PC-Compounds ::= {
  {
    id {
      id cid 10643059
    },
    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
      },
      element {
        cl,
        s,
        p,
        o,
        o,
        o,
        o,
        o,
        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
      },
      isotope {
        {
          aid 29,
          value 2
        },
        {
          aid 30,
          value 2
        },
        {
          aid 31,
          value 2
        },
        {
          aid 32,
          value 2
        },
        {
          aid 33,
          value 2
        },
        {
          aid 34,
          value 2
        },
        {
          aid 35,
          value 2
        },
        {
          aid 36,
          value 2
        },
        {
          aid 37,
          value 2
        },
        {
          aid 38,
          value 2
        }
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        3,
        3,
        4,
        5,
        5,
        6,
        7,
        8,
        9,
        9,
        9,
        10,
        11,
        11,
        12,
        12,
        13,
        14,
        14,
        15,
        16,
        17,
        17,
        17,
        19,
        19,
        19,
        20,
        20,
        20,
        21,
        21,
        21,
        22,
        22,
        22
      },
      aid2 {
        16,
        3,
        4,
        6,
        7,
        12,
        10,
        18,
        19,
        20,
        18,
        10,
        11,
        14,
        13,
        16,
        17,
        13,
        15,
        23,
        15,
        24,
        25,
        18,
        26,
        27,
        28,
        21,
        29,
        30,
        22,
        31,
        32,
        33,
        34,
        35,
        36,
        37,
        38
      },
      order {
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        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
        },
        conformers {
          {
            x {
              { 11262, 10, -3 },
              { 56285, 10, -4 },
              { 51319, 10, -4 },
              { 59998, 10, -4 },
              { 95299, 10, -4 },
              { 42639, 10, -4 },
              { 46352, 10, -4 },
              { 11262, 10, -3 },
              { 86639, 10, -4 },
              { 86639, 10, -4 },
              { 95299, 10, -4 },
              { 68639, 10, -4 },
              { 777, 10, -2 },
              { 777, 10, -2 },
              { 68639, 10, -4 },
              { 10396, 10, -3 },
              { 95299, 10, -4 },
              { 10396, 10, -3 },
              { 33998, 10, -4 },
              { 51385, 10, -4 },
              { 25357, 10, -4 },
              { 56419, 10, -4 },
              { 77771, 10, -4 },
              { 77771, 10, -4 },
              { 63282, 10, -4 },
              { 101499, 10, -4 },
              { 95299, 10, -4 },
              { 89099, 10, -4 },
              { 30878, 10, -4 },
              { 37119, 10, -4 },
              { 46028, 10, -4 },
              { 56743, 10, -4 },
              { 2, 10, 0 },
              { 22237, 10, -4 },
              { 28478, 10, -4 },
              { 59539, 10, -4 },
              { 51061, 10, -4 },
              { 61776, 10, -4 }
            },
            y {
              { 18297, 10, -4 },
              { 11701, 10, -4 },
              { 3022, 10, -4 },
              { -1945, 10, -4 },
              { -1703, 10, -4 },
              { 7988, 10, -4 },
              { -5658, 10, -4 },
              { -1703, 10, -4 },
              { 13297, 10, -4 },
              { 3297, 10, -4 },
              { 18297, 10, -4 },
              { 3089, 10, -4 },
              { -205, 10, -3 },
              { 18643, 10, -4 },
              { 13505, 10, -4 },
              { 13297, 10, -4 },
              { 28297, 10, -4 },
              { 3297, 10, -4 },
              { 2955, 10, -4 },
              { -14298, 10, -4 },
              { -2078, 10, -4 },
              { -22939, 10, -4 },
              { -8249, 10, -4 },
              { 24843, 10, -4 },
              { 16626, 10, -4 },
              { 28297, 10, -4 },
              { 34497, 10, -4 },
              { 28297, 10, -4 },
              { 8312, 10, -4 },
              { -2402, 10, -4 },
              { -17419, 10, -4 },
              { -11178, 10, -4 },
              { -5199, 10, -4 },
              { 3279, 10, -4 },
              { -7436, 10, -4 },
              { -28297, 10, -4 },
              { -2606, 10, -3 },
              { -19819, 10, -4 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                5,
                5,
                9,
                9,
                9,
                10,
                11,
                12,
                12,
                14,
                16
              },
              aid2 {
                10,
                18,
                10,
                11,
                14,
                13,
                16,
                13,
                15,
                15,
                18
              }
            }
          }
        }
      }
    },
    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 { 5, 10, 2 }
      },
      {
        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 6
      },
      {
        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 6
      },
      {
        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 '00000371E07038024400000000000000000000000000000000003040
00000000000000810000001A02000020000C06A09802320E80000510880220D208000208002020
000888000609C84C272284311A823A20A5C01508A90780E0AC0E20000008000800004000001000
100000000000000000'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 "7-[bis(1,1,2,2,2-pentadeuterioethoxy)phosphinothioyloxy]-3
-chloro-4-methyl-chromen-2-one"
      },
      {
        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 "7-[bis(1,1,2,2,2-pentadeuterioethoxy)phosphinothioyloxy]-3
-chloro-4-methyl-1-benzopyran-2-one"
      },
      {
        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 "7-[bis(1,1,2,2,2-pentadeuterioethoxy)phosphinothioyloxy]-3
-chloro-4-methylchromen-2-one"
      },
      {
        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 "7-[bis(1,1,2,2,2-pentadeuterioethoxy)phosphinothioyloxy]-3
-chloro-4-methylchromen-2-one"
      },
      {
        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 "7-[bis(1,1,2,2,2-pentadeuterioethoxy)phosphinothioyloxy]-3
-chloranyl-4-methyl-chromen-2-one"
      },
      {
        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 "7-[bis(1,1,2,2,2-pentadeuterioethoxy)thiophosphoryloxy]-3-
chloro-4-methyl-coumarin"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "InChI=1S/C14H16ClO5PS/c1-4-17-21(22,18-5-2)20-10-6-7-11-9(
3)13(15)14(16)19-12(11)8-10/h6-8H,4-5H2,1-3H3/i1D3,2D3,4D2,5D2"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "BXNANOICGRISHX-IZUSZFKNSA-N"
      },
      {
        urn {
          label "Log P",
          name "XLogP3-AA",
          datatype double,
          version "3.0",
          source "sioc-ccbg.ac.cn",
          release "2021.10.14"
        },
        value fval { 45, 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 "372.0772269"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "C14H16ClO5PS"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "372.8"
      },
      {
        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)(OCC)OC1=CC2=C(C=C1)C(=C(C(=O)O2)Cl)C"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "[2H]C([2H])([2H])C([2H])([2H])OP(=S)(OC1=CC2=C(C=C1)C(=C(C
(=O)O2)Cl)C)OC([2H])([2H])C([2H])([2H])[2H]"
      },
      {
        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 { 861, 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 "372.0772269"
      }
    },
    count {
      heavy-atom 22,
      atom-chiral 0,
      atom-chiral-def 0,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 10,
      covalent-unit 1,
      tautomers 1
    }
  }
}