PC-Compounds ::= {
  {
    id {
      id cid 60870
    },
    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 {
        s,
        o,
        o,
        o,
        o,
        n,
        n,
        c,
        c,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        4,
        5,
        6,
        6,
        6,
        7,
        7,
        8,
        8,
        8,
        8,
        9,
        9,
        10,
        10,
        11,
        11,
        11,
        11,
        12,
        12,
        12,
        13,
        13,
        13,
        14,
        16,
        16,
        17,
        17,
        19,
        20,
        21,
        22,
        24,
        24,
        24,
        25,
        25,
        26,
        26,
        27,
        27,
        28,
        28,
        29,
        29,
        30
      },
      aid2 {
        9,
        23,
        21,
        22,
        15,
        18,
        23,
        18,
        23,
        42,
        14,
        22,
        9,
        10,
        31,
        32,
        18,
        33,
        16,
        17,
        12,
        14,
        34,
        35,
        15,
        36,
        37,
        15,
        19,
        20,
        21,
        19,
        38,
        20,
        39,
        40,
        41,
        24,
        25,
        43,
        44,
        45,
        26,
        27,
        28,
        46,
        29,
        47,
        30,
        48,
        30,
        49,
        50
      },
      order {
        single,
        single,
        single,
        single,
        double,
        double,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 9,
        above 1,
        top 8,
        bottom 18,
        below 33,
        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,
          31,
          32,
          33,
          34,
          35,
          36,
          37,
          38,
          39,
          40,
          41,
          42,
          43,
          44,
          45,
          46,
          47,
          48,
          49,
          50
        },
        conformers {
          {
            x {
              { 36636, 10, -4 },
              { 87579, 10, -4 },
              { 45772, 10, -4 },
              { 52158, 10, -4 },
              { 2, 10, 0 },
              { 34945, 10, -4 },
              { 72798, 10, -4 },
              { 54432, 10, -4 },
              { 45772, 10, -4 },
              { 54432, 10, -4 },
              { 63092, 10, -4 },
              { 63092, 10, -4 },
              { 54432, 10, -4 },
              { 71753, 10, -4 },
              { 54432, 10, -4 },
              { 45772, 10, -4 },
              { 63092, 10, -4 },
              { 44727, 10, -4 },
              { 45772, 10, -4 },
              { 63092, 10, -4 },
              { 80888, 10, -4 },
              { 82579, 10, -4 },
              { 29945, 10, -4 },
              { 82967, 10, -4 },
              { 86647, 10, -4 },
              { 80769, 10, -4 },
              { 96592, 10, -4 },
              { 84836, 10, -4 },
              { 100659, 10, -4 },
              { 94782, 10, -4 },
              { 56553, 10, -4 },
              { 60538, 10, -4 },
              { 45447, 10, -4 },
              { 60972, 10, -4 },
              { 56987, 10, -4 },
              { 65213, 10, -4 },
              { 69198, 10, -4 },
              { 40403, 10, -4 },
              { 68462, 10, -4 },
              { 40403, 10, -4 },
              { 68462, 10, -4 },
              { 32424, 10, -4 },
              { 76903, 10, -4 },
              { 84256, 10, -4 },
              { 89032, 10, -4 },
              { 74603, 10, -4 },
              { 100236, 10, -4 },
              { 81192, 10, -4 },
              { 106825, 10, -4 },
              { 97303, 10, -4 }
            },
            y {
              { -39304, 10, -4 },
              { 24993, 10, -4 },
              { 6629, 10, -4 },
              { -60008, 10, -4 },
              { -4569, 10, -3 },
              { -55396, 10, -4 },
              { 31574, 10, -4 },
              { -38371, 10, -4 },
              { -43371, 10, -4 },
              { -28371, 10, -4 },
              { 16629, 10, -4 },
              { 6629, 10, -4 },
              { -8371, 10, -4 },
              { 21629, 10, -4 },
              { 1629, 10, -4 },
              { -23371, 10, -4 },
              { -23371, 10, -4 },
              { -53316, 10, -4 },
              { -13371, 10, -4 },
              { -13371, 10, -4 },
              { 17561, 10, -4 },
              { 33653, 10, -4 },
              { -46735, 10, -4 },
              { 778, 10, -3 },
              { 42789, 10, -4 },
              { 50879, 10, -4 },
              { 43834, 10, -4 },
              { 60014, 10, -4 },
              { 52969, 10, -4 },
              { 6106, 10, -3 },
              { -44197, 10, -4 },
              { -37295, 10, -4 },
              { -3718, 10, -3 },
              { 22455, 10, -4 },
              { 15552, 10, -4 },
              { 803, 10, -4 },
              { 7705, 10, -4 },
              { -26471, 10, -4 },
              { -26471, 10, -4 },
              { -10271, 10, -4 },
              { -10271, 10, -4 },
              { -6106, 10, -3 },
              { 6491, 10, -4 },
              { 1715, 10, -4 },
              { 9069, 10, -4 },
              { 50231, 10, -4 },
              { 38818, 10, -4 },
              { 6503, 10, -3 },
              { 53617, 10, -4 },
              { 66724, 10, -4 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                wavy,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                2,
                2,
                7,
                7,
                9,
                10,
                10,
                13,
                13,
                14,
                16,
                17,
                25,
                25,
                26,
                27,
                28,
                29
              },
              aid2 {
                21,
                22,
                14,
                22,
                8,
                16,
                17,
                19,
                20,
                21,
                19,
                20,
                26,
                27,
                28,
                29,
                30,
                30
              }
            }
          }
        }
      }
    },
    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 { 643, 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 7
      },
      {
        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 '00000371E07B3800400000000000000000000000000162C000003060
0000000000000001D000001E04100000000C0C85DE00B28492C81448A803A57254048288206F60
30089821B54CD80E26B2E4B53B8F3928E4D421D8A9879CCEE0EE40000000000000008000000000
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 "5-[[4-[3-(5-methyl-2-phenyl-oxazol-4-yl)propanoyl]phenyl]m
ethyl]thiazolidine-2,4-dione"
      },
      {
        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-[[4-[3-(5-methyl-2-phenyl-4-oxazolyl)-1-oxopropyl]phenyl
]methyl]thiazolidine-2,4-dione"
      },
      {
        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-[[4-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propanoyl]phen
yl]methyl]-1,3-thiazolidine-2,4-dione"
      },
      {
        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-[[4-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propanoyl]phen
yl]methyl]-1,3-thiazolidine-2,4-dione"
      },
      {
        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-[[4-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propanoyl]phen
yl]methyl]-1,3-thiazolidine-2,4-dione"
      },
      {
        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-[4-[3-(5-methyl-2-phenyl-oxazol-4-yl)propanoyl]benzyl]th
iazolidine-2,4-quinone"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "InChI=1S/C23H20N2O4S/c1-14-18(24-22(29-14)17-5-3-2-4-6-17)
11-12-19(26)16-9-7-15(8-10-16)13-20-21(27)25-23(28)30-20/h2-10,20H,11-13H2,1H3
,(H,25,27,28)"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "QQKNSPHAFATFNQ-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 { 41, 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 "420.11437830"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "C23H20N2O4S"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "420.5"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "CC1=C(N=C(O1)C2=CC=CC=C2)CCC(=O)C3=CC=C(C=C3)CC4C(=O)NC(=O
)S4"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "CC1=C(N=C(O1)C2=CC=CC=C2)CCC(=O)C3=CC=C(C=C3)CC4C(=O)NC(=O
)S4"
      },
      {
        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 { 115, 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 "420.11437830"
      }
    },
    count {
      heavy-atom 30,
      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
    }
  }
}