PC-Compounds ::= {
  {
    id {
      id cid 54439048
    },
    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
      },
      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,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        3,
        4,
        5,
        5,
        6,
        7,
        7,
        8,
        8,
        9,
        10,
        10,
        10,
        11,
        11,
        11,
        13,
        13,
        15,
        15,
        16,
        16,
        17,
        17,
        18,
        18,
        19,
        19,
        20,
        21,
        21,
        21,
        22,
        23
      },
      aid2 {
        8,
        12,
        10,
        12,
        11,
        13,
        14,
        24,
        37,
        24,
        9,
        12,
        9,
        15,
        16,
        14,
        25,
        26,
        14,
        27,
        28,
        17,
        18,
        19,
        29,
        20,
        30,
        22,
        31,
        23,
        32,
        20,
        33,
        34,
        22,
        23,
        24,
        35,
        36
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        double,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        double,
        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
        },
        conformers {
          {
            x {
              { 46783, 10, -4 },
              { 62619, 10, -4 },
              { 92619, 10, -4 },
              { 82619, 10, -4 },
              { 122619, 10, -4 },
              { 107619, 10, -4 },
              { 46783, 10, -4 },
              { 3732, 10, -3 },
              { 3732, 10, -3 },
              { 67619, 10, -4 },
              { 82619, 10, -4 },
              { 52619, 10, -4 },
              { 97619, 10, -4 },
              { 77619, 10, -4 },
              { 2866, 10, -3 },
              { 2866, 10, -3 },
              { 107619, 10, -4 },
              { 92619, 10, -4 },
              { 2, 10, 0 },
              { 2, 10, 0 },
              { 107619, 10, -4 },
              { 112619, 10, -4 },
              { 97619, 10, -4 },
              { 112619, 10, -4 },
              { 61793, 10, -4 },
              { 68695, 10, -4 },
              { 76793, 10, -4 },
              { 83695, 10, -4 },
              { 2866, 10, -3 },
              { 2866, 10, -3 },
              { 110719, 10, -4 },
              { 86419, 10, -4 },
              { 14631, 10, -4 },
              { 14631, 10, -4 },
              { 118819, 10, -4 },
              { 94519, 10, -4 },
              { 125719, 10, -4 }
            },
            y {
              { 33358, 10, -4 },
              { 25311, 10, -4 },
              { 799, 10, -3 },
              { 25311, 10, -4 },
              { -26651, 10, -4 },
              { -35311, 10, -4 },
              { 17264, 10, -4 },
              { 30311, 10, -4 },
              { 20311, 10, -4 },
              { 16651, 10, -4 },
              { 799, 10, -3 },
              { 25311, 10, -4 },
              { -67, 10, -3 },
              { 16651, 10, -4 },
              { 35311, 10, -4 },
              { 15311, 10, -4 },
              { -67, 10, -3 },
              { -933, 10, -3 },
              { 30311, 10, -4 },
              { 20311, 10, -4 },
              { -1799, 10, -3 },
              { -933, 10, -3 },
              { -1799, 10, -3 },
              { -26651, 10, -4 },
              { 1453, 10, -3 },
              { 10545, 10, -4 },
              { 587, 10, -3 },
              { 1885, 10, -4 },
              { 41511, 10, -4 },
              { 9111, 10, -4 },
              { 4699, 10, -4 },
              { -933, 10, -3 },
              { 33411, 10, -4 },
              { 17211, 10, -4 },
              { -933, 10, -3 },
              { -2336, 10, -3 },
              { -3202, 10, -3 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                1,
                1,
                7,
                7,
                8,
                8,
                9,
                13,
                13,
                15,
                16,
                17,
                18,
                19,
                21,
                21
              },
              aid2 {
                8,
                12,
                9,
                12,
                9,
                15,
                16,
                17,
                18,
                19,
                20,
                22,
                23,
                20,
                22,
                23
              }
            }
          }
        }
      }
    },
    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 { 454, 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 7
      },
      {
        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 7
      },
      {
        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
0000000000005801F400001E04000800000C0CA5DE02B0CFB2081608AC03A4F24C0283F9A0652A
3848983D766CD80C26B2E4B59F867928E4C01148F98798EC2CCE20000000000001004000000000
000200000000000000'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-[3-(1,3-benzothiazol-2-ylsulfanyl)-2-oxo-propoxy]benzoic
 acid"
      },
      {
        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 "4-[3-(1,3-benzothiazol-2-ylthio)-2-oxopropoxy]benzoic acid"
      },
      {
        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-[3-(1,3-benzothiazol-2-ylsulfanyl)-2-oxopropoxy]benzoic
 acid"
      },
      {
        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-[3-(1,3-benzothiazol-2-ylsulfanyl)-2-oxopropoxy]benzoic
 acid"
      },
      {
        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-[3-(1,3-benzothiazol-2-ylsulfanyl)-2-oxidanylidene-propo
xy]benzoic acid"
      },
      {
        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 "4-[3-(1,3-benzothiazol-2-ylthio)-2-keto-propoxy]benzoic
 acid"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "InChI=1S/C17H13NO4S2/c19-12(9-22-13-7-5-11(6-8-13)16(20)21
)10-23-17-18-14-3-1-2-4-15(14)24-17/h1-8H,9-10H2,(H,20,21)"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "WMTYBGUYCHOUFQ-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 { 42, 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 "359.02860024"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "C17H13NO4S2"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "359.4"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "C1=CC=C2C(=C1)N=C(S2)SCC(=O)COC3=CC=C(C=C3)C(=O)O"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "C1=CC=C2C(=C1)N=C(S2)SCC(=O)COC3=CC=C(C=C3)C(=O)O"
      },
      {
        urn {
          label "Topological",
          name "Polar Surface Area",
          datatype double,
          implementation "E_TPSA",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.10.14"
        },
        value fval { 13, 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 "359.02860024"
      }
    },
    count {
      heavy-atom 24,
      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
    }
  }
}