PC-Compounds ::= {
  {
    id {
      id cid 52440879
    },
    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
      },
      element {
        br,
        s,
        o,
        o,
        n,
        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
      }
    },
    bonds {
      aid1 {
        1,
        2,
        2,
        3,
        3,
        4,
        4,
        5,
        5,
        6,
        7,
        7,
        7,
        8,
        8,
        9,
        10,
        11,
        11,
        12,
        13,
        13,
        14,
        14,
        15,
        16,
        18,
        18,
        19,
        19,
        20,
        20,
        20,
        21,
        21,
        22,
        23,
        23,
        23,
        25,
        25,
        25
      },
      aid2 {
        17,
        11,
        15,
        8,
        20,
        10,
        25,
        12,
        15,
        24,
        9,
        13,
        14,
        9,
        10,
        26,
        17,
        12,
        18,
        19,
        16,
        27,
        17,
        28,
        16,
        24,
        21,
        29,
        22,
        30,
        23,
        31,
        32,
        22,
        33,
        34,
        35,
        36,
        37,
        38,
        39,
        40
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        triple,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        double,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      planar {
        left 13,
        ltop 7,
        lbottom 27,
        right 16,
        rtop 15,
        rbottom 24,
        parity same,
        type planar
      }
    },
    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
        },
        conformers {
          {
            x {
              { 67619, 10, -4 },
              { 46783, 10, -4 },
              { 37619, 10, -4 },
              { 47619, 10, -4 },
              { 46783, 10, -4 },
              { 72619, 10, -4 },
              { 62619, 10, -4 },
              { 47619, 10, -4 },
              { 52619, 10, -4 },
              { 52619, 10, -4 },
              { 3732, 10, -3 },
              { 3732, 10, -3 },
              { 67619, 10, -4 },
              { 67619, 10, -4 },
              { 52619, 10, -4 },
              { 62619, 10, -4 },
              { 62619, 10, -4 },
              { 2866, 10, -3 },
              { 2866, 10, -3 },
              { 32619, 10, -4 },
              { 2, 10, 0 },
              { 2, 10, 0 },
              { 22619, 10, -4 },
              { 67619, 10, -4 },
              { 52619, 10, -4 },
              { 49519, 10, -4 },
              { 73819, 10, -4 },
              { 73819, 10, -4 },
              { 2866, 10, -3 },
              { 2866, 10, -3 },
              { 31542, 10, -4 },
              { 38445, 10, -4 },
              { 14631, 10, -4 },
              { 14631, 10, -4 },
              { 22619, 10, -4 },
              { 16419, 10, -4 },
              { 22619, 10, -4 },
              { 47249, 10, -4 },
              { 55719, 10, -4 },
              { 57988, 10, -4 }
            },
            y {
              { -25981, 10, -4 },
              { 25368, 10, -4 },
              { -866, 10, -3 },
              { -25981, 10, -4 },
              { 9273, 10, -4 },
              { 34641, 10, -4 },
              { 0, 10, 0 },
              { -866, 10, -3 },
              { 0, 10, 0 },
              { -1732, 10, -3 },
              { 2232, 10, -3 },
              { 1232, 10, -3 },
              { 866, 10, -3 },
              { -866, 10, -3 },
              { 1732, 10, -3 },
              { 1732, 10, -3 },
              { -1732, 10, -3 },
              { 2732, 10, -3 },
              { 7321, 10, -4 },
              { -1732, 10, -3 },
              { 2232, 10, -3 },
              { 1232, 10, -3 },
              { -1732, 10, -3 },
              { 25981, 10, -4 },
              { -34641, 10, -4 },
              { 5369, 10, -4 },
              { 866, 10, -3 },
              { -866, 10, -3 },
              { 3352, 10, -3 },
              { 1121, 10, -4 },
              { -23426, 10, -4 },
              { -19441, 10, -4 },
              { 2542, 10, -3 },
              { 9221, 10, -4 },
              { -1112, 10, -3 },
              { -1732, 10, -3 },
              { -23521, 10, -4 },
              { -37741, 10, -4 },
              { -4001, 10, -3 },
              { -31541, 10, -4 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                2,
                2,
                5,
                5,
                7,
                7,
                8,
                8,
                10,
                11,
                11,
                12,
                14,
                18,
                19,
                21
              },
              aid2 {
                11,
                15,
                12,
                15,
                9,
                14,
                9,
                10,
                17,
                12,
                18,
                19,
                17,
                21,
                22,
                22
              }
            }
          }
        }
      }
    },
    charge 0,
    props {
      {
        urn {
          label "Compound",
          name "Canonicalized",
          datatype uint,
          release "2011.04.04"
        },
        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 { 535, 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 5
      },
      {
        urn {
          label "Count",
          name "Hydrogen Bond Donor",
          datatype uint,
          implementation "E_NHDONORS",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.05.07"
        },
        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 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 "2021.05.07"
        },
        value binary '00000371C07B30004010000000000000000000000001600000003060
0000000000005801F400001E0440000001AC0CA1DE0232C7B2081408B40724624400A3F8A0612A
3C48983C36ECB80DA6A2E4B19B86382AE4C011EAEA1790C0100E20000110800045004000022100
008A00000000000000'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 "(Z)-2-(1,3-benzothiazol-2-yl)-3-(3-bromo-5-ethoxy-4-methox
y-phenyl)prop-2-enenitrile"
      },
      {
        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 "(Z)-2-(1,3-benzothiazol-2-yl)-3-(3-bromo-5-ethoxy-4-methox
yphenyl)-2-propenenitrile"
      },
      {
        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 "(<I>Z</I>)-2-(1,3-benzothiazol-2-yl)-3-(3-bromo-5-ethoxy-4
-methoxyphenyl)prop-2-enenitrile"
      },
      {
        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 "(Z)-2-(1,3-benzothiazol-2-yl)-3-(3-bromo-5-ethoxy-4-methox
yphenyl)prop-2-enenitrile"
      },
      {
        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 "(Z)-2-(1,3-benzothiazol-2-yl)-3-(3-bromanyl-5-ethoxy-4-met
hoxy-phenyl)prop-2-enenitrile"
      },
      {
        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 "(Z)-2-(1,3-benzothiazol-2-yl)-3-(3-bromo-5-ethoxy-4-methox
y-phenyl)acrylonitrile"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "InChI=1S/C19H15BrN2O2S/c1-3-24-16-10-12(9-14(20)18(16)23-2
)8-13(11-21)19-22-15-6-4-5-7-17(15)25-19/h4-10H,3H2,1-2H3/b13-8-"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "YHERJZFJLJNOTG-JYRVWZFOSA-N"
      },
      {
        urn {
          label "Log P",
          name "XLogP3-AA",
          datatype double,
          version "3.0",
          source "sioc-ccbg.ac.cn",
          release "2021.05.07"
        },
        value fval { 52, 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 "414.00376"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "C19H15BrN2O2S"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "415.3"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "CCOC1=C(C(=CC(=C1)C=C(C#N)C2=NC3=CC=CC=C3S2)Br)OC"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "CCOC1=C(C(=CC(=C1)/C=C(/C#N)\C2=NC3=CC=CC=C3S2)Br)OC"
      },
      {
        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 { 834, 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 "414.00376"
      }
    },
    count {
      heavy-atom 25,
      atom-chiral 0,
      atom-chiral-def 0,
      atom-chiral-undef 0,
      bond-chiral 1,
      bond-chiral-def 1,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers -1
    }
  }
}