PC-Compounds ::= {
  {
    id {
      id cid 44237406
    },
    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
      },
      element {
        s,
        s,
        f,
        f,
        f,
        f,
        f,
        f,
        o,
        o,
        o,
        o,
        o,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        1,
        1,
        2,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        9,
        12,
        12,
        13,
        14,
        14,
        15,
        15,
        15,
        16,
        16,
        19,
        19,
        20,
        20,
        21,
        21,
        22,
        23,
        24,
        24,
        25,
        26,
        26,
        27,
        29,
        29,
        29
      },
      aid2 {
        10,
        11,
        14,
        24,
        25,
        27,
        17,
        17,
        17,
        18,
        18,
        18,
        15,
        35,
        28,
        29,
        28,
        21,
        34,
        16,
        17,
        18,
        19,
        20,
        22,
        30,
        23,
        31,
        22,
        23,
        32,
        33,
        25,
        26,
        28,
        27,
        36,
        37,
        38,
        39,
        40
      },
      order {
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single
      }
    },
    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
        },
        conformers {
          {
            x {
              { 56817, 10, -4 },
              { 3233, 10, -3 },
              { 65477, 10, -4 },
              { 73138, 10, -4 },
              { 55477, 10, -4 },
              { 85477, 10, -4 },
              { 75477, 10, -4 },
              { 81905, 10, -4 },
              { 55477, 10, -4 },
              { 61817, 10, -4 },
              { 51817, 10, -4 },
              { 27431, 10, -4 },
              { 44374, 10, -4 },
              { 65477, 10, -4 },
              { 65477, 10, -4 },
              { 65477, 10, -4 },
              { 65477, 10, -4 },
              { 75477, 10, -4 },
              { 74137, 10, -4 },
              { 56817, 10, -4 },
              { 65477, 10, -4 },
              { 74137, 10, -4 },
              { 56817, 10, -4 },
              { 48157, 10, -4 },
              { 39021, 10, -4 },
              { 47111, 10, -4 },
              { 3733, 10, -3 },
              { 36942, 10, -4 },
              { 2, 10, 0 },
              { 79507, 10, -4 },
              { 51448, 10, -4 },
              { 79507, 10, -4 },
              { 51448, 10, -4 },
              { 70846, 10, -4 },
              { 52377, 10, -4 },
              { 51719, 10, -4 },
              { 34808, 10, -4 },
              { 15851, 10, -4 },
              { 15392, 10, -4 },
              { 24149, 10, -4 }
            },
            y {
              { -23988, 10, -4 },
              { -32352, 10, -4 },
              { 41012, 10, -4 },
              { 3744, 10, -3 },
              { 31012, 10, -4 },
              { 21012, 10, -4 },
              { 31012, 10, -4 },
              { 13352, 10, -4 },
              { 21012, 10, -4 },
              { -32648, 10, -4 },
              { -15328, 10, -4 },
              { -12049, 10, -4 },
              { -8448, 10, -4 },
              { -18988, 10, -4 },
              { 21012, 10, -4 },
              { 11012, 10, -4 },
              { 31012, 10, -4 },
              { 21012, 10, -4 },
              { 6012, 10, -4 },
              { 6012, 10, -4 },
              { -8988, 10, -4 },
              { -3988, 10, -4 },
              { -3988, 10, -4 },
              { -28988, 10, -4 },
              { -2492, 10, -3 },
              { -38933, 10, -4 },
              { -41012, 10, -4 },
              { -15139, 10, -4 },
              { -1874, 10, -3 },
              { 9112, 10, -4 },
              { 9112, 10, -4 },
              { -7088, 10, -4 },
              { -7088, 10, -4 },
              { -22088, 10, -4 },
              { 15643, 10, -4 },
              { -43082, 10, -4 },
              { -46676, 10, -4 },
              { -14133, 10, -4 },
              { -22889, 10, -4 },
              { -23348, 10, -4 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                2,
                2,
                16,
                16,
                19,
                20,
                21,
                21,
                24,
                24,
                26
              },
              aid2 {
                25,
                27,
                19,
                20,
                22,
                23,
                22,
                23,
                25,
                26,
                27
              }
            }
          }
        }
      }
    },
    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 { 684, 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 13
      },
      {
        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 2
      },
      {
        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 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 "2021.10.14"
        },
        value binary '00000371C07239C06000000000000000000000000001200000003000
0000000000000001C000001F04104800000C4C85D812B2C98040060A8C0224D24870C30090240A
10488819006CC8082632A0B59980710064D00128F90798D0E10E88000000000000001000000000
000000000000000000'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 "methyl
 3-[[4-[2,2,2-trifluoro-1-hydroxy-1-(trifluoromethyl)ethyl]phenyl]sulfamoyl]th
iophene-2-carboxylate"
      },
      {
        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 "3-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]
sulfamoyl]-2-thiophenecarboxylic acid methyl ester"
      },
      {
        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 "methyl
 3-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]sulfamoyl]thiophene
-2-carboxylate"
      },
      {
        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 "methyl
 3-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]sulfamoyl]thiophene
-2-carboxylate"
      },
      {
        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 "methyl
 3-[[4-[1,1,1,3,3,3-hexakis(fluoranyl)-2-oxidanyl-propan-2-yl]phenyl]sulfamoyl
]thiophene-2-carboxylate"
      },
      {
        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 "3-[[4-[2,2,2-trifluoro-1-hydroxy-1-(trifluoromethyl)ethyl]
phenyl]sulfamoyl]thiophene-2-carboxylic acid methyl ester"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "InChI=1S/C15H11F6NO5S2/c1-27-12(23)11-10(6-7-28-11)29(25,2
6)22-9-4-2-8(3-5-9)13(24,14(16,17)18)15(19,20)21/h2-7,22,24H,1H3"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "ZGZXYXCRZXDIOI-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 { 35, 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 "462.99828377"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "C15H11F6NO5S2"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "463.4"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "COC(=O)C1=C(C=CS1)S(=O)(=O)NC2=CC=C(C=C2)C(C(F)(F)F)(C(F)(
F)F)O"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "COC(=O)C1=C(C=CS1)S(=O)(=O)NC2=CC=C(C=C2)C(C(F)(F)F)(C(F)(
F)F)O"
      },
      {
        urn {
          label "Topological",
          name "Polar Surface Area",
          datatype double,
          implementation "E_TPSA",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.10.14"
        },
        value fval { 129, 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 "462.99828377"
      }
    },
    count {
      heavy-atom 29,
      atom-chiral 0,
      atom-chiral-def 0,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers -1
    }
  }
}