PC-Compounds ::= {
  {
    id {
      id cid 52892810
    },
    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,
        41,
        42,
        43,
        44,
        45,
        46,
        47,
        48
      },
      element {
        s,
        o,
        o,
        o,
        o,
        n,
        c,
        c,
        c,
        c,
        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,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        3,
        4,
        4,
        5,
        6,
        6,
        7,
        7,
        7,
        9,
        9,
        10,
        11,
        12,
        12,
        13,
        13,
        14,
        14,
        14,
        15,
        15,
        16,
        16,
        17,
        17,
        18,
        19,
        20,
        20,
        21,
        21,
        22,
        23,
        24,
        24,
        24,
        25,
        25,
        26,
        28,
        28,
        28,
        29,
        29,
        29
      },
      aid2 {
        8,
        9,
        11,
        27,
        13,
        24,
        18,
        29,
        27,
        8,
        10,
        8,
        11,
        12,
        10,
        15,
        16,
        17,
        20,
        30,
        18,
        21,
        19,
        22,
        28,
        25,
        31,
        26,
        32,
        23,
        33,
        19,
        34,
        23,
        35,
        22,
        36,
        37,
        38,
        27,
        39,
        40,
        26,
        41,
        42,
        43,
        44,
        45,
        46,
        47,
        48
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        double,
        double,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        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,
          33,
          34,
          35,
          36,
          37,
          38,
          39,
          40,
          41,
          42,
          43,
          44,
          45,
          46,
          47,
          48
        },
        conformers {
          {
            x {
              { 46783, 10, -4 },
              { 62619, 10, -4 },
              { 67619, 10, -4 },
              { 77619, 10, -4 },
              { 77619, 10, -4 },
              { 46783, 10, -4 },
              { 62619, 10, -4 },
              { 52619, 10, -4 },
              { 3732, 10, -3 },
              { 3732, 10, -3 },
              { 67619, 10, -4 },
              { 67619, 10, -4 },
              { 62619, 10, -4 },
              { 52619, 10, -4 },
              { 2866, 10, -3 },
              { 2866, 10, -3 },
              { 77619, 10, -4 },
              { 67619, 10, -4 },
              { 62619, 10, -4 },
              { 77619, 10, -4 },
              { 52619, 10, -4 },
              { 47619, 10, -4 },
              { 82619, 10, -4 },
              { 62619, 10, -4 },
              { 2, 10, 0 },
              { 2, 10, 0 },
              { 67619, 10, -4 },
              { 47619, 10, -4 },
              { 82619, 10, -4 },
              { 64519, 10, -4 },
              { 2866, 10, -3 },
              { 2866, 10, -3 },
              { 80719, 10, -4 },
              { 65719, 10, -4 },
              { 80719, 10, -4 },
              { 49519, 10, -4 },
              { 41419, 10, -4 },
              { 88819, 10, -4 },
              { 57869, 10, -4 },
              { 57869, 10, -4 },
              { 14631, 10, -4 },
              { 14631, 10, -4 },
              { 42249, 10, -4 },
              { 44519, 10, -4 },
              { 52988, 10, -4 },
              { 77249, 10, -4 },
              { 85719, 10, -4 },
              { 87988, 10, -4 }
            },
            y {
              { 42018, 10, -4 },
              { 16651, 10, -4 },
              { -933, 10, -3 },
              { -26651, 10, -4 },
              { 799, 10, -3 },
              { 25924, 10, -4 },
              { 33971, 10, -4 },
              { 33971, 10, -4 },
              { 38971, 10, -4 },
              { 28971, 10, -4 },
              { 25311, 10, -4 },
              { 42631, 10, -4 },
              { -1799, 10, -3 },
              { -35311, 10, -4 },
              { 43971, 10, -4 },
              { 23971, 10, -4 },
              { 25311, 10, -4 },
              { -26651, 10, -4 },
              { -35311, 10, -4 },
              { 42631, 10, -4 },
              { -1799, 10, -3 },
              { -26651, 10, -4 },
              { 33971, 10, -4 },
              { -67, 10, -3 },
              { 38971, 10, -4 },
              { 28971, 10, -4 },
              { 799, 10, -3 },
              { -43971, 10, -4 },
              { -35311, 10, -4 },
              { 48001, 10, -4 },
              { 50171, 10, -4 },
              { 17771, 10, -4 },
              { 19942, 10, -4 },
              { -4068, 10, -3 },
              { 48001, 10, -4 },
              { -12621, 10, -4 },
              { -26651, 10, -4 },
              { 33971, 10, -4 },
              { 3315, 10, -4 },
              { -4655, 10, -4 },
              { 42071, 10, -4 },
              { 25871, 10, -4 },
              { -40871, 10, -4 },
              { -4934, 10, -3 },
              { -47071, 10, -4 },
              { -38411, 10, -4 },
              { -4068, 10, -3 },
              { -32211, 10, -4 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                1,
                1,
                6,
                6,
                7,
                7,
                9,
                9,
                10,
                11,
                12,
                13,
                13,
                14,
                14,
                15,
                16,
                17,
                18,
                20,
                21,
                25
              },
              aid2 {
                8,
                9,
                8,
                10,
                11,
                12,
                10,
                15,
                16,
                17,
                20,
                18,
                21,
                19,
                22,
                25,
                26,
                23,
                19,
                23,
                22,
                26
              }
            }
          }
        }
      }
    },
    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 { 547, 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 6
      },
      {
        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 '00000371E07A38004000000000000000000000000001600000003060
C000000000005801F400001E04000000000C0CA1DE0232CFB2081408AC0324F24C0283F8A0612A
3848983C76EC980D26A2E4B19F863A2AE6C011EAE80790C0300E20000100000841004000020000
108200000000000000'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 "[2-(1,3-benzothiazol-2-yl)phenyl]
 2-(2-methoxy-4-methyl-phenoxy)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-(2-methoxy-4-methylphenoxy)acetic acid
 [2-(1,3-benzothiazol-2-yl)phenyl] 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 "[2-(1,3-benzothiazol-2-yl)phenyl]
 2-(2-methoxy-4-methylphenoxy)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 "[2-(1,3-benzothiazol-2-yl)phenyl]
 2-(2-methoxy-4-methylphenoxy)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 "[2-(1,3-benzothiazol-2-yl)phenyl]
 2-(2-methoxy-4-methyl-phenoxy)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-(2-methoxy-4-methyl-phenoxy)acetic acid
 [2-(1,3-benzothiazol-2-yl)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/C23H19NO4S/c1-15-11-12-19(20(13-15)26-2)27-14-22(
25)28-18-9-5-3-7-16(18)23-24-17-8-4-6-10-21(17)29-23/h3-13H,14H2,1-2H3"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "RUMBPBKQUBSXRB-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 { 58, 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 "405.10347926"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "C23H19NO4S"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "405.5"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "CC1=CC(=C(C=C1)OCC(=O)OC2=CC=CC=C2C3=NC4=CC=CC=C4S3)OC"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "CC1=CC(=C(C=C1)OCC(=O)OC2=CC=CC=C2C3=NC4=CC=CC=C4S3)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 { 859, 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 "405.10347926"
      }
    },
    count {
      heavy-atom 29,
      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
    }
  }
}