PC-Compounds ::= {
  {
    id {
      id cid 54716040
    },
    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
      },
      element {
        cl,
        s,
        o,
        o,
        n,
        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
      }
    },
    bonds {
      aid1 {
        1,
        2,
        2,
        3,
        3,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        8,
        8,
        8,
        10,
        11,
        12,
        12,
        13,
        13,
        14,
        15,
        15,
        16,
        16,
        17,
        17,
        18,
        18,
        19,
        19,
        20,
        20,
        21,
        21,
        22,
        22,
        23,
        23,
        24,
        24,
        26,
        27
      },
      aid2 {
        25,
        14,
        26,
        10,
        38,
        9,
        7,
        9,
        12,
        8,
        9,
        10,
        11,
        14,
        13,
        28,
        29,
        11,
        30,
        15,
        16,
        17,
        18,
        19,
        20,
        31,
        21,
        32,
        22,
        33,
        23,
        34,
        24,
        35,
        25,
        36,
        25,
        37,
        27,
        39,
        27,
        40,
        26,
        41,
        42,
        43
      },
      order {
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        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,
          40,
          41,
          42,
          43
        },
        conformers {
          {
            x {
              { 53147, 10, -4 },
              { 34782, 10, -4 },
              { 53147, 10, -4 },
              { 70468, 10, -4 },
              { 53147, 10, -4 },
              { 61808, 10, -4 },
              { 44487, 10, -4 },
              { 70468, 10, -4 },
              { 61808, 10, -4 },
              { 53147, 10, -4 },
              { 44487, 10, -4 },
              { 53147, 10, -4 },
              { 70468, 10, -4 },
              { 35827, 10, -4 },
              { 44487, 10, -4 },
              { 61808, 10, -4 },
              { 79128, 10, -4 },
              { 61808, 10, -4 },
              { 26691, 10, -4 },
              { 44487, 10, -4 },
              { 61808, 10, -4 },
              { 79128, 10, -4 },
              { 61808, 10, -4 },
              { 2, 10, 0 },
              { 53147, 10, -4 },
              { 25, 10, -1 },
              { 70468, 10, -4 },
              { 72588, 10, -4 },
              { 76574, 10, -4 },
              { 39118, 10, -4 },
              { 39118, 10, -4 },
              { 67177, 10, -4 },
              { 84497, 10, -4 },
              { 56438, 10, -4 },
              { 25402, 10, -4 },
              { 39118, 10, -4 },
              { 67177, 10, -4 },
              { 47778, 10, -4 },
              { 84497, 10, -4 },
              { 56438, 10, -4 },
              { 13834, 10, -4 },
              { 22478, 10, -4 },
              { 70468, 10, -4 }
            },
            y {
              { -45, 10, -1 },
              { -14945, 10, -4 },
              { 25, 10, -1 },
              { -5, 10, -1 },
              { -5, 10, -1 },
              { 1, 10, 0 },
              { -0, 10, 0 },
              { 15, 10, -1 },
              { 0, 10, 0 },
              { 15, 10, -1 },
              { 1, 10, 0 },
              { -15, 10, -1 },
              { 25, 10, -1 },
              { -5, 10, -1 },
              { -2, 10, 0 },
              { -2, 10, 0 },
              { 3, 10, 0 },
              { 3, 10, 0 },
              { -933, 10, -4 },
              { -3, 10, 0 },
              { -3, 10, 0 },
              { 4, 10, 0 },
              { 4, 10, 0 },
              { -8364, 10, -4 },
              { -35, 10, -1 },
              { -17024, 10, -4 },
              { 45, 10, -1 },
              { 9174, 10, -4 },
              { 16077, 10, -4 },
              { 131, 10, -2 },
              { -169, 10, -2 },
              { -169, 10, -2 },
              { 269, 10, -2 },
              { 269, 10, -2 },
              { 5132, 10, -4 },
              { -331, 10, -2 },
              { -331, 10, -2 },
              { 281, 10, -2 },
              { 431, 10, -2 },
              { 431, 10, -2 },
              { -7716, 10, -4 },
              { -22688, 10, -4 },
              { 512, 10, -2 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                2,
                2,
                5,
                5,
                6,
                6,
                7,
                10,
                12,
                12,
                13,
                13,
                14,
                15,
                16,
                17,
                18,
                19,
                20,
                21,
                22,
                23,
                24
              },
              aid2 {
                14,
                26,
                7,
                9,
                9,
                10,
                11,
                11,
                15,
                16,
                17,
                18,
                19,
                20,
                21,
                22,
                23,
                24,
                25,
                25,
                27,
                27,
                26
              }
            }
          }
        }
      }
    },
    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 { 618, 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 3
      },
      {
        urn {
          label "Count",
          name "Hydrogen Bond Donor",
          datatype uint,
          implementation "E_NHDONORS",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.05.07"
        },
        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 "2021.05.07"
        },
        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 '00000371E07A30004400000000000000000000000001200000003060
8000000000000001D000001E06000800000C0E85D820B0C1830002088C0225525000830080212F
104888190066C8082432E19391843008608400E8D9071888808E00004000000000000000800000
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-benzyl-1-(4-chlorophenyl)-4-hydroxy-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 "2021.05.07"
        },
        value sval "1-(4-chlorophenyl)-4-hydroxy-3-(phenylmethyl)-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 "2021.05.07"
        },
        value sval "3-benzyl-1-(4-chlorophenyl)-4-hydroxy-6-thiophen-2-ylpyrid
in-2-one"
      },
      {
        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-benzyl-1-(4-chlorophenyl)-4-hydroxy-6-thiophen-2-ylpyrid
in-2-one"
      },
      {
        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 "1-(4-chlorophenyl)-4-oxidanyl-3-(phenylmethyl)-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 "2021.05.07"
        },
        value sval "3-benzyl-1-(4-chlorophenyl)-4-hydroxy-6-(2-thienyl)-2-pyri
done"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "InChI=1S/C22H16ClNO2S/c23-16-8-10-17(11-9-16)24-19(21-7-4-
12-27-21)14-20(25)18(22(24)26)13-15-5-2-1-3-6-15/h1-12,14,25H,13H2"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "GZDIPLOJHBWSON-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 { 52, 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 "393.0590276"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "C22H16ClNO2S"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "393.9"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "C1=CC=C(C=C1)CC2=C(C=C(N(C2=O)C3=CC=C(C=C3)Cl)C4=CC=CS4)O"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "C1=CC=C(C=C1)CC2=C(C=C(N(C2=O)C3=CC=C(C=C3)Cl)C4=CC=CS4)O"
      },
      {
        urn {
          label "Topological",
          name "Polar Surface Area",
          datatype double,
          implementation "E_TPSA",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.05.07"
        },
        value fval { 688, 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 "393.0590276"
      }
    },
    count {
      heavy-atom 27,
      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
    }
  }
}