PC-Compounds ::= {
  {
    id {
      id cid 56929247
    },
    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
      },
      element {
        s,
        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,
        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,
        5,
        5,
        6,
        6,
        7,
        8,
        8,
        9,
        10,
        11,
        11,
        11,
        12,
        12,
        14,
        15,
        15,
        15,
        16,
        16,
        16,
        17,
        17,
        18,
        18,
        19,
        19,
        21,
        22,
        22,
        22,
        23,
        23,
        24,
        24,
        25,
        25,
        26,
        26,
        27
      },
      aid2 {
        6,
        9,
        8,
        15,
        20,
        44,
        13,
        7,
        9,
        7,
        10,
        12,
        10,
        14,
        13,
        28,
        13,
        17,
        18,
        14,
        29,
        30,
        19,
        31,
        32,
        20,
        21,
        22,
        20,
        33,
        21,
        34,
        23,
        24,
        35,
        36,
        37,
        38,
        25,
        39,
        26,
        40,
        27,
        41,
        27,
        42,
        43
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        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
        },
        conformers {
          {
            x {
              { 90084, 10, -4 },
              { 54641, 10, -4 },
              { 10592, 10, -3 },
              { 11092, 10, -3 },
              { 90084, 10, -4 },
              { 80622, 10, -4 },
              { 80622, 10, -4 },
              { 63301, 10, -4 },
              { 9592, 10, -3 },
              { 71962, 10, -4 },
              { 11092, 10, -3 },
              { 71962, 10, -4 },
              { 10592, 10, -3 },
              { 63301, 10, -4 },
              { 45981, 10, -4 },
              { 12092, 10, -3 },
              { 10592, 10, -3 },
              { 12092, 10, -3 },
              { 3732, 10, -3 },
              { 11092, 10, -3 },
              { 12592, 10, -3 },
              { 12592, 10, -3 },
              { 3732, 10, -3 },
              { 2866, 10, -3 },
              { 2866, 10, -3 },
              { 2, 10, 0 },
              { 2, 10, 0 },
              { 71962, 10, -4 },
              { 71962, 10, -4 },
              { 57932, 10, -4 },
              { 41996, 10, -4 },
              { 49966, 10, -4 },
              { 9972, 10, -3 },
              { 12402, 10, -3 },
              { 13212, 10, -3 },
              { 120551, 10, -4 },
              { 12902, 10, -3 },
              { 131289, 10, -4 },
              { 4269, 10, -3 },
              { 2866, 10, -3 },
              { 2866, 10, -3 },
              { 14631, 10, -4 },
              { 14631, 10, -4 },
              { 10902, 10, -3 }
            },
            y {
              { 15552, 10, -4 },
              { 17505, 10, -4 },
              { -27136, 10, -4 },
              { 16165, 10, -4 },
              { -542, 10, -4 },
              { 12505, 10, -4 },
              { 2505, 10, -4 },
              { 12505, 10, -4 },
              { 7505, 10, -4 },
              { 17505, 10, -4 },
              { -1155, 10, -4 },
              { -2495, 10, -4 },
              { 7505, 10, -4 },
              { 2505, 10, -4 },
              { 12505, 10, -4 },
              { -18476, 10, -4 },
              { -9815, 10, -4 },
              { -1155, 10, -4 },
              { 17505, 10, -4 },
              { -18476, 10, -4 },
              { -9815, 10, -4 },
              { -27136, 10, -4 },
              { 27505, 10, -4 },
              { 12505, 10, -4 },
              { 32505, 10, -4 },
              { 17505, 10, -4 },
              { 27505, 10, -4 },
              { 23705, 10, -4 },
              { -8695, 10, -4 },
              { -595, 10, -4 },
              { 7756, 10, -4 },
              { 7756, 10, -4 },
              { -9815, 10, -4 },
              { 4214, 10, -4 },
              { -9815, 10, -4 },
              { -30236, 10, -4 },
              { -32505, 10, -4 },
              { -24036, 10, -4 },
              { 30605, 10, -4 },
              { 6305, 10, -4 },
              { 38705, 10, -4 },
              { 14405, 10, -4 },
              { 30605, 10, -4 },
              { -32505, 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,
                5,
                5,
                6,
                6,
                7,
                8,
                8,
                11,
                11,
                12,
                16,
                16,
                17,
                18,
                19,
                19,
                23,
                24,
                25,
                26
              },
              aid2 {
                6,
                9,
                7,
                9,
                7,
                10,
                12,
                10,
                14,
                17,
                18,
                14,
                20,
                21,
                20,
                21,
                23,
                24,
                25,
                26,
                27,
                27
              }
            }
          }
        }
      }
    },
    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 { 51, 10, 1 }
      },
      {
        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 5
      },
      {
        urn {
          label "Count",
          name "Hydrogen Bond Donor",
          datatype uint,
          implementation "E_NHDONORS",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.10.14"
        },
        value ival 1
      },
      {
        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 '00000371E07A30004000000000000000000000000001600000003060
C000000000005801F400001E04000800000C0CA1DE0232C7B2081608AC03A472440083F8A0672A
3848983DB66CD80C26B2E6B5BB867928E4C011E8F987BAD8F28E40400104000801008080020800
100200000000000000'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 "(6-benzyloxy-1,3-benzothiazol-2-yl)-(3-hydroxy-4-methyl-ph
enyl)methanone"
      },
      {
        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 "(3-hydroxy-4-methylphenyl)-(6-phenylmethoxy-1,3-benzothiaz
ol-2-yl)methanone"
      },
      {
        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 "(3-hydroxy-4-methylphenyl)-(6-phenylmethoxy-1,3-benzothiaz
ol-2-yl)methanone"
      },
      {
        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 "(3-hydroxy-4-methylphenyl)-(6-phenylmethoxy-1,3-benzothiaz
ol-2-yl)methanone"
      },
      {
        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-methyl-3-oxidanyl-phenyl)-(6-phenylmethoxy-1,3-benzothi
azol-2-yl)methanone"
      },
      {
        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 "(6-benzoxy-1,3-benzothiazol-2-yl)-(3-hydroxy-4-methyl-phen
yl)methanone"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "InChI=1S/C22H17NO3S/c1-14-7-8-16(11-19(14)24)21(25)22-23-1
8-10-9-17(12-20(18)27-22)26-13-15-5-3-2-4-6-15/h2-12,24H,13H2,1H3"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "XHVDHUPNCZOYTP-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 { 55, 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 "375.09291458"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "C22H17NO3S"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "375.4"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "CC1=C(C=C(C=C1)C(=O)C2=NC3=C(S2)C=C(C=C3)OCC4=CC=CC=C4)O"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "CC1=C(C=C(C=C1)C(=O)C2=NC3=C(S2)C=C(C=C3)OCC4=CC=CC=C4)O"
      },
      {
        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 { 877, 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 "375.09291458"
      }
    },
    count {
      heavy-atom 27,
      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
    }
  }
}