PC-Compounds ::= {
  {
    id {
      id cid 58797754
    },
    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
      },
      element {
        br,
        s,
        o,
        n,
        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
      }
    },
    bonds {
      aid1 {
        1,
        2,
        2,
        3,
        3,
        4,
        4,
        5,
        6,
        6,
        6,
        7,
        7,
        8,
        8,
        9,
        9,
        10,
        10,
        11,
        11,
        12,
        13,
        14,
        14,
        15,
        15,
        16,
        17,
        17,
        18,
        19,
        19,
        20
      },
      aid2 {
        19,
        11,
        20,
        7,
        8,
        12,
        20,
        21,
        7,
        9,
        14,
        22,
        23,
        13,
        15,
        10,
        24,
        17,
        19,
        12,
        13,
        16,
        25,
        18,
        26,
        16,
        27,
        28,
        18,
        29,
        30,
        31,
        32,
        21
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        triple,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        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
        },
        conformers {
          {
            x {
              { 2, 10, 0 },
              { 90084, 10, -4 },
              { 54641, 10, -4 },
              { 90084, 10, -4 },
              { 11592, 10, -3 },
              { 3732, 10, -3 },
              { 45981, 10, -4 },
              { 63301, 10, -4 },
              { 3732, 10, -3 },
              { 2866, 10, -3 },
              { 80622, 10, -4 },
              { 80622, 10, -4 },
              { 71962, 10, -4 },
              { 2866, 10, -3 },
              { 63301, 10, -4 },
              { 71962, 10, -4 },
              { 2, 10, 0 },
              { 2, 10, 0 },
              { 2866, 10, -3 },
              { 9592, 10, -3 },
              { 10592, 10, -3 },
              { 41996, 10, -4 },
              { 49966, 10, -4 },
              { 4269, 10, -3 },
              { 71962, 10, -4 },
              { 2866, 10, -3 },
              { 57932, 10, -4 },
              { 71962, 10, -4 },
              { 14631, 10, -4 },
              { 14631, 10, -4 },
              { 34766, 10, -4 },
              { 30781, 10, -4 }
            },
            y {
              { 25, 10, -1 },
              { -6953, 10, -4 },
              { -5, 10, -1 },
              { -23047, 10, -4 },
              { -15, 10, -1 },
              { -5, 10, -1 },
              { -1, 10, 0 },
              { -1, 10, 0 },
              { 5, 10, -1 },
              { 1, 10, 0 },
              { -1, 10, 0 },
              { -2, 10, 0 },
              { -5, 10, -1 },
              { -1, 10, 0 },
              { -2, 10, 0 },
              { -25, 10, -1 },
              { 5, 10, -1 },
              { -5, 10, -1 },
              { 2, 10, 0 },
              { -15, 10, -1 },
              { -15, 10, -1 },
              { -1475, 10, -3 },
              { -1475, 10, -3 },
              { 81, 10, -2 },
              { 12, 10, -2 },
              { -162, 10, -2 },
              { -231, 10, -2 },
              { -312, 10, -2 },
              { 81, 10, -2 },
              { -81, 10, -2 },
              { 18923, 10, -4 },
              { 25826, 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,
                11,
                12,
                14,
                15,
                17
              },
              aid2 {
                11,
                20,
                12,
                20,
                9,
                14,
                13,
                15,
                10,
                17,
                12,
                13,
                16,
                18,
                16,
                18
              }
            }
          }
        }
      }
    },
    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 { 399, 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 4
      },
      {
        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 4
      },
      {
        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 '00000371C07B20004010000000000000000000000001600000003060
0000000000005801F400001E04400000014C0CA1DE0230C7B2081408B4072462440083F8A0612A
3848983C366CB80C26A2E4B19B863828E4C011E8E817B0C0600E00400204000001000080040800
000200000000000000'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 "6-[[3-(bromomethyl)phenyl]methoxy]-1,3-benzothiazole-2-car
bonitrile"
      },
      {
        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 "6-[[3-(bromomethyl)phenyl]methoxy]-1,3-benzothiazole-2-car
bonitrile"
      },
      {
        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 "6-[[3-(bromomethyl)phenyl]methoxy]-1,3-benzothiazole-2-car
bonitrile"
      },
      {
        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 "6-[[3-(bromomethyl)phenyl]methoxy]-1,3-benzothiazole-2-car
bonitrile"
      },
      {
        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 "6-[[3-(bromomethyl)phenyl]methoxy]-1,3-benzothiazole-2-car
bonitrile"
      },
      {
        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 "6-[3-(bromomethyl)benzyl]oxy-1,3-benzothiazole-2-carbonitr
ile"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "InChI=1S/C16H11BrN2OS/c17-8-11-2-1-3-12(6-11)10-20-13-4-5-
14-15(7-13)21-16(9-18)19-14/h1-7H,8,10H2"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "GFTMCXQLHGHRCJ-UHFFFAOYSA-N"
      },
      {
        urn {
          label "Log P",
          name "XLogP3",
          datatype double,
          version "3.0",
          source "sioc-ccbg.ac.cn",
          release "2021.05.07"
        },
        value fval { 49, 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 "357.97755"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "C16H11BrN2OS"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "359.2"
      },
      {
        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(=CC(=C1)CBr)COC2=CC3=C(C=C2)N=C(S3)C#N"
      },
      {
        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(=CC(=C1)CBr)COC2=CC3=C(C=C2)N=C(S3)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 "2021.05.07"
        },
        value fval { 742, 10, -1 }
      },
      {
        urn {
          label "Weight",
          name "MonoIsotopic",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "357.97755"
      }
    },
    count {
      heavy-atom 21,
      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
    }
  }
}