PC-Compounds ::= {
  {
    id {
      id cid 71253448
    },
    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,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        3,
        4,
        4,
        5,
        6,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        9,
        9,
        11,
        11,
        12,
        13,
        13,
        14,
        14,
        15,
        15,
        16,
        16,
        17,
        17,
        18,
        18,
        19,
        20,
        20,
        21,
        21,
        22
      },
      aid2 {
        10,
        11,
        8,
        10,
        9,
        13,
        10,
        12,
        23,
        7,
        8,
        24,
        25,
        9,
        26,
        27,
        28,
        29,
        30,
        31,
        12,
        14,
        15,
        16,
        17,
        18,
        32,
        19,
        33,
        20,
        34,
        21,
        35,
        19,
        36,
        37,
        22,
        38,
        22,
        39,
        23
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        triple,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        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,
          38,
          39
        },
        conformers {
          {
            x {
              { 46783, 10, -4 },
              { 62619, 10, -4 },
              { 97619, 10, -4 },
              { 46783, 10, -4 },
              { 147619, 10, -4 },
              { 77619, 10, -4 },
              { 82619, 10, -4 },
              { 67619, 10, -4 },
              { 92619, 10, -4 },
              { 52619, 10, -4 },
              { 3732, 10, -3 },
              { 3732, 10, -3 },
              { 107619, 10, -4 },
              { 2866, 10, -3 },
              { 2866, 10, -3 },
              { 112619, 10, -4 },
              { 112619, 10, -4 },
              { 2, 10, 0 },
              { 2, 10, 0 },
              { 122619, 10, -4 },
              { 122619, 10, -4 },
              { 127619, 10, -4 },
              { 137619, 10, -4 },
              { 83445, 10, -4 },
              { 76542, 10, -4 },
              { 76793, 10, -4 },
              { 83695, 10, -4 },
              { 61793, 10, -4 },
              { 68695, 10, -4 },
              { 98445, 10, -4 },
              { 91542, 10, -4 },
              { 2866, 10, -3 },
              { 2866, 10, -3 },
              { 109519, 10, -4 },
              { 109519, 10, -4 },
              { 14631, 10, -4 },
              { 14631, 10, -4 },
              { 125719, 10, -4 },
              { 125719, 10, -4 }
            },
            y {
              { 20368, 10, -4 },
              { 1232, 10, -3 },
              { -1366, 10, -3 },
              { 4273, 10, -4 },
              { -1366, 10, -3 },
              { 366, 10, -3 },
              { -5, 10, -1 },
              { 366, 10, -3 },
              { -5, 10, -1 },
              { 1232, 10, -3 },
              { 1732, 10, -3 },
              { 7321, 10, -4 },
              { -1366, 10, -3 },
              { 2232, 10, -3 },
              { 2321, 10, -4 },
              { -5, 10, -1 },
              { -2232, 10, -3 },
              { 1732, 10, -3 },
              { 7321, 10, -4 },
              { -5, 10, -1 },
              { -2232, 10, -3 },
              { -1366, 10, -3 },
              { -1366, 10, -3 },
              { 5781, 10, -4 },
              { 9766, 10, -4 },
              { -7121, 10, -4 },
              { -11106, 10, -4 },
              { 154, 10, -3 },
              { -2446, 10, -4 },
              { -2879, 10, -4 },
              { 1106, 10, -4 },
              { 28521, 10, -4 },
              { -3879, 10, -4 },
              { 369, 10, -4 },
              { -2769, 10, -3 },
              { 2042, 10, -3 },
              { 4221, 10, -4 },
              { 369, 10, -4 },
              { -2769, 10, -3 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                1,
                1,
                4,
                4,
                11,
                11,
                12,
                13,
                13,
                14,
                15,
                16,
                17,
                18,
                20,
                21
              },
              aid2 {
                10,
                11,
                10,
                12,
                12,
                14,
                15,
                16,
                17,
                18,
                19,
                20,
                21,
                19,
                22,
                22
              }
            }
          }
        }
      }
    },
    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 { 403, 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 5
      },
      {
        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 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 '00000371E07B30004000000000000000000000000001600000003060
0000000000005801F400001E04000000000C0CA1DE0230C7B2081408B40724624400A3F8A0612A
3848983C366C980CA6A2E4B19B8E3828E4C01148E80FD0C0000E20000000000001004000000000
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-[4-(1,3-benzothiazol-2-yloxy)butoxy]benzonitrile"
      },
      {
        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-[4-(1,3-benzothiazol-2-yloxy)butoxy]benzonitrile"
      },
      {
        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-[4-(1,3-benzothiazol-2-yloxy)butoxy]benzonitrile"
      },
      {
        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-[4-(1,3-benzothiazol-2-yloxy)butoxy]benzonitrile"
      },
      {
        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-[4-(1,3-benzothiazol-2-yloxy)butoxy]benzenecarbonitrile"
      },
      {
        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-[4-(1,3-benzothiazol-2-yloxy)butoxy]benzonitrile"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "InChI=1S/C18H16N2O2S/c19-13-14-7-9-15(10-8-14)21-11-3-4-12
-22-18-20-16-5-1-2-6-17(16)23-18/h1-2,5-10H,3-4,11-12H2"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "ZOTCHMDLILRYEL-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 { 48, 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 "324.09324893"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "C18H16N2O2S"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "324.4"
      },
      {
        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)OCCCCOC3=CC=C(C=C3)C#N"
      },
      {
        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)OCCCCOC3=CC=C(C=C3)C#N"
      },
      {
        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 { 834, 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 "324.09324893"
      }
    },
    count {
      heavy-atom 23,
      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
    }
  }
}