PC-Compounds ::= {
  {
    id {
      id cid 70181222
    },
    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 {
        s,
        s,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        3,
        4,
        4,
        5,
        6,
        6,
        7,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        10,
        10,
        11,
        11,
        12,
        12,
        13,
        13,
        13,
        14,
        14,
        15,
        15,
        17,
        17,
        18,
        19,
        19,
        20,
        21,
        21,
        22,
        22,
        24,
        24,
        25
      },
      aid2 {
        10,
        16,
        16,
        17,
        9,
        11,
        23,
        44,
        23,
        16,
        18,
        8,
        9,
        26,
        27,
        10,
        28,
        29,
        30,
        31,
        32,
        33,
        12,
        14,
        13,
        15,
        23,
        34,
        35,
        19,
        36,
        20,
        37,
        18,
        21,
        22,
        20,
        38,
        39,
        24,
        40,
        25,
        41,
        25,
        42,
        43
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        double,
        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,
          44
        },
        conformers {
          {
            x {
              { 62619, 10, -4 },
              { 46783, 10, -4 },
              { 97619, 10, -4 },
              { 107619, 10, -4 },
              { 122619, 10, -4 },
              { 46783, 10, -4 },
              { 82619, 10, -4 },
              { 77619, 10, -4 },
              { 92619, 10, -4 },
              { 67619, 10, -4 },
              { 107619, 10, -4 },
              { 112619, 10, -4 },
              { 107619, 10, -4 },
              { 112619, 10, -4 },
              { 122619, 10, -4 },
              { 52619, 10, -4 },
              { 3732, 10, -3 },
              { 3732, 10, -3 },
              { 122619, 10, -4 },
              { 127619, 10, -4 },
              { 2866, 10, -3 },
              { 2866, 10, -3 },
              { 112619, 10, -4 },
              { 2, 10, 0 },
              { 2, 10, 0 },
              { 76793, 10, -4 },
              { 83695, 10, -4 },
              { 83445, 10, -4 },
              { 76542, 10, -4 },
              { 98445, 10, -4 },
              { 91542, 10, -4 },
              { 61793, 10, -4 },
              { 68695, 10, -4 },
              { 102869, 10, -4 },
              { 102869, 10, -4 },
              { 109519, 10, -4 },
              { 125719, 10, -4 },
              { 125719, 10, -4 },
              { 133819, 10, -4 },
              { 2866, 10, -3 },
              { 2866, 10, -3 },
              { 14631, 10, -4 },
              { 14631, 10, -4 },
              { 110719, 10, -4 }
            },
            y {
              { 27996, 10, -4 },
              { 36043, 10, -4 },
              { 2015, 10, -4 },
              { -32626, 10, -4 },
              { -23966, 10, -4 },
              { 19948, 10, -4 },
              { 10675, 10, -4 },
              { 19335, 10, -4 },
              { 10675, 10, -4 },
              { 19335, 10, -4 },
              { 2015, 10, -4 },
              { -6645, 10, -4 },
              { -15306, 10, -4 },
              { 10675, 10, -4 },
              { -6645, 10, -4 },
              { 27996, 10, -4 },
              { 32996, 10, -4 },
              { 22996, 10, -4 },
              { 10675, 10, -4 },
              { 2015, 10, -4 },
              { 37996, 10, -4 },
              { 17996, 10, -4 },
              { -23966, 10, -4 },
              { 32996, 10, -4 },
              { 22996, 10, -4 },
              { 8555, 10, -4 },
              { 4569, 10, -4 },
              { 21456, 10, -4 },
              { 25441, 10, -4 },
              { 12796, 10, -4 },
              { 16781, 10, -4 },
              { 17215, 10, -4 },
              { 1323, 10, -3 },
              { -1132, 10, -3 },
              { -19291, 10, -4 },
              { 16044, 10, -4 },
              { -12015, 10, -4 },
              { 16044, 10, -4 },
              { 2015, 10, -4 },
              { 44196, 10, -4 },
              { 11796, 10, -4 },
              { 36096, 10, -4 },
              { 19896, 10, -4 },
              { -37996, 10, -4 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                2,
                2,
                6,
                6,
                11,
                11,
                12,
                14,
                15,
                17,
                17,
                18,
                19,
                21,
                22,
                24
              },
              aid2 {
                16,
                17,
                16,
                18,
                12,
                14,
                15,
                19,
                20,
                18,
                21,
                22,
                20,
                24,
                25,
                25
              }
            }
          }
        }
      }
    },
    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 { 424, 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 1
      },
      {
        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 9
      },
      {
        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 '00000371E07A30006000000000000000000000000001600000003060
0000000000005801F400001E04000800000C0CA5DE02B0CFB2081608AC0324F24C0083F9A0612A
3848983D366C980C26B2E4B59B867828E4C01148E807DAC8A08E00000000000801000000000000
100200000000000000'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-[4-(1,3-benzothiazol-2-ylsulfanyl)butoxy]phenyl]aceti
c 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-[4-(1,3-benzothiazol-2-ylthio)butoxy]phenyl]acetic
 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-[4-(1,3-benzothiazol-2-ylsulfanyl)butoxy]phenyl]aceti
c 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-[4-(1,3-benzothiazol-2-ylsulfanyl)butoxy]phenyl]aceti
c 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-[4-(1,3-benzothiazol-2-ylsulfanyl)butoxy]phenyl]ethan
oic 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-[4-(1,3-benzothiazol-2-ylthio)butoxy]phenyl]acetic
 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/C19H19NO3S2/c21-18(22)13-14-7-1-3-9-16(14)23-11-5
-6-12-24-19-20-15-8-2-4-10-17(15)25-19/h1-4,7-10H,5-6,11-13H2,(H,21,22)"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "BOGGNOGJOGMUSQ-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 { 51, 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 "373.08063582"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "C19H19NO3S2"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "373.5"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "C1=CC=C(C(=C1)CC(=O)O)OCCCCSC2=NC3=CC=CC=C3S2"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "C1=CC=C(C(=C1)CC(=O)O)OCCCCSC2=NC3=CC=CC=C3S2"
      },
      {
        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 { 113, 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 "373.08063582"
      }
    },
    count {
      heavy-atom 25,
      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
    }
  }
}