PC-Compounds ::= {
  {
    id {
      id cid 16682079
    },
    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
      },
      element {
        cl,
        s,
        p,
        o,
        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
      }
    },
    bonds {
      aid1 {
        1,
        2,
        2,
        3,
        3,
        3,
        3,
        5,
        5,
        5,
        6,
        6,
        7,
        7,
        8,
        8,
        9,
        9,
        10,
        10,
        11,
        11,
        12,
        12,
        13,
        13,
        14,
        14,
        15,
        15,
        16,
        16,
        17,
        17,
        18,
        19
      },
      aid2 {
        36,
        9,
        20,
        4,
        7,
        8,
        9,
        20,
        33,
        34,
        20,
        35,
        10,
        12,
        11,
        13,
        21,
        22,
        14,
        23,
        15,
        24,
        16,
        25,
        17,
        26,
        18,
        27,
        19,
        28,
        18,
        29,
        19,
        30,
        31,
        32
      },
      order {
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        double,
        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
        },
        conformers {
          {
            x {
              { 7023, 10, -3 },
              { 2903, 10, -3 },
              { 1403, 10, -3 },
              { 403, 10, -3 },
              { 4403, 10, -3 },
              { 4403, 10, -3 },
              { 1403, 10, -3 },
              { 1403, 10, -3 },
              { 2403, 10, -3 },
              { 2269, 10, -3 },
              { 5369, 10, -4 },
              { 5369, 10, -4 },
              { 2269, 10, -3 },
              { 2269, 10, -3 },
              { 5369, 10, -4 },
              { 5369, 10, -4 },
              { 2269, 10, -3 },
              { 1403, 10, -3 },
              { 1403, 10, -3 },
              { 3903, 10, -3 },
              { 29856, 10, -4 },
              { 22953, 10, -4 },
              { 28059, 10, -4 },
              { 0, 10, 0 },
              { 0, 10, 0 },
              { 28059, 10, -4 },
              { 28059, 10, -4 },
              { 0, 10, 0 },
              { 0, 10, 0 },
              { 28059, 10, -4 },
              { 1403, 10, -3 },
              { 1403, 10, -3 },
              { 5023, 10, -3 },
              { 4093, 10, -3 },
              { 5023, 10, -3 },
              { 8023, 10, -3 }
            },
            y {
              { 337, 10, -2 },
              { 2754, 10, -3 },
              { 362, 10, -2 },
              { 362, 10, -2 },
              { 1888, 10, -3 },
              { 362, 10, -2 },
              { 262, 10, -2 },
              { 462, 10, -2 },
              { 362, 10, -2 },
              { 212, 10, -2 },
              { 512, 10, -2 },
              { 212, 10, -2 },
              { 512, 10, -2 },
              { 112, 10, -2 },
              { 612, 10, -2 },
              { 112, 10, -2 },
              { 612, 10, -2 },
              { 62, 10, -2 },
              { 662, 10, -2 },
              { 2754, 10, -3 },
              { 3832, 10, -3 },
              { 42306, 10, -4 },
              { 243, 10, -2 },
              { 481, 10, -2 },
              { 243, 10, -2 },
              { 481, 10, -2 },
              { 81, 10, -2 },
              { 643, 10, -2 },
              { 81, 10, -2 },
              { 643, 10, -2 },
              { 0, 10, 0 },
              { 724, 10, -2 },
              { 1888, 10, -3 },
              { 1351, 10, -3 },
              { 362, 10, -2 },
              { 337, 10, -2 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                7,
                7,
                8,
                8,
                10,
                11,
                12,
                13,
                14,
                15,
                16,
                17
              },
              aid2 {
                10,
                12,
                11,
                13,
                14,
                15,
                16,
                17,
                18,
                19,
                18,
                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 { 327, 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 3
      },
      {
        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 3
      },
      {
        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 '00000371E07320024400000000000000000000000000000000003060
00000000000000014000001C0C100020000800801000B10080400028A04020422000020200E000
000888000000880820228011108020002080000888070000000000000000000000000000000000
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 "2-(diphenylphosphorylmethyl)isothiourea;hydrochloride"
      },
      {
        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 "carbamimidothioic acid diphenylphosphorylmethyl
 ester;hydrochloride"
      },
      {
        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 "diphenylphosphorylmethyl carbamimidothioate;hydrochloride"
      },
      {
        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 "diphenylphosphorylmethyl carbamimidothioate;hydrochloride"
      },
      {
        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 "diphenylphosphorylmethyl carbamimidothioate;hydrochloride"
      },
      {
        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-(diphenylphosphorylmethyl)isothiourea;hydrochloride"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "InChI=1S/C14H15N2OPS.ClH/c15-14(16)19-11-18(17,12-7-3-1-4-
8-12)13-9-5-2-6-10-13;/h1-10H,11H2,(H3,15,16);1H"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "BTRNDXBAUDLQKH-UHFFFAOYSA-N"
      },
      {
        urn {
          label "Mass",
          name "Exact",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "326.0409490"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "C14H16ClN2OPS"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "326.8"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "C1=CC=C(C=C1)P(=O)(CSC(=N)N)C2=CC=CC=C2.Cl"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "C1=CC=C(C=C1)P(=O)(CSC(=N)N)C2=CC=CC=C2.Cl"
      },
      {
        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 { 922, 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 "326.0409490"
      }
    },
    count {
      heavy-atom 20,
      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
    }
  }
}