PC-Compounds ::= {
  {
    id {
      id cid 15945005
    },
    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 {
        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,
        c,
        h,
        h,
        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,
        23,
        24,
        25,
        26,
        26,
        27,
        27,
        28,
        28,
        28,
        29
      },
      aid2 {
        4,
        5,
        6,
        7,
        9,
        15,
        13,
        14,
        11,
        12,
        15,
        16,
        18,
        15,
        16,
        13,
        30,
        31,
        14,
        32,
        33,
        34,
        35,
        36,
        37,
        17,
        19,
        20,
        21,
        22,
        24,
        38,
        25,
        39,
        26,
        40,
        27,
        41,
        24,
        25,
        28,
        42,
        43,
        29,
        44,
        29,
        45,
        46,
        47,
        48,
        49
      },
      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,
        single,
        double,
        single,
        single,
        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,
          47,
          48,
          49
        },
        conformers {
          {
            x {
              { 10302, 10, -3 },
              { 37518, 10, -4 },
              { 65152, 10, -4 },
              { 94359, 10, -4 },
              { 11168, 10, -3 },
              { 9802, 10, -3 },
              { 10802, 10, -3 },
              { 53396, 10, -4 },
              { 34428, 10, -4 },
              { 50609, 10, -4 },
              { 63342, 10, -4 },
              { 49329, 10, -4 },
              { 69219, 10, -4 },
              { 55207, 10, -4 },
              { 47518, 10, -4 },
              { 42518, 10, -4 },
              { 42518, 10, -4 },
              { 24918, 10, -4 },
              { 51179, 10, -4 },
              { 33858, 10, -4 },
              { 17486, 10, -4 },
              { 22839, 10, -4 },
              { 42518, 10, -4 },
              { 51179, 10, -4 },
              { 33858, 10, -4 },
              { 7976, 10, -4 },
              { 13328, 10, -4 },
              { 42518, 10, -4 },
              { 5897, 10, -4 },
              { 61632, 10, -4 },
              { 68914, 10, -4 },
              { 45022, 10, -4 },
              { 44189, 10, -4 },
              { 73526, 10, -4 },
              { 74359, 10, -4 },
              { 56916, 10, -4 },
              { 49634, 10, -4 },
              { 56548, 10, -4 },
              { 28489, 10, -4 },
              { 18775, 10, -4 },
              { 27446, 10, -4 },
              { 56548, 10, -4 },
              { 28489, 10, -4 },
              { 3368, 10, -4 },
              { 12039, 10, -4 },
              { 36318, 10, -4 },
              { 42518, 10, -4 },
              { 48718, 10, -4 },
              { 0, 10, 0 }
            },
            y {
              { 46432, 10, -4 },
              { 61588, 10, -4 },
              { 85859, 10, -4 },
              { 41432, 10, -4 },
              { 51432, 10, -4 },
              { 55092, 10, -4 },
              { 37772, 10, -4 },
              { 69679, 10, -4 },
              { 52078, 10, -4 },
              { 52078, 10, -4 },
              { 68633, 10, -4 },
              { 78814, 10, -4 },
              { 76724, 10, -4 },
              { 86904, 10, -4 },
              { 61588, 10, -4 },
              { 462, 10, -2 },
              { 362, 10, -2 },
              { 48988, 10, -4 },
              { 312, 10, -2 },
              { 312, 10, -2 },
              { 55679, 10, -4 },
              { 39206, 10, -4 },
              { 162, 10, -2 },
              { 212, 10, -2 },
              { 212, 10, -2 },
              { 52589, 10, -4 },
              { 36116, 10, -4 },
              { 62, 10, -2 },
              { 42807, 10, -4 },
              { 62674, 10, -4 },
              { 65915, 10, -4 },
              { 83274, 10, -4 },
              { 75347, 10, -4 },
              { 72264, 10, -4 },
              { 8019, 10, -3 },
              { 92864, 10, -4 },
              { 89622, 10, -4 },
              { 343, 10, -2 },
              { 343, 10, -2 },
              { 61743, 10, -4 },
              { 35058, 10, -4 },
              { 181, 10, -2 },
              { 181, 10, -2 },
              { 56737, 10, -4 },
              { 30052, 10, -4 },
              { 62, 10, -2 },
              { 0, 10, 0 },
              { 62, 10, -2 },
              { 40891, 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,
                23,
                26,
                27
              },
              aid2 {
                9,
                15,
                16,
                15,
                16,
                19,
                20,
                21,
                22,
                24,
                25,
                26,
                27,
                24,
                25,
                29,
                29
              }
            }
          }
        }
      }
    },
    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 { 486, 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
8000000000000001D000001E04004000000C08E19B0633D087081400A4022662640082D0292102
A80988202864988A28A2C09991872008688002D8C8271080000E40000000000000008000000000
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-phenyl-3-(p-tolyl)-1,2,4-thiadiazol-2-ium-5-yl]morpho
line;perchlorate"
      },
      {
        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-[3-(4-methylphenyl)-2-phenyl-1,2,4-thiadiazol-2-ium-5-yl
]morpholine;perchlorate"
      },
      {
        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-[3-(4-methylphenyl)-2-phenyl-1,2,4-thiadiazol-2-ium-5-yl
]morpholine;perchlorate"
      },
      {
        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-[3-(4-methylphenyl)-2-phenyl-1,2,4-thiadiazol-2-ium-5-yl
]morpholine;perchlorate"
      },
      {
        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-[3-(4-methylphenyl)-2-phenyl-1,2,4-thiadiazol-2-ium-5-yl
]morpholine;perchlorate"
      },
      {
        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-phenyl-3-(p-tolyl)-1,2,4-thiadiazol-2-ium-5-yl]morpho
line;perchlorate"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "InChI=1S/C19H20N3OS.ClHO4/c1-15-7-9-16(10-8-15)18-20-19(21
-11-13-23-14-12-21)24-22(18)17-5-3-2-4-6-17;2-1(3,4)5/h2-10H,11-14H2,1H3;(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 "CTSJBTMUPNNKAO-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 "437.0812196"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "C19H20ClN3O5S"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "437.9"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "CC1=CC=C(C=C1)C2=[N+](SC(=N2)N3CCOCC3)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 "CC1=CC=C(C=C1)C2=[N+](SC(=N2)N3CCOCC3)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 "437.0812196"
      }
    },
    count {
      heavy-atom 29,
      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
    }
  }
}