PC-Compounds ::= {
  {
    id {
      id cid 46505422
    },
    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,
        50,
        51,
        52,
        53,
        54,
        55,
        56,
        57,
        58,
        59,
        60,
        61,
        62,
        63,
        64,
        65,
        66,
        67,
        68,
        69,
        70,
        71,
        72,
        73,
        74,
        75,
        76,
        77
      },
      element {
        s,
        o,
        o,
        o,
        o,
        o,
        n,
        n,
        n,
        n,
        n,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        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,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        4,
        4,
        5,
        5,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        12,
        13,
        13,
        13,
        14,
        14,
        14,
        15,
        15,
        16,
        16,
        16,
        17,
        17,
        18,
        18,
        21,
        21,
        21,
        22,
        22,
        22,
        23,
        23,
        25,
        25,
        26,
        26,
        27,
        27,
        28,
        28,
        30,
        30,
        31,
        31,
        32,
        32,
        33,
        33,
        34,
        34,
        35,
        36,
        36,
        36,
        37,
        37,
        37,
        39,
        39,
        39,
        40,
        40,
        40
      },
      aid2 {
        20,
        19,
        24,
        29,
        36,
        38,
        39,
        38,
        12,
        13,
        14,
        15,
        16,
        20,
        17,
        18,
        22,
        19,
        20,
        23,
        24,
        30,
        61,
        15,
        41,
        42,
        17,
        43,
        44,
        18,
        45,
        46,
        47,
        48,
        19,
        21,
        49,
        50,
        51,
        52,
        53,
        24,
        54,
        55,
        56,
        57,
        58,
        25,
        26,
        27,
        59,
        28,
        60,
        29,
        62,
        29,
        63,
        31,
        32,
        33,
        64,
        34,
        65,
        35,
        66,
        35,
        67,
        38,
        37,
        68,
        69,
        70,
        71,
        72,
        40,
        73,
        74,
        75,
        76,
        77
      },
      order {
        double,
        double,
        double,
        single,
        single,
        single,
        single,
        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,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 16,
        above 8,
        top 19,
        bottom 21,
        below 49,
        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,
          41,
          42,
          43,
          44,
          45,
          46,
          47,
          48,
          49,
          50,
          51,
          52,
          53,
          54,
          55,
          56,
          57,
          58,
          59,
          60,
          61,
          62,
          63,
          64,
          65,
          66,
          67,
          68,
          69,
          70,
          71,
          72,
          73,
          74,
          75,
          76,
          77
        },
        conformers {
          {
            x {
              { 111771, 10, -4 },
              { 76569, 10, -4 },
              { 97305, 10, -4 },
              { 9417, 10, -3 },
              { 35823, 10, -4 },
              { 37634, 10, -4 },
              { 120871, 10, -4 },
              { 9917, 10, -3 },
              { 132627, 10, -4 },
              { 9417, 10, -3 },
              { 81482, 10, -4 },
              { 114993, 10, -4 },
              { 130816, 10, -4 },
              { 116804, 10, -4 },
              { 105048, 10, -4 },
              { 8917, 10, -3 },
              { 136694, 10, -4 },
              { 122682, 10, -4 },
              { 8608, 10, -3 },
              { 10226, 10, -3 },
              { 83292, 10, -4 },
              { 138505, 10, -4 },
              { 9417, 10, -3 },
              { 8736, 10, -3 },
              { 10283, 10, -3 },
              { 8551, 10, -3 },
              { 10283, 10, -3 },
              { 8551, 10, -3 },
              { 9417, 10, -3 },
              { 71537, 10, -4 },
              { 65659, 10, -4 },
              { 67469, 10, -4 },
              { 55714, 10, -4 },
              { 57524, 10, -4 },
              { 51646, 10, -4 },
              { 8551, 10, -3 },
              { 8551, 10, -3 },
              { 41701, 10, -4 },
              { 25878, 10, -4 },
              { 2, 10, 0 },
              { 113284, 10, -4 },
              { 120566, 10, -4 },
              { 129107, 10, -4 },
              { 136389, 10, -4 },
              { 112497, 10, -4 },
              { 111664, 10, -4 },
              { 106757, 10, -4 },
              { 99476, 10, -4 },
              { 91985, 10, -4 },
              { 141001, 10, -4 },
              { 141834, 10, -4 },
              { 124391, 10, -4 },
              { 117109, 10, -4 },
              { 78152, 10, -4 },
              { 78985, 10, -4 },
              { 143521, 10, -4 },
              { 142149, 10, -4 },
              { 133489, 10, -4 },
              { 1082, 10, -2 },
              { 8014, 10, -3 },
              { 84004, 10, -4 },
              { 1082, 10, -2 },
              { 8014, 10, -3 },
              { 6818, 10, -3 },
              { 71114, 10, -4 },
              { 52069, 10, -4 },
              { 55002, 10, -4 },
              { 83389, 10, -4 },
              { 79404, 10, -4 },
              { 7931, 10, -3 },
              { 8551, 10, -3 },
              { 9171, 10, -3 },
              { 20305, 10, -4 },
              { 27587, 10, -4 },
              { 25016, 10, -4 },
              { 16356, 10, -4 },
              { 14984, 10, -4 }
            },
            y {
              { 2891, 10, -4 },
              { 2891, 10, -4 },
              { 33762, 10, -4 },
              { -39897, 10, -4 },
              { 44716, 10, -4 },
              { 27491, 10, -4 },
              { 30626, 10, -4 },
              { 15491, 10, -4 },
              { 46807, 10, -4 },
              { 103, 10, -4 },
              { 40807, 10, -4 },
              { 22536, 10, -4 },
              { 29581, 10, -4 },
              { 39762, 10, -4 },
              { 23582, 10, -4 },
              { 15491, 10, -4 },
              { 37671, 10, -4 },
              { 47852, 10, -4 },
              { 5981, 10, -4 },
              { 5981, 10, -4 },
              { 23582, 10, -4 },
              { 54897, 10, -4 },
              { -9897, 10, -4 },
              { 32717, 10, -4 },
              { -14897, 10, -4 },
              { -14897, 10, -4 },
              { -24897, 10, -4 },
              { -24897, 10, -4 },
              { -29897, 10, -4 },
              { 39762, 10, -4 },
              { 47852, 10, -4 },
              { 30626, 10, -4 },
              { 46807, 10, -4 },
              { 29581, 10, -4 },
              { 37671, 10, -4 },
              { -44897, 10, -4 },
              { -54897, 10, -4 },
              { 36626, 10, -4 },
              { 43671, 10, -4 },
              { 51761, 10, -4 },
              { 16576, 10, -4 },
              { 19818, 10, -4 },
              { 23621, 10, -4 },
              { 26863, 10, -4 },
              { 44222, 10, -4 },
              { 36295, 10, -4 },
              { 29541, 10, -4 },
              { 263, 10, -2 },
              { 21016, 10, -4 },
              { 33212, 10, -4 },
              { 41138, 10, -4 },
              { 53812, 10, -4 },
              { 5057, 10, -3 },
              { 27049, 10, -4 },
              { 19122, 10, -4 },
              { 51253, 10, -4 },
              { 59913, 10, -4 },
              { 58541, 10, -4 },
              { -11797, 10, -4 },
              { -11797, 10, -4 },
              { 46471, 10, -4 },
              { -27997, 10, -4 },
              { -27997, 10, -4 },
              { 53516, 10, -4 },
              { 25611, 10, -4 },
              { 51823, 10, -4 },
              { 23917, 10, -4 },
              { -39071, 10, -4 },
              { -45974, 10, -4 },
              { -54897, 10, -4 },
              { -61097, 10, -4 },
              { -54897, 10, -4 },
              { 40953, 10, -4 },
              { 37711, 10, -4 },
              { 55405, 10, -4 },
              { 56777, 10, -4 },
              { 48117, 10, -4 }
            },
            style {
              annotation {
                wavy,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                16,
                23,
                23,
                25,
                26,
                27,
                28,
                30,
                30,
                31,
                32,
                33,
                34
              },
              aid2 {
                21,
                25,
                26,
                27,
                28,
                29,
                29,
                31,
                32,
                33,
                34,
                35,
                35
              }
            }
          }
        }
      }
    },
    charge 0,
    props {
      {
        urn {
          label "Compound",
          name "Canonicalized",
          datatype uint,
          release "2021.05.07"
        },
        value ival 1
      },
      {
        urn {
          label "Compound Complexity",
          datatype double,
          implementation "E_COMPLEXITY",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.05.07"
        },
        value fval { 882, 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 "2021.05.07"
        },
        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 "2021.05.07"
        },
        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 "2021.05.07"
        },
        value ival 12
      },
      {
        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 "2021.05.07"
        },
        value binary '00000371F07BB8004000000000000000000000000001600000003C60
80000000000000014000001E04100000000C2CE1980633CE83C004008C0225D258008208002522
080888018E6CC88C663AC4F5BB963928ECD513C8E9A7BDD9239E08400000000000001080000000
000000000000000000'H
      },
      {
        urn {
          label "IUPAC Name",
          name "Allowed",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "ethyl
 4-[[2-[1-(4-ethoxyphenyl)-3-[2-(4-methylpiperazin-1-yl)ethyl]-5-oxo-2-thioxo-
imidazolidin-4-yl]acetyl]amino]benzoate"
      },
      {
        urn {
          label "IUPAC Name",
          name "CAS-like Style",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "4-[[2-[1-(4-ethoxyphenyl)-3-[2-(4-methyl-1-piperazinyl)eth
yl]-5-oxo-2-sulfanylidene-4-imidazolidinyl]-1-oxoethyl]amino]benzoic acid
 ethyl ester"
      },
      {
        urn {
          label "IUPAC Name",
          name "Markup",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "ethyl
 4-[[2-[1-(4-ethoxyphenyl)-3-[2-(4-methylpiperazin-1-yl)ethyl]-5-oxo-2-sulfany
lideneimidazolidin-4-yl]acetyl]amino]benzoate"
      },
      {
        urn {
          label "IUPAC Name",
          name "Preferred",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "ethyl
 4-[[2-[1-(4-ethoxyphenyl)-3-[2-(4-methylpiperazin-1-yl)ethyl]-5-oxo-2-sulfany
lideneimidazolidin-4-yl]acetyl]amino]benzoate"
      },
      {
        urn {
          label "IUPAC Name",
          name "Systematic",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "ethyl
 4-[2-[1-(4-ethoxyphenyl)-3-[2-(4-methylpiperazin-1-yl)ethyl]-5-oxidanylidene-
2-sulfanylidene-imidazolidin-4-yl]ethanoylamino]benzoate"
      },
      {
        urn {
          label "IUPAC Name",
          name "Traditional",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "4-[[2-[5-keto-3-[2-(4-methylpiperazino)ethyl]-1-p-phenetyl
-2-thioxo-imidazolidin-4-yl]acetyl]amino]benzoic acid ethyl ester"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "InChI=1S/C29H37N5O5S/c1-4-38-24-12-10-23(11-13-24)34-27(36
)25(33(29(34)40)19-18-32-16-14-31(3)15-17-32)20-26(35)30-22-8-6-21(7-9-22)28(3
7)39-5-2/h6-13,25H,4-5,14-20H2,1-3H3,(H,30,35)"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "ATLGHMHIFSYPPX-UHFFFAOYSA-N"
      },
      {
        urn {
          label "Log P",
          name "XLogP3-AA",
          datatype double,
          version "3.0",
          source "sioc-ccbg.ac.cn",
          release "2021.05.07"
        },
        value fval { 27, 10, -1 }
      },
      {
        urn {
          label "Mass",
          name "Exact",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "567.25154047"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "C29H37N5O5S"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "567.7"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "CCOC1=CC=C(C=C1)N2C(=O)C(N(C2=S)CCN3CCN(CC3)C)CC(=O)NC4=CC
=C(C=C4)C(=O)OCC"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "CCOC1=CC=C(C=C1)N2C(=O)C(N(C2=S)CCN3CCN(CC3)C)CC(=O)NC4=CC
=C(C=C4)C(=O)OCC"
      },
      {
        urn {
          label "Topological",
          name "Polar Surface Area",
          datatype double,
          implementation "E_TPSA",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.05.07"
        },
        value fval { 127, 10, 0 }
      },
      {
        urn {
          label "Weight",
          name "MonoIsotopic",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "567.25154047"
      }
    },
    count {
      heavy-atom 40,
      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
    }
  }
}