PC-Compounds ::= {
  {
    id {
      id cid 216306
    },
    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
      },
      element {
        cl,
        s,
        o,
        n,
        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
      },
      charge {
        {
          aid 1,
          value -1
        },
        {
          aid 4,
          value 1
        }
      }
    },
    bonds {
      aid1 {
        2,
        2,
        3,
        4,
        4,
        4,
        5,
        5,
        6,
        6,
        6,
        7,
        8,
        9,
        10,
        10,
        10,
        11,
        11,
        12,
        12,
        12,
        13,
        13,
        14,
        14,
        15,
        15,
        16,
        16,
        17
      },
      aid2 {
        7,
        8,
        9,
        5,
        6,
        8,
        7,
        10,
        9,
        18,
        19,
        12,
        20,
        11,
        21,
        22,
        23,
        13,
        14,
        24,
        25,
        26,
        15,
        27,
        16,
        28,
        17,
        29,
        17,
        30,
        31
      },
      order {
        single,
        single,
        double,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single
      }
    },
    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
        },
        conformers {
          {
            x {
              { 66187, 10, -4 },
              { 1769, 10, -3 },
              { 5369, 10, -4 },
              { 2269, 10, -3 },
              { 3078, 10, -3 },
              { 2269, 10, -3 },
              { 2769, 10, -3 },
              { 146, 10, -2 },
              { 1403, 10, -3 },
              { 40291, 10, -4 },
              { 1403, 10, -3 },
              { 33568, 10, -4 },
              { 2269, 10, -3 },
              { 5369, 10, -4 },
              { 2269, 10, -3 },
              { 5369, 10, -4 },
              { 1403, 10, -3 },
              { 2481, 10, -3 },
              { 28796, 10, -4 },
              { 8703, 10, -4 },
              { 38375, 10, -4 },
              { 46187, 10, -4 },
              { 42206, 10, -4 },
              { 38584, 10, -4 },
              { 37212, 10, -4 },
              { 28552, 10, -4 },
              { 28059, 10, -4 },
              { 0, 10, 0 },
              { 28059, 10, -4 },
              { 0, 10, 0 },
              { 1403, 10, -3 }
            },
            y {
              { 37347, 10, -4 },
              { 66588, 10, -4 },
              { 412, 10, -2 },
              { 512, 10, -2 },
              { 57078, 10, -4 },
              { 412, 10, -2 },
              { 66588, 10, -4 },
              { 57078, 10, -4 },
              { 362, 10, -2 },
              { 53988, 10, -4 },
              { 262, 10, -2 },
              { 74679, 10, -4 },
              { 212, 10, -2 },
              { 212, 10, -2 },
              { 112, 10, -2 },
              { 112, 10, -2 },
              { 62, 10, -2 },
              { 35374, 10, -4 },
              { 42277, 10, -4 },
              { 55162, 10, -4 },
              { 48091, 10, -4 },
              { 52072, 10, -4 },
              { 59884, 10, -4 },
              { 71034, 10, -4 },
              { 79694, 10, -4 },
              { 78323, 10, -4 },
              { 243, 10, -2 },
              { 243, 10, -2 },
              { 81, 10, -2 },
              { 81, 10, -2 },
              { 0, 10, 0 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                2,
                2,
                4,
                4,
                5,
                11,
                11,
                13,
                14,
                15,
                16
              },
              aid2 {
                7,
                8,
                5,
                8,
                7,
                13,
                14,
                15,
                16,
                17,
                17
              }
            }
          }
        }
      }
    },
    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 { 25, 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 "2021.10.14"
        },
        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 "2021.10.14"
        },
        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 "2021.10.14"
        },
        value ival 3
      },
      {
        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 '00000371C07220004400000000000000000000000001600000003000
0000000000000001C000001E04000000000C0CC1DE04B681930C1008AC03A473440002F0A07508
3808D815B840C8082032E09531842100208000C889871888808E00000000000000000000000000
000000000000000000'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 "2-(4,5-dimethylthiazol-3-ium-3-yl)-1-phenyl-ethanone;chlor
ide"
      },
      {
        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 "2-(4,5-dimethyl-3-thiazol-3-iumyl)-1-phenylethanone;chlori
de"
      },
      {
        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 "2-(4,5-dimethyl-1,3-thiazol-3-ium-3-yl)-1-phenylethanone;c
hloride"
      },
      {
        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 "2-(4,5-dimethyl-1,3-thiazol-3-ium-3-yl)-1-phenylethanone;c
hloride"
      },
      {
        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 "2-(4,5-dimethyl-1,3-thiazol-3-ium-3-yl)-1-phenyl-ethanone;
chloride"
      },
      {
        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 "2-(4,5-dimethylthiazol-3-ium-3-yl)-1-phenyl-ethanone;chlor
ide"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "InChI=1S/C13H14NOS.ClH/c1-10-11(2)16-9-14(10)8-13(15)12-6-
4-3-5-7-12;/h3-7,9H,8H2,1-2H3;1H/q+1;/p-1"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "MKOMESMZHZNBIZ-UHFFFAOYSA-M"
      },
      {
        urn {
          label "Mass",
          name "Exact",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "267.0484629"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "C13H14ClNOS"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "267.77"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "CC1=C(SC=[N+]1CC(=O)C2=CC=CC=C2)C.[Cl-]"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "CC1=C(SC=[N+]1CC(=O)C2=CC=CC=C2)C.[Cl-]"
      },
      {
        urn {
          label "Topological",
          name "Polar Surface Area",
          datatype double,
          implementation "E_TPSA",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.10.14"
        },
        value fval { 492, 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 "267.0484629"
      }
    },
    count {
      heavy-atom 17,
      atom-chiral 0,
      atom-chiral-def 0,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 2,
      tautomers -1
    }
  }
}