PC-Compounds ::= {
  {
    id {
      id cid 67944458
    },
    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
      },
      element {
        cl,
        cl,
        f,
        f,
        f,
        o,
        o,
        o,
        o,
        n,
        n,
        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
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        4,
        5,
        6,
        6,
        7,
        7,
        8,
        8,
        9,
        10,
        10,
        10,
        11,
        12,
        12,
        12,
        13,
        14,
        14,
        15,
        16,
        18,
        19,
        19,
        20,
        20,
        21,
        22,
        22,
        22,
        23,
        23,
        23,
        25
      },
      aid2 {
        16,
        19,
        18,
        25,
        25,
        15,
        19,
        17,
        25,
        24,
        36,
        24,
        11,
        17,
        22,
        13,
        13,
        14,
        18,
        16,
        15,
        26,
        20,
        17,
        21,
        23,
        24,
        21,
        27,
        28,
        29,
        30,
        31,
        32,
        33,
        34,
        35
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 19,
        above 2,
        top 6,
        bottom 23,
        below 24,
        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
        },
        conformers {
          {
            x {
              { 2, 10, 0 },
              { 64921, 10, -4 },
              { 2028, 10, -3 },
              { 24912, 10, -4 },
              { 40736, 10, -4 },
              { 54921, 10, -4 },
              { 26723, 10, -4 },
              { 63582, 10, -4 },
              { 46261, 10, -4 },
              { 42601, 10, -4 },
              { 45691, 10, -4 },
              { 37601, 10, -4 },
              { 37601, 10, -4 },
              { 46261, 10, -4 },
              { 46261, 10, -4 },
              { 29511, 10, -4 },
              { 32601, 10, -4 },
              { 2894, 10, -3 },
              { 54921, 10, -4 },
              { 37601, 10, -4 },
              { 2894, 10, -3 },
              { 48479, 10, -4 },
              { 44921, 10, -4 },
              { 54921, 10, -4 },
              { 3079, 10, -3 },
              { 5163, 10, -3 },
              { 37601, 10, -4 },
              { 23571, 10, -4 },
              { 53494, 10, -4 },
              { 52123, 10, -4 },
              { 43463, 10, -4 },
              { 44921, 10, -4 },
              { 38721, 10, -4 },
              { 44921, 10, -4 },
              { 24624, 10, -4 },
              { 63582, 10, -4 }
            },
            y {
              { 13036, 10, -4 },
              { -29752, 10, -4 },
              { 248, 10, -4 },
              { 50952, 10, -4 },
              { 43907, 10, -4 },
              { -19752, 10, -4 },
              { 33726, 10, -4 },
              { -44752, 10, -4 },
              { -44752, 10, -4 },
              { 25636, 10, -4 },
              { 16126, 10, -4 },
              { 248, 10, -4 },
              { 10248, 10, -4 },
              { -4752, 10, -4 },
              { -14752, 10, -4 },
              { 16126, 10, -4 },
              { 25636, 10, -4 },
              { -4752, 10, -4 },
              { -29752, 10, -4 },
              { -19752, 10, -4 },
              { -14752, 10, -4 },
              { 33726, 10, -4 },
              { -29752, 10, -4 },
              { -39752, 10, -4 },
              { 42862, 10, -4 },
              { -1652, 10, -4 },
              { -25952, 10, -4 },
              { -17852, 10, -4 },
              { 30082, 10, -4 },
              { 38742, 10, -4 },
              { 37371, 10, -4 },
              { -23552, 10, -4 },
              { -29752, 10, -4 },
              { -35952, 10, -4 },
              { 42214, 10, -4 },
              { -50952, 10, -4 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                wavy,
                aromatic
              },
              aid1 {
                10,
                10,
                11,
                12,
                12,
                13,
                14,
                15,
                16,
                18,
                19,
                20
              },
              aid2 {
                11,
                17,
                13,
                14,
                18,
                16,
                15,
                20,
                17,
                21,
                2,
                21
              }
            }
          }
        }
      }
    },
    charge 0,
    props {
      {
        urn {
          label "Compound",
          name "Canonicalized",
          datatype uint,
          release "2012.11.26"
        },
        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 { 493, 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 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 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 '00000371C07339800600000000000000000000000001600000003000
0000000000000001C000001F02080800000C0E819E3E328E92080600AA0324F24C02920C0021A4
4018D8216E4F984D26A3C5F1DFC6FC28E6C8194BE807B0C0B00E00000100000000000000020000
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 "2-chloro-2-[3-[4-chloro-5-(difluoromethoxy)-1-methyl-pyraz
ol-3-yl]-4-fluoro-phenoxy]propanoic 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-2-[3-[4-chloro-5-(difluoromethoxy)-1-methyl-3-pyr
azolyl]-4-fluorophenoxy]propanoic 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-2-[3-[4-chloro-5-(difluoromethoxy)-1-methylpyrazo
l-3-yl]-4-fluorophenoxy]propanoic 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-2-[3-[4-chloro-5-(difluoromethoxy)-1-methylpyrazo
l-3-yl]-4-fluorophenoxy]propanoic 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-[3-[5-[bis(fluoranyl)methoxy]-4-chloranyl-1-methyl-pyraz
ol-3-yl]-4-fluoranyl-phenoxy]-2-chloranyl-propanoic 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-2-[3-[4-chloro-5-(difluoromethoxy)-1-methyl-pyraz
ol-3-yl]-4-fluoro-phenoxy]propionic 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/C14H11Cl2F3N2O4/c1-14(16,12(22)23)25-6-3-4-8(17)7
(5-6)10-9(15)11(21(2)20-10)24-13(18)19/h3-5,13H,1-2H3,(H,22,23)"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "CPGCZIGMBYJCOU-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 { 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 "398.0047967"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "C14H11Cl2F3N2O4"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "399.1"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "CC(C(=O)O)(OC1=CC(=C(C=C1)F)C2=NN(C(=C2Cl)OC(F)F)C)Cl"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "CC(C(=O)O)(OC1=CC(=C(C=C1)F)C2=NN(C(=C2Cl)OC(F)F)C)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 { 736, 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 "398.0047967"
      }
    },
    count {
      heavy-atom 25,
      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
    }
  }
}