PC-Compounds ::= {
  {
    id {
      id cid 69147653
    },
    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
      },
      element {
        br,
        s,
        o,
        n,
        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,
        2,
        2,
        3,
        3,
        4,
        4,
        5,
        5,
        5,
        5,
        6,
        6,
        8,
        8,
        9,
        10,
        10,
        11,
        11,
        12,
        12,
        13,
        14,
        15,
        15,
        16,
        16,
        17,
        17,
        18,
        19,
        19,
        19,
        20,
        20
      },
      aid2 {
        20,
        7,
        8,
        12,
        19,
        7,
        9,
        6,
        7,
        21,
        22,
        10,
        11,
        9,
        15,
        16,
        13,
        23,
        14,
        24,
        13,
        14,
        25,
        26,
        17,
        27,
        18,
        28,
        18,
        29,
        30,
        20,
        31,
        32,
        33,
        34
      },
      order {
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        double,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        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
        },
        conformers {
          {
            x {
              { 107619, 10, -4 },
              { 46783, 10, -4 },
              { 82619, 10, -4 },
              { 46783, 10, -4 },
              { 62619, 10, -4 },
              { 67619, 10, -4 },
              { 52619, 10, -4 },
              { 3732, 10, -3 },
              { 3732, 10, -3 },
              { 62619, 10, -4 },
              { 77619, 10, -4 },
              { 77619, 10, -4 },
              { 67619, 10, -4 },
              { 82619, 10, -4 },
              { 2866, 10, -3 },
              { 2866, 10, -3 },
              { 2, 10, 0 },
              { 2, 10, 0 },
              { 92619, 10, -4 },
              { 97619, 10, -4 },
              { 68445, 10, -4 },
              { 61542, 10, -4 },
              { 56419, 10, -4 },
              { 80719, 10, -4 },
              { 64519, 10, -4 },
              { 88819, 10, -4 },
              { 2866, 10, -3 },
              { 2866, 10, -3 },
              { 14631, 10, -4 },
              { 14631, 10, -4 },
              { 98445, 10, -4 },
              { 91542, 10, -4 },
              { 91793, 10, -4 },
              { 98695, 10, -4 }
            },
            y {
              { -26651, 10, -4 },
              { 24698, 10, -4 },
              { -1799, 10, -3 },
              { 8603, 10, -4 },
              { 16651, 10, -4 },
              { 799, 10, -3 },
              { 16651, 10, -4 },
              { 21651, 10, -4 },
              { 11651, 10, -4 },
              { -67, 10, -3 },
              { 799, 10, -3 },
              { -933, 10, -3 },
              { -933, 10, -3 },
              { -67, 10, -3 },
              { 26651, 10, -4 },
              { 6651, 10, -4 },
              { 21651, 10, -4 },
              { 11651, 10, -4 },
              { -1799, 10, -3 },
              { -26651, 10, -4 },
              { 18771, 10, -4 },
              { 22756, 10, -4 },
              { -67, 10, -3 },
              { 1336, 10, -3 },
              { -147, 10, -2 },
              { -67, 10, -3 },
              { 32851, 10, -4 },
              { 451, 10, -4 },
              { 24751, 10, -4 },
              { 8551, 10, -4 },
              { -1587, 10, -3 },
              { -11885, 10, -4 },
              { -28771, 10, -4 },
              { -32756, 10, -4 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                2,
                2,
                4,
                4,
                6,
                6,
                8,
                8,
                9,
                10,
                11,
                12,
                12,
                15,
                16,
                17
              },
              aid2 {
                7,
                8,
                7,
                9,
                10,
                11,
                9,
                15,
                16,
                13,
                14,
                13,
                14,
                17,
                18,
                18
              }
            }
          }
        }
      }
    },
    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 { 296, 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 3
      },
      {
        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 '00000371C07A20004010000000000000000000000001600000003060
0000000000005801F400001E04400000014C0CA1DE0230C7B2081408A4032462440083F8A0612A
3848983C366C980C26A2E4B19B863828E4C011E8E80790C0800E20000000000001004000000000
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 "2-[[4-(2-bromoethoxy)phenyl]methyl]-1,3-benzothiazole"
      },
      {
        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-[[4-(2-bromoethoxy)phenyl]methyl]-1,3-benzothiazole"
      },
      {
        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 "2-[[4-(2-bromoethoxy)phenyl]methyl]-1,3-benzothiazole"
      },
      {
        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 "2-[[4-(2-bromoethoxy)phenyl]methyl]-1,3-benzothiazole"
      },
      {
        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 "2-[[4-(2-bromoethyloxy)phenyl]methyl]-1,3-benzothiazole"
      },
      {
        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-[4-(2-bromoethoxy)benzyl]-1,3-benzothiazole"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "InChI=1S/C16H14BrNOS/c17-9-10-19-13-7-5-12(6-8-13)11-16-18
-14-3-1-2-4-15(14)20-16/h1-8H,9-11H2"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "PLWSODQHQZUQKR-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 { 51, 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 "346.99795"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "C16H14BrNOS"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "348.3"
      },
      {
        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)CC3=CC=C(C=C3)OCCBr"
      },
      {
        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)CC3=CC=C(C=C3)OCCBr"
      },
      {
        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 { 504, 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 "346.99795"
      }
    },
    count {
      heavy-atom 20,
      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
    }
  }
}