PC-Compounds ::= {
  {
    id {
      id cid 53384692
    },
    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 {
        s,
        f,
        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,
        1,
        1,
        1,
        2,
        3,
        3,
        6,
        6,
        7,
        8,
        9,
        9,
        9,
        10,
        11,
        11,
        12,
        13,
        13,
        14,
        15,
        16,
        16,
        17,
        17,
        18,
        18,
        19,
        19,
        19,
        20,
        21,
        22,
        22,
        22,
        23,
        23,
        24,
        24,
        25,
        25,
        25,
        26,
        26,
        27,
        27
      },
      aid2 {
        4,
        5,
        6,
        11,
        28,
        8,
        15,
        7,
        13,
        10,
        12,
        10,
        12,
        15,
        14,
        17,
        18,
        16,
        14,
        29,
        30,
        22,
        23,
        24,
        20,
        31,
        21,
        32,
        20,
        21,
        25,
        33,
        34,
        35,
        36,
        37,
        26,
        38,
        27,
        39,
        40,
        41,
        42,
        28,
        43,
        28,
        44
      },
      order {
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        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 {
              { 3, 10, 0 },
              { 74389, 10, -4 },
              { 45878, 10, -4 },
              { 4, 10, 0 },
              { 2, 10, 0 },
              { 3, 10, 0 },
              { 3809, 10, -3 },
              { 53968, 10, -4 },
              { 40878, 10, -4 },
              { 35, 10, -1 },
              { 3, 10, 0 },
              { 50878, 10, -4 },
              { 2191, 10, -3 },
              { 25, 10, -1 },
              { 37788, 10, -4 },
              { 56756, 10, -4 },
              { 3866, 10, -3 },
              { 2134, 10, -3 },
              { 3, 10, 0 },
              { 3866, 10, -3 },
              { 2134, 10, -3 },
              { 28277, 10, -4 },
              { 66701, 10, -4 },
              { 52688, 10, -4 },
              { 3, 10, 0 },
              { 72579, 10, -4 },
              { 58566, 10, -4 },
              { 68511, 10, -4 },
              { 16013, 10, -4 },
              { 21356, 10, -4 },
              { 4403, 10, -3 },
              { 1597, 10, -3 },
              { 4403, 10, -3 },
              { 1597, 10, -3 },
              { 30193, 10, -4 },
              { 22381, 10, -4 },
              { 26361, 10, -4 },
              { 69223, 10, -4 },
              { 46522, 10, -4 },
              { 238, 10, -2 },
              { 3, 10, 0 },
              { 362, 10, -2 },
              { 78745, 10, -4 },
              { 56044, 10, -4 }
            },
            y {
              { -4434, 10, -4 },
              { -3316, 10, -4 },
              { 44434, 10, -4 },
              { -4434, 10, -4 },
              { -4434, 10, -4 },
              { 5566, 10, -4 },
              { 11444, 10, -4 },
              { 38556, 10, -4 },
              { 29045, 10, -4 },
              { 20955, 10, -4 },
              { -14434, 10, -4 },
              { 29045, 10, -4 },
              { 11444, 10, -4 },
              { 20955, 10, -4 },
              { 38556, 10, -4 },
              { 20955, 10, -4 },
              { -19434, 10, -4 },
              { -19434, 10, -4 },
              { -34434, 10, -4 },
              { -29434, 10, -4 },
              { -29434, 10, -4 },
              { 41646, 10, -4 },
              { 22, 10, -1 },
              { 1182, 10, -3 },
              { -44434, 10, -4 },
              { 1391, 10, -3 },
              { 3729, 10, -4 },
              { 4775, 10, -4 },
              { 9528, 10, -4 },
              { 25971, 10, -4 },
              { -16334, 10, -4 },
              { -16334, 10, -4 },
              { -32534, 10, -4 },
              { -32534, 10, -4 },
              { 47542, 10, -4 },
              { 43562, 10, -4 },
              { 35749, 10, -4 },
              { 27664, 10, -4 },
              { 11171, 10, -4 },
              { -44434, 10, -4 },
              { -50634, 10, -4 },
              { -44434, 10, -4 },
              { 14558, 10, -4 },
              { -1935, 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,
                9,
                10,
                11,
                11,
                13,
                16,
                16,
                17,
                18,
                19,
                19,
                23,
                24,
                26,
                27
              },
              aid2 {
                8,
                15,
                7,
                13,
                10,
                12,
                12,
                15,
                14,
                17,
                18,
                14,
                23,
                24,
                20,
                21,
                20,
                21,
                26,
                27,
                28,
                28
              }
            }
          }
        }
      }
    },
    charge 0,
    props {
      {
        urn {
          label "Compound",
          name "Canonicalized",
          datatype uint,
          release "2021.05.07"
        },
        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 { 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 "2021.05.07"
        },
        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 "2021.05.07"
        },
        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 "2021.05.07"
        },
        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 "2021.05.07"
        },
        value binary '00000371E07B3100400000000000000000000000000162C000003060
0000000000000001F400001F040C4000000C0CC1DE0C3E8590100002AB03B4774270D2041024A2
00389839346CDA0826BA80D5D380B58066C81908C94798D9E08E10000000000000002000000000
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 "3-(4-fluorophenyl)-5-methyl-4-[1-(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 "2021.05.07"
        },
        value sval "3-(4-fluorophenyl)-5-methyl-4-[1-(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 "2021.05.07"
        },
        value sval "3-(4-fluorophenyl)-5-methyl-4-[1-(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 "2021.05.07"
        },
        value sval "3-(4-fluorophenyl)-5-methyl-4-[1-(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 "2021.05.07"
        },
        value sval "3-(4-fluorophenyl)-5-methyl-4-[1-(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 "2021.05.07"
        },
        value sval "3-(4-fluorophenyl)-5-methyl-4-(1-tosylpyrazol-3-yl)isoxazo
le"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "InChI=1S/C20H16FN3O3S/c1-13-3-9-17(10-4-13)28(25,26)24-12-
11-18(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 "2021.05.07"
        },
        value sval "HTPZGSABLDKTQO-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 { 41, 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 "397.08964072"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "C20H16FN3O3S"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "397.4"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "CC1=CC=C(C=C1)S(=O)(=O)N2C=CC(=N2)C3=C(ON=C3C4=CC=C(C=C4)F
)C"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "CC1=CC=C(C=C1)S(=O)(=O)N2C=CC(=N2)C3=C(ON=C3C4=CC=C(C=C4)F
)C"
      },
      {
        urn {
          label "Topological",
          name "Polar Surface Area",
          datatype double,
          implementation "E_TPSA",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.05.07"
        },
        value fval { 864, 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 "397.08964072"
      }
    },
    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
    }
  }
}