PC-Compounds ::= {
  {
    id {
      id cid 53301931
    },
    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
      },
      element {
        br,
        s,
        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,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        2,
        2,
        3,
        4,
        4,
        5,
        5,
        6,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        13,
        14,
        14,
        15,
        15,
        15,
        16,
        16,
        16,
        17,
        17,
        21,
        22,
        22,
        23,
        24,
        24,
        25,
        25,
        26,
        26,
        27
      },
      aid2 {
        23,
        13,
        18,
        20,
        10,
        14,
        19,
        39,
        19,
        21,
        18,
        20,
        38,
        20,
        21,
        40,
        11,
        15,
        16,
        12,
        28,
        29,
        13,
        17,
        14,
        30,
        31,
        32,
        33,
        34,
        35,
        36,
        37,
        18,
        19,
        22,
        23,
        24,
        25,
        26,
        41,
        27,
        42,
        27,
        43,
        44
      },
      order {
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        double,
        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
        },
        conformers {
          {
            x {
              { 102619, 10, -4 },
              { 56783, 10, -4 },
              { 72619, 10, -4 },
              { 3, 10, 0 },
              { 53211, 10, -4 },
              { 69674, 10, -4 },
              { 87619, 10, -4 },
              { 72619, 10, -4 },
              { 87619, 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 },
              { 92619, 10, -4 },
              { 102619, 10, -4 },
              { 107619, 10, -4 },
              { 107619, 10, -4 },
              { 117619, 10, -4 },
              { 117619, 10, -4 },
              { 122619, 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 },
              { 55137, 10, -4 },
              { 90719, 10, -4 },
              { 104519, 10, -4 },
              { 120719, 10, -4 },
              { 120719, 10, -4 },
              { 128819, 10, -4 }
            },
            y {
              { -32765, 10, -4 },
              { -6171, 10, -4 },
              { -15444, 10, -4 },
              { -3124, 10, -4 },
              { 26872, 10, -4 },
              { 21491, 10, -4 },
              { -24105, 10, -4 },
              { 1876, 10, -4 },
              { -6784, 10, -4 },
              { 6876, 10, -4 },
              { 11876, 10, -4 },
              { 6876, 10, -4 },
              { -3124, 10, -4 },
              { -8124, 10, -4 },
              { 6876, 10, -4 },
              { 15536, 10, -4 },
              { 9923, 10, -4 },
              { 1876, 10, -4 },
              { 19429, 10, -4 },
              { -6784, 10, -4 },
              { -15444, 10, -4 },
              { -15444, 10, -4 },
              { -24105, 10, -4 },
              { -6784, 10, -4 },
              { -24105, 10, -4 },
              { -6784, 10, -4 },
              { -15444, 10, -4 },
              { 16626, 10, -4 },
              { 16626, 10, -4 },
              { -12873, 10, -4 },
              { -12873, 10, -4 },
              { 13076, 10, -4 },
              { 6876, 10, -4 },
              { 676, 10, -4 },
              { 18636, 10, -4 },
              { 20906, 10, -4 },
              { 12436, 10, -4 },
              { 7245, 10, -4 },
              { 32765, 10, -4 },
              { -1415, 10, -4 },
              { -1415, 10, -4 },
              { -29474, 10, -4 },
              { -1415, 10, -4 },
              { -15444, 10, -4 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                2,
                2,
                12,
                12,
                17,
                22,
                22,
                23,
                24,
                25,
                26
              },
              aid2 {
                13,
                18,
                13,
                17,
                18,
                23,
                24,
                25,
                26,
                27,
                27
              }
            }
          }
        }
      }
    },
    charge 0,
    props {
      {
        urn {
          label "Compound",
          name "Canonicalized",
          datatype uint,
          release "2019.01.04"
        },
        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 6
      },
      {
        urn {
          label "Count",
          name "Hydrogen Bond Donor",
          datatype uint,
          implementation "E_NHDONORS",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.05.07"
        },
        value ival 3
      },
      {
        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 3
      },
      {
        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 '00000371E07B38006010000000000000000000000001200000003440
0000000000004801C000001E0450080001AC44A1D802338982C006088C0221D258008300806508
1D088811004CE888263AE0B5998671886EC10368FBF798FC1ECE80000000000080000000000000
010000000000000000'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 "2-[(2-bromobenzoyl)carbamothioylamino]-5,5-dimethyl-4,7-di
hydrothieno[2,3-c]pyran-3-carboxylic acid"
      },
      {
        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 "2-[[[[(2-bromophenyl)-oxomethyl]amino]-sulfanylidenemethyl
]amino]-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carboxylic acid"
      },
      {
        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 "2-[(2-bromobenzoyl)carbamothioylamino]-5,5-dimethyl-4,7-di
hydrothieno[2,3-c]pyran-3-carboxylic acid"
      },
      {
        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 "2-[(2-bromobenzoyl)carbamothioylamino]-5,5-dimethyl-4,7-di
hydrothieno[2,3-c]pyran-3-carboxylic acid"
      },
      {
        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 "2-[(2-bromophenyl)carbonylcarbamothioylamino]-5,5-dimethyl
-4,7-dihydrothieno[2,3-c]pyran-3-carboxylic acid"
      },
      {
        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 "2-[(2-bromobenzoyl)thiocarbamoylamino]-5,5-dimethyl-4,7-di
hydrothieno[2,3-c]pyran-3-carboxylic acid"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "InChI=1S/C18H17BrN2O4S2/c1-18(2)7-10-12(8-25-18)27-15(13(1
0)16(23)24)21-17(26)20-14(22)9-5-3-4-6-11(9)19/h3-6H,7-8H2,1-2H3,(H,23,24)(H2,
20,21,22,26)"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "PFJXMROQYHTWLP-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 { 41, 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 "467.98131"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "C18H17BrN2O4S2"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "469.4"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "CC1(CC2=C(CO1)SC(=C2C(=O)O)NC(=S)NC(=O)C3=CC=CC=C3Br)C"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "CC1(CC2=C(CO1)SC(=C2C(=O)O)NC(=S)NC(=O)C3=CC=CC=C3Br)C"
      },
      {
        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 { 148, 10, 0 }
      },
      {
        urn {
          label "Weight",
          name "MonoIsotopic",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "467.98131"
      }
    },
    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
    }
  }
}