PC-Compounds ::= {
  {
    id {
      id cid 3352
    },
    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
      },
      element {
        cl,
        cl,
        s,
        f,
        f,
        f,
        f,
        f,
        f,
        o,
        n,
        n,
        n,
        n,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        3,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        11,
        11,
        11,
        12,
        13,
        13,
        13,
        14,
        15,
        15,
        16,
        17,
        18,
        19,
        20,
        21,
        21,
        21,
        22,
        23
      },
      aid2 {
        19,
        20,
        10,
        17,
        25,
        24,
        24,
        24,
        25,
        25,
        25,
        12,
        15,
        16,
        18,
        16,
        29,
        30,
        26,
        19,
        20,
        17,
        18,
        26,
        22,
        23,
        22,
        23,
        24,
        27,
        28
      },
      order {
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        triple,
        double,
        single,
        double,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 3,
        above 10,
        top 17,
        bottom 25,
        below -1,
        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
        },
        conformers {
          {
            x {
              { 54641, 10, -4 },
              { 2, 10, 0 },
              { 48198, 10, -4 },
              { 3732, 10, -3 },
              { 2732, 10, -3 },
              { 4732, 10, -3 },
              { 40064, 10, -4 },
              { 53266, 10, -4 },
              { 34996, 10, -4 },
              { 58144, 10, -4 },
              { 3732, 10, -3 },
              { 2923, 10, -3 },
              { 54921, 10, -4 },
              { 20565, 10, -4 },
              { 3732, 10, -3 },
              { 45411, 10, -4 },
              { 4232, 10, -3 },
              { 3232, 10, -3 },
              { 45981, 10, -4 },
              { 2866, 10, -3 },
              { 3732, 10, -3 },
              { 45981, 10, -4 },
              { 2866, 10, -3 },
              { 3732, 10, -3 },
              { 44131, 10, -4 },
              { 26443, 10, -4 },
              { 5135, 10, -3 },
              { 23291, 10, -4 },
              { 59529, 10, -4 },
              { 5621, 10, -3 }
            },
            y {
              { -5875, 10, -4 },
              { -5875, 10, -4 },
              { 27604, 10, -4 },
              { -45875, 10, -4 },
              { -35875, 10, -4 },
              { -35875, 10, -4 },
              { 45875, 10, -4 },
              { 40807, 10, -4 },
              { 32672, 10, -4 },
              { 26559, 10, -4 },
              { 4125, 10, -4 },
              { 10003, 10, -4 },
              { 6913, 10, -4 },
              { 35694, 10, -4 },
              { -5875, 10, -4 },
              { 10003, 10, -4 },
              { 19514, 10, -4 },
              { 19514, 10, -4 },
              { -10875, 10, -4 },
              { -10875, 10, -4 },
              { -25875, 10, -4 },
              { -20875, 10, -4 },
              { -20875, 10, -4 },
              { -35875, 10, -4 },
              { 36739, 10, -4 },
              { 27604, 10, -4 },
              { -23975, 10, -4 },
              { -23975, 10, -4 },
              { 11062, 10, -4 },
              { 848, 10, -4 }
            },
            style {
              annotation {
                wavy,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                3,
                11,
                11,
                12,
                15,
                15,
                16,
                17,
                19,
                20,
                21,
                21
              },
              aid2 {
                25,
                12,
                16,
                18,
                19,
                20,
                17,
                18,
                22,
                23,
                22,
                23
              }
            }
          }
        }
      }
    },
    charge 0,
    props {
      {
        urn {
          label "Compound",
          name "Canonicalized",
          datatype uint,
          release "2021.10.14"
        },
        value ival 1
      },
      {
        urn {
          label "Compound Complexity",
          datatype double,
          implementation "E_COMPLEXITY",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.10.14"
        },
        value fval { 599, 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 "2021.10.14"
        },
        value ival 11
      },
      {
        urn {
          label "Count",
          name "Hydrogen Bond Donor",
          datatype uint,
          implementation "E_NHDONORS",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.10.14"
        },
        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 "2021.10.14"
        },
        value ival 2
      },
      {
        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 "2021.10.14"
        },
        value binary '000003718073A1C04600000000000000000000000001600000003000
0000000000000001C000001D06180000000C0A815E3031F19248000AB20726626440F20423210D
1014983420469888A062E1D3D1C4A408708802C8C82F1080000E08000020008000101000004001
000020000000000000'H
      },
      {
        urn {
          label "IUPAC Name",
          name "Allowed",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trif
luoromethylsulfinyl)pyrazole-3-carbonitrile"
      },
      {
        urn {
          label "IUPAC Name",
          name "CAS-like Style",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trif
luoromethylsulfinyl)-3-pyrazolecarbonitrile"
      },
      {
        urn {
          label "IUPAC Name",
          name "Markup",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trif
luoromethylsulfinyl)pyrazole-3-carbonitrile"
      },
      {
        urn {
          label "IUPAC Name",
          name "Preferred",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trif
luoromethylsulfinyl)pyrazole-3-carbonitrile"
      },
      {
        urn {
          label "IUPAC Name",
          name "Systematic",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "5-azanyl-1-[2,6-bis(chloranyl)-4-(trifluoromethyl)phenyl]-
4-(trifluoromethylsulfinyl)pyrazole-3-carbonitrile"
      },
      {
        urn {
          label "IUPAC Name",
          name "Traditional",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trif
luoromethylsulfinyl)pyrazole-3-carbonitrile"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "InChI=1S/C12H4Cl2F6N4OS/c13-5-1-4(11(15,16)17)2-6(14)8(5)2
4-10(22)9(7(3-21)23-24)26(25)12(18,19)20/h1-2H,22H2"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "ZOCSXAVNDGMNBV-UHFFFAOYSA-N"
      },
      {
        urn {
          label "Log P",
          name "XLogP3-AA",
          datatype double,
          version "3.0",
          source "sioc-ccbg.ac.cn",
          release "2021.10.14"
        },
        value fval { 45, 10, -1 }
      },
      {
        urn {
          label "Mass",
          name "Exact",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "435.9387063"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "C12H4Cl2F6N4OS"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "437.1"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "C1=C(C=C(C(=C1Cl)N2C(=C(C(=N2)C#N)S(=O)C(F)(F)F)N)Cl)C(F)(
F)F"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "C1=C(C=C(C(=C1Cl)N2C(=C(C(=N2)C#N)S(=O)C(F)(F)F)N)Cl)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 "2021.10.14"
        },
        value fval { 104, 10, 0 }
      },
      {
        urn {
          label "Weight",
          name "MonoIsotopic",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "435.9387063"
      }
    },
    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
    }
  }
}