PC-Compounds ::= {
  {
    id {
      id cid 57123274
    },
    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
      },
      element {
        cl,
        cl,
        f,
        f,
        f,
        f,
        o,
        o,
        n,
        n,
        n,
        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
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        7,
        8,
        9,
        9,
        9,
        10,
        11,
        11,
        11,
        12,
        12,
        12,
        13,
        13,
        14,
        14,
        15,
        15,
        15,
        16,
        16,
        17,
        17,
        19,
        20,
        21,
        22,
        23,
        23,
        23,
        26,
        26,
        26
      },
      aid2 {
        18,
        21,
        20,
        24,
        24,
        24,
        12,
        17,
        25,
        10,
        16,
        26,
        13,
        25,
        38,
        39,
        15,
        25,
        27,
        14,
        18,
        19,
        20,
        23,
        28,
        29,
        18,
        24,
        19,
        21,
        30,
        22,
        22,
        34,
        31,
        32,
        33,
        35,
        36,
        37
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 12,
        above 7,
        top 15,
        bottom 25,
        below 27,
        parity any,
        type tetrahedral
      }
    },
    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
        },
        conformers {
          {
            x {
              { 21367, 10, -4 },
              { 38968, 10, -4 },
              { 21648, 10, -4 },
              { 22212, 10, -4 },
              { 3618, 10, -3 },
              { 2, 10, 0 },
              { 56288, 10, -4 },
              { 73609, 10, -4 },
              { 43968, 10, -4 },
              { 47058, 10, -4 },
              { 82269, 10, -4 },
              { 64949, 10, -4 },
              { 38968, 10, -4 },
              { 38968, 10, -4 },
              { 64949, 10, -4 },
              { 33968, 10, -4 },
              { 47628, 10, -4 },
              { 30878, 10, -4 },
              { 47628, 10, -4 },
              { 30308, 10, -4 },
              { 38968, 10, -4 },
              { 30308, 10, -4 },
              { 73609, 10, -4 },
              { 2809, 10, -3 },
              { 73609, 10, -4 },
              { 49846, 10, -4 },
              { 64949, 10, -4 },
              { 62828, 10, -4 },
              { 58843, 10, -4 },
              { 52998, 10, -4 },
              { 76709, 10, -4 },
              { 78978, 10, -4 },
              { 70509, 10, -4 },
              { 24938, 10, -4 },
              { 54862, 10, -4 },
              { 5349, 10, -3 },
              { 4483, 10, -3 },
              { 87639, 10, -4 },
              { 82269, 10, -4 }
            },
            y {
              { 7003, 10, -4 },
              { -35784, 10, -4 },
              { -5784, 10, -4 },
              { 35784, 10, -4 },
              { 33572, 10, -4 },
              { 21816, 10, -4 },
              { -25784, 10, -4 },
              { -35784, 10, -4 },
              { 19604, 10, -4 },
              { 10094, 10, -4 },
              { -20784, 10, -4 },
              { -20784, 10, -4 },
              { 4216, 10, -4 },
              { -5784, 10, -4 },
              { -10784, 10, -4 },
              { 19604, 10, -4 },
              { -20784, 10, -4 },
              { 10094, 10, -4 },
              { -10784, 10, -4 },
              { -10784, 10, -4 },
              { -25784, 10, -4 },
              { -20784, 10, -4 },
              { -5784, 10, -4 },
              { 27694, 10, -4 },
              { -25784, 10, -4 },
              { 27694, 10, -4 },
              { -26984, 10, -4 },
              { -4958, 10, -4 },
              { -11861, 10, -4 },
              { -7684, 10, -4 },
              { -11154, 10, -4 },
              { -2684, 10, -4 },
              { -415, 10, -4 },
              { -23884, 10, -4 },
              { 2405, 10, -3 },
              { 3271, 10, -3 },
              { 31338, 10, -4 },
              { -23884, 10, -4 },
              { -14584, 10, -4 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                wavy,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                9,
                9,
                10,
                12,
                13,
                14,
                14,
                16,
                17,
                17,
                20,
                21
              },
              aid2 {
                10,
                16,
                13,
                15,
                18,
                19,
                20,
                18,
                19,
                21,
                22,
                22
              }
            }
          }
        }
      }
    },
    charge 0,
    props {
      {
        urn {
          label "Compound",
          name "Canonicalized",
          datatype uint,
          release "2012.05.21"
        },
        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 { 514, 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 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 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 '00000371C07331C00600000000000000000000000001600000003000
0000000000000001C000001F02180000000C1EA19E3E328692480400AA0325725402920C0021A5
4010D8216E4F980E26B3C5F2DFC7BC28E4D81148E807B0C0B00E04000100000008000800020000
001000000000000000'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-[2-chloro-5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazo
l-3-yl]-4-fluoro-phenoxy]butanamide"
      },
      {
        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-[2-chloro-5-[4-chloro-1-methyl-5-(trifluoromethyl)-3-pyr
azolyl]-4-fluorophenoxy]butanamide"
      },
      {
        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-[2-chloro-5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazo
l-3-yl]-4-fluorophenoxy]butanamide"
      },
      {
        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-[2-chloro-5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazo
l-3-yl]-4-fluorophenoxy]butanamide"
      },
      {
        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-[2-chloranyl-5-[4-chloranyl-1-methyl-5-(trifluoromethyl)
pyrazol-3-yl]-4-fluoranyl-phenoxy]butanamide"
      },
      {
        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-[2-chloro-5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazo
l-3-yl]-4-fluoro-phenoxy]butyramide"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "InChI=1S/C15H13Cl2F4N3O2/c1-3-9(14(22)25)26-10-4-6(8(18)5-
7(10)16)12-11(17)13(15(19,20)21)24(2)23-12/h4-5,9H,3H2,1-2H3,(H2,22,25)"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "BCMVMLMWLNOVEF-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 { 4, 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 "413.0320947"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "C15H13Cl2F4N3O2"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "414.2"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "CCC(C(=O)N)OC1=C(C=C(C(=C1)C2=NN(C(=C2Cl)C(F)(F)F)C)F)Cl"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "CCC(C(=O)N)OC1=C(C=C(C(=C1)C2=NN(C(=C2Cl)C(F)(F)F)C)F)Cl"
      },
      {
        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 { 701, 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 "413.0320947"
      }
    },
    count {
      heavy-atom 26,
      atom-chiral 1,
      atom-chiral-def 0,
      atom-chiral-undef 1,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers -1
    }
  }
}