PC-Compounds ::= {
  {
    id {
      id cid 67124508
    },
    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,
        48,
        49,
        50,
        51
      },
      element {
        cl,
        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,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        2,
        2,
        3,
        3,
        4,
        4,
        5,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        11,
        11,
        12,
        12,
        13,
        13,
        14,
        14,
        14,
        15,
        15,
        16,
        16,
        17,
        17,
        18,
        19,
        21,
        21,
        21,
        23,
        23,
        24,
        25,
        25,
        26,
        26,
        28,
        28,
        29,
        29,
        30,
        30,
        31
      },
      aid2 {
        27,
        22,
        23,
        15,
        21,
        20,
        51,
        20,
        22,
        24,
        8,
        9,
        10,
        11,
        20,
        14,
        32,
        33,
        16,
        17,
        12,
        13,
        18,
        34,
        19,
        35,
        36,
        37,
        38,
        18,
        19,
        25,
        39,
        26,
        40,
        41,
        42,
        22,
        43,
        44,
        24,
        28,
        29,
        27,
        45,
        27,
        46,
        30,
        47,
        31,
        48,
        31,
        49,
        50
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single
      }
    },
    stereo {
      planar {
        left 7,
        ltop 9,
        lbottom 10,
        right 8,
        rtop 11,
        rbottom 20,
        parity any,
        type planar
      }
    },
    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,
          48,
          49,
          50,
          51
        },
        conformers {
          {
            x {
              { 152619, 10, -4 },
              { 46783, 10, -4 },
              { 67619, 10, -4 },
              { 107619, 10, -4 },
              { 122619, 10, -4 },
              { 46783, 10, -4 },
              { 112619, 10, -4 },
              { 107619, 10, -4 },
              { 107619, 10, -4 },
              { 122619, 10, -4 },
              { 97619, 10, -4 },
              { 92619, 10, -4 },
              { 92619, 10, -4 },
              { 112619, 10, -4 },
              { 77619, 10, -4 },
              { 127619, 10, -4 },
              { 127619, 10, -4 },
              { 82619, 10, -4 },
              { 82619, 10, -4 },
              { 112619, 10, -4 },
              { 62619, 10, -4 },
              { 52619, 10, -4 },
              { 3732, 10, -3 },
              { 3732, 10, -3 },
              { 137619, 10, -4 },
              { 137619, 10, -4 },
              { 142619, 10, -4 },
              { 2866, 10, -3 },
              { 2866, 10, -3 },
              { 2, 10, 0 },
              { 2, 10, 0 },
              { 102869, 10, -4 },
              { 102869, 10, -4 },
              { 95719, 10, -4 },
              { 95719, 10, -4 },
              { 107249, 10, -4 },
              { 115719, 10, -4 },
              { 117988, 10, -4 },
              { 124519, 10, -4 },
              { 124519, 10, -4 },
              { 79519, 10, -4 },
              { 79519, 10, -4 },
              { 68445, 10, -4 },
              { 61542, 10, -4 },
              { 140719, 10, -4 },
              { 140719, 10, -4 },
              { 2866, 10, -3 },
              { 2866, 10, -3 },
              { 14631, 10, -4 },
              { 14631, 10, -4 },
              { 110719, 10, -4 }
            },
            y {
              { -7015, 10, -4 },
              { 18353, 10, -4 },
              { 1645, 10, -4 },
              { 18966, 10, -4 },
              { 10306, 10, -4 },
              { 2258, 10, -4 },
              { -7015, 10, -4 },
              { 1645, 10, -4 },
              { -15675, 10, -4 },
              { -7015, 10, -4 },
              { 1645, 10, -4 },
              { -7015, 10, -4 },
              { 10306, 10, -4 },
              { -24335, 10, -4 },
              { 1645, 10, -4 },
              { 1645, 10, -4 },
              { -15675, 10, -4 },
              { -7015, 10, -4 },
              { 10306, 10, -4 },
              { 10306, 10, -4 },
              { 10306, 10, -4 },
              { 10306, 10, -4 },
              { 15306, 10, -4 },
              { 5306, 10, -4 },
              { 1645, 10, -4 },
              { -15675, 10, -4 },
              { -7015, 10, -4 },
              { 20306, 10, -4 },
              { 306, 10, -4 },
              { 15306, 10, -4 },
              { 5306, 10, -4 },
              { -1169, 10, -3 },
              { -1966, 10, -3 },
              { -12384, 10, -4 },
              { 15675, 10, -4 },
              { -27435, 10, -4 },
              { -29705, 10, -4 },
              { -21235, 10, -4 },
              { 7015, 10, -4 },
              { -21044, 10, -4 },
              { -12384, 10, -4 },
              { 15675, 10, -4 },
              { 12426, 10, -4 },
              { 16412, 10, -4 },
              { 7015, 10, -4 },
              { -21044, 10, -4 },
              { 26506, 10, -4 },
              { -5894, 10, -4 },
              { 18406, 10, -4 },
              { 2206, 10, -4 },
              { 24335, 10, -4 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                crossed,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                2,
                2,
                6,
                6,
                7,
                10,
                10,
                11,
                11,
                12,
                13,
                15,
                15,
                16,
                17,
                23,
                23,
                24,
                25,
                26,
                28,
                29,
                30
              },
              aid2 {
                22,
                23,
                22,
                24,
                8,
                16,
                17,
                12,
                13,
                18,
                19,
                18,
                19,
                25,
                26,
                24,
                28,
                29,
                27,
                27,
                30,
                31,
                31
              }
            }
          }
        }
      }
    },
    charge 0,
    props {
      {
        urn {
          label "Compound",
          name "Canonicalized",
          datatype uint,
          release "2012.11.26"
        },
        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 { 641, 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 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 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 '00000371E07A30004400000000000000000000000001600000003060
C000000000005801F400001E06000800000C0EA1DE2232CFB2081608AC0324F24C0483F8A0612F
3848983D366ED80E26B2E5B79B877828E4C011F8F90798C8A08E24000000000001004800000000
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 "2-[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]-3-(4-chlorophen
yl)pent-2-enoic acid"
      },
      {
        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-[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]-3-(4-chlorophen
yl)-2-pentenoic acid"
      },
      {
        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-(1,3-benzothiazol-2-ylmethoxy)phenyl]-3-(4-chlorophen
yl)pent-2-enoic acid"
      },
      {
        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-(1,3-benzothiazol-2-ylmethoxy)phenyl]-3-(4-chlorophen
yl)pent-2-enoic acid"
      },
      {
        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-(1,3-benzothiazol-2-ylmethoxy)phenyl]-3-(4-chlorophen
yl)pent-2-enoic acid"
      },
      {
        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-[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]-3-(4-chlorophen
yl)pent-2-enoic acid"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "InChI=1S/C25H20ClNO3S/c1-2-20(16-7-11-18(26)12-8-16)24(25(
28)29)17-9-13-19(14-10-17)30-15-23-27-21-5-3-4-6-22(21)31-23/h3-14H,2,15H2,1H3
,(H,28,29)"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "FNHNNEAGQCXZJX-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 { 72, 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 "449.0852424"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "C25H20ClNO3S"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "449.9"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "CCC(=C(C1=CC=C(C=C1)OCC2=NC3=CC=CC=C3S2)C(=O)O)C4=CC=C(C=C
4)Cl"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "CCC(=C(C1=CC=C(C=C1)OCC2=NC3=CC=CC=C3S2)C(=O)O)C4=CC=C(C=C
4)Cl"
      },
      {
        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 { 877, 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 "449.0852424"
      }
    },
    count {
      heavy-atom 31,
      atom-chiral 0,
      atom-chiral-def 0,
      atom-chiral-undef 0,
      bond-chiral 1,
      bond-chiral-def 0,
      bond-chiral-undef 1,
      isotope-atom 0,
      covalent-unit 1,
      tautomers -1
    }
  }
}