PC-Compounds ::= {
  {
    id {
      id cid 4780614
    },
    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
      },
      element {
        s,
        o,
        o,
        n,
        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,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        8,
        8,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        13,
        14,
        14,
        15,
        15,
        16,
        16,
        16,
        17,
        18,
        19,
        19,
        20,
        20,
        22,
        22,
        22,
        23,
        23,
        24
      },
      aid2 {
        7,
        12,
        21,
        43,
        21,
        7,
        13,
        6,
        7,
        8,
        10,
        25,
        26,
        9,
        27,
        14,
        15,
        21,
        28,
        29,
        16,
        17,
        18,
        13,
        19,
        20,
        17,
        30,
        18,
        31,
        22,
        32,
        33,
        34,
        35,
        23,
        36,
        24,
        37,
        38,
        39,
        40,
        24,
        41,
        42
      },
      order {
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single
      }
    },
    stereo {
      planar {
        left 5,
        ltop 6,
        lbottom 7,
        right 8,
        rtop 9,
        rbottom 27,
        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
        },
        conformers {
          {
            x {
              { 46783, 10, -4 },
              { 62619, 10, -4 },
              { 77619, 10, -4 },
              { 46783, 10, -4 },
              { 62619, 10, -4 },
              { 67619, 10, -4 },
              { 52619, 10, -4 },
              { 67619, 10, -4 },
              { 77619, 10, -4 },
              { 62619, 10, -4 },
              { 97619, 10, -4 },
              { 3732, 10, -3 },
              { 3732, 10, -3 },
              { 82619, 10, -4 },
              { 82619, 10, -4 },
              { 107619, 10, -4 },
              { 92619, 10, -4 },
              { 92619, 10, -4 },
              { 2866, 10, -3 },
              { 2866, 10, -3 },
              { 67619, 10, -4 },
              { 112619, 10, -4 },
              { 2, 10, 0 },
              { 2, 10, 0 },
              { 72368, 10, -4 },
              { 72368, 10, -4 },
              { 64519, 10, -4 },
              { 57869, 10, -4 },
              { 57869, 10, -4 },
              { 79519, 10, -4 },
              { 79519, 10, -4 },
              { 113445, 10, -4 },
              { 106542, 10, -4 },
              { 95719, 10, -4 },
              { 95719, 10, -4 },
              { 2866, 10, -3 },
              { 2866, 10, -3 },
              { 107249, 10, -4 },
              { 115719, 10, -4 },
              { 117988, 10, -4 },
              { 14631, 10, -4 },
              { 14631, 10, -4 },
              { 65719, 10, -4 }
            },
            y {
              { -3298, 10, -4 },
              { 23296, 10, -4 },
              { 14636, 10, -4 },
              { -19392, 10, -4 },
              { -11345, 10, -4 },
              { -2685, 10, -4 },
              { -11345, 10, -4 },
              { -20005, 10, -4 },
              { -20005, 10, -4 },
              { 5976, 10, -4 },
              { -20005, 10, -4 },
              { -6345, 10, -4 },
              { -16345, 10, -4 },
              { -28665, 10, -4 },
              { -11345, 10, -4 },
              { -20005, 10, -4 },
              { -28665, 10, -4 },
              { -11345, 10, -4 },
              { -1345, 10, -4 },
              { -21345, 10, -4 },
              { 14636, 10, -4 },
              { -28665, 10, -4 },
              { -6345, 10, -4 },
              { -16345, 10, -4 },
              { -667, 10, -3 },
              { 1301, 10, -4 },
              { -25375, 10, -4 },
              { 9961, 10, -4 },
              { 199, 10, -3 },
              { -34035, 10, -4 },
              { -5976, 10, -4 },
              { -17885, 10, -4 },
              { -13899, 10, -4 },
              { -34035, 10, -4 },
              { -5976, 10, -4 },
              { 4855, 10, -4 },
              { -27545, 10, -4 },
              { -31765, 10, -4 },
              { -34035, 10, -4 },
              { -25565, 10, -4 },
              { -3245, 10, -4 },
              { -19445, 10, -4 },
              { 28665, 10, -4 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                crossed,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                1,
                1,
                4,
                4,
                5,
                9,
                9,
                11,
                11,
                12,
                12,
                13,
                14,
                15,
                19,
                20,
                23
              },
              aid2 {
                7,
                12,
                7,
                13,
                8,
                14,
                15,
                17,
                18,
                13,
                19,
                20,
                17,
                18,
                23,
                24,
                24
              }
            }
          }
        }
      }
    },
    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 { 457, 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 "2021.10.14"
        },
        value ival 4
      },
      {
        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 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 "2021.10.14"
        },
        value binary '00000371E07A30004000000000000000000000000001600000003060
0000000000005801F400001E04000800000C0881DE0032C9B2081208AC0324F24C0083F0A0610A
3848983D3064980820B2E09191846008648000E8C8079891C20E40000000000001008000000000
000200000000000000'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 "4-(1,3-benzothiazol-2-yl)-5-(4-ethylphenyl)pent-4-enoic
 acid"
      },
      {
        urn {
          label "IUPAC Name",
          name "CAS-like Style",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "4-(1,3-benzothiazol-2-yl)-5-(4-ethylphenyl)-4-pentenoic
 acid"
      },
      {
        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 "4-(1,3-benzothiazol-2-yl)-5-(4-ethylphenyl)pent-4-enoic
 acid"
      },
      {
        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 "4-(1,3-benzothiazol-2-yl)-5-(4-ethylphenyl)pent-4-enoic
 acid"
      },
      {
        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-(1,3-benzothiazol-2-yl)-5-(4-ethylphenyl)pent-4-enoic
 acid"
      },
      {
        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 "4-(1,3-benzothiazol-2-yl)-5-(4-ethylphenyl)pent-4-enoic
 acid"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "InChI=1S/C20H19NO2S/c1-2-14-7-9-15(10-8-14)13-16(11-12-19(
22)23)20-21-17-5-3-4-6-18(17)24-20/h3-10,13H,2,11-12H2,1H3,(H,22,23)"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "MVBWSGYTNMBQBS-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 "337.11365002"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "C20H19NO2S"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "337.4"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "CCC1=CC=C(C=C1)C=C(CCC(=O)O)C2=NC3=CC=CC=C3S2"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "CCC1=CC=C(C=C1)C=C(CCC(=O)O)C2=NC3=CC=CC=C3S2"
      },
      {
        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 { 784, 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 "337.11365002"
      }
    },
    count {
      heavy-atom 24,
      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
    }
  }
}