PC-Compounds ::= {
  {
    id {
      id cid 49851385
    },
    atoms {
      aid {
        1,
        2,
        3,
        4,
        5,
        6,
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        9,
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        11,
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        68,
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        70,
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      },
      element {
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        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
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        2,
        2,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
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        27,
        27,
        28,
        28,
        29,
        29,
        29,
        30,
        30,
        30,
        31,
        31,
        32,
        33,
        33,
        33
      },
      aid2 {
        18,
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        31,
        32,
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        18,
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        18,
        19,
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        24,
        25,
        29,
        27,
        28,
        32,
        12,
        13,
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        15,
        16,
        34,
        13,
        15,
        17,
        35,
        14,
        16,
        17,
        36,
        37,
        38,
        39,
        40,
        41,
        42,
        43,
        44,
        45,
        46,
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        48,
        20,
        21,
        22,
        51,
        23,
        52,
        26,
        53,
        26,
        54,
        27,
        55,
        56,
        28,
        57,
        58,
        59,
        60,
        61,
        62,
        30,
        63,
        64,
        31,
        65,
        66,
        67,
        68,
        33,
        69,
        70,
        71
      },
      order {
        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,
        double,
        single,
        single,
        single,
        double,
        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
      }
    },
    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,
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          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
        },
        conformers {
          {
            x {
              { 5405, 10, -3 },
              { 80031, 10, -4 },
              { 131992, 10, -4 },
              { 3673, 10, -3 },
              { 4539, 10, -3 },
              { 97352, 10, -4 },
              { 114672, 10, -4 },
              { 3673, 10, -3 },
              { 45092, 10, -4 },
              { 28368, 10, -4 },
              { 29819, 10, -4 },
              { 45092, 10, -4 },
              { 28368, 10, -4 },
              { 29819, 10, -4 },
              { 3673, 10, -3 },
              { 38876, 10, -4 },
              { 2, 10, 0 },
              { 4539, 10, -3 },
              { 5405, 10, -3 },
              { 5405, 10, -3 },
              { 62711, 10, -4 },
              { 62711, 10, -4 },
              { 71371, 10, -4 },
              { 106012, 10, -4 },
              { 97352, 10, -4 },
              { 71371, 10, -4 },
              { 114672, 10, -4 },
              { 106012, 10, -4 },
              { 88691, 10, -4 },
              { 88691, 10, -4 },
              { 80031, 10, -4 },
              { 123332, 10, -4 },
              { 123332, 10, -4 },
              { 51016, 10, -4 },
              { 33444, 10, -4 },
              { 28478, 10, -4 },
              { 51198, 10, -4 },
              { 47212, 10, -4 },
              { 26247, 10, -4 },
              { 22262, 10, -4 },
              { 26383, 10, -4 },
              { 23885, 10, -4 },
              { 3303, 10, -3 },
              { 4043, 10, -3 },
              { 35782, 10, -4 },
              { 44127, 10, -4 },
              { 15188, 10, -4 },
              { 18068, 10, -4 },
              { 31361, 10, -4 },
              { 40021, 10, -4 },
              { 48681, 10, -4 },
              { 62711, 10, -4 },
              { 62711, 10, -4 },
              { 7674, 10, -3 },
              { 102027, 10, -4 },
              { 109997, 10, -4 },
              { 95231, 10, -4 },
              { 91246, 10, -4 },
              { 116793, 10, -4 },
              { 120778, 10, -4 },
              { 109997, 10, -4 },
              { 102026, 10, -4 },
              { 86571, 10, -4 },
              { 82586, 10, -4 },
              { 90812, 10, -4 },
              { 94797, 10, -4 },
              { 7791, 10, -3 },
              { 73925, 10, -4 },
              { 129532, 10, -4 },
              { 123332, 10, -4 },
              { 117132, 10, -4 }
            },
            y {
              { -28199, 10, -4 },
              { 6801, 10, -4 },
              { 46801, 10, -4 },
              { -28199, 10, -4 },
              { -13199, 10, -4 },
              { 36801, 10, -4 },
              { 46801, 10, -4 },
              { -38199, 10, -4 },
              { -52682, 10, -4 },
              { -52682, 10, -4 },
              { -57033, 10, -4 },
              { -43027, 10, -4 },
              { -43027, 10, -4 },
              { -4658, 10, -3 },
              { -5571, 10, -3 },
              { -61801, 10, -4 },
              { -5751, 10, -3 },
              { -23199, 10, -4 },
              { -8199, 10, -4 },
              { 1801, 10, -4 },
              { -13199, 10, -4 },
              { 6801, 10, -4 },
              { -8199, 10, -4 },
              { 31801, 10, -4 },
              { 46801, 10, -4 },
              { 1801, 10, -4 },
              { 36801, 10, -4 },
              { 51801, 10, -4 },
              { 31801, 10, -4 },
              { 21801, 10, -4 },
              { 16801, 10, -4 },
              { 51801, 10, -4 },
              { 61801, 10, -4 },
              { -5451, 10, -3 },
              { -49122, 10, -4 },
              { -63086, 10, -4 },
              { -44104, 10, -4 },
              { -37201, 10, -4 },
              { -37201, 10, -4 },
              { -44104, 10, -4 },
              { -4142, 10, -3 },
              { -48376, 10, -4 },
              { -60685, 10, -4 },
              { -60685, 10, -4 },
              { -67174, 10, -4 },
              { -65097, 10, -4 },
              { -53601, 10, -4 },
              { -63401, 10, -4 },
              { -25099, 10, -4 },
              { -10099, 10, -4 },
              { 4901, 10, -4 },
              { -19399, 10, -4 },
              { 13001, 10, -4 },
              { -11299, 10, -4 },
              { 27052, 10, -4 },
              { 27052, 10, -4 },
              { 52627, 10, -4 },
              { 45724, 10, -4 },
              { 30975, 10, -4 },
              { 37878, 10, -4 },
              { 56551, 10, -4 },
              { 56551, 10, -4 },
              { 37627, 10, -4 },
              { 30724, 10, -4 },
              { 15975, 10, -4 },
              { 22878, 10, -4 },
              { 22627, 10, -4 },
              { 15724, 10, -4 },
              { 61801, 10, -4 },
              { 68001, 10, -4 },
              { 61801, 10, -4 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                19,
                19,
                20,
                21,
                22,
                23
              },
              aid2 {
                20,
                21,
                22,
                23,
                26,
                26
              }
            }
          }
        }
      }
    },
    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 { 656, 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 4
      },
      {
        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 2
      },
      {
        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 7
      },
      {
        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 '00000371F07BB0000000000000000000000000000000000000003C60
C1830000000000010000001E00100000000D8CE1900633C683C004008800255250008208002122
000888000E6C888C6622C4B19B963828EED613C8E827B0C0C00E00400000000000000080048000
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 "1-[4-[3-(4-acetylpiperazin-1-yl)propoxy]phenyl]-3-(1-adama
ntyl)urea"
      },
      {
        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 "1-[4-[3-(4-acetyl-1-piperazinyl)propoxy]phenyl]-3-(1-adama
ntyl)urea"
      },
      {
        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 "1-[4-[3-(4-acetylpiperazin-1-yl)propoxy]phenyl]-3-(1-adama
ntyl)urea"
      },
      {
        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 "1-[4-[3-(4-acetylpiperazin-1-yl)propoxy]phenyl]-3-(1-adama
ntyl)urea"
      },
      {
        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 "1-(1-adamantyl)-3-[4-[3-(4-ethanoylpiperazin-1-yl)propoxy]
phenyl]urea"
      },
      {
        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 "1-[4-[3-(4-acetylpiperazino)propoxy]phenyl]-3-(1-adamantyl
)urea"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "InChI=1S/C26H38N4O3/c1-19(31)30-10-8-29(9-11-30)7-2-12-33-
24-5-3-23(4-6-24)27-25(32)28-26-16-20-13-21(17-26)15-22(14-20)18-26/h3-6,20-22
H,2,7-18H2,1H3,(H2,27,28,32)"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "WTFBSDULDVLQPB-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 { 32, 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 "454.29439109"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "C26H38N4O3"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "454.6"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "CC(=O)N1CCN(CC1)CCCOC2=CC=C(C=C2)NC(=O)NC34CC5CC(C3)CC(C5)
C4"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "CC(=O)N1CCN(CC1)CCCOC2=CC=C(C=C2)NC(=O)NC34CC5CC(C3)CC(C5)
C4"
      },
      {
        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 { 739, 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 "454.29439109"
      }
    },
    count {
      heavy-atom 33,
      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
    }
  }
}