PC-Compounds ::= {
  {
    id {
      id cid 24747913
    },
    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
      },
      element {
        s,
        o,
        o,
        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,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        10,
        11,
        12,
        12,
        13,
        13,
        13,
        14,
        14,
        14,
        15,
        16,
        17,
        19,
        19,
        20,
        20,
        20,
        21,
        21,
        22,
        23,
        24,
        25,
        25,
        25,
        26,
        26,
        26
      },
      aid2 {
        15,
        17,
        4,
        37,
        18,
        5,
        6,
        10,
        7,
        27,
        28,
        8,
        29,
        30,
        9,
        31,
        32,
        9,
        33,
        34,
        35,
        36,
        11,
        12,
        16,
        19,
        15,
        16,
        18,
        17,
        18,
        22,
        23,
        38,
        24,
        23,
        39,
        21,
        22,
        25,
        24,
        26,
        40,
        42,
        41,
        43,
        44,
        45,
        46,
        47,
        48
      },
      order {
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        triple,
        single,
        double,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        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,
          45,
          46,
          47,
          48
        },
        conformers {
          {
            x {
              { 8755, 10, -3 },
              { 34928, 10, -4 },
              { 8755, 10, -3 },
              { 34966, 10, -4 },
              { 4, 10, 0 },
              { 24967, 10, -4 },
              { 35033, 10, -4 },
              { 2, 10, 0 },
              { 25033, 10, -4 },
              { 43607, 10, -4 },
              { 52248, 10, -4 },
              { 60889, 10, -4 },
              { 78889, 10, -4 },
              { 9621, 10, -3 },
              { 78889, 10, -4 },
              { 6995, 10, -3 },
              { 9621, 10, -3 },
              { 8755, 10, -3 },
              { 60889, 10, -4 },
              { 11421, 10, -3 },
              { 11421, 10, -3 },
              { 105149, 10, -4 },
              { 6995, 10, -3 },
              { 105149, 10, -4 },
              { 122851, 10, -4 },
              { 122851, 10, -4 },
              { 44734, 10, -4 },
              { 44765, 10, -4 },
              { 19132, 10, -4 },
              { 2602, 10, -3 },
              { 40868, 10, -4 },
              { 3398, 10, -3 },
              { 15266, 10, -4 },
              { 15235, 10, -4 },
              { 26134, 10, -4 },
              { 19216, 10, -4 },
              { 29547, 10, -4 },
              { 70022, 10, -4 },
              { 55532, 10, -4 },
              { 105078, 10, -4 },
              { 105078, 10, -4 },
              { 70022, 10, -4 },
              { 125972, 10, -4 },
              { 128208, 10, -4 },
              { 11973, 10, -3 },
              { 11973, 10, -3 },
              { 128208, 10, -4 },
              { 125972, 10, -4 }
            },
            y {
              { -2366, 10, -3 },
              { -3352, 10, -4 },
              { 634, 10, -3 },
              { 6648, 10, -4 },
              { 15289, 10, -4 },
              { 6686, 10, -4 },
              { 23968, 10, -4 },
              { 15366, 10, -4 },
              { 24007, 10, -4 },
              { 1615, 10, -4 },
              { -3419, 10, -4 },
              { -8452, 10, -4 },
              { -866, 10, -3 },
              { -866, 10, -3 },
              { -1866, 10, -3 },
              { -3314, 10, -4 },
              { -1866, 10, -3 },
              { -366, 10, -3 },
              { -18868, 10, -4 },
              { -8452, 10, -4 },
              { -18868, 10, -4 },
              { -3314, 10, -4 },
              { -24007, 10, -4 },
              { -24007, 10, -4 },
              { -3419, 10, -4 },
              { -23902, 10, -4 },
              { 11285, 10, -4 },
              { 19256, 10, -4 },
              { 4588, 10, -4 },
              { 577, 10, -4 },
              { 26066, 10, -4 },
              { 30078, 10, -4 },
              { 1937, 10, -3 },
              { 11399, 10, -4 },
              { 30108, 10, -4 },
              { 2615, 10, -3 },
              { -6431, 10, -4 },
              { 2886, 10, -4 },
              { -21989, 10, -4 },
              { 2886, 10, -4 },
              { -30206, 10, -4 },
              { -30206, 10, -4 },
              { -8776, 10, -4 },
              { -298, 10, -4 },
              { 1939, 10, -4 },
              { -29259, 10, -4 },
              { -27022, 10, -4 },
              { -18544, 10, -4 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                1,
                1,
                12,
                12,
                13,
                13,
                13,
                14,
                14,
                14,
                15,
                17,
                19,
                20,
                20,
                21
              },
              aid2 {
                15,
                17,
                16,
                19,
                15,
                16,
                18,
                17,
                18,
                22,
                23,
                24,
                23,
                21,
                22,
                24
              }
            }
          }
        }
      }
    },
    charge 0,
    props {
      {
        urn {
          label "Compound",
          name "Canonicalized",
          datatype uint,
          release "2010.01.29"
        },
        value ival 1
      },
      {
        urn {
          label "Compound Complexity",
          datatype double,
          implementation "E_COMPLEXITY",
          version "3.4.6.11",
          software "Cactvs",
          source "xemistry.com",
          release "2019.06.18"
        },
        value fval { 608, 10, 0 }
      },
      {
        urn {
          label "Count",
          name "Hydrogen Bond Acceptor",
          datatype uint,
          implementation "E_NHACCEPTORS",
          version "3.4.6.11",
          software "Cactvs",
          source "xemistry.com",
          release "2019.06.18"
        },
        value ival 3
      },
      {
        urn {
          label "Count",
          name "Hydrogen Bond Donor",
          datatype uint,
          implementation "E_NHDONORS",
          version "3.4.6.11",
          software "Cactvs",
          source "xemistry.com",
          release "2019.06.18"
        },
        value ival 1
      },
      {
        urn {
          label "Count",
          name "Rotatable Bond",
          datatype uint,
          implementation "E_NROTBONDS",
          version "3.4.6.11",
          software "Cactvs",
          source "xemistry.com",
          release "2019.06.18"
        },
        value ival 2
      },
      {
        urn {
          label "Fingerprint",
          name "SubStructure Keys",
          datatype fingerprint,
          parameters "extended 2",
          implementation "E_SCREEN",
          version "3.4.6.11",
          software "Cactvs",
          source "xemistry.com",
          release "2019.06.18"
        },
        value binary '00000371E07830004000000000000000000000000000000000003460
C1000000000000914000001A04000800000C4480D800320180000208C812A05200080200002408
100888190000C8082032A0151080610024800028898788C8C08ED000028000140000A000050000
280000000000000000'H
      },
      {
        urn {
          label "IUPAC Name",
          name "Allowed",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "7-[2-(1-hydroxycyclohexyl)ethynyl]-2,3-dimethyl-thioxanthe
n-9-one"
      },
      {
        urn {
          label "IUPAC Name",
          name "CAS-like Style",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "7-[2-(1-hydroxycyclohexyl)ethynyl]-2,3-dimethyl-9-thioxant
henone"
      },
      {
        urn {
          label "IUPAC Name",
          name "Markup",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "7-[2-(1-hydroxycyclohexyl)ethynyl]-2,3-dimethylthioxanthen
-9-one"
      },
      {
        urn {
          label "IUPAC Name",
          name "Preferred",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "7-[2-(1-hydroxycyclohexyl)ethynyl]-2,3-dimethylthioxanthen
-9-one"
      },
      {
        urn {
          label "IUPAC Name",
          name "Systematic",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "2,3-dimethyl-7-[2-(1-oxidanylcyclohexyl)ethynyl]thioxanthe
n-9-one"
      },
      {
        urn {
          label "IUPAC Name",
          name "Traditional",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "7-[2-(1-hydroxycyclohexyl)ethynyl]-2,3-dimethyl-thioxanthe
n-9-one"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.5",
          software "InChI",
          source "iupac.org",
          release "2019.06.18"
        },
        value sval "InChI=1S/C23H22O2S/c1-15-12-18-21(13-16(15)2)26-20-7-6-17(
14-19(20)22(18)24)8-11-23(25)9-4-3-5-10-23/h6-7,12-14,25H,3-5,9-10H2,1-2H3"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.5",
          software "InChI",
          source "iupac.org",
          release "2019.06.18"
        },
        value sval "FOVVLARPCLEDCJ-UHFFFAOYSA-N"
      },
      {
        urn {
          label "Log P",
          name "XLogP3-AA",
          datatype double,
          version "3.0",
          source "sioc-ccbg.ac.cn",
          release "2019.06.18"
        },
        value fval { 53, 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 "362.13405111"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2019.06.18"
        },
        value sval "C23H22O2S"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "362.5"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.1.5",
          software "OEChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "CC1=CC2=C(C=C1C)SC3=C(C2=O)C=C(C=C3)C#CC4(CCCCC4)O"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.1.5",
          software "OEChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "CC1=CC2=C(C=C1C)SC3=C(C2=O)C=C(C=C3)C#CC4(CCCCC4)O"
      },
      {
        urn {
          label "Topological",
          name "Polar Surface Area",
          datatype double,
          implementation "E_TPSA",
          version "3.4.6.11",
          software "Cactvs",
          source "xemistry.com",
          release "2019.06.18"
        },
        value fval { 626, 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 "362.13405111"
      }
    },
    count {
      heavy-atom 26,
      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
    }
  }
}