PC-Compounds ::= {
  {
    id {
      id cid 39964684
    },
    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 {
        s,
        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,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        1,
        1,
        2,
        2,
        3,
        3,
        6,
        7,
        7,
        8,
        8,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        13,
        13,
        14,
        15,
        15,
        16,
        16,
        16,
        17,
        17,
        19,
        19,
        20,
        20,
        21,
        21,
        22,
        23,
        24,
        25,
        25,
        26,
        26,
        27,
        27,
        28
      },
      aid2 {
        4,
        5,
        8,
        16,
        12,
        13,
        17,
        18,
        18,
        12,
        14,
        9,
        11,
        15,
        18,
        12,
        19,
        20,
        21,
        29,
        14,
        25,
        26,
        22,
        30,
        31,
        32,
        33,
        23,
        24,
        23,
        34,
        24,
        35,
        22,
        36,
        37,
        38,
        39,
        27,
        40,
        28,
        41,
        28,
        42,
        43
      },
      order {
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        double,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        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
        },
        conformers {
          {
            x {
              { 107619, 10, -4 },
              { 46783, 10, -4 },
              { 92619, 10, -4 },
              { 116279, 10, -4 },
              { 98958, 10, -4 },
              { 92619, 10, -4 },
              { 46783, 10, -4 },
              { 112619, 10, -4 },
              { 107619, 10, -4 },
              { 62619, 10, -4 },
              { 122619, 10, -4 },
              { 52619, 10, -4 },
              { 3732, 10, -3 },
              { 3732, 10, -3 },
              { 112619, 10, -4 },
              { 102619, 10, -4 },
              { 82619, 10, -4 },
              { 97619, 10, -4 },
              { 67619, 10, -4 },
              { 67619, 10, -4 },
              { 127619, 10, -4 },
              { 122619, 10, -4 },
              { 77619, 10, -4 },
              { 77619, 10, -4 },
              { 2866, 10, -3 },
              { 2866, 10, -3 },
              { 2, 10, 0 },
              { 2, 10, 0 },
              { 125719, 10, -4 },
              { 109519, 10, -4 },
              { 97249, 10, -4 },
              { 99519, 10, -4 },
              { 107988, 10, -4 },
              { 64519, 10, -4 },
              { 64519, 10, -4 },
              { 133819, 10, -4 },
              { 125719, 10, -4 },
              { 80719, 10, -4 },
              { 80719, 10, -4 },
              { 2866, 10, -3 },
              { 2866, 10, -3 },
              { 14631, 10, -4 },
              { 14631, 10, -4 }
            },
            y {
              { -1366, 10, -3 },
              { 20368, 10, -4 },
              { 1232, 10, -3 },
              { -1866, 10, -3 },
              { -866, 10, -3 },
              { -5, 10, -1 },
              { 4273, 10, -4 },
              { -5, 10, -1 },
              { 366, 10, -3 },
              { 1232, 10, -3 },
              { -5, 10, -1 },
              { 1232, 10, -3 },
              { 1732, 10, -3 },
              { 7321, 10, -4 },
              { 1232, 10, -3 },
              { -2232, 10, -3 },
              { 1232, 10, -3 },
              { 366, 10, -3 },
              { 366, 10, -3 },
              { 20981, 10, -4 },
              { 366, 10, -3 },
              { 1232, 10, -3 },
              { 366, 10, -3 },
              { 20981, 10, -4 },
              { 2232, 10, -3 },
              { 2321, 10, -4 },
              { 1732, 10, -3 },
              { 7321, 10, -4 },
              { -10369, 10, -4 },
              { 1769, 10, -3 },
              { -1922, 10, -3 },
              { -2769, 10, -3 },
              { -2542, 10, -3 },
              { -1709, 10, -4 },
              { 2635, 10, -3 },
              { 366, 10, -3 },
              { 1769, 10, -3 },
              { -1709, 10, -4 },
              { 2635, 10, -3 },
              { 28521, 10, -4 },
              { -3879, 10, -4 },
              { 2042, 10, -3 },
              { 4221, 10, -4 }
            },
            style {
              annotation {
                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,
                7,
                7,
                8,
                8,
                9,
                10,
                10,
                11,
                13,
                13,
                14,
                15,
                17,
                17,
                19,
                20,
                21,
                25,
                26,
                27
              },
              aid2 {
                12,
                13,
                12,
                14,
                9,
                11,
                15,
                19,
                20,
                21,
                14,
                25,
                26,
                22,
                23,
                24,
                23,
                24,
                22,
                27,
                28,
                28
              }
            }
          }
        }
      }
    },
    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 { 654, 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 6
      },
      {
        urn {
          label "Count",
          name "Hydrogen Bond Donor",
          datatype uint,
          implementation "E_NHDONORS",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.10.14"
        },
        value ival 0
      },
      {
        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 '00000371C07A38006000000000000000000000000001600000003060
C000000000005801F400001E04000000000C0C81DE00B2CFB208140AAC0324F24C70C3F8A0652A
3848983D366CD80C26B2E4B59B863B28E4C011E8E98798D8228E20000000000401004000000000
080200000000000000'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-(1,3-benzothiazol-2-yl)phenyl] 2-methylsulfonylbenzoate"
      },
      {
        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-methylsulfonylbenzoic acid
 [4-(1,3-benzothiazol-2-yl)phenyl] 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 "[4-(1,3-benzothiazol-2-yl)phenyl] 2-methylsulfonylbenzoate"
      },
      {
        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-(1,3-benzothiazol-2-yl)phenyl] 2-methylsulfonylbenzoate"
      },
      {
        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-(1,3-benzothiazol-2-yl)phenyl] 2-methylsulfonylbenzoate"
      },
      {
        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-mesylbenzoic acid [4-(1,3-benzothiazol-2-yl)phenyl] 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/C21H15NO4S2/c1-28(24,25)19-9-5-2-6-16(19)21(23)26
-15-12-10-14(11-13-15)20-22-17-7-3-4-8-18(17)27-20/h2-13H,1H3"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "UOCJZAYMLODFQE-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 { 47, 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 "409.04425031"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "C21H15NO4S2"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "409.5"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "CS(=O)(=O)C1=CC=CC=C1C(=O)OC2=CC=C(C=C2)C3=NC4=CC=CC=C4S3"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "CS(=O)(=O)C1=CC=CC=C1C(=O)OC2=CC=C(C=C2)C3=NC4=CC=CC=C4S3"
      },
      {
        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 { 11, 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 "409.04425031"
      }
    },
    count {
      heavy-atom 28,
      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
    }
  }
}