PC-Compounds ::= {
  {
    id {
      id cid 2745583
    },
    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
      },
      element {
        cl,
        s,
        o,
        o,
        o,
        n,
        n,
        n,
        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
      }
    },
    bonds {
      aid1 {
        1,
        2,
        2,
        2,
        2,
        3,
        3,
        6,
        6,
        7,
        8,
        9,
        9,
        10,
        10,
        11,
        11,
        12,
        13,
        14,
        14,
        15,
        15,
        16,
        17,
        17,
        18,
        18,
        19,
        19,
        19,
        20,
        20,
        20,
        21,
        22,
        23,
        23,
        24,
        24,
        25,
        25,
        25,
        26,
        26,
        27,
        27
      },
      aid2 {
        28,
        4,
        5,
        6,
        11,
        8,
        13,
        7,
        9,
        16,
        12,
        10,
        14,
        12,
        13,
        17,
        18,
        15,
        19,
        16,
        29,
        23,
        24,
        30,
        21,
        31,
        22,
        32,
        33,
        34,
        35,
        21,
        22,
        25,
        36,
        37,
        26,
        38,
        27,
        39,
        40,
        41,
        42,
        28,
        43,
        28,
        44
      },
      order {
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        double,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        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
        },
        conformers {
          {
            x {
              { 55691, 10, -4 },
              { 3, 10, 0 },
              { 60691, 10, -4 },
              { 4, 10, 0 },
              { 2, 10, 0 },
              { 3, 10, 0 },
              { 2191, 10, -3 },
              { 63781, 10, -4 },
              { 3809, 10, -3 },
              { 47601, 10, -4 },
              { 3, 10, 0 },
              { 55691, 10, -4 },
              { 50691, 10, -4 },
              { 35, 10, -1 },
              { 55691, 10, -4 },
              { 25, 10, -1 },
              { 3866, 10, -3 },
              { 2134, 10, -3 },
              { 44813, 10, -4 },
              { 3, 10, 0 },
              { 3866, 10, -3 },
              { 2134, 10, -3 },
              { 64351, 10, -4 },
              { 47031, 10, -4 },
              { 3, 10, 0 },
              { 64351, 10, -4 },
              { 47031, 10, -4 },
              { 55691, 10, -4 },
              { 38644, 10, -4 },
              { 21356, 10, -4 },
              { 4403, 10, -3 },
              { 1597, 10, -3 },
              { 39797, 10, -4 },
              { 41169, 10, -4 },
              { 49829, 10, -4 },
              { 4403, 10, -3 },
              { 1597, 10, -3 },
              { 6972, 10, -3 },
              { 41661, 10, -4 },
              { 238, 10, -2 },
              { 3, 10, 0 },
              { 362, 10, -2 },
              { 6972, 10, -3 },
              { 41661, 10, -4 }
            },
            y {
              { 49333, 10, -4 },
              { -9333, 10, -4 },
              { -6056, 10, -4 },
              { -9333, 10, -4 },
              { -9333, 10, -4 },
              { 667, 10, -4 },
              { 6545, 10, -4 },
              { 3455, 10, -4 },
              { 6545, 10, -4 },
              { 3455, 10, -4 },
              { -19333, 10, -4 },
              { 9333, 10, -4 },
              { -6056, 10, -4 },
              { 16056, 10, -4 },
              { 19333, 10, -4 },
              { 16056, 10, -4 },
              { -24333, 10, -4 },
              { -24333, 10, -4 },
              { -14146, 10, -4 },
              { -39333, 10, -4 },
              { -34333, 10, -4 },
              { -34333, 10, -4 },
              { 24333, 10, -4 },
              { 24333, 10, -4 },
              { -49333, 10, -4 },
              { 34333, 10, -4 },
              { 34333, 10, -4 },
              { 39333, 10, -4 },
              { 21072, 10, -4 },
              { 21072, 10, -4 },
              { -21233, 10, -4 },
              { -21233, 10, -4 },
              { -10502, 10, -4 },
              { -19162, 10, -4 },
              { -1779, 10, -3 },
              { -37433, 10, -4 },
              { -37433, 10, -4 },
              { 21233, 10, -4 },
              { 21233, 10, -4 },
              { -49333, 10, -4 },
              { -55533, 10, -4 },
              { -49333, 10, -4 },
              { 37433, 10, -4 },
              { 37433, 10, -4 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                3,
                3,
                6,
                6,
                7,
                8,
                9,
                10,
                10,
                11,
                11,
                14,
                15,
                15,
                17,
                18,
                20,
                20,
                23,
                24,
                26,
                27
              },
              aid2 {
                8,
                13,
                7,
                9,
                16,
                12,
                14,
                12,
                13,
                17,
                18,
                16,
                23,
                24,
                21,
                22,
                21,
                22,
                26,
                27,
                28,
                28
              }
            }
          }
        }
      }
    },
    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 { 627, 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 5
      },
      {
        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 0
      },
      {
        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 4
      },
      {
        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 '00000371E07B3000440000000000000000000000000162C000003060
0000000000000001F400001E060C4000000C0EC1DE243E8590100002AB03B4774270D2041024A7
00389839346EDA0826BA81D7D380B58066C81908C94798D9E08E14000000000000002800000000
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-chlorophenyl)-5-methyl-4-[2-(p-tolylsulfonyl)pyrazol-
3-yl]isoxazole"
      },
      {
        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-chlorophenyl)-5-methyl-4-[2-(4-methylphenyl)sulfonyl-
3-pyrazolyl]isoxazole"
      },
      {
        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-chlorophenyl)-5-methyl-4-[2-(4-methylphenyl)sulfonylp
yrazol-3-yl]-1,2-oxazole"
      },
      {
        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-chlorophenyl)-5-methyl-4-[2-(4-methylphenyl)sulfonylp
yrazol-3-yl]-1,2-oxazole"
      },
      {
        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-chlorophenyl)-5-methyl-4-[2-(4-methylphenyl)sulfonylp
yrazol-3-yl]-1,2-oxazole"
      },
      {
        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-chlorophenyl)-5-methyl-4-(2-tosylpyrazol-3-yl)isoxazo
le"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "InChI=1S/C20H16ClN3O3S/c1-13-3-9-17(10-4-13)28(25,26)24-18
(11-12-22-24)19-14(2)27-23-20(19)15-5-7-16(21)8-6-15/h3-12H,1-2H3"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "WFFKVDICECGSHN-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 { 46, 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 "413.0600902"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "C20H16ClN3O3S"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "413.9"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "CC1=CC=C(C=C1)S(=O)(=O)N2C(=CC=N2)C3=C(ON=C3C4=CC=C(C=C4)C
l)C"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "CC1=CC=C(C=C1)S(=O)(=O)N2C(=CC=N2)C3=C(ON=C3C4=CC=C(C=C4)C
l)C"
      },
      {
        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 { 864, 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 "413.0600902"
      }
    },
    count {
      heavy-atom 28,
      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
    }
  }
}