PC-Compounds ::= {
  {
    id {
      id cid 1068322
    },
    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
      },
      element {
        br,
        s,
        o,
        o,
        o,
        o,
        n,
        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,
        2,
        2,
        3,
        3,
        4,
        4,
        5,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        11,
        12,
        12,
        13,
        13,
        13,
        14,
        14,
        14,
        15,
        15,
        18,
        19,
        19,
        19,
        20,
        20,
        21,
        21,
        21,
        22,
        22,
        23,
        23,
        24,
        24,
        25,
        25
      },
      aid2 {
        26,
        11,
        16,
        8,
        12,
        17,
        19,
        17,
        18,
        16,
        18,
        37,
        9,
        13,
        14,
        10,
        27,
        28,
        11,
        15,
        12,
        29,
        30,
        31,
        32,
        33,
        34,
        35,
        36,
        16,
        17,
        20,
        21,
        38,
        39,
        22,
        23,
        42,
        43,
        44,
        24,
        40,
        25,
        41,
        26,
        45,
        26,
        46
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        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,
          45,
          46
        },
        conformers {
          {
            x {
              { 117619, 10, -4 },
              { 56783, 10, -4 },
              { 3, 10, 0 },
              { 53211, 10, -4 },
              { 69674, 10, -4 },
              { 72619, 10, -4 },
              { 72619, 10, -4 },
              { 3, 10, 0 },
              { 3866, 10, -3 },
              { 4732, 10, -3 },
              { 4732, 10, -3 },
              { 3866, 10, -3 },
              { 2, 10, 0 },
              { 25, 10, -1 },
              { 56783, 10, -4 },
              { 62619, 10, -4 },
              { 59889, 10, -4 },
              { 77619, 10, -4 },
              { 56318, 10, -4 },
              { 87619, 10, -4 },
              { 49639, 10, -4 },
              { 92619, 10, -4 },
              { 92619, 10, -4 },
              { 102619, 10, -4 },
              { 102619, 10, -4 },
              { 107619, 10, -4 },
              { 42646, 10, -4 },
              { 34675, 10, -4 },
              { 34675, 10, -4 },
              { 42646, 10, -4 },
              { 2, 10, 0 },
              { 138, 10, -2 },
              { 2, 10, 0 },
              { 30369, 10, -4 },
              { 219, 10, -2 },
              { 19631, 10, -4 },
              { 75719, 10, -4 },
              { 61787, 10, -4 },
              { 60143, 10, -4 },
              { 89519, 10, -4 },
              { 89519, 10, -4 },
              { 54254, 10, -4 },
              { 45498, 10, -4 },
              { 45024, 10, -4 },
              { 105719, 10, -4 },
              { 105719, 10, -4 }
            },
            y {
              { -20972, 10, -4 },
              { -20359, 10, -4 },
              { -17312, 10, -4 },
              { 12684, 10, -4 },
              { 7303, 10, -4 },
              { -29632, 10, -4 },
              { -12312, 10, -4 },
              { -7312, 10, -4 },
              { -2312, 10, -4 },
              { -7312, 10, -4 },
              { -17312, 10, -4 },
              { -22312, 10, -4 },
              { -7312, 10, -4 },
              { 1349, 10, -4 },
              { -4264, 10, -4 },
              { -12312, 10, -4 },
              { 5241, 10, -4 },
              { -20972, 10, -4 },
              { 22189, 10, -4 },
              { -20972, 10, -4 },
              { 29632, 10, -4 },
              { -29632, 10, -4 },
              { -12312, 10, -4 },
              { -29632, 10, -4 },
              { -12312, 10, -4 },
              { -20972, 10, -4 },
              { 2438, 10, -4 },
              { 2438, 10, -4 },
              { -27061, 10, -4 },
              { -27061, 10, -4 },
              { -1112, 10, -4 },
              { -7312, 10, -4 },
              { -13512, 10, -4 },
              { 4449, 10, -4 },
              { 6718, 10, -4 },
              { -1751, 10, -4 },
              { -6942, 10, -4 },
              { 19269, 10, -4 },
              { 27068, 10, -4 },
              { -35002, 10, -4 },
              { -6942, 10, -4 },
              { 33773, 10, -4 },
              { 34247, 10, -4 },
              { 25492, 10, -4 },
              { -35002, 10, -4 },
              { -6942, 10, -4 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                2,
                2,
                10,
                10,
                15,
                20,
                20,
                22,
                23,
                24,
                25
              },
              aid2 {
                11,
                16,
                11,
                15,
                16,
                22,
                23,
                24,
                25,
                26,
                26
              }
            }
          }
        }
      }
    },
    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 { 536, 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 5
      },
      {
        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 5
      },
      {
        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 '00000371E07A38004010000000000000000000000001200000003440
0000000000004801C000001E0450000001AC44A1D802328982C004088C0221D258008300806508
1D088811004CE808263AE0B59986318866C401E8EBD798FC1ECE82000000000000000400000000
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 "ethyl
 2-[(4-bromobenzoyl)amino]-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carbox
ylate"
      },
      {
        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 "2-[[(4-bromophenyl)-oxomethyl]amino]-5,5-dimethyl-4,7-dihy
drothieno[2,3-c]pyran-3-carboxylic acid ethyl ester"
      },
      {
        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 "ethyl
 2-[(4-bromobenzoyl)amino]-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carbox
ylate"
      },
      {
        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 "ethyl
 2-[(4-bromobenzoyl)amino]-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carbox
ylate"
      },
      {
        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 "ethyl
 2-[(4-bromophenyl)carbonylamino]-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3
-carboxylate"
      },
      {
        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 "2-[(4-bromobenzoyl)amino]-5,5-dimethyl-4,7-dihydrothieno[2
,3-c]pyran-3-carboxylic acid ethyl ester"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "InChI=1S/C19H20BrNO4S/c1-4-24-18(23)15-13-9-19(2,3)25-10-1
4(13)26-17(15)21-16(22)11-5-7-12(20)8-6-11/h5-8H,4,9-10H2,1-3H3,(H,21,22)"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "LCYQNLDWQPJOTP-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 { 46, 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 "437.02964"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "C19H20BrNO4S"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "438.3"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "CCOC(=O)C1=C(SC2=C1CC(OC2)(C)C)NC(=O)C3=CC=C(C=C3)Br"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "CCOC(=O)C1=C(SC2=C1CC(OC2)(C)C)NC(=O)C3=CC=C(C=C3)Br"
      },
      {
        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 { 929, 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 "437.02964"
      }
    },
    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
    }
  }
}