PC-Compounds ::= {
  {
    id {
      id cid 5022824
    },
    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
      },
      element {
        cl,
        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,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        4,
        5,
        5,
        6,
        7,
        7,
        8,
        9,
        9,
        9,
        10,
        11,
        11,
        11,
        12,
        14,
        14,
        15,
        15,
        16,
        17,
        17,
        18,
        18,
        20,
        20,
        21,
        21,
        22,
        22,
        23,
        24,
        24,
        25,
        25,
        27,
        27,
        28,
        28,
        30,
        30,
        31,
        31,
        32
      },
      aid2 {
        26,
        19,
        19,
        19,
        16,
        18,
        13,
        29,
        44,
        29,
        10,
        13,
        14,
        12,
        12,
        13,
        15,
        19,
        17,
        20,
        16,
        33,
        21,
        22,
        34,
        23,
        24,
        25,
        35,
        23,
        36,
        26,
        29,
        37,
        27,
        28,
        26,
        38,
        30,
        39,
        31,
        40,
        32,
        41,
        32,
        42,
        43
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      planar {
        left 11,
        ltop 12,
        lbottom 13,
        right 15,
        rtop 16,
        rbottom 33,
        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,
          38,
          39,
          40,
          41,
          42,
          43,
          44
        },
        conformers {
          {
            x {
              { 5135, 10, -3 },
              { 34594, 10, -4 },
              { 32382, 10, -4 },
              { 48562, 10, -4 },
              { 77173, 10, -4 },
              { 68951, 10, -4 },
              { 25369, 10, -4 },
              { 3403, 10, -3 },
              { 5135, 10, -3 },
              { 4326, 10, -3 },
              { 5635, 10, -3 },
              { 4635, 10, -3 },
              { 5944, 10, -3 },
              { 5135, 10, -3 },
              { 62228, 10, -4 },
              { 72173, 10, -4 },
              { 4269, 10, -3 },
              { 86955, 10, -4 },
              { 40472, 10, -4 },
              { 6001, 10, -3 },
              { 78864, 10, -4 },
              { 4269, 10, -3 },
              { 88, 10, -1 },
              { 94386, 10, -4 },
              { 6001, 10, -3 },
              { 5135, 10, -3 },
              { 92307, 10, -4 },
              { 103897, 10, -4 },
              { 3403, 10, -3 },
              { 99738, 10, -4 },
              { 111328, 10, -4 },
              { 109249, 10, -4 },
              { 59706, 10, -4 },
              { 3732, 10, -3 },
              { 6538, 10, -3 },
              { 77575, 10, -4 },
              { 93369, 10, -4 },
              { 6538, 10, -3 },
              { 8641, 10, -3 },
              { 105186, 10, -4 },
              { 98449, 10, -4 },
              { 117225, 10, -4 },
              { 113857, 10, -4 },
              { 2, 10, 0 }
            },
            y {
              { -35784, 10, -4 },
              { 35784, 10, -4 },
              { 21816, 10, -4 },
              { 33572, 10, -4 },
              { 17989, 10, -4 },
              { 7003, 10, -4 },
              { -20784, 10, -4 },
              { -35784, 10, -4 },
              { 4216, 10, -4 },
              { 10094, 10, -4 },
              { 19604, 10, -4 },
              { 19604, 10, -4 },
              { 10094, 10, -4 },
              { -5784, 10, -4 },
              { 27694, 10, -4 },
              { 26649, 10, -4 },
              { -10784, 10, -4 },
              { 20068, 10, -4 },
              { 27694, 10, -4 },
              { -10784, 10, -4 },
              { 3408, 10, -3 },
              { -20784, 10, -4 },
              { 30013, 10, -4 },
              { 13376, 10, -4 },
              { -20784, 10, -4 },
              { -25784, 10, -4 },
              { 3595, 10, -4 },
              { 16467, 10, -4 },
              { -25784, 10, -4 },
              { -3096, 10, -4 },
              { 9775, 10, -4 },
              { -6, 10, -4 },
              { 33358, 10, -4 },
              { -7684, 10, -4 },
              { -7684, 10, -4 },
              { 40145, 10, -4 },
              { 33113, 10, -4 },
              { -23884, 10, -4 },
              { 1679, 10, -4 },
              { 22531, 10, -4 },
              { -9161, 10, -4 },
              { 11691, 10, -4 },
              { -4155, 10, -4 },
              { -23884, 10, -4 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                crossed,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                5,
                5,
                11,
                14,
                14,
                16,
                17,
                18,
                20,
                21,
                22,
                24,
                24,
                25,
                27,
                28,
                30,
                31
              },
              aid2 {
                16,
                18,
                15,
                17,
                20,
                21,
                22,
                23,
                25,
                23,
                26,
                27,
                28,
                26,
                30,
                31,
                32,
                32
              }
            }
          }
        }
      }
    },
    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 { 81, 10, 1 }
      },
      {
        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 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 4
      },
      {
        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 '00000371C07B39800400000000000000000000000001220000003060
0000000000000001D000001F02080800000C0E81983030CC82000640A803A5F25800920C002527
001A8801266ED80C2632C5B79B867928E4CC11C8FD87BCC8F08E00004040000100000000808000
020000000000000000'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 "2-chloro-5-[5-oxo-4-[(5-phenyl-2-furyl)methylene]-3-(trifl
uoromethyl)pyrazol-1-yl]benzoic acid"
      },
      {
        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 "2-chloro-5-[5-oxo-4-[(5-phenyl-2-furanyl)methylidene]-3-(t
rifluoromethyl)-1-pyrazolyl]benzoic acid"
      },
      {
        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 "2-chloro-5-[5-oxo-4-[(5-phenylfuran-2-yl)methylidene]-3-(t
rifluoromethyl)pyrazol-1-yl]benzoic acid"
      },
      {
        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 "2-chloro-5-[5-oxo-4-[(5-phenylfuran-2-yl)methylidene]-3-(t
rifluoromethyl)pyrazol-1-yl]benzoic acid"
      },
      {
        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 "2-chloranyl-5-[5-oxidanylidene-4-[(5-phenylfuran-2-yl)meth
ylidene]-3-(trifluoromethyl)pyrazol-1-yl]benzoic acid"
      },
      {
        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 "2-chloro-5-[5-keto-4-[(5-phenyl-2-furyl)methylene]-3-(trif
luoromethyl)-2-pyrazolin-1-yl]benzoic acid"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "InChI=1S/C22H12ClF3N2O4/c23-17-8-6-13(10-15(17)21(30)31)28
-20(29)16(19(27-28)22(24,25)26)11-14-7-9-18(32-14)12-4-2-1-3-5-12/h1-11H,(H,30
,31)"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "RSLFQCNAOMQAIH-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 { 54, 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 "460.0437690"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "C22H12ClF3N2O4"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "460.8"
      },
      {
        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=C(C=C1)C2=CC=C(O2)C=C3C(=NN(C3=O)C4=CC(=C(C=C4)Cl)C(
=O)O)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 "C1=CC=C(C=C1)C2=CC=C(O2)C=C3C(=NN(C3=O)C4=CC(=C(C=C4)Cl)C(
=O)O)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 { 831, 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 "460.0437690"
      }
    },
    count {
      heavy-atom 32,
      atom-chiral 0,
      atom-chiral-def 0,
      atom-chiral-undef 0,
      bond-chiral 1,
      bond-chiral-def 0,
      bond-chiral-undef 1,
      isotope-atom 0,
      covalent-unit 1,
      tautomers -1
    }
  }
}