PC-Compounds ::= {
  {
    id {
      id cid 60378875
    },
    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
      },
      element {
        s,
        s,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        3,
        4,
        4,
        5,
        6,
        6,
        7,
        8,
        8,
        9,
        10,
        11,
        11,
        12,
        12,
        13,
        13,
        14,
        14,
        14,
        15,
        15,
        16,
        17,
        17,
        18,
        19,
        19,
        21,
        21,
        22,
        22,
        23,
        24,
        24,
        24
      },
      aid2 {
        8,
        10,
        11,
        14,
        17,
        20,
        18,
        24,
        20,
        9,
        10,
        25,
        9,
        12,
        13,
        11,
        26,
        27,
        15,
        28,
        16,
        29,
        20,
        30,
        31,
        16,
        32,
        33,
        18,
        19,
        21,
        23,
        34,
        22,
        35,
        23,
        25,
        36,
        37,
        38,
        39
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        triple,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        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,
          38,
          39
        },
        conformers {
          {
            x {
              { 46783, 10, -4 },
              { 67619, 10, -4 },
              { 92619, 10, -4 },
              { 82619, 10, -4 },
              { 77619, 10, -4 },
              { 46783, 10, -4 },
              { 117619, 10, -4 },
              { 3732, 10, -3 },
              { 3732, 10, -3 },
              { 52619, 10, -4 },
              { 62619, 10, -4 },
              { 2866, 10, -3 },
              { 2866, 10, -3 },
              { 77619, 10, -4 },
              { 2, 10, 0 },
              { 2, 10, 0 },
              { 97619, 10, -4 },
              { 92619, 10, -4 },
              { 107619, 10, -4 },
              { 82619, 10, -4 },
              { 97619, 10, -4 },
              { 107619, 10, -4 },
              { 112619, 10, -4 },
              { 77619, 10, -4 },
              { 112619, 10, -4 },
              { 68445, 10, -4 },
              { 61542, 10, -4 },
              { 2866, 10, -3 },
              { 2866, 10, -3 },
              { 83445, 10, -4 },
              { 76542, 10, -4 },
              { 14631, 10, -4 },
              { 14631, 10, -4 },
              { 110719, 10, -4 },
              { 94519, 10, -4 },
              { 118819, 10, -4 },
              { 72249, 10, -4 },
              { 74519, 10, -4 },
              { 82988, 10, -4 }
            },
            y {
              { 33358, 10, -4 },
              { 16651, 10, -4 },
              { 799, 10, -3 },
              { -933, 10, -3 },
              { -67, 10, -3 },
              { 17264, 10, -4 },
              { -35311, 10, -4 },
              { 30311, 10, -4 },
              { 20311, 10, -4 },
              { 25311, 10, -4 },
              { 25311, 10, -4 },
              { 35311, 10, -4 },
              { 15311, 10, -4 },
              { 16651, 10, -4 },
              { 30311, 10, -4 },
              { 20311, 10, -4 },
              { -67, 10, -3 },
              { -933, 10, -3 },
              { -67, 10, -3 },
              { 799, 10, -3 },
              { -1799, 10, -3 },
              { -1799, 10, -3 },
              { -933, 10, -3 },
              { -1799, 10, -3 },
              { -26651, 10, -4 },
              { 27431, 10, -4 },
              { 31417, 10, -4 },
              { 41511, 10, -4 },
              { 9111, 10, -4 },
              { 18771, 10, -4 },
              { 22756, 10, -4 },
              { 33411, 10, -4 },
              { 17211, 10, -4 },
              { 4699, 10, -4 },
              { -2336, 10, -3 },
              { -933, 10, -3 },
              { -1489, 10, -3 },
              { -2336, 10, -3 },
              { -2109, 10, -3 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                1,
                1,
                6,
                6,
                8,
                8,
                9,
                12,
                13,
                15,
                17,
                17,
                18,
                19,
                21,
                22
              },
              aid2 {
                8,
                10,
                9,
                10,
                9,
                12,
                13,
                15,
                16,
                16,
                18,
                19,
                21,
                23,
                22,
                23
              }
            }
          }
        }
      }
    },
    charge 0,
    props {
      {
        urn {
          label "Compound",
          name "Canonicalized",
          datatype uint,
          release "2012.05.21"
        },
        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 { 51, 10, 1 }
      },
      {
        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 7
      },
      {
        urn {
          label "Count",
          name "Hydrogen Bond Donor",
          datatype uint,
          implementation "E_NHDONORS",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.05.07"
        },
        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 "2021.05.07"
        },
        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 "2021.05.07"
        },
        value binary '00000371C07B30006000000000000000000000000001600000003060
0000000000005801F400001E04000000000C0C85DE02B2CFB2081408BC0724F24C00A3F8A0612A
3848983C36EC980DA6A2E4B19B863A2AE4C011EAE80F90C0100E20000100000041004000020000
008200000000000000'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 "(4-cyano-2-methoxy-phenyl)
 2-(1,3-benzothiazol-2-ylmethylsulfanyl)acetate"
      },
      {
        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-(1,3-benzothiazol-2-ylmethylthio)acetic acid
 (4-cyano-2-methoxyphenyl) ester"
      },
      {
        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 "(4-cyano-2-methoxyphenyl)
 2-(1,3-benzothiazol-2-ylmethylsulfanyl)acetate"
      },
      {
        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 "(4-cyano-2-methoxyphenyl)
 2-(1,3-benzothiazol-2-ylmethylsulfanyl)acetate"
      },
      {
        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 "(4-cyano-2-methoxy-phenyl)
 2-(1,3-benzothiazol-2-ylmethylsulfanyl)ethanoate"
      },
      {
        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-(1,3-benzothiazol-2-ylmethylthio)acetic acid
 (4-cyano-2-methoxy-phenyl) ester"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "InChI=1S/C18H14N2O3S2/c1-22-15-8-12(9-19)6-7-14(15)23-18(2
1)11-24-10-17-20-13-4-2-3-5-16(13)25-17/h2-8H,10-11H2,1H3"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "BIABJUFXBIAAFM-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 { 4, 10, 0 }
      },
      {
        urn {
          label "Mass",
          name "Exact",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "370.04458466"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "C18H14N2O3S2"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "370.4"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "COC1=C(C=CC(=C1)C#N)OC(=O)CSCC2=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 "COC1=C(C=CC(=C1)C#N)OC(=O)CSCC2=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 { 126, 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 "370.04458466"
      }
    },
    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
    }
  }
}