PC-Compounds ::= {
  {
    id {
      id cid 15945006
    },
    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
      },
      element {
        cl,
        s,
        o,
        o,
        o,
        o,
        o,
        n,
        n,
        n,
        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
      },
      charge {
        {
          aid 4,
          value -1
        },
        {
          aid 9,
          value 1
        }
      }
    },
    bonds {
      aid1 {
        1,
        1,
        1,
        1,
        2,
        2,
        3,
        3,
        8,
        8,
        8,
        9,
        9,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        12,
        13,
        13,
        14,
        14,
        16,
        17,
        17,
        18,
        18,
        19,
        19,
        20,
        20,
        21,
        21,
        22,
        22,
        23,
        23,
        24,
        24,
        25,
        25,
        26,
        26,
        27,
        28
      },
      aid2 {
        4,
        5,
        6,
        7,
        9,
        15,
        13,
        14,
        11,
        12,
        15,
        16,
        17,
        15,
        16,
        13,
        29,
        30,
        14,
        31,
        32,
        33,
        34,
        35,
        36,
        18,
        19,
        20,
        21,
        22,
        23,
        37,
        24,
        38,
        25,
        39,
        26,
        40,
        27,
        41,
        27,
        42,
        28,
        43,
        28,
        44,
        45,
        46
      },
      order {
        single,
        double,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        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,
          32,
          33,
          34,
          35,
          36,
          37,
          38,
          39,
          40,
          41,
          42,
          43,
          44,
          45,
          46
        },
        conformers {
          {
            x {
              { 10302, 10, -3 },
              { 23751, 10, -4 },
              { 9207, 10, -4 },
              { 94359, 10, -4 },
              { 11168, 10, -3 },
              { 9802, 10, -3 },
              { 10802, 10, -3 },
              { 20963, 10, -4 },
              { 31841, 10, -4 },
              { 36841, 10, -4 },
              { 2503, 10, -3 },
              { 11018, 10, -4 },
              { 19153, 10, -4 },
              { 514, 10, -3 },
              { 26841, 10, -4 },
              { 39931, 10, -4 },
              { 31841, 10, -4 },
              { 49442, 10, -4 },
              { 23181, 10, -4 },
              { 40501, 10, -4 },
              { 56873, 10, -4 },
              { 51521, 10, -4 },
              { 23181, 10, -4 },
              { 40501, 10, -4 },
              { 66384, 10, -4 },
              { 61031, 10, -4 },
              { 31841, 10, -4 },
              { 68463, 10, -4 },
              { 3017, 10, -3 },
              { 29337, 10, -4 },
              { 5445, 10, -4 },
              { 12727, 10, -4 },
              { 24725, 10, -4 },
              { 17444, 10, -4 },
              { 0, 10, 0 },
              { 833, 10, -4 },
              { 17811, 10, -4 },
              { 45871, 10, -4 },
              { 55584, 10, -4 },
              { 46913, 10, -4 },
              { 17811, 10, -4 },
              { 45871, 10, -4 },
              { 70991, 10, -4 },
              { 6232, 10, -3 },
              { 31841, 10, -4 },
              { 74359, 10, -4 }
            },
            y {
              { 41432, 10, -4 },
              { 42078, 10, -4 },
              { 75859, 10, -4 },
              { 36432, 10, -4 },
              { 46432, 10, -4 },
              { 50092, 10, -4 },
              { 32772, 10, -4 },
              { 59679, 10, -4 },
              { 362, 10, -2 },
              { 51588, 10, -4 },
              { 68814, 10, -4 },
              { 58633, 10, -4 },
              { 76904, 10, -4 },
              { 66724, 10, -4 },
              { 51588, 10, -4 },
              { 42078, 10, -4 },
              { 262, 10, -2 },
              { 38988, 10, -4 },
              { 212, 10, -2 },
              { 212, 10, -2 },
              { 45679, 10, -4 },
              { 29206, 10, -4 },
              { 112, 10, -2 },
              { 112, 10, -2 },
              { 42589, 10, -4 },
              { 26116, 10, -4 },
              { 62, 10, -2 },
              { 32807, 10, -4 },
              { 65347, 10, -4 },
              { 73274, 10, -4 },
              { 55915, 10, -4 },
              { 52674, 10, -4 },
              { 79622, 10, -4 },
              { 82864, 10, -4 },
              { 7019, 10, -3 },
              { 62264, 10, -4 },
              { 243, 10, -2 },
              { 243, 10, -2 },
              { 51743, 10, -4 },
              { 25058, 10, -4 },
              { 81, 10, -2 },
              { 81, 10, -2 },
              { 46737, 10, -4 },
              { 20052, 10, -4 },
              { 0, 10, 0 },
              { 30891, 10, -4 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                2,
                2,
                9,
                10,
                10,
                17,
                17,
                18,
                18,
                19,
                20,
                21,
                22,
                23,
                24,
                25,
                26
              },
              aid2 {
                9,
                15,
                16,
                15,
                16,
                19,
                20,
                21,
                22,
                23,
                24,
                25,
                26,
                27,
                27,
                28,
                28
              }
            }
          }
        }
      }
    },
    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 { 461, 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 8
      },
      {
        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 '00000371E07B38004400000000000000000000000001600000003C60
8000000000000001D000001E04004000000C08E19B0631D087081400A4022662640082D0292102
A80988202864988A28A2C09991872008688002D8C8271080000E00000000000000000000000000
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 "4-(2,3-diphenyl-1,2,4-thiadiazol-2-ium-5-yl)morpholine;per
chlorate"
      },
      {
        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-(2,3-diphenyl-1,2,4-thiadiazol-2-ium-5-yl)morpholine;per
chlorate"
      },
      {
        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-(2,3-diphenyl-1,2,4-thiadiazol-2-ium-5-yl)morpholine;per
chlorate"
      },
      {
        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-(2,3-diphenyl-1,2,4-thiadiazol-2-ium-5-yl)morpholine;per
chlorate"
      },
      {
        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-(2,3-diphenyl-1,2,4-thiadiazol-2-ium-5-yl)morpholine;per
chlorate"
      },
      {
        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-(2,3-diphenyl-1,2,4-thiadiazol-2-ium-5-yl)morpholine;per
chlorate"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "InChI=1S/C18H18N3OS.ClHO4/c1-3-7-15(8-4-1)17-19-18(20-11-1
3-22-14-12-20)23-21(17)16-9-5-2-6-10-16;2-1(3,4)5/h1-10H,11-14H2;(H,2,3,4,5)/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 "VFNINUYXEVKMLY-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 "423.0655696"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "C18H18ClN3O5S"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "423.9"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "C1COCCN1C2=NC(=[N+](S2)C3=CC=CC=C3)C4=CC=CC=C4.[O-]Cl(=O)(
=O)=O"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "C1COCCN1C2=NC(=[N+](S2)C3=CC=CC=C3)C4=CC=CC=C4.[O-]Cl(=O)(
=O)=O"
      },
      {
        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 { 132, 10, 0 }
      },
      {
        urn {
          label "Weight",
          name "MonoIsotopic",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "423.0655696"
      }
    },
    count {
      heavy-atom 28,
      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
    }
  }
}