PC-Compounds ::= {
  {
    id {
      id cid 66651461
    },
    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
      },
      element {
        cl,
        s,
        o,
        o,
        n,
        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
      },
      charge {
        {
          aid 5,
          value 1
        }
      }
    },
    bonds {
      aid1 {
        1,
        2,
        2,
        3,
        3,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        6,
        7,
        7,
        8,
        8,
        10,
        10,
        11,
        12,
        12,
        12,
        13,
        13,
        13,
        15,
        15,
        16,
        16,
        17,
        17,
        18,
        18,
        19,
        20,
        20,
        20
      },
      aid2 {
        7,
        9,
        11,
        14,
        20,
        14,
        9,
        10,
        13,
        7,
        8,
        21,
        22,
        12,
        14,
        9,
        17,
        11,
        15,
        16,
        23,
        24,
        25,
        26,
        27,
        28,
        18,
        29,
        19,
        30,
        31,
        32,
        19,
        33,
        34,
        35,
        36,
        37
      },
      order {
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 7,
        above 1,
        top 6,
        bottom 12,
        below 14,
        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
        },
        conformers {
          {
            x {
              { 77619, 10, -4 },
              { 46783, 10, -4 },
              { 92619, 10, -4 },
              { 92619, 10, -4 },
              { 46783, 10, -4 },
              { 67619, 10, -4 },
              { 77619, 10, -4 },
              { 62619, 10, -4 },
              { 52619, 10, -4 },
              { 3732, 10, -3 },
              { 3732, 10, -3 },
              { 77619, 10, -4 },
              { 49889, 10, -4 },
              { 87619, 10, -4 },
              { 2866, 10, -3 },
              { 2866, 10, -3 },
              { 67619, 10, -4 },
              { 2, 10, 0 },
              { 2, 10, 0 },
              { 102619, 10, -4 },
              { 61793, 10, -4 },
              { 68695, 10, -4 },
              { 83819, 10, -4 },
              { 77619, 10, -4 },
              { 71419, 10, -4 },
              { 55783, 10, -4 },
              { 51815, 10, -4 },
              { 43996, 10, -4 },
              { 2866, 10, -3 },
              { 2866, 10, -3 },
              { 73819, 10, -4 },
              { 64519, 10, -4 },
              { 14631, 10, -4 },
              { 14631, 10, -4 },
              { 102619, 10, -4 },
              { 108819, 10, -4 },
              { 102619, 10, -4 }
            },
            y {
              { -18106, 10, -4 },
              { -7493, 10, -4 },
              { -16767, 10, -4 },
              { 554, 10, -4 },
              { 8601, 10, -4 },
              { -8106, 10, -4 },
              { -8106, 10, -4 },
              { 554, 10, -4 },
              { 554, 10, -4 },
              { 5554, 10, -4 },
              { -4446, 10, -4 },
              { 1894, 10, -4 },
              { 18106, 10, -4 },
              { -8106, 10, -4 },
              { 10554, 10, -4 },
              { -9446, 10, -4 },
              { 9214, 10, -4 },
              { 5554, 10, -4 },
              { -4446, 10, -4 },
              { -16767, 10, -4 },
              { -10227, 10, -4 },
              { -14212, 10, -4 },
              { 1894, 10, -4 },
              { 8094, 10, -4 },
              { 1894, 10, -4 },
              { 1618, 10, -3 },
              { 24, 10, -1 },
              { 20032, 10, -4 },
              { 16754, 10, -4 },
              { -15646, 10, -4 },
              { 9214, 10, -4 },
              { 14584, 10, -4 },
              { 8654, 10, -4 },
              { -7546, 10, -4 },
              { -22967, 10, -4 },
              { -16767, 10, -4 },
              { -10567, 10, -4 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                wavy,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                2,
                2,
                5,
                5,
                7,
                10,
                10,
                11,
                15,
                16,
                18
              },
              aid2 {
                9,
                11,
                9,
                10,
                1,
                11,
                15,
                16,
                18,
                19,
                19
              }
            }
          }
        }
      }
    },
    charge 1,
    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 { 403, 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 3
      },
      {
        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 5
      },
      {
        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 '00000371E07230004400000000000000000000000001600000003000
0000000000005801F000001E06000000000C0A81D60632C9B30C1408AC0324F24C0083F0A0610A
3848D83D3867984820B2E19191842008648000E8C8079811020C00000000000001000000000000
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 "methyl
 2-chloro-2-methyl-4-(3-methyl-1,3-benzothiazol-3-ium-2-yl)pent-4-enoate"
      },
      {
        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-chloro-2-methyl-4-(3-methyl-1,3-benzothiazol-3-ium-2-yl)
-4-pentenoic acid methyl 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 "methyl
 2-chloro-2-methyl-4-(3-methyl-1,3-benzothiazol-3-ium-2-yl)pent-4-enoate"
      },
      {
        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 "methyl
 2-chloro-2-methyl-4-(3-methyl-1,3-benzothiazol-3-ium-2-yl)pent-4-enoate"
      },
      {
        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 "methyl
 2-chloranyl-2-methyl-4-(3-methyl-1,3-benzothiazol-3-ium-2-yl)pent-4-enoate"
      },
      {
        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-chloro-2-methyl-4-(3-methyl-1,3-benzothiazol-3-ium-2-yl)
pent-4-enoic acid methyl 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/C15H17ClNO2S/c1-10(9-15(2,16)14(18)19-4)13-17(3)1
1-7-5-6-8-12(11)20-13/h5-8H,1,9H2,2-4H3/q+1"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "GWFOGNMMKRZLBD-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 { 46, 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 "310.0668527"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "C15H17ClNO2S+"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "310.8"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "CC(CC(=C)C1=[N+](C2=CC=CC=C2S1)C)(C(=O)OC)Cl"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "CC(CC(=C)C1=[N+](C2=CC=CC=C2S1)C)(C(=O)OC)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 { 584, 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 "310.0668527"
      }
    },
    count {
      heavy-atom 20,
      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
    }
  }
}