PC-Compounds ::= {
  {
    id {
      id cid 49851277
    },
    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
      },
      element {
        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,
        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,
        2,
        3,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        8,
        9,
        9,
        9,
        9,
        10,
        10,
        10,
        10,
        11,
        11,
        12,
        12,
        13,
        13,
        14,
        14,
        15,
        15,
        16,
        16,
        18,
        18,
        19,
        19,
        20,
        20,
        21,
        21,
        22,
        22,
        24,
        24,
        24,
        25,
        25,
        25,
        26,
        26,
        26,
        27,
        27,
        28,
        28,
        29,
        29,
        29,
        30,
        30,
        30,
        31,
        31
      },
      aid2 {
        17,
        23,
        31,
        7,
        17,
        47,
        17,
        18,
        48,
        24,
        25,
        26,
        27,
        28,
        65,
        11,
        12,
        13,
        11,
        14,
        15,
        32,
        12,
        14,
        16,
        33,
        13,
        15,
        16,
        34,
        35,
        36,
        37,
        38,
        39,
        40,
        41,
        42,
        43,
        44,
        45,
        46,
        19,
        20,
        21,
        49,
        22,
        50,
        23,
        51,
        23,
        52,
        27,
        53,
        54,
        28,
        55,
        56,
        29,
        57,
        58,
        59,
        60,
        61,
        62,
        30,
        63,
        64,
        31,
        66,
        67,
        68,
        69
      },
      order {
        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,
        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
      }
    },
    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
        },
        conformers {
          {
            x {
              { 5405, 10, -3 },
              { 80031, 10, -4 },
              { 3673, 10, -3 },
              { 4539, 10, -3 },
              { 97352, 10, -4 },
              { 97351, 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 },
              { 5405, 10, -3 },
              { 62711, 10, -4 },
              { 62711, 10, -4 },
              { 71371, 10, -4 },
              { 71371, 10, -4 },
              { 106012, 10, -4 },
              { 88691, 10, -4 },
              { 97352, 10, -4 },
              { 106012, 10, -4 },
              { 88691, 10, -4 },
              { 88691, 10, -4 },
              { 88691, 10, -4 },
              { 80031, 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 },
              { 48681, 10, -4 },
              { 62711, 10, -4 },
              { 62711, 10, -4 },
              { 7674, 10, -3 },
              { 108132, 10, -4 },
              { 112118, 10, -4 },
              { 82585, 10, -4 },
              { 86571, 10, -4 },
              { 99472, 10, -4 },
              { 103457, 10, -4 },
              { 112117, 10, -4 },
              { 108132, 10, -4 },
              { 86571, 10, -4 },
              { 82585, 10, -4 },
              { 86571, 10, -4 },
              { 82586, 10, -4 },
              { 97351, 10, -4 },
              { 90812, 10, -4 },
              { 94797, 10, -4 },
              { 7791, 10, -3 },
              { 73925, 10, -4 }
            },
            y {
              { -33799, 10, -4 },
              { 1201, 10, -4 },
              { -33799, 10, -4 },
              { -18799, 10, -4 },
              { 41201, 10, -4 },
              { 61201, 10, -4 },
              { -43799, 10, -4 },
              { -58282, 10, -4 },
              { -62633, 10, -4 },
              { -58282, 10, -4 },
              { -48627, 10, -4 },
              { -5218, 10, -3 },
              { -48627, 10, -4 },
              { -67401, 10, -4 },
              { -6131, 10, -3 },
              { -6311, 10, -3 },
              { -28799, 10, -4 },
              { -13799, 10, -4 },
              { -3799, 10, -4 },
              { -18799, 10, -4 },
              { 1201, 10, -4 },
              { -13799, 10, -4 },
              { -3799, 10, -4 },
              { 46201, 10, -4 },
              { 46201, 10, -4 },
              { 31201, 10, -4 },
              { 56201, 10, -4 },
              { 56201, 10, -4 },
              { 26201, 10, -4 },
              { 16201, 10, -4 },
              { 11201, 10, -4 },
              { -60109, 10, -4 },
              { -68686, 10, -4 },
              { -54722, 10, -4 },
              { -49704, 10, -4 },
              { -42801, 10, -4 },
              { -4702, 10, -3 },
              { -53975, 10, -4 },
              { -42801, 10, -4 },
              { -49703, 10, -4 },
              { -72774, 10, -4 },
              { -70697, 10, -4 },
              { -66285, 10, -4 },
              { -66285, 10, -4 },
              { -59201, 10, -4 },
              { -69001, 10, -4 },
              { -30699, 10, -4 },
              { -15699, 10, -4 },
              { -699, 10, -4 },
              { -24999, 10, -4 },
              { 7401, 10, -4 },
              { -16899, 10, -4 },
              { 40375, 10, -4 },
              { 47278, 10, -4 },
              { 47278, 10, -4 },
              { 40375, 10, -4 },
              { 25375, 10, -4 },
              { 32278, 10, -4 },
              { 55125, 10, -4 },
              { 62027, 10, -4 },
              { 62027, 10, -4 },
              { 55124, 10, -4 },
              { 32027, 10, -4 },
              { 25124, 10, -4 },
              { 67401, 10, -4 },
              { 10375, 10, -4 },
              { 17278, 10, -4 },
              { 17027, 10, -4 },
              { 10124, 10, -4 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                18,
                18,
                19,
                20,
                21,
                22
              },
              aid2 {
                19,
                20,
                21,
                22,
                23,
                23
              }
            }
          }
        }
      }
    },
    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 { 557, 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 3
      },
      {
        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 '00000371F07BB0000000000000000000000000000000000000003C60
C1830000000000010000001E00100000000D8CE1900631C683C004008800244250008208002122
000888800E6C888C6622C4B19B963828ECD413C8E827B0C0C00E00400000000000000080048000
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-(1-adamantyl)-3-[4-(4-piperazin-1-ylbutoxy)phenyl]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-(1-adamantyl)-3-[4-[4-(1-piperazinyl)butoxy]phenyl]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-(1-adamantyl)-3-[4-(4-piperazin-1-ylbutoxy)phenyl]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-(1-adamantyl)-3-[4-(4-piperazin-1-ylbutoxy)phenyl]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-(4-piperazin-1-ylbutoxy)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-(1-adamantyl)-3-[4-(4-piperazinobutoxy)phenyl]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/C25H38N4O2/c30-24(28-25-16-19-13-20(17-25)15-21(1
4-19)18-25)27-22-3-5-23(6-4-22)31-12-2-1-9-29-10-7-26-8-11-29/h3-6,19-21,26H,1
-2,7-18H2,(H2,27,28,30)"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "IYQNEESZSOXDHM-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 { 37, 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 "426.29947647"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "C25H38N4O2"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "426.6"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "C1CN(CCN1)CCCCOC2=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 "C1CN(CCN1)CCCCOC2=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 { 656, 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 "426.29947647"
      }
    },
    count {
      heavy-atom 31,
      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
    }
  }
}