PC-Compounds ::= {
  {
    id {
      id cid 7842262
    },
    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,
        8,
        8,
        9,
        9,
        10,
        11,
        11,
        12,
        12,
        14,
        14,
        14,
        15,
        15,
        16,
        16,
        17,
        17,
        18,
        18,
        19,
        20,
        20,
        21,
        21,
        22,
        23,
        23,
        23,
        24,
        24,
        25,
        25,
        26,
        27,
        28,
        28,
        28
      },
      aid2 {
        7,
        9,
        13,
        14,
        17,
        20,
        13,
        7,
        10,
        7,
        8,
        11,
        12,
        13,
        10,
        15,
        16,
        18,
        29,
        19,
        30,
        17,
        31,
        32,
        21,
        35,
        22,
        36,
        33,
        34,
        19,
        37,
        38,
        24,
        25,
        22,
        39,
        40,
        26,
        27,
        28,
        26,
        41,
        27,
        42,
        43,
        44,
        45,
        46,
        47
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        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,
          44,
          45,
          46,
          47
        },
        conformers {
          {
            x {
              { 46783, 10, -4 },
              { 67619, 10, -4 },
              { 62619, 10, -4 },
              { 52619, 10, -4 },
              { 46783, 10, -4 },
              { 62619, 10, -4 },
              { 52619, 10, -4 },
              { 67619, 10, -4 },
              { 3732, 10, -3 },
              { 3732, 10, -3 },
              { 67619, 10, -4 },
              { 77619, 10, -4 },
              { 62619, 10, -4 },
              { 62619, 10, -4 },
              { 2866, 10, -3 },
              { 2866, 10, -3 },
              { 67619, 10, -4 },
              { 77619, 10, -4 },
              { 82619, 10, -4 },
              { 67619, 10, -4 },
              { 2, 10, 0 },
              { 2, 10, 0 },
              { 77619, 10, -4 },
              { 77619, 10, -4 },
              { 62619, 10, -4 },
              { 82619, 10, -4 },
              { 67619, 10, -4 },
              { 82619, 10, -4 },
              { 64519, 10, -4 },
              { 80719, 10, -4 },
              { 57869, 10, -4 },
              { 57869, 10, -4 },
              { 72368, 10, -4 },
              { 72368, 10, -4 },
              { 2866, 10, -3 },
              { 2866, 10, -3 },
              { 80719, 10, -4 },
              { 88819, 10, -4 },
              { 14631, 10, -4 },
              { 14631, 10, -4 },
              { 80719, 10, -4 },
              { 56419, 10, -4 },
              { 88819, 10, -4 },
              { 64519, 10, -4 },
              { 77249, 10, -4 },
              { 85719, 10, -4 },
              { 87988, 10, -4 }
            },
            y {
              { 46349, 10, -4 },
              { 1232, 10, -3 },
              { -1366, 10, -3 },
              { 20981, 10, -4 },
              { 30254, 10, -4 },
              { 38301, 10, -4 },
              { 38301, 10, -4 },
              { 29641, 10, -4 },
              { 43301, 10, -4 },
              { 33301, 10, -4 },
              { 46962, 10, -4 },
              { 29641, 10, -4 },
              { 20981, 10, -4 },
              { 366, 10, -3 },
              { 48301, 10, -4 },
              { 28301, 10, -4 },
              { -5, 10, -1 },
              { 46962, 10, -4 },
              { 38301, 10, -4 },
              { -2232, 10, -3 },
              { 43301, 10, -4 },
              { 33301, 10, -4 },
              { -39641, 10, -4 },
              { -2232, 10, -3 },
              { -30981, 10, -4 },
              { -30981, 10, -4 },
              { -39641, 10, -4 },
              { -48301, 10, -4 },
              { 52331, 10, -4 },
              { 24272, 10, -4 },
              { 7646, 10, -4 },
              { -325, 10, -4 },
              { -8985, 10, -4 },
              { -1015, 10, -4 },
              { 54501, 10, -4 },
              { 22101, 10, -4 },
              { 52331, 10, -4 },
              { 38301, 10, -4 },
              { 46401, 10, -4 },
              { 30201, 10, -4 },
              { -16951, 10, -4 },
              { -30981, 10, -4 },
              { -30981, 10, -4 },
              { -4501, 10, -3 },
              { -51401, 10, -4 },
              { -53671, 10, -4 },
              { -45201, 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,
                8,
                9,
                9,
                10,
                11,
                12,
                15,
                16,
                18,
                20,
                20,
                21,
                23,
                23,
                24,
                25
              },
              aid2 {
                7,
                9,
                7,
                10,
                8,
                11,
                12,
                10,
                15,
                16,
                18,
                19,
                21,
                22,
                19,
                24,
                25,
                22,
                26,
                27,
                26,
                27
              }
            }
          }
        }
      }
    },
    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 { 508, 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 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
C000000000005801F400001E04000000000C0CA1DE0232CFB2081408AC0324F24C0083F8A0652A
3848983D366CD80D26B2E4B59B863928E4C011EAE987BCC8A08EA0000000001001004000000000
200200000000000000'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-(4-methylphenoxy)ethyl 2-(1,3-benzothiazol-2-yl)benzoate"
      },
      {
        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-(1,3-benzothiazol-2-yl)benzoic acid
 2-(4-methylphenoxy)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 "2-(4-methylphenoxy)ethyl 2-(1,3-benzothiazol-2-yl)benzoate"
      },
      {
        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-(4-methylphenoxy)ethyl 2-(1,3-benzothiazol-2-yl)benzoate"
      },
      {
        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-(4-methylphenoxy)ethyl 2-(1,3-benzothiazol-2-yl)benzoate"
      },
      {
        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-(1,3-benzothiazol-2-yl)benzoic acid
 2-(4-methylphenoxy)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/c1-16-10-12-17(13-11-16)26-14-15-27-23
(25)19-7-3-2-6-18(19)22-24-20-8-4-5-9-21(20)28-22/h2-13H,14-15H2,1H3"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "HBVMFZIOIBMZIX-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 { 59, 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 "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 "CC1=CC=C(C=C1)OCCOC(=O)C2=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 "CC1=CC=C(C=C1)OCCOC(=O)C2=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 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
    }
  }
}