PC-Compounds ::= {
  {
    id {
      id cid 46504325
    },
    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,
        78
      },
      element {
        s,
        o,
        o,
        o,
        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,
        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,
        h
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        4,
        4,
        5,
        6,
        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,
        15,
        16,
        16,
        17,
        17,
        17,
        18,
        18,
        19,
        19,
        19,
        22,
        22,
        22,
        23,
        23,
        25,
        25,
        26,
        26,
        27,
        27,
        28,
        28,
        29,
        30,
        30,
        31,
        31,
        32,
        32,
        34,
        34,
        35,
        35,
        37,
        37,
        37,
        38,
        38,
        38,
        39,
        39,
        39,
        40,
        40,
        40
      },
      aid2 {
        21,
        20,
        24,
        33,
        37,
        33,
        36,
        38,
        11,
        12,
        13,
        18,
        19,
        21,
        20,
        21,
        23,
        24,
        30,
        62,
        14,
        41,
        42,
        15,
        43,
        44,
        17,
        45,
        46,
        16,
        47,
        48,
        16,
        49,
        50,
        51,
        52,
        18,
        53,
        54,
        55,
        56,
        20,
        22,
        57,
        24,
        58,
        59,
        25,
        26,
        27,
        60,
        28,
        61,
        29,
        63,
        29,
        64,
        33,
        31,
        32,
        34,
        65,
        35,
        66,
        36,
        67,
        36,
        68,
        39,
        69,
        70,
        40,
        71,
        72,
        73,
        74,
        75,
        76,
        77,
        78
      },
      order {
        double,
        double,
        double,
        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,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        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
      }
    },
    stereo {
      tetrahedral {
        center 19,
        above 8,
        top 20,
        bottom 22,
        below 57,
        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,
          78
        },
        conformers {
          {
            x {
              { 56455, 10, -4 },
              { 21254, 10, -4 },
              { 41989, 10, -4 },
              { 30194, 10, -4 },
              { 47515, 10, -4 },
              { 42436, 10, -4 },
              { 755, 10, -2 },
              { 43854, 10, -4 },
              { 38854, 10, -4 },
              { 26166, 10, -4 },
              { 79568, 10, -4 },
              { 81378, 10, -4 },
              { 65555, 10, -4 },
              { 89513, 10, -4 },
              { 91324, 10, -4 },
              { 95391, 10, -4 },
              { 59677, 10, -4 },
              { 49732, 10, -4 },
              { 33854, 10, -4 },
              { 30764, 10, -4 },
              { 46944, 10, -4 },
              { 27976, 10, -4 },
              { 38854, 10, -4 },
              { 32044, 10, -4 },
              { 30194, 10, -4 },
              { 47515, 10, -4 },
              { 30194, 10, -4 },
              { 47515, 10, -4 },
              { 38854, 10, -4 },
              { 30233, 10, -4 },
              { 24356, 10, -4 },
              { 40179, 10, -4 },
              { 38854, 10, -4 },
              { 28423, 10, -4 },
              { 44246, 10, -4 },
              { 38368, 10, -4 },
              { 30194, 10, -4 },
              { 36558, 10, -4 },
              { 21534, 10, -4 },
              { 40625, 10, -4 },
              { 73552, 10, -4 },
              { 8, 10, 0 },
              { 83087, 10, -4 },
              { 75806, 10, -4 },
              { 67264, 10, -4 },
              { 59983, 10, -4 },
              { 87804, 10, -4 },
              { 95086, 10, -4 },
              { 97339, 10, -4 },
              { 90891, 10, -4 },
              { 99698, 10, -4 },
              { 100531, 10, -4 },
              { 57968, 10, -4 },
              { 6525, 10, -3 },
              { 51441, 10, -4 },
              { 4416, 10, -3 },
              { 36669, 10, -4 },
              { 22836, 10, -4 },
              { 2367, 10, -3 },
              { 24825, 10, -4 },
              { 52884, 10, -4 },
              { 2, 10, 0 },
              { 24825, 10, -4 },
              { 52884, 10, -4 },
              { 1819, 10, -3 },
              { 43823, 10, -4 },
              { 24779, 10, -4 },
              { 50412, 10, -4 },
              { 32315, 10, -4 },
              { 363, 10, -2 },
              { 31418, 10, -4 },
              { 32251, 10, -4 },
              { 18434, 10, -4 },
              { 16164, 10, -4 },
              { 24634, 10, -4 },
              { 46289, 10, -4 },
              { 43147, 10, -4 },
              { 34961, 10, -4 }
            },
            y {
              { -14448, 10, -4 },
              { -14448, 10, -4 },
              { 16424, 10, -4 },
              { -62236, 10, -4 },
              { -62236, 10, -4 },
              { 6001, 10, -3 },
              { 12242, 10, -4 },
              { -1847, 10, -4 },
              { -17236, 10, -4 },
              { 23468, 10, -4 },
              { 3107, 10, -4 },
              { 20332, 10, -4 },
              { 13288, 10, -4 },
              { 2062, 10, -4 },
              { 19287, 10, -4 },
              { 10152, 10, -4 },
              { 5197, 10, -4 },
              { 6243, 10, -4 },
              { -1847, 10, -4 },
              { -11358, 10, -4 },
              { -11358, 10, -4 },
              { 6243, 10, -4 },
              { -27236, 10, -4 },
              { 15378, 10, -4 },
              { -32236, 10, -4 },
              { -32236, 10, -4 },
              { -42236, 10, -4 },
              { -42236, 10, -4 },
              { -47236, 10, -4 },
              { 32604, 10, -4 },
              { 40694, 10, -4 },
              { 33649, 10, -4 },
              { -57236, 10, -4 },
              { 4983, 10, -3 },
              { 42785, 10, -4 },
              { 50875, 10, -4 },
              { -72236, 10, -4 },
              { 681, 10, -2 },
              { -77236, 10, -4 },
              { 77236, 10, -4 },
              { 1607, 10, -4 },
              { -3078, 10, -4 },
              { 26292, 10, -4 },
              { 2305, 10, -3 },
              { 19248, 10, -4 },
              { 16006, 10, -4 },
              { -3898, 10, -4 },
              { -656, 10, -4 },
              { 20787, 10, -4 },
              { 25472, 10, -4 },
              { 5692, 10, -4 },
              { 13619, 10, -4 },
              { -762, 10, -4 },
              { 248, 10, -3 },
              { 12203, 10, -4 },
              { 8961, 10, -4 },
              { 3677, 10, -4 },
              { 971, 10, -3 },
              { 1783, 10, -4 },
              { -29136, 10, -4 },
              { -29136, 10, -4 },
              { 2282, 10, -3 },
              { -45336, 10, -4 },
              { -45336, 10, -4 },
              { 40046, 10, -4 },
              { 28633, 10, -4 },
              { 54845, 10, -4 },
              { 43433, 10, -4 },
              { -78062, 10, -4 },
              { -71159, 10, -4 },
              { 71567, 10, -4 },
              { 6364, 10, -3 },
              { -71866, 10, -4 },
              { -80336, 10, -4 },
              { -82605, 10, -4 },
              { 74714, 10, -4 },
              { 829, 10, -2 },
              { 79758, 10, -4 }
            },
            style {
              annotation {
                wavy,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                19,
                23,
                23,
                25,
                26,
                27,
                28,
                30,
                30,
                31,
                32,
                34,
                35
              },
              aid2 {
                22,
                25,
                26,
                27,
                28,
                29,
                29,
                31,
                32,
                34,
                35,
                36,
                36
              }
            }
          }
        }
      }
    },
    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 { 866, 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 7
      },
      {
        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 13
      },
      {
        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-[4-[2-(4-ethoxyanilino)-2-oxo-ethyl]-5-oxo-3-[3-(1-piperidyl)propyl]-2-thio
xo-imidazolidin-1-yl]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-[4-[2-(4-ethoxyanilino)-2-oxoethyl]-5-oxo-3-[3-(1-piperi
dinyl)propyl]-2-sulfanylidene-1-imidazolidinyl]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-[4-[2-(4-ethoxyanilino)-2-oxoethyl]-5-oxo-3-(3-piperidin-1-ylpropyl)-2-sulf
anylideneimidazolidin-1-yl]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-[4-[2-(4-ethoxyanilino)-2-oxoethyl]-5-oxo-3-(3-piperidin-1-ylpropyl)-2-sulf
anylideneimidazolidin-1-yl]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-[4-[2-[(4-ethoxyphenyl)amino]-2-oxidanylidene-ethyl]-5-oxidanylidene-3-(3-p
iperidin-1-ylpropyl)-2-sulfanylidene-imidazolidin-1-yl]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-[5-keto-4-[2-keto-2-(p-phenetidino)ethyl]-3-(3-piperidin
opropyl)-2-thioxo-imidazolidin-1-yl]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/C30H38N4O5S/c1-3-38-25-15-11-23(12-16-25)31-27(35
)21-26-28(36)34(24-13-9-22(10-14-24)29(37)39-4-2)30(40)33(26)20-8-19-32-17-6-5
-7-18-32/h9-16,26H,3-8,17-21H2,1-2H3,(H,31,35)"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "SHQBKRDRPDDUQR-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 { 41, 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 "566.25629150"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "C30H38N4O5S"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "566.7"
      },
      {
        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)NC(=O)CC2C(=O)N(C(=S)N2CCCN3CCCCC3)C4=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)NC(=O)CC2C(=O)N(C(=S)N2CCCN3CCCCC3)C4=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 { 124, 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 "566.25629150"
      }
    },
    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
    }
  }
}