PC-Compounds ::= {
  {
    id {
      id cid 16421
    },
    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
      },
      element {
        s,
        p,
        o,
        o,
        o,
        o,
        n,
        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
      },
      charge {
        {
          aid 5,
          value -1
        },
        {
          aid 7,
          value 1
        }
      }
    },
    bonds {
      aid1 {
        1,
        2,
        2,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        8,
        9,
        9,
        10,
        10,
        11,
        11,
        12,
        12,
        12,
        13,
        13,
        14,
        14,
        15,
        15,
        16,
        16,
        17,
        18,
        18,
        19,
        20,
        21,
        21,
        21
      },
      aid2 {
        2,
        3,
        4,
        8,
        9,
        12,
        7,
        7,
        18,
        10,
        11,
        15,
        16,
        13,
        22,
        14,
        23,
        21,
        24,
        25,
        17,
        26,
        17,
        27,
        19,
        28,
        20,
        29,
        30,
        19,
        20,
        31,
        32,
        33,
        34,
        35
      },
      order {
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 2,
        above 1,
        top 3,
        bottom 4,
        below 8,
        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
        },
        conformers {
          {
            x {
              { 45, 10, -1 },
              { 4, 10, 0 },
              { 3134, 10, -3 },
              { 35, 10, -1 },
              { 2268, 10, -3 },
              { 4, 10, 0 },
              { 3134, 10, -3 },
              { 4866, 10, -3 },
              { 3134, 10, -3 },
              { 4866, 10, -3 },
              { 5732, 10, -3 },
              { 25, 10, -1 },
              { 5732, 10, -3 },
              { 65981, 10, -4 },
              { 4, 10, 0 },
              { 2268, 10, -3 },
              { 65981, 10, -4 },
              { 3134, 10, -3 },
              { 4, 10, 0 },
              { 2268, 10, -3 },
              { 2, 10, 0 },
              { 43291, 10, -4 },
              { 5732, 10, -3 },
              { 19174, 10, -4 },
              { 26077, 10, -4 },
              { 5732, 10, -3 },
              { 7135, 10, -3 },
              { 45369, 10, -4 },
              { 1731, 10, -3 },
              { 7135, 10, -3 },
              { 45369, 10, -4 },
              { 1731, 10, -3 },
              { 25369, 10, -4 },
              { 169, 10, -2 },
              { 14631, 10, -4 }
            },
            y {
              { 634, 10, -3 },
              { 15, 10, -1 },
              { 1, 10, 0 },
              { 2366, 10, -3 },
              { -35, 10, -1 },
              { -35, 10, -1 },
              { -3, 10, 0 },
              { 2, 10, 0 },
              { 0, 10, 0 },
              { 3, 10, 0 },
              { 15, 10, -1 },
              { 2366, 10, -3 },
              { 35, 10, -1 },
              { 2, 10, 0 },
              { -5, 10, -1 },
              { -5, 10, -1 },
              { 3, 10, 0 },
              { -2, 10, 0 },
              { -15, 10, -1 },
              { -15, 10, -1 },
              { 3232, 10, -3 },
              { 331, 10, -2 },
              { 88, 10, -2 },
              { 2154, 10, -3 },
              { 17554, 10, -4 },
              { 412, 10, -2 },
              { 169, 10, -2 },
              { -19, 10, -2 },
              { -19, 10, -2 },
              { 331, 10, -2 },
              { -181, 10, -2 },
              { -181, 10, -2 },
              { 3542, 10, -3 },
              { 3769, 10, -3 },
              { 2922, 10, -3 }
            },
            style {
              annotation {
                wavy,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                2,
                8,
                8,
                9,
                9,
                10,
                11,
                13,
                14,
                15,
                16,
                18,
                18
              },
              aid2 {
                4,
                10,
                11,
                15,
                16,
                13,
                14,
                17,
                17,
                19,
                20,
                19,
                20
              }
            }
          }
        }
      }
    },
    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 { 387, 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 5
      },
      {
        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 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 "2021.10.14"
        },
        value binary '00000371C07238024000000000000000000000000000000000003060
00000000000000014000001E0804002000080CA1900232C6801041108100244243008200002022
00288800066C8A08262280919380300064C01108C807B040000000400000000000000080000000
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 "ethoxy-(4-nitrophenoxy)-phenyl-thioxo-lambda5-phosphane"
      },
      {
        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 "ethoxy-(4-nitrophenoxy)-phenyl-sulfanylidenephosphorane"
      },
      {
        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 "ethoxy-(4-nitrophenoxy)-phenyl-sulfanylidene-&lambda;<SUP>
5</SUP>-phosphane"
      },
      {
        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 "ethoxy-(4-nitrophenoxy)-phenyl-sulfanylidene-lambda5-phosp
hane"
      },
      {
        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 "ethoxy-(4-nitrophenoxy)-phenyl-sulfanylidene-lambda5-phosp
hane"
      },
      {
        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 "ethoxy-(4-nitrophenoxy)-phenyl-thioxo-phosphorane"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "InChI=1S/C14H14NO4PS/c1-2-18-20(21,14-6-4-3-5-7-14)19-13-1
0-8-12(9-11-13)15(16)17/h3-11H,2H2,1H3"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "AIGRXSNSLVJMEA-UHFFFAOYSA-N"
      },
      {
        urn {
          label "Log P",
          name "XLogP3",
          datatype double,
          version "3.0",
          source "sioc-ccbg.ac.cn",
          release "2021.10.14"
        },
        value fval { 44, 10, -1 }
      },
      {
        urn {
          label "Mass",
          name "Exact",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "323.03811610"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "C14H14NO4PS"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "323.31"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "CCOP(=S)(C1=CC=CC=C1)OC2=CC=C(C=C2)[N+](=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 "CCOP(=S)(C1=CC=CC=C1)OC2=CC=C(C=C2)[N+](=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 { 964, 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 "323.03811610"
      }
    },
    count {
      heavy-atom 21,
      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
    }
  }
}