PC-Compounds ::= {
  {
    id {
      id cid 58757689
    },
    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
      },
      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,
        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,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        9,
        9,
        11,
        11,
        12,
        13,
        13,
        15,
        15,
        16,
        16,
        17,
        17,
        18,
        18,
        19,
        20,
        20,
        21,
        21,
        22,
        22,
        23,
        23,
        24,
        25,
        25,
        26,
        27,
        27,
        27,
        28,
        28,
        28
      },
      aid2 {
        10,
        11,
        6,
        8,
        14,
        27,
        14,
        10,
        12,
        9,
        14,
        29,
        8,
        10,
        13,
        15,
        16,
        17,
        12,
        20,
        21,
        18,
        30,
        19,
        31,
        22,
        32,
        23,
        33,
        19,
        34,
        35,
        25,
        36,
        26,
        37,
        24,
        38,
        24,
        39,
        40,
        26,
        41,
        42,
        28,
        43,
        44,
        45,
        46,
        47
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        double,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 6,
        above 2,
        top 9,
        bottom 14,
        below 29,
        parity any,
        type tetrahedral
      }
    },
    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
        },
        conformers {
          {
            x {
              { 46783, 10, -4 },
              { 62619, 10, -4 },
              { 82619, 10, -4 },
              { 82619, 10, -4 },
              { 46783, 10, -4 },
              { 67619, 10, -4 },
              { 62619, 10, -4 },
              { 67619, 10, -4 },
              { 62619, 10, -4 },
              { 52619, 10, -4 },
              { 3732, 10, -3 },
              { 3732, 10, -3 },
              { 67619, 10, -4 },
              { 77619, 10, -4 },
              { 77619, 10, -4 },
              { 67619, 10, -4 },
              { 52619, 10, -4 },
              { 77619, 10, -4 },
              { 82619, 10, -4 },
              { 2866, 10, -3 },
              { 2866, 10, -3 },
              { 62619, 10, -4 },
              { 47619, 10, -4 },
              { 52619, 10, -4 },
              { 2, 10, 0 },
              { 2, 10, 0 },
              { 92619, 10, -4 },
              { 97619, 10, -4 },
              { 61419, 10, -4 },
              { 64519, 10, -4 },
              { 80719, 10, -4 },
              { 73819, 10, -4 },
              { 49519, 10, -4 },
              { 80719, 10, -4 },
              { 88819, 10, -4 },
              { 2866, 10, -3 },
              { 2866, 10, -3 },
              { 65719, 10, -4 },
              { 41419, 10, -4 },
              { 49519, 10, -4 },
              { 14631, 10, -4 },
              { 14631, 10, -4 },
              { 98445, 10, -4 },
              { 91542, 10, -4 },
              { 92249, 10, -4 },
              { 100719, 10, -4 },
              { 102988, 10, -4 }
            },
            y {
              { 29028, 10, -4 },
              { 366, 10, -3 },
              { -1366, 10, -3 },
              { 366, 10, -3 },
              { 12933, 10, -4 },
              { -5, 10, -1 },
              { 20981, 10, -4 },
              { 1232, 10, -3 },
              { -1366, 10, -3 },
              { 20981, 10, -4 },
              { 25981, 10, -4 },
              { 15981, 10, -4 },
              { 29641, 10, -4 },
              { -5, 10, -1 },
              { 1232, 10, -3 },
              { -2232, 10, -3 },
              { -1366, 10, -3 },
              { 29641, 10, -4 },
              { 20981, 10, -4 },
              { 30981, 10, -4 },
              { 10981, 10, -4 },
              { -30981, 10, -4 },
              { -2232, 10, -3 },
              { -30981, 10, -4 },
              { 25981, 10, -4 },
              { 15981, 10, -4 },
              { -1366, 10, -3 },
              { -2232, 10, -3 },
              { -5, 10, -1 },
              { 3501, 10, -3 },
              { 6951, 10, -4 },
              { -2232, 10, -3 },
              { -8291, 10, -4 },
              { 3501, 10, -3 },
              { 20981, 10, -4 },
              { 37181, 10, -4 },
              { 4781, 10, -4 },
              { -3635, 10, -3 },
              { -2232, 10, -3 },
              { -3635, 10, -3 },
              { 29081, 10, -4 },
              { 12881, 10, -4 },
              { -1154, 10, -3 },
              { -7554, 10, -4 },
              { -2542, 10, -3 },
              { -2769, 10, -3 },
              { -1922, 10, -3 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                wavy,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                1,
                1,
                5,
                5,
                6,
                7,
                7,
                8,
                9,
                9,
                11,
                11,
                12,
                13,
                15,
                16,
                17,
                18,
                20,
                21,
                22,
                23,
                25
              },
              aid2 {
                10,
                11,
                10,
                12,
                14,
                8,
                13,
                15,
                16,
                17,
                12,
                20,
                21,
                18,
                19,
                22,
                23,
                19,
                25,
                26,
                24,
                24,
                26
              }
            }
          }
        }
      }
    },
    charge 0,
    props {
      {
        urn {
          label "Compound",
          name "Canonicalized",
          datatype uint,
          release "2021.05.07"
        },
        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 { 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 "2021.05.07"
        },
        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 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 '00000371E07A30004000000000000000000000000001600000003060
C000000000005801F400001E04000000000C1CA1DE0232CFB2081408AC0324F24C0283F8A0612A
3848983D766C980D26B2E4B59F863828E6C011EAE80798C8A08E00000000000801000000000000
100200000000000000'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 "ethyl 2-[2-(1,3-benzothiazol-2-yl)phenoxy]-2-phenyl-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-(1,3-benzothiazol-2-yl)phenoxy]-2-phenylacetic acid
 ethyl 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 "ethyl 2-[2-(1,3-benzothiazol-2-yl)phenoxy]-2-phenylacetate"
      },
      {
        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 "ethyl 2-[2-(1,3-benzothiazol-2-yl)phenoxy]-2-phenylacetate"
      },
      {
        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 "ethyl
 2-[2-(1,3-benzothiazol-2-yl)phenoxy]-2-phenyl-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-(1,3-benzothiazol-2-yl)phenoxy]-2-phenyl-acetic acid
 ethyl 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/C23H19NO3S/c1-2-26-23(25)21(16-10-4-3-5-11-16)27-
19-14-8-6-12-17(19)22-24-18-13-7-9-15-20(18)28-22/h3-15,21H,2H2,1H3"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "DKBWVORLFRPQEU-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 { 6, 10, 0 }
      },
      {
        urn {
          label "Mass",
          name "Exact",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "389.10856464"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "C23H19NO3S"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "389.5"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "CCOC(=O)C(C1=CC=CC=C1)OC2=CC=CC=C2C3=NC4=CC=CC=C4S3"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "CCOC(=O)C(C1=CC=CC=C1)OC2=CC=CC=C2C3=NC4=CC=CC=C4S3"
      },
      {
        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 { 767, 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 "389.10856464"
      }
    },
    count {
      heavy-atom 28,
      atom-chiral 1,
      atom-chiral-def 0,
      atom-chiral-undef 1,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers -1
    }
  }
}