PC-Compounds ::= {
  {
    id {
      id cid 68513290
    },
    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
      },
      element {
        s,
        o,
        o,
        o,
        n,
        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,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        3,
        4,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        9,
        9,
        10,
        10,
        11,
        12,
        13,
        13,
        13,
        14,
        15,
        15,
        16,
        17,
        17,
        18,
        18,
        19,
        19,
        20,
        20,
        21,
        21,
        22,
        22,
        23,
        23,
        24,
        25,
        25,
        26,
        26
      },
      aid2 {
        10,
        14,
        7,
        9,
        27,
        28,
        28,
        11,
        14,
        28,
        45,
        46,
        8,
        13,
        29,
        18,
        19,
        12,
        15,
        11,
        12,
        16,
        30,
        31,
        32,
        33,
        17,
        16,
        34,
        35,
        20,
        21,
        22,
        36,
        23,
        37,
        25,
        38,
        26,
        39,
        24,
        40,
        24,
        41,
        42,
        27,
        43,
        27,
        44
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 7,
        above 2,
        top 8,
        bottom 13,
        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
        },
        conformers {
          {
            x {
              { 90084, 10, -4 },
              { 54641, 10, -4 },
              { 13592, 10, -3 },
              { 13592, 10, -3 },
              { 90084, 10, -4 },
              { 15092, 10, -3 },
              { 45981, 10, -4 },
              { 3732, 10, -3 },
              { 63301, 10, -4 },
              { 80622, 10, -4 },
              { 80622, 10, -4 },
              { 71962, 10, -4 },
              { 45981, 10, -4 },
              { 9592, 10, -3 },
              { 63301, 10, -4 },
              { 71962, 10, -4 },
              { 10592, 10, -3 },
              { 2866, 10, -3 },
              { 3732, 10, -3 },
              { 11092, 10, -3 },
              { 11092, 10, -3 },
              { 2, 10, 0 },
              { 2866, 10, -3 },
              { 2, 10, 0 },
              { 12092, 10, -3 },
              { 12092, 10, -3 },
              { 12592, 10, -3 },
              { 14092, 10, -3 },
              { 45981, 10, -4 },
              { 71962, 10, -4 },
              { 39781, 10, -4 },
              { 45981, 10, -4 },
              { 52181, 10, -4 },
              { 57932, 10, -4 },
              { 71962, 10, -4 },
              { 2866, 10, -3 },
              { 4269, 10, -3 },
              { 10782, 10, -3 },
              { 10782, 10, -3 },
              { 14631, 10, -4 },
              { 2866, 10, -3 },
              { 14631, 10, -4 },
              { 12402, 10, -3 },
              { 12402, 10, -3 },
              { 15402, 10, -3 },
              { 15402, 10, -3 }
            },
            y {
              { 4208, 10, -4 },
              { 616, 10, -3 },
              { -384, 10, -3 },
              { -2116, 10, -3 },
              { -11887, 10, -4 },
              { -125, 10, -2 },
              { 116, 10, -3 },
              { 616, 10, -3 },
              { 116, 10, -3 },
              { 116, 10, -3 },
              { -884, 10, -3 },
              { 616, 10, -3 },
              { -884, 10, -3 },
              { -384, 10, -3 },
              { -884, 10, -3 },
              { -1384, 10, -3 },
              { -384, 10, -3 },
              { 116, 10, -3 },
              { 1616, 10, -3 },
              { 4821, 10, -4 },
              { -125, 10, -2 },
              { 616, 10, -3 },
              { 2116, 10, -3 },
              { 1616, 10, -3 },
              { 4821, 10, -4 },
              { -125, 10, -2 },
              { -384, 10, -3 },
              { -125, 10, -2 },
              { 736, 10, -3 },
              { 1236, 10, -3 },
              { -884, 10, -3 },
              { -1504, 10, -3 },
              { -884, 10, -3 },
              { -1194, 10, -3 },
              { -2004, 10, -3 },
              { -504, 10, -3 },
              { 1926, 10, -3 },
              { 1019, 10, -3 },
              { -17869, 10, -4 },
              { 306, 10, -3 },
              { 2736, 10, -3 },
              { 1926, 10, -3 },
              { 1019, 10, -3 },
              { -17869, 10, -4 },
              { -17869, 10, -4 },
              { -7131, 10, -4 }
            },
            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,
                7,
                8,
                8,
                9,
                9,
                10,
                10,
                11,
                15,
                17,
                17,
                18,
                19,
                20,
                21,
                22,
                23,
                25,
                26
              },
              aid2 {
                10,
                14,
                11,
                14,
                13,
                18,
                19,
                12,
                15,
                11,
                12,
                16,
                16,
                20,
                21,
                22,
                23,
                25,
                26,
                24,
                24,
                27,
                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 { 52, 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 1
      },
      {
        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 6
      },
      {
        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 '00000371E07B30004000000000000000000000000001600000003060
C000000000005801F400001E04100000000C1CA1DE0232CFB2481408AC0324625C0083F8A0612A
3848983C366C990C26A2E4B19B8E3A28E4C011E8E807B0D0A20E20400004000001004080000800
000200000000000000'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 "[4-[6-(1-phenylethoxy)-1,3-benzothiazol-2-yl]phenyl]
 carbamate"
      },
      {
        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 "carbamic acid
 [4-[6-(1-phenylethoxy)-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 "[4-[6-(1-phenylethoxy)-1,3-benzothiazol-2-yl]phenyl]
 carbamate"
      },
      {
        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 "[4-[6-(1-phenylethoxy)-1,3-benzothiazol-2-yl]phenyl]
 carbamate"
      },
      {
        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 "[4-[6-(1-phenylethoxy)-1,3-benzothiazol-2-yl]phenyl]
 carbamate"
      },
      {
        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 "carbamic acid
 [4-[6-(1-phenylethoxy)-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/C22H18N2O3S/c1-14(15-5-3-2-4-6-15)26-18-11-12-19-
20(13-18)28-21(24-19)16-7-9-17(10-8-16)27-22(23)25/h2-14H,1H3,(H2,23,25)"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "UCWBFKQQDXUKEK-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 { 51, 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 "390.10381361"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "C22H18N2O3S"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "390.5"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "CC(C1=CC=CC=C1)OC2=CC3=C(C=C2)N=C(S3)C4=CC=C(C=C4)OC(=O)N"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "CC(C1=CC=CC=C1)OC2=CC3=C(C=C2)N=C(S3)C4=CC=C(C=C4)OC(=O)N"
      },
      {
        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 { 103, 10, 0 }
      },
      {
        urn {
          label "Weight",
          name "MonoIsotopic",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "390.10381361"
      }
    },
    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
    }
  }
}