PC-Compounds ::= {
  {
    id {
      id cid 9803433
    },
    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,
        45,
        46,
        47,
        48,
        49,
        50
      },
      element {
        cl,
        s,
        f,
        f,
        o,
        o,
        o,
        o,
        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,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        2,
        2,
        2,
        2,
        3,
        4,
        7,
        7,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        12,
        13,
        13,
        14,
        14,
        15,
        15,
        16,
        16,
        16,
        17,
        17,
        18,
        18,
        18,
        19,
        20,
        20,
        21,
        21,
        22,
        22,
        23,
        24,
        24,
        26,
        27,
        27,
        28,
        28
      },
      aid2 {
        29,
        5,
        6,
        9,
        17,
        19,
        23,
        25,
        50,
        25,
        11,
        12,
        15,
        13,
        14,
        16,
        30,
        13,
        31,
        32,
        14,
        33,
        34,
        35,
        36,
        37,
        38,
        19,
        20,
        18,
        39,
        40,
        21,
        22,
        25,
        41,
        42,
        24,
        23,
        43,
        27,
        44,
        28,
        45,
        26,
        26,
        46,
        47,
        29,
        48,
        29,
        49
      },
      order {
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        double,
        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,
          41,
          42,
          43,
          44,
          45,
          46,
          47,
          48,
          49,
          50
        },
        conformers {
          {
            x {
              { 2, 10, 0 },
              { 4, 10, 0 },
              { 6232, 10, -3 },
              { 6232, 10, -3 },
              { 3134, 10, -3 },
              { 45, 10, -1 },
              { 2768, 10, -3 },
              { 45, 10, -1 },
              { 45, 10, -1 },
              { 45, 10, -1 },
              { 3634, 10, -3 },
              { 5366, 10, -3 },
              { 3634, 10, -3 },
              { 5366, 10, -3 },
              { 5366, 10, -3 },
              { 45, 10, -1 },
              { 35, 10, -1 },
              { 3634, 10, -3 },
              { 6232, 10, -3 },
              { 5366, 10, -3 },
              { 25, 10, -1 },
              { 4, 10, 0 },
              { 6232, 10, -3 },
              { 70981, 10, -4 },
              { 3634, 10, -3 },
              { 70981, 10, -4 },
              { 2, 10, 0 },
              { 35, 10, -1 },
              { 25, 10, -1 },
              { 50369, 10, -4 },
              { 34219, 10, -4 },
              { 30234, 10, -4 },
              { 59766, 10, -4 },
              { 55781, 10, -4 },
              { 30234, 10, -4 },
              { 34219, 10, -4 },
              { 55781, 10, -4 },
              { 59766, 10, -4 },
              { 4712, 10, -3 },
              { 51106, 10, -4 },
              { 34219, 10, -4 },
              { 30234, 10, -4 },
              { 48291, 10, -4 },
              { 219, 10, -2 },
              { 462, 10, -2 },
              { 7635, 10, -3 },
              { 7635, 10, -3 },
              { 138, 10, -2 },
              { 381, 10, -2 },
              { 2768, 10, -3 }
            },
            y {
              { 49751, 10, -4 },
              { 1511, 10, -3 },
              { -3551, 10, -4 },
              { 36449, 10, -4 },
              { 1011, 10, -3 },
              { 2377, 10, -3 },
              { -43551, 10, -4 },
              { -43551, 10, -4 },
              { 6449, 10, -4 },
              { -13551, 10, -4 },
              { 1449, 10, -4 },
              { 1449, 10, -4 },
              { -8551, 10, -4 },
              { -8551, 10, -4 },
              { 11449, 10, -4 },
              { -23551, 10, -4 },
              { 2377, 10, -3 },
              { -28551, 10, -4 },
              { 6449, 10, -4 },
              { 21449, 10, -4 },
              { 2377, 10, -3 },
              { 3243, 10, -3 },
              { 26449, 10, -4 },
              { 11449, 10, -4 },
              { -38551, 10, -4 },
              { 21449, 10, -4 },
              { 3243, 10, -3 },
              { 4109, 10, -3 },
              { 4109, 10, -3 },
              { -16651, 10, -4 },
              { 7275, 10, -4 },
              { 373, 10, -4 },
              { 373, 10, -4 },
              { 7275, 10, -4 },
              { -7474, 10, -4 },
              { -14377, 10, -4 },
              { -14377, 10, -4 },
              { -7474, 10, -4 },
              { -29377, 10, -4 },
              { -22474, 10, -4 },
              { -22724, 10, -4 },
              { -29627, 10, -4 },
              { 24549, 10, -4 },
              { 184, 10, -2 },
              { 3243, 10, -3 },
              { 8349, 10, -4 },
              { 24549, 10, -4 },
              { 3243, 10, -3 },
              { 4646, 10, -3 },
              { -49751, 10, -4 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                15,
                15,
                17,
                17,
                19,
                20,
                21,
                22,
                23,
                24,
                27,
                28
              },
              aid2 {
                19,
                20,
                21,
                22,
                24,
                23,
                27,
                28,
                26,
                26,
                29,
                29
              }
            }
          }
        }
      }
    },
    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 { 665, 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 6
      },
      {
        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 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 '00000371E07839804400000000000000000000000000000000003060
C0000000000000014000001B06000800000D0280D82830098000020A880220D20870420000200D
10088819000288082032A1131080600024800028880788C8E08E8002000000000000A004000000
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 "3-[4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)cycloh
exyl]propanoic acid"
      },
      {
        urn {
          label "IUPAC Name",
          name "CAS-like Style",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "3-[4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)cycloh
exyl]propanoic acid"
      },
      {
        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 "3-[4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)cycloh
exyl]propanoic acid"
      },
      {
        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 "3-[4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)cycloh
exyl]propanoic acid"
      },
      {
        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 "3-[4-[2,5-bis(fluoranyl)phenyl]-4-(4-chlorophenyl)sulfonyl
-cyclohexyl]propanoic acid"
      },
      {
        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-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)cycloh
exyl]propionic acid"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "InChI=1S/C21H21ClF2O4S/c22-15-2-5-17(6-3-15)29(27,28)21(18
-13-16(23)4-7-19(18)24)11-9-14(10-12-21)1-8-20(25)26/h2-7,13-14H,1,8-12H2,(H,2
5,26)"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "XCGJIFAKUZNNOR-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 { 47, 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 "442.0817143"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "C21H21ClF2O4S"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "442.9"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "C1CC(CCC1CCC(=O)O)(C2=C(C=CC(=C2)F)F)S(=O)(=O)C3=CC=C(C=C3
)Cl"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "C1CC(CCC1CCC(=O)O)(C2=C(C=CC(=C2)F)F)S(=O)(=O)C3=CC=C(C=C3
)Cl"
      },
      {
        urn {
          label "Topological",
          name "Polar Surface Area",
          datatype double,
          implementation "E_TPSA",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.10.14"
        },
        value fval { 798, 10, -1 }
      },
      {
        urn {
          label "Weight",
          name "MonoIsotopic",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "442.0817143"
      }
    },
    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
    }
  }
}