PC-Compounds ::= {
  {
    id {
      id cid 26033
    },
    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
      },
      element {
        s,
        p,
        o,
        o,
        o,
        o,
        o,
        n,
        n,
        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,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        2,
        2,
        2,
        3,
        4,
        5,
        6,
        6,
        7,
        8,
        8,
        8,
        9,
        9,
        10,
        11,
        12,
        12,
        12,
        13,
        14,
        15,
        16,
        17,
        17,
        17,
        19,
        19,
        19,
        20,
        20,
        20,
        21,
        21,
        21,
        22,
        22,
        22,
        23,
        23,
        23,
        24,
        24,
        24
      },
      aid2 {
        2,
        3,
        4,
        5,
        15,
        19,
        20,
        18,
        21,
        18,
        10,
        11,
        13,
        11,
        14,
        15,
        16,
        13,
        14,
        18,
        25,
        17,
        16,
        26,
        27,
        28,
        29,
        22,
        30,
        31,
        23,
        32,
        33,
        24,
        34,
        35,
        36,
        37,
        38,
        39,
        40,
        41,
        42,
        43,
        44
      },
      order {
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        double,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        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,
          39,
          40,
          41,
          42,
          43,
          44
        },
        conformers {
          {
            x {
              { 76279, 10, -4 },
              { 84939, 10, -4 },
              { 79939, 10, -4 },
              { 89939, 10, -4 },
              { 936, 10, -2 },
              { 2866, 10, -3 },
              { 2, 10, 0 },
              { 54641, 10, -4 },
              { 45981, 10, -4 },
              { 64103, 10, -4 },
              { 54641, 10, -4 },
              { 3732, 10, -3 },
              { 45981, 10, -4 },
              { 3732, 10, -3 },
              { 69939, 10, -4 },
              { 64103, 10, -4 },
              { 2866, 10, -3 },
              { 2866, 10, -3 },
              { 99939, 10, -4 },
              { 936, 10, -2 },
              { 2, 10, 0 },
              { 104939, 10, -4 },
              { 10226, 10, -3 },
              { 2, 10, 0 },
              { 45981, 10, -4 },
              { 66029, 10, -4 },
              { 3176, 10, -3 },
              { 23291, 10, -4 },
              { 2556, 10, -3 },
              { 98863, 10, -4 },
              { 105765, 10, -4 },
              { 87494, 10, -4 },
              { 91479, 10, -4 },
              { 1788, 10, -3 },
              { 13894, 10, -4 },
              { 110309, 10, -4 },
              { 108039, 10, -4 },
              { 9957, 10, -3 },
              { 9916, 10, -3 },
              { 107629, 10, -4 },
              { 10536, 10, -3 },
              { 138, 10, -2 },
              { 2, 10, 0 },
              { 262, 10, -2 }
            },
            y {
              { 1817, 10, -3 },
              { 1317, 10, -3 },
              { 451, 10, -3 },
              { 2183, 10, -3 },
              { 817, 10, -3 },
              { -1549, 10, -3 },
              { -49, 10, -3 },
              { -49, 10, -3 },
              { 1451, 10, -3 },
              { -3538, 10, -4 },
              { 951, 10, -3 },
              { -49, 10, -3 },
              { -549, 10, -3 },
              { 951, 10, -3 },
              { 451, 10, -3 },
              { 12557, 10, -4 },
              { 1451, 10, -3 },
              { -549, 10, -3 },
              { 2183, 10, -3 },
              { -183, 10, -3 },
              { -2049, 10, -3 },
              { 3049, 10, -3 },
              { -683, 10, -3 },
              { -3049, 10, -3 },
              { -1169, 10, -3 },
              { 1845, 10, -3 },
              { 19879, 10, -4 },
              { 1761, 10, -3 },
              { 914, 10, -3 },
              { 15724, 10, -4 },
              { 1971, 10, -3 },
              { -754, 10, -4 },
              { -7656, 10, -4 },
              { -14664, 10, -4 },
              { -21567, 10, -4 },
              { 2739, 10, -3 },
              { 3586, 10, -3 },
              { 3359, 10, -3 },
              { -122, 10, -2 },
              { -993, 10, -3 },
              { -1461, 10, -4 },
              { -3049, 10, -3 },
              { -3669, 10, -3 },
              { -3049, 10, -3 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                8,
                8,
                8,
                9,
                9,
                10,
                11,
                12,
                12,
                15
              },
              aid2 {
                10,
                11,
                13,
                11,
                14,
                15,
                16,
                13,
                14,
                16
              }
            }
          }
        }
      }
    },
    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 { 473, 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 9
      },
      {
        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 '00000371E07338024000000000000000000000000001600000002C00
0000000000005801E000001E00080020000C08E19F063FBC9E081510AA0336F76C0090842B35A2
A01558213E6C58802ED840E8C80695884E080AC061E00000000800000000000000000000000000
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 "ethyl
 2-diethoxyphosphinothioyloxy-5-methyl-pyrazolo[1,5-a]pyrimidine-6-carboxylate"
      },
      {
        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-diethoxyphosphinothioyloxy-5-methyl-6-pyrazolo[1,5-a]pyr
imidinecarboxylic acid ethyl ester"
      },
      {
        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 "ethyl
 2-diethoxyphosphinothioyloxy-5-methylpyrazolo[1,5-a]pyrimidine-6-carboxylate"
      },
      {
        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 "ethyl
 2-diethoxyphosphinothioyloxy-5-methylpyrazolo[1,5-a]pyrimidine-6-carboxylate"
      },
      {
        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 "ethyl
 2-diethoxyphosphinothioyloxy-5-methyl-pyrazolo[1,5-a]pyrimidine-6-carboxylate"
      },
      {
        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-diethoxythiophosphoryloxy-5-methyl-pyrazolo[1,5-a]pyrimi
dine-6-carboxylic acid ethyl ester"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "InChI=1S/C14H20N3O5PS/c1-5-19-14(18)11-9-17-12(15-10(11)4)
8-13(16-17)22-23(24,20-6-2)21-7-3/h8-9H,5-7H2,1-4H3"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "JOOMJVFZQRQWKR-UHFFFAOYSA-N"
      },
      {
        urn {
          label "Log P",
          name "XLogP3-AA",
          datatype double,
          version "3.0",
          source "sioc-ccbg.ac.cn",
          release "2021.10.14"
        },
        value fval { 31, 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 "373.08612892"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "C14H20N3O5PS"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "373.37"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "CCOC(=O)C1=CN2C(=CC(=N2)OP(=S)(OCC)OCC)N=C1C"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "CCOC(=O)C1=CN2C(=CC(=N2)OP(=S)(OCC)OCC)N=C1C"
      },
      {
        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 { 116, 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 "373.08612892"
      }
    },
    count {
      heavy-atom 24,
      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 1,
      tautomers -1
    }
  }
}