PC-Compounds ::= {
  {
    id {
      id cid 4969559
    },
    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
      },
      element {
        s,
        o,
        o,
        n,
        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,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        4,
        4,
        4,
        5,
        5,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        10,
        10,
        10,
        11,
        13,
        13,
        13,
        14,
        14,
        14,
        15,
        15,
        16,
        16,
        17,
        18,
        19,
        19,
        20,
        21,
        21,
        21,
        22,
        22,
        22,
        23,
        23,
        24,
        24,
        26,
        26,
        27
      },
      aid2 {
        12,
        19,
        25,
        49,
        25,
        9,
        13,
        21,
        12,
        20,
        28,
        8,
        11,
        12,
        14,
        29,
        30,
        15,
        16,
        11,
        17,
        18,
        31,
        22,
        32,
        33,
        25,
        34,
        35,
        17,
        36,
        18,
        37,
        38,
        39,
        20,
        23,
        24,
        40,
        41,
        42,
        28,
        43,
        44,
        26,
        45,
        27,
        46,
        27,
        47,
        48
      },
      order {
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        triple,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single
      }
    },
    stereo {
      planar {
        left 7,
        ltop 8,
        lbottom 12,
        right 11,
        rtop 10,
        rbottom 31,
        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
        },
        conformers {
          {
            x {
              { 46783, 10, -4 },
              { 62619, 10, -4 },
              { 77619, 10, -4 },
              { 107619, 10, -4 },
              { 46783, 10, -4 },
              { 132619, 10, -4 },
              { 62619, 10, -4 },
              { 67619, 10, -4 },
              { 97619, 10, -4 },
              { 77619, 10, -4 },
              { 67619, 10, -4 },
              { 52619, 10, -4 },
              { 112619, 10, -4 },
              { 62619, 10, -4 },
              { 92619, 10, -4 },
              { 92619, 10, -4 },
              { 82619, 10, -4 },
              { 82619, 10, -4 },
              { 3732, 10, -3 },
              { 3732, 10, -3 },
              { 112619, 10, -4 },
              { 122619, 10, -4 },
              { 2866, 10, -3 },
              { 2866, 10, -3 },
              { 67619, 10, -4 },
              { 2, 10, 0 },
              { 2, 10, 0 },
              { 127619, 10, -4 },
              { 72368, 10, -4 },
              { 72368, 10, -4 },
              { 64519, 10, -4 },
              { 106793, 10, -4 },
              { 113695, 10, -4 },
              { 57869, 10, -4 },
              { 57869, 10, -4 },
              { 95719, 10, -4 },
              { 95719, 10, -4 },
              { 79519, 10, -4 },
              { 79519, 10, -4 },
              { 117988, 10, -4 },
              { 115719, 10, -4 },
              { 107249, 10, -4 },
              { 128445, 10, -4 },
              { 121542, 10, -4 },
              { 2866, 10, -3 },
              { 2866, 10, -3 },
              { 14631, 10, -4 },
              { 14631, 10, -4 },
              { 65719, 10, -4 }
            },
            y {
              { 5363, 10, -4 },
              { 31956, 10, -4 },
              { 23296, 10, -4 },
              { -11345, 10, -4 },
              { -10732, 10, -4 },
              { -37326, 10, -4 },
              { -2685, 10, -4 },
              { 5976, 10, -4 },
              { -11345, 10, -4 },
              { -11345, 10, -4 },
              { -11345, 10, -4 },
              { -2685, 10, -4 },
              { -20005, 10, -4 },
              { 14636, 10, -4 },
              { -20005, 10, -4 },
              { -2685, 10, -4 },
              { -20005, 10, -4 },
              { -2685, 10, -4 },
              { 2315, 10, -4 },
              { -7685, 10, -4 },
              { -2685, 10, -4 },
              { -20005, 10, -4 },
              { 7315, 10, -4 },
              { -12685, 10, -4 },
              { 23296, 10, -4 },
              { 2315, 10, -4 },
              { -7685, 10, -4 },
              { -28665, 10, -4 },
              { 199, 10, -3 },
              { 9961, 10, -4 },
              { -16714, 10, -4 },
              { -22126, 10, -4 },
              { -26111, 10, -4 },
              { 18621, 10, -4 },
              { 1065, 10, -3 },
              { -25375, 10, -4 },
              { 2685, 10, -4 },
              { -25375, 10, -4 },
              { 2685, 10, -4 },
              { -5785, 10, -4 },
              { 2685, 10, -4 },
              { 415, 10, -4 },
              { -17885, 10, -4 },
              { -13899, 10, -4 },
              { 13515, 10, -4 },
              { -18885, 10, -4 },
              { 5415, 10, -4 },
              { -10785, 10, -4 },
              { 37326, 10, -4 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                crossed,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                1,
                1,
                5,
                5,
                7,
                9,
                9,
                10,
                10,
                15,
                16,
                19,
                19,
                20,
                23,
                24,
                26
              },
              aid2 {
                12,
                19,
                12,
                20,
                11,
                15,
                16,
                17,
                18,
                17,
                18,
                20,
                23,
                24,
                26,
                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 { 606, 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 6
      },
      {
        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 8
      },
      {
        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
0000000000005801F400001E04000800000C08C1DE0432C9B3081208BC0724F24C0083F0A0610A
3848983D38649808A0B2E09191846008648000E8C8079891020E08000000000001001000000000
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-(1,3-benzothiazol-2-yl)-5-[4-[2-cyanoethyl(methyl)amino]
phenyl]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 "2021.05.07"
        },
        value sval "4-(1,3-benzothiazol-2-yl)-5-[4-[2-cyanoethyl(methyl)amino]
phenyl]-4-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 "4-(1,3-benzothiazol-2-yl)-5-[4-[2-cyanoethyl(methyl)amino]
phenyl]pent-4-enoic acid"
      },
      {
        urn {
          label "IUPAC Name",
          name "Preferred",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "4-(1,3-benzothiazol-2-yl)-5-[4-[2-cyanoethyl(methyl)amino]
phenyl]pent-4-enoic acid"
      },
      {
        urn {
          label "IUPAC Name",
          name "Systematic",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "4-(1,3-benzothiazol-2-yl)-5-[4-[2-cyanoethyl(methyl)amino]
phenyl]pent-4-enoic acid"
      },
      {
        urn {
          label "IUPAC Name",
          name "Traditional",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "4-(1,3-benzothiazol-2-yl)-5-[4-[2-cyanoethyl(methyl)amino]
phenyl]pent-4-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/C22H21N3O2S/c1-25(14-4-13-23)18-10-7-16(8-11-18)1
5-17(9-12-21(26)27)22-24-19-5-2-3-6-20(19)28-22/h2-3,5-8,10-11,15H,4,9,12,14H2
,1H3,(H,26,27)"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "XDWWLULEWPBXCT-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 { 45, 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 "391.13544809"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "C22H21N3O2S"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "391.5"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "CN(CCC#N)C1=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 "2021.05.07"
        },
        value sval "CN(CCC#N)C1=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 "2021.05.07"
        },
        value fval { 106, 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 "391.13544809"
      }
    },
    count {
      heavy-atom 28,
      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
    }
  }
}