PC-Compounds ::= {
  {
    id {
      id cid 49851181
    },
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        3,
        4,
        5,
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        h,
        h,
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        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
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        2,
        2,
        3,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
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        14,
        14,
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        15,
        16,
        16,
        18,
        18,
        19,
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        20,
        21,
        22,
        22,
        23,
        23,
        23,
        24,
        24,
        24,
        25,
        25,
        25,
        26,
        27,
        27,
        28,
        28,
        29,
        29,
        29,
        30,
        30
      },
      aid2 {
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        30,
        7,
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        46,
        17,
        18,
        47,
        23,
        24,
        25,
        27,
        28,
        64,
        11,
        12,
        13,
        11,
        14,
        15,
        31,
        12,
        14,
        16,
        32,
        13,
        15,
        16,
        33,
        34,
        35,
        36,
        37,
        38,
        39,
        40,
        41,
        42,
        43,
        44,
        45,
        19,
        20,
        21,
        48,
        22,
        49,
        26,
        26,
        50,
        27,
        51,
        52,
        28,
        53,
        54,
        29,
        55,
        56,
        61,
        57,
        58,
        59,
        60,
        30,
        62,
        63,
        65,
        66
      },
      order {
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
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        single,
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        single,
        single,
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        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
      }
    },
    coords {
      {
        type {
          twod,
          computed,
          units-unknown
        },
        aid {
          1,
          2,
          3,
          4,
          5,
          6,
          7,
          8,
          9,
          10,
          11,
          12,
          13,
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          15,
          16,
          17,
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          19,
          20,
          21,
          22,
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          30,
          31,
          32,
          33,
          34,
          35,
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          38,
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          40,
          41,
          42,
          43,
          44,
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          46,
          47,
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          51,
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          54,
          55,
          56,
          57,
          58,
          59,
          60,
          61,
          62,
          63,
          64,
          65,
          66
        },
        conformers {
          {
            x {
              { 5405, 10, -3 },
              { 80031, 10, -4 },
              { 3673, 10, -3 },
              { 4539, 10, -3 },
              { 114672, 10, -4 },
              { 131993, 10, -4 },
              { 3673, 10, -3 },
              { 45092, 10, -4 },
              { 29819, 10, -4 },
              { 28368, 10, -4 },
              { 45092, 10, -4 },
              { 29819, 10, -4 },
              { 28368, 10, -4 },
              { 38876, 10, -4 },
              { 3673, 10, -3 },
              { 2, 10, 0 },
              { 4539, 10, -3 },
              { 5405, 10, -3 },
              { 62711, 10, -4 },
              { 5405, 10, -3 },
              { 71371, 10, -4 },
              { 62711, 10, -4 },
              { 114672, 10, -4 },
              { 123332, 10, -4 },
              { 106012, 10, -4 },
              { 71371, 10, -4 },
              { 123333, 10, -4 },
              { 131993, 10, -4 },
              { 97352, 10, -4 },
              { 88691, 10, -4 },
              { 51016, 10, -4 },
              { 28478, 10, -4 },
              { 33444, 10, -4 },
              { 51198, 10, -4 },
              { 47212, 10, -4 },
              { 26383, 10, -4 },
              { 23885, 10, -4 },
              { 26247, 10, -4 },
              { 22262, 10, -4 },
              { 35782, 10, -4 },
              { 44127, 10, -4 },
              { 3303, 10, -3 },
              { 4043, 10, -3 },
              { 15188, 10, -4 },
              { 18068, 10, -4 },
              { 31361, 10, -4 },
              { 40021, 10, -4 },
              { 62711, 10, -4 },
              { 48681, 10, -4 },
              { 62711, 10, -4 },
              { 108566, 10, -4 },
              { 112552, 10, -4 },
              { 127318, 10, -4 },
              { 119347, 10, -4 },
              { 109997, 10, -4 },
              { 102027, 10, -4 },
              { 119347, 10, -4 },
              { 127318, 10, -4 },
              { 138099, 10, -4 },
              { 134113, 10, -4 },
              { 7674, 10, -3 },
              { 93366, 10, -4 },
              { 101337, 10, -4 },
              { 137362, 10, -4 },
              { 92677, 10, -4 },
              { 84706, 10, -4 }
            },
            y {
              { -699, 10, -4 },
              { 14301, 10, -4 },
              { -699, 10, -4 },
              { 14301, 10, -4 },
              { 14301, 10, -4 },
              { 4301, 10, -4 },
              { -10699, 10, -4 },
              { -25182, 10, -4 },
              { -29533, 10, -4 },
              { -25182, 10, -4 },
              { -15527, 10, -4 },
              { -1908, 10, -3 },
              { -15527, 10, -4 },
              { -34301, 10, -4 },
              { -2821, 10, -3 },
              { -3001, 10, -3 },
              { 4301, 10, -4 },
              { 19301, 10, -4 },
              { 14301, 10, -4 },
              { 29301, 10, -4 },
              { 19301, 10, -4 },
              { 34301, 10, -4 },
              { 4301, 10, -4 },
              { 19301, 10, -4 },
              { 19301, 10, -4 },
              { 29301, 10, -4 },
              { -699, 10, -4 },
              { 14301, 10, -4 },
              { 14301, 10, -4 },
              { 19301, 10, -4 },
              { -27009, 10, -4 },
              { -35586, 10, -4 },
              { -21622, 10, -4 },
              { -16603, 10, -4 },
              { -9701, 10, -4 },
              { -1392, 10, -3 },
              { -20875, 10, -4 },
              { -9701, 10, -4 },
              { -16603, 10, -4 },
              { -39674, 10, -4 },
              { -37597, 10, -4 },
              { -33185, 10, -4 },
              { -33185, 10, -4 },
              { -26101, 10, -4 },
              { -35901, 10, -4 },
              { 2401, 10, -4 },
              { 17401, 10, -4 },
              { 8101, 10, -4 },
              { 32401, 10, -4 },
              { 40501, 10, -4 },
              { 5378, 10, -4 },
              { -1525, 10, -4 },
              { 24051, 10, -4 },
              { 24051, 10, -4 },
              { 24051, 10, -4 },
              { 24051, 10, -4 },
              { -5448, 10, -4 },
              { -5448, 10, -4 },
              { 13225, 10, -4 },
              { 20128, 10, -4 },
              { 32401, 10, -4 },
              { 9552, 10, -4 },
              { 9552, 10, -4 },
              { 1201, 10, -4 },
              { 24051, 10, -4 },
              { 24051, 10, -4 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                18,
                18,
                19,
                20,
                21,
                22
              },
              aid2 {
                19,
                20,
                21,
                22,
                26,
                26
              }
            }
          }
        }
      }
    },
    charge 0,
    props {
      {
        urn {
          label "Compound",
          name "Canonicalized",
          datatype uint,
          release "2019.01.04"
        },
        value ival 1
      },
      {
        urn {
          label "Compound Complexity",
          datatype double,
          implementation "E_COMPLEXITY",
          version "3.4.6.11",
          software "Cactvs",
          source "xemistry.com",
          release "2019.06.18"
        },
        value fval { 551, 10, 0 }
      },
      {
        urn {
          label "Count",
          name "Hydrogen Bond Acceptor",
          datatype uint,
          implementation "E_NHACCEPTORS",
          version "3.4.6.11",
          software "Cactvs",
          source "xemistry.com",
          release "2019.06.18"
        },
        value ival 4
      },
      {
        urn {
          label "Count",
          name "Hydrogen Bond Donor",
          datatype uint,
          implementation "E_NHDONORS",
          version "3.4.6.11",
          software "Cactvs",
          source "xemistry.com",
          release "2019.06.18"
        },
        value ival 3
      },
      {
        urn {
          label "Count",
          name "Rotatable Bond",
          datatype uint,
          implementation "E_NROTBONDS",
          version "3.4.6.11",
          software "Cactvs",
          source "xemistry.com",
          release "2019.06.18"
        },
        value ival 7
      },
      {
        urn {
          label "Fingerprint",
          name "SubStructure Keys",
          datatype fingerprint,
          parameters "extended 2",
          implementation "E_SCREEN",
          version "3.4.6.11",
          software "Cactvs",
          source "xemistry.com",
          release "2019.06.18"
        },
        value binary '00000371F07BB0000000000000000000000000000000000000003C60
C1830000000000010000001E00100000000D8CE1900631C683C004008800244250008208002122
000888800E6C888C6622C4B19B963828EED41BC8E82790D0C30E00000002000000000000048400
000000000000000000'H
      },
      {
        urn {
          label "IUPAC Name",
          name "Allowed",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "1-(1-adamantyl)-3-[3-(3-piperazin-1-ylpropoxy)phenyl]urea"
      },
      {
        urn {
          label "IUPAC Name",
          name "CAS-like Style",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "1-(1-adamantyl)-3-[3-[3-(1-piperazinyl)propoxy]phenyl]urea"
      },
      {
        urn {
          label "IUPAC Name",
          name "Markup",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "1-(1-adamantyl)-3-[3-(3-piperazin-1-ylpropoxy)phenyl]urea"
      },
      {
        urn {
          label "IUPAC Name",
          name "Preferred",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "1-(1-adamantyl)-3-[3-(3-piperazin-1-ylpropoxy)phenyl]urea"
      },
      {
        urn {
          label "IUPAC Name",
          name "Systematic",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "1-(1-adamantyl)-3-[3-(3-piperazin-1-ylpropoxy)phenyl]urea"
      },
      {
        urn {
          label "IUPAC Name",
          name "Traditional",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "1-(1-adamantyl)-3-[3-(3-piperazinopropoxy)phenyl]urea"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.5",
          software "InChI",
          source "iupac.org",
          release "2019.06.18"
        },
        value sval "InChI=1S/C24H36N4O2/c29-23(27-24-15-18-11-19(16-24)13-20(1
2-18)17-24)26-21-3-1-4-22(14-21)30-10-2-7-28-8-5-25-6-9-28/h1,3-4,14,18-20,25H
,2,5-13,15-17H2,(H2,26,27,29)"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.5",
          software "InChI",
          source "iupac.org",
          release "2019.06.18"
        },
        value sval "TZYSVSIIMXKTKR-UHFFFAOYSA-N"
      },
      {
        urn {
          label "Log P",
          name "XLogP3-AA",
          datatype double,
          version "3.0",
          source "sioc-ccbg.ac.cn",
          release "2019.06.18"
        },
        value fval { 33, 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 "412.28382640"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2019.06.18"
        },
        value sval "C24H36N4O2"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "412.6"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.1.5",
          software "OEChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "C1CN(CCN1)CCCOC2=CC=CC(=C2)NC(=O)NC34CC5CC(C3)CC(C5)C4"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.1.5",
          software "OEChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "C1CN(CCN1)CCCOC2=CC=CC(=C2)NC(=O)NC34CC5CC(C3)CC(C5)C4"
      },
      {
        urn {
          label "Topological",
          name "Polar Surface Area",
          datatype double,
          implementation "E_TPSA",
          version "3.4.6.11",
          software "Cactvs",
          source "xemistry.com",
          release "2019.06.18"
        },
        value fval { 656, 10, -1 }
      },
      {
        urn {
          label "Weight",
          name "MonoIsotopic",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "412.28382640"
      }
    },
    count {
      heavy-atom 30,
      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
    }
  }
}