PC-Compounds ::= {
  {
    id {
      id cid 25146
    },
    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
      },
      element {
        cl,
        s,
        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,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        2,
        2,
        3,
        4,
        4,
        5,
        6,
        7,
        8,
        9,
        9,
        9,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        15,
        15,
        16,
        16,
        17,
        17,
        18,
        18,
        19,
        20,
        20,
        20,
        21,
        21,
        21,
        22,
        22,
        22,
        23,
        23,
        23
      },
      aid2 {
        15,
        4,
        10,
        4,
        5,
        6,
        20,
        21,
        13,
        14,
        10,
        13,
        14,
        15,
        24,
        12,
        13,
        16,
        14,
        17,
        25,
        26,
        18,
        27,
        19,
        28,
        19,
        29,
        30,
        22,
        31,
        32,
        23,
        33,
        34,
        35,
        36,
        37,
        38,
        39,
        40
      },
      order {
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 10,
        above 2,
        top 9,
        bottom 15,
        below 24,
        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,
          36,
          37,
          38,
          39,
          40
        },
        conformers {
          {
            x {
              { 77619, 10, -4 },
              { 67619, 10, -4 },
              { 77619, 10, -4 },
              { 77619, 10, -4 },
              { 87619, 10, -4 },
              { 77619, 10, -4 },
              { 49889, 10, -4 },
              { 49889, 10, -4 },
              { 52619, 10, -4 },
              { 62619, 10, -4 },
              { 3732, 10, -3 },
              { 3732, 10, -3 },
              { 46783, 10, -4 },
              { 46783, 10, -4 },
              { 67619, 10, -4 },
              { 2866, 10, -3 },
              { 2866, 10, -3 },
              { 2, 10, 0 },
              { 2, 10, 0 },
              { 92619, 10, -4 },
              { 68958, 10, -4 },
              { 102619, 10, -4 },
              { 68958, 10, -4 },
              { 59519, 10, -4 },
              { 68695, 10, -4 },
              { 61793, 10, -4 },
              { 2866, 10, -3 },
              { 2866, 10, -3 },
              { 14631, 10, -4 },
              { 14631, 10, -4 },
              { 86793, 10, -4 },
              { 93695, 10, -4 },
              { 66838, 10, -4 },
              { 62853, 10, -4 },
              { 102619, 10, -4 },
              { 108819, 10, -4 },
              { 102619, 10, -4 },
              { 62758, 10, -4 },
              { 68958, 10, -4 },
              { 75158, 10, -4 }
            },
            y {
              { 16714, 10, -4 },
              { -606, 10, -4 },
              { 9394, 10, -4 },
              { -606, 10, -4 },
              { -606, 10, -4 },
              { -10606, 10, -4 },
              { -9499, 10, -4 },
              { 25606, 10, -4 },
              { 8054, 10, -4 },
              { 8054, 10, -4 },
              { 3054, 10, -4 },
              { 13054, 10, -4 },
              { 7, 10, -4 },
              { 16101, 10, -4 },
              { 16714, 10, -4 },
              { -1946, 10, -4 },
              { 18054, 10, -4 },
              { 3054, 10, -4 },
              { 13054, 10, -4 },
              { -9267, 10, -4 },
              { -15606, 10, -4 },
              { -9267, 10, -4 },
              { -25606, 10, -4 },
              { 13423, 10, -4 },
              { 2282, 10, -3 },
              { 18835, 10, -4 },
              { -8146, 10, -4 },
              { 24254, 10, -4 },
              { -46, 10, -4 },
              { 16154, 10, -4 },
              { -11387, 10, -4 },
              { -15372, 10, -4 },
              { -978, 10, -3 },
              { -16683, 10, -4 },
              { -15467, 10, -4 },
              { -9267, 10, -4 },
              { -3067, 10, -4 },
              { -25606, 10, -4 },
              { -31806, 10, -4 },
              { -25606, 10, -4 }
            },
            style {
              annotation {
                wavy,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                10,
                11,
                11,
                12,
                16,
                17,
                18
              },
              aid2 {
                15,
                12,
                16,
                17,
                18,
                19,
                19
              }
            }
          }
        }
      }
    },
    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 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 8
      },
      {
        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 '00000371E07238026400000000000000000000000001600000003000
00000000000058010000001E06000020000C03E5D846B200830001108802215210008200002400
000888010804C8082032809511C421086086208889871D88808E80000000001000000000000000
200000000000000000'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 "2-(2-chloro-1-diethoxyphosphinothioylsulfanyl-ethyl)isoind
oline-1,3-dione"
      },
      {
        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-[2-chloro-1-(diethoxyphosphinothioylthio)ethyl]isoindole
-1,3-dione"
      },
      {
        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 "2-(2-chloro-1-diethoxyphosphinothioylsulfanylethyl)isoindo
le-1,3-dione"
      },
      {
        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 "2-(2-chloro-1-diethoxyphosphinothioylsulfanylethyl)isoindo
le-1,3-dione"
      },
      {
        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 "2-(2-chloranyl-1-diethoxyphosphinothioylsulfanyl-ethyl)iso
indole-1,3-dione"
      },
      {
        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-[2-chloro-1-(diethoxythiophosphorylthio)ethyl]isoindolin
e-1,3-quinone"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "InChI=1S/C14H17ClNO4PS2/c1-3-19-21(22,20-4-2)23-12(9-15)16
-13(17)10-7-5-6-8-11(10)14(16)18/h5-8,12H,3-4,9H2,1-2H3"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "MUMQYXACQUZOFP-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 { 38, 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 "393.0025151"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "C14H17ClNO4PS2"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "393.8"
      },
      {
        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)SC(CCl)N1C(=O)C2=CC=CC=C2C1=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)(OCC)SC(CCl)N1C(=O)C2=CC=CC=C2C1=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 { 113, 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 "393.0025151"
      }
    },
    count {
      heavy-atom 23,
      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
    }
  }
}