PC-Compounds ::= {
  {
    id {
      id cid 1783
    },
    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,
        45,
        46,
        47,
        48,
        49
      },
      element {
        cl,
        cl,
        s,
        o,
        o,
        n,
        n,
        n,
        n,
        c,
        c,
        c,
        c,
        c,
        c,
        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,
        3,
        3,
        4,
        4,
        5,
        6,
        6,
        6,
        7,
        7,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        10,
        11,
        13,
        14,
        14,
        14,
        15,
        15,
        15,
        16,
        16,
        16,
        17,
        17,
        18,
        18,
        19,
        19,
        20,
        20,
        21,
        21,
        22,
        22,
        23,
        23,
        24,
        25,
        26,
        27,
        29
      },
      aid2 {
        26,
        27,
        12,
        19,
        17,
        28,
        28,
        12,
        13,
        14,
        11,
        13,
        24,
        25,
        28,
        48,
        49,
        11,
        15,
        16,
        30,
        12,
        17,
        18,
        31,
        32,
        33,
        34,
        35,
        36,
        37,
        38,
        39,
        40,
        20,
        21,
        22,
        23,
        24,
        41,
        25,
        42,
        27,
        43,
        26,
        44,
        45,
        46,
        29,
        29,
        47
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        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,
          45,
          46,
          47,
          48,
          49
        },
        conformers {
          {
            x {
              { 54641, 10, -4 },
              { 2, 10, 0 },
              { 3732, 10, -3 },
              { 77631, 10, -4 },
              { 91643, 10, -4 },
              { 55116, 10, -4 },
              { 56808, 10, -4 },
              { 85727, 10, -4 },
              { 93454, 10, -4 },
              { 39595, 10, -4 },
              { 47026, 10, -4 },
              { 45981, 10, -4 },
              { 61808, 10, -4 },
              { 57195, 10, -4 },
              { 41674, 10, -4 },
              { 30084, 10, -4 },
              { 71753, 10, -4 },
              { 66706, 10, -4 },
              { 3732, 10, -3 },
              { 74137, 10, -4 },
              { 68785, 10, -4 },
              { 2866, 10, -3 },
              { 45981, 10, -4 },
              { 83648, 10, -4 },
              { 78296, 10, -4 },
              { 45981, 10, -4 },
              { 2866, 10, -3 },
              { 87576, 10, -4 },
              { 3732, 10, -3 },
              { 34987, 10, -4 },
              { 50999, 10, -4 },
              { 56332, 10, -4 },
              { 47738, 10, -4 },
              { 42963, 10, -4 },
              { 35609, 10, -4 },
              { 28168, 10, -4 },
              { 24188, 10, -4 },
              { 32, 10, -1 },
              { 70044, 10, -4 },
              { 77325, 10, -4 },
              { 72848, 10, -4 },
              { 64178, 10, -4 },
              { 23291, 10, -4 },
              { 5135, 10, -3 },
              { 88255, 10, -4 },
              { 79585, 10, -4 },
              { 3732, 10, -3 },
              { 9962, 10, -3 },
              { 90932, 10, -4 }
            },
            y {
              { -30709, 10, -4 },
              { -30709, 10, -4 },
              { -709, 10, -4 },
              { 147, 10, -2 },
              { 4519, 10, -4 },
              { 224, 10, -4 },
              { 16315, 10, -4 },
              { -18828, 10, -4 },
              { 21745, 10, -4 },
              { 20928, 10, -4 },
              { 14236, 10, -4 },
              { 4291, 10, -4 },
              { 7655, 10, -4 },
              { -9558, 10, -4 },
              { 30709, 10, -4 },
              { 17837, 10, -4 },
              { 661, 10, -3 },
              { -12648, 10, -4 },
              { -10709, 10, -4 },
              { -5957, 10, -4 },
              { -2243, 10, -3 },
              { -15709, 10, -4 },
              { -15709, 10, -4 },
              { -9047, 10, -4 },
              { -2552, 10, -3 },
              { -25709, 10, -4 },
              { -25709, 10, -4 },
              { 13655, 10, -4 },
              { -30709, 10, -4 },
              { 25076, 10, -4 },
              { -9774, 10, -4 },
              { -15698, 10, -4 },
              { 2942, 10, -3 },
              { 36774, 10, -4 },
              { 31998, 10, -4 },
              { 23734, 10, -4 },
              { 15921, 10, -4 },
              { 11941, 10, -4 },
              { 65, 10, -3 },
              { 3892, 10, -4 },
              { 108, 10, -4 },
              { -26578, 10, -4 },
              { -12609, 10, -4 },
              { -12609, 10, -4 },
              { -4898, 10, -4 },
              { -31584, 10, -4 },
              { -36909, 10, -4 },
              { 21097, 10, -4 },
              { 27409, 10, -4 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                6,
                6,
                7,
                7,
                8,
                8,
                11,
                18,
                18,
                19,
                19,
                20,
                21,
                22,
                23,
                26,
                27
              },
              aid2 {
                12,
                13,
                11,
                13,
                24,
                25,
                12,
                20,
                21,
                22,
                23,
                24,
                25,
                27,
                26,
                29,
                29
              }
            }
          }
        }
      }
    },
    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 { 529, 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 1
      },
      {
        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 '00000371E07BB0004600000000000000000000000001600000003C40
0000000000000001F000001E06100000000D0AE1DF263F99974C1408A80336677C0482D02D711F
B009D83C3876998A6862E19B919D2008688002F8C8271000000A00000000108000000000000021
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 "[5-(3,5-dichlorophenyl)sulfanyl-4-isopropyl-1-(4-pyridylme
thyl)imidazol-2-yl]methyl carbamate"
      },
      {
        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 "carbamic acid
 [5-[(3,5-dichlorophenyl)thio]-4-propan-2-yl-1-(pyridin-4-ylmethyl)-2-imidazol
yl]methyl 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 "[5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-4
-ylmethyl)imidazol-2-yl]methyl carbamate"
      },
      {
        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 "[5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-4
-ylmethyl)imidazol-2-yl]methyl carbamate"
      },
      {
        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 "[5-[3,5-bis(chloranyl)phenyl]sulfanyl-4-propan-2-yl-1-(pyr
idin-4-ylmethyl)imidazol-2-yl]methyl carbamate"
      },
      {
        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 "carbamic acid
 [5-[(3,5-dichlorophenyl)thio]-4-isopropyl-1-(4-pyridylmethyl)imidazol-2-yl]me
thyl 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/C20H20Cl2N4O2S/c1-12(2)18-19(29-16-8-14(21)7-15(2
2)9-16)26(10-13-3-5-24-6-4-13)17(25-18)11-28-20(23)27/h3-9,12H,10-11H2,1-2H3,(
H2,23,27)"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "YQXCVAGCMNFUMQ-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 { 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 "450.0684025"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "C20H20Cl2N4O2S"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "451.4"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "CC(C)C1=C(N(C(=N1)COC(=O)N)CC2=CC=NC=C2)SC3=CC(=CC(=C3)Cl)
Cl"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "CC(C)C1=C(N(C(=N1)COC(=O)N)CC2=CC=NC=C2)SC3=CC(=CC(=C3)Cl)
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 { 108, 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 "450.0684025"
      }
    },
    count {
      heavy-atom 29,
      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
    }
  }
}