PC-Compounds ::= {
  {
    id {
      id cid 54694202
    },
    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
      },
      element {
        s,
        o,
        o,
        n,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        9,
        10,
        10,
        10,
        11,
        12,
        12,
        13,
        14,
        14,
        14,
        15,
        15,
        16,
        16,
        17,
        17,
        18,
        18,
        19,
        19,
        20,
        20,
        21,
        22
      },
      aid2 {
        13,
        22,
        9,
        36,
        8,
        7,
        8,
        12,
        6,
        8,
        9,
        10,
        23,
        24,
        11,
        13,
        11,
        14,
        25,
        26,
        27,
        15,
        16,
        17,
        28,
        29,
        30,
        18,
        31,
        19,
        32,
        20,
        33,
        21,
        34,
        21,
        35,
        22,
        37,
        38,
        39
      },
      order {
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        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
        },
        conformers {
          {
            x {
              { 34782, 10, -4 },
              { 53147, 10, -4 },
              { 70468, 10, -4 },
              { 53147, 10, -4 },
              { 61808, 10, -4 },
              { 70468, 10, -4 },
              { 44487, 10, -4 },
              { 61808, 10, -4 },
              { 53147, 10, -4 },
              { 70468, 10, -4 },
              { 44487, 10, -4 },
              { 53147, 10, -4 },
              { 35827, 10, -4 },
              { 79128, 10, -4 },
              { 61808, 10, -4 },
              { 44487, 10, -4 },
              { 26691, 10, -4 },
              { 61808, 10, -4 },
              { 44487, 10, -4 },
              { 2, 10, 0 },
              { 53147, 10, -4 },
              { 25, 10, -1 },
              { 72588, 10, -4 },
              { 76574, 10, -4 },
              { 68347, 10, -4 },
              { 64362, 10, -4 },
              { 39118, 10, -4 },
              { 82228, 10, -4 },
              { 84497, 10, -4 },
              { 76028, 10, -4 },
              { 67177, 10, -4 },
              { 39118, 10, -4 },
              { 25402, 10, -4 },
              { 67177, 10, -4 },
              { 39118, 10, -4 },
              { 47778, 10, -4 },
              { 13834, 10, -4 },
              { 53147, 10, -4 },
              { 22478, 10, -4 }
            },
            y {
              { -12445, 10, -4 },
              { 275, 10, -2 },
              { -25, 10, -2 },
              { -25, 10, -2 },
              { 125, 10, -2 },
              { 175, 10, -2 },
              { 25, 10, -2 },
              { 25, 10, -2 },
              { 175, 10, -2 },
              { 275, 10, -2 },
              { 125, 10, -2 },
              { -125, 10, -2 },
              { -25, 10, -2 },
              { 325, 10, -2 },
              { -175, 10, -2 },
              { -175, 10, -2 },
              { 1567, 10, -4 },
              { -275, 10, -2 },
              { -275, 10, -2 },
              { -5864, 10, -4 },
              { -325, 10, -2 },
              { -14524, 10, -4 },
              { 11674, 10, -4 },
              { 18577, 10, -4 },
              { 33326, 10, -4 },
              { 26423, 10, -4 },
              { 156, 10, -2 },
              { 27131, 10, -4 },
              { 356, 10, -2 },
              { 37869, 10, -4 },
              { -144, 10, -2 },
              { -144, 10, -2 },
              { 7632, 10, -4 },
              { -306, 10, -2 },
              { -306, 10, -2 },
              { 306, 10, -2 },
              { -5216, 10, -4 },
              { -387, 10, -2 },
              { -20188, 10, -4 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                1,
                1,
                4,
                4,
                5,
                5,
                7,
                9,
                12,
                12,
                13,
                15,
                16,
                17,
                18,
                19,
                20
              },
              aid2 {
                13,
                22,
                7,
                8,
                8,
                9,
                11,
                11,
                15,
                16,
                17,
                18,
                19,
                20,
                21,
                21,
                22
              }
            }
          }
        }
      }
    },
    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 { 491, 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 3
      },
      {
        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 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 '00000371E07A30004000000000000000000000000001200000003040
0000000000000001C000001E04000800000C0C85D000B2C1830002088C0225525000830080212A
104888190064C8082432E09191843008608400E8D9071800000000000000000000000000000000
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 "4-hydroxy-1-phenyl-3-propyl-6-(2-thienyl)pyridin-2-one"
      },
      {
        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 "4-hydroxy-1-phenyl-3-propyl-6-thiophen-2-yl-2-pyridinone"
      },
      {
        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 "4-hydroxy-1-phenyl-3-propyl-6-thiophen-2-ylpyridin-2-one"
      },
      {
        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 "4-hydroxy-1-phenyl-3-propyl-6-thiophen-2-ylpyridin-2-one"
      },
      {
        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 "4-oxidanyl-1-phenyl-3-propyl-6-thiophen-2-yl-pyridin-2-one"
      },
      {
        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 "4-hydroxy-1-phenyl-3-propyl-6-(2-thienyl)-2-pyridone"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "InChI=1S/C18H17NO2S/c1-2-7-14-16(20)12-15(17-10-6-11-22-17
)19(18(14)21)13-8-4-3-5-9-13/h3-6,8-12,20H,2,7H2,1H3"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "MCXREOQHCHKILL-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 { 4, 10, 0 }
      },
      {
        urn {
          label "Mass",
          name "Exact",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "311.09799996"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "C18H17NO2S"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "311.4"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "CCCC1=C(C=C(N(C1=O)C2=CC=CC=C2)C3=CC=CS3)O"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "CCCC1=C(C=C(N(C1=O)C2=CC=CC=C2)C3=CC=CS3)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 { 688, 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 "311.09799996"
      }
    },
    count {
      heavy-atom 22,
      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
    }
  }
}