PC-Compounds ::= {
  {
    id {
      id cid 1725831
    },
    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
      },
      element {
        s,
        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,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        4,
        4,
        5,
        5,
        6,
        7,
        8,
        8,
        9,
        9,
        9,
        10,
        11,
        11,
        12,
        13,
        13,
        14,
        14,
        15,
        15,
        16,
        17,
        18,
        18,
        18,
        19,
        19,
        19,
        20,
        20,
        20,
        21,
        21,
        22,
        22,
        24,
        25,
        26,
        26,
        26
      },
      aid2 {
        5,
        7,
        15,
        23,
        23,
        6,
        7,
        6,
        10,
        11,
        8,
        13,
        14,
        10,
        12,
        18,
        27,
        12,
        28,
        29,
        16,
        30,
        17,
        31,
        16,
        17,
        32,
        33,
        34,
        35,
        36,
        21,
        22,
        23,
        24,
        25,
        26,
        24,
        37,
        25,
        38,
        39,
        40,
        41,
        42,
        43
      },
      order {
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        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
        },
        conformers {
          {
            x {
              { 55443, 10, -4 },
              { 101279, 10, -4 },
              { 101279, 10, -4 },
              { 55443, 10, -4 },
              { 45981, 10, -4 },
              { 45981, 10, -4 },
              { 61279, 10, -4 },
              { 71279, 10, -4 },
              { 2866, 10, -3 },
              { 3732, 10, -3 },
              { 3732, 10, -3 },
              { 2866, 10, -3 },
              { 76279, 10, -4 },
              { 76279, 10, -4 },
              { 91279, 10, -4 },
              { 86279, 10, -4 },
              { 86279, 10, -4 },
              { 2, 10, 0 },
              { 116279, 10, -4 },
              { 136279, 10, -4 },
              { 121279, 10, -4 },
              { 121279, 10, -4 },
              { 106279, 10, -4 },
              { 131279, 10, -4 },
              { 131279, 10, -4 },
              { 146279, 10, -4 },
              { 3732, 10, -3 },
              { 3732, 10, -3 },
              { 23291, 10, -4 },
              { 73179, 10, -4 },
              { 73179, 10, -4 },
              { 89379, 10, -4 },
              { 89379, 10, -4 },
              { 231, 10, -2 },
              { 14631, 10, -4 },
              { 169, 10, -2 },
              { 118179, 10, -4 },
              { 118179, 10, -4 },
              { 134379, 10, -4 },
              { 134379, 10, -4 },
              { 146279, 10, -4 },
              { 152479, 10, -4 },
              { 146279, 10, -4 }
            },
            y {
              { 11708, 10, -4 },
              { 366, 10, -3 },
              { -1366, 10, -3 },
              { -4387, 10, -4 },
              { 866, 10, -3 },
              { -134, 10, -3 },
              { 366, 10, -3 },
              { 366, 10, -3 },
              { 866, 10, -3 },
              { 1366, 10, -3 },
              { -634, 10, -3 },
              { -134, 10, -3 },
              { -5, 10, -1 },
              { 1232, 10, -3 },
              { 366, 10, -3 },
              { -5, 10, -1 },
              { 1232, 10, -3 },
              { 1366, 10, -3 },
              { -5, 10, -1 },
              { -5, 10, -1 },
              { 366, 10, -3 },
              { -1366, 10, -3 },
              { -5, 10, -1 },
              { 366, 10, -3 },
              { -1366, 10, -3 },
              { -5, 10, -1 },
              { 1986, 10, -3 },
              { -1254, 10, -3 },
              { -444, 10, -3 },
              { -10369, 10, -4 },
              { 1769, 10, -3 },
              { -10369, 10, -4 },
              { 1769, 10, -3 },
              { 1903, 10, -3 },
              { 1676, 10, -3 },
              { 8291, 10, -4 },
              { 903, 10, -3 },
              { -1903, 10, -3 },
              { 903, 10, -3 },
              { -1903, 10, -3 },
              { -112, 10, -2 },
              { -5, 10, -1 },
              { 12, 10, -2 }
            },
            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,
                4,
                4,
                5,
                5,
                6,
                8,
                8,
                9,
                9,
                11,
                13,
                14,
                15,
                15,
                19,
                19,
                20,
                20,
                21,
                22
              },
              aid2 {
                5,
                7,
                6,
                7,
                6,
                10,
                11,
                13,
                14,
                10,
                12,
                12,
                16,
                17,
                16,
                17,
                21,
                22,
                24,
                25,
                24,
                25
              }
            }
          }
        }
      }
    },
    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 { 483, 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 4
      },
      {
        urn {
          label "Count",
          name "Hydrogen Bond Donor",
          datatype uint,
          implementation "E_NHDONORS",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.10.14"
        },
        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 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 "2021.10.14"
        },
        value binary '00000371E07A30004000000000000000000000000001600000003060
C000000000005801F400001E04000000000C0C81DE0032CFB2081408AC0324F24C0083F8A0652A
3848983D366CD80C26B2E4B59B863B28E4C011E8E98798D8328E6800008000000100D000010000
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-(6-methyl-1,3-benzothiazol-2-yl)phenyl] 4-methylbenzoate"
      },
      {
        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-methylbenzoic acid
 [4-(6-methyl-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 "2021.10.14"
        },
        value sval "[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl] 4-methylbenzoate"
      },
      {
        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-(6-methyl-1,3-benzothiazol-2-yl)phenyl] 4-methylbenzoate"
      },
      {
        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-(6-methyl-1,3-benzothiazol-2-yl)phenyl] 4-methylbenzoate"
      },
      {
        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-methylbenzoic acid
 [4-(6-methyl-1,3-benzothiazol-2-yl)phenyl] ester"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "InChI=1S/C22H17NO2S/c1-14-3-6-17(7-4-14)22(24)25-18-10-8-1
6(9-11-18)21-23-19-12-5-15(2)13-20(19)26-21/h3-13H,1-2H3"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "NXDQWQOYGFYKBJ-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 { 62, 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 "359.09799996"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "C22H17NO2S"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "359.4"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "CC1=CC=C(C=C1)C(=O)OC2=CC=C(C=C2)C3=NC4=C(S3)C=C(C=C4)C"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "CC1=CC=C(C=C1)C(=O)OC2=CC=C(C=C2)C3=NC4=C(S3)C=C(C=C4)C"
      },
      {
        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 { 674, 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 "359.09799996"
      }
    },
    count {
      heavy-atom 26,
      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 3
    }
  }
}