
-13)16(24)23(22-15)12-5-1-4-11(10-12)17(25)26/h1-10H,(H,25,26)/p-1"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "KGQOXNCSLLHZTQ-UHFFFAOYSA-M"
      },
      {
        urn {
          label "Log P",
          name "XLogP3-AA",
          datatype double,
          version "3.0",
          source "sioc-ccbg.ac.cn",
          release "2021.05.07"
        },
        value fval { 44, 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 "375.05926629"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "C18H10F3N2O4-"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "375.3"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "C1=CC(=CC(=C1)N2C(=O)C(=CC=CC3=CC=CO3)C(=N2)C(F)(F)F)C(=O)
[O-]"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "C1=CC(=CC(=C1)N2C(=O)C(=CC=CC3=CC=CO3)C(=N2)C(F)(F)F)C(=O)
[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 { 859, 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 "375.05926629"
      }
    },
    count {
      heavy-atom 27,
      atom-chiral 0,
      atom-chiral-def 0,
      atom-chiral-undef 0,
      bond-chiral 2,
      bond-chiral-def 0,
      bond-chiral-undef 2,
      isotope-atom 0,
      covalent-unit 1,
      tautomers -1
    }
  }
}