PC-Compounds ::= {
  {
    id {
      id cid 46947264
    },
    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
      },
      element {
        o,
        o,
        o,
        n,
        n,
        n,
        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,
        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,
        1,
        2,
        2,
        3,
        4,
        4,
        4,
        5,
        5,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        12,
        12,
        12,
        13,
        13,
        13,
        14,
        14,
        14,
        15,
        15,
        16,
        16,
        17,
        17,
        20,
        21,
        21,
        21,
        22,
        22,
        22,
        23,
        23,
        24,
        24,
        25,
        25,
        26,
        26,
        27,
        27,
        28,
        28,
        29,
        29,
        32,
        32,
        33,
        33,
        34,
        34,
        35,
        36
      },
      aid2 {
        16,
        17,
        24,
        25,
        31,
        12,
        13,
        18,
        18,
        19,
        18,
        20,
        19,
        21,
        22,
        19,
        20,
        30,
        31,
        59,
        31,
        32,
        60,
        35,
        36,
        14,
        16,
        37,
        15,
        17,
        38,
        15,
        39,
        40,
        41,
        42,
        43,
        44,
        45,
        46,
        23,
        24,
        47,
        48,
        25,
        49,
        50,
        26,
        27,
        51,
        52,
        53,
        54,
        28,
        55,
        29,
        56,
        30,
        57,
        30,
        58,
        33,
        34,
        35,
        61,
        36,
        62,
        63,
        64
      },
      order {
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        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,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 12,
        above 4,
        top 14,
        bottom 16,
        below 37,
        parity any,
        type tetrahedral
      },
      tetrahedral {
        center 13,
        above 4,
        top 15,
        bottom 17,
        below 38,
        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
        },
        conformers {
          {
            x {
              { 99277, 10, -4 },
              { 125, 10, -1 },
              { 55, 10, -1 },
              { 115, 10, -1 },
              { 115, 10, -1 },
              { 1, 10, 1 },
              { 115, 10, -1 },
              { 1, 10, 1 },
              { 55, 10, -1 },
              { 4, 10, 0 },
              { 25, 10, -1 },
              { 119778, 10, -4 },
              { 122366, 10, -4 },
              { 133767, 10, -4 },
              { 136356, 10, -4 },
              { 107568, 10, -4 },
              { 102034, 10, -4 },
              { 11, 10, 0 },
              { 11, 10, 0 },
              { 95, 10, -1 },
              { 125, 10, -1 },
              { 11, 10, 0 },
              { 85, 10, -1 },
              { 13, 10, 0 },
              { 115, 10, -1 },
              { 8, 10, 0 },
              { 8, 10, 0 },
              { 7, 10, 0 },
              { 7, 10, 0 },
              { 65, 10, -1 },
              { 5, 10, 0 },
              { 35, 10, -1 },
              { 25, 10, -1 },
              { 4, 10, 0 },
              { 2, 10, 0 },
              { 35, 10, -1 },
              { 120606, 10, -4 },
              { 12606, 10, -3 },
              { 131818, 10, -4 },
              { 139707, 10, -4 },
              { 142295, 10, -4 },
              { 138305, 10, -4 },
              { 103509, 10, -4 },
              { 111734, 10, -4 },
              { 101983, 10, -4 },
              { 95891, 10, -4 },
              { 123923, 10, -4 },
              { 130826, 10, -4 },
              { 105251, 10, -4 },
              { 105251, 10, -4 },
              { 134749, 10, -4 },
              { 134749, 10, -4 },
              { 116077, 10, -4 },
              { 109174, 10, -4 },
              { 831, 10, -2 },
              { 831, 10, -2 },
              { 669, 10, -2 },
              { 669, 10, -2 },
              { 519, 10, -2 },
              { 369, 10, -2 },
              { 219, 10, -2 },
              { 462, 10, -2 },
              { 138, 10, -2 },
              { 381, 10, -2 }
            },
            y {
              { -3446, 10, -3 },
              { 40052, 10, -4 },
              { 22731, 10, -4 },
              { -1191, 10, -3 },
              { 5411, 10, -4 },
              { -325, 10, -3 },
              { 22731, 10, -4 },
              { 14071, 10, -4 },
              { 5411, 10, -4 },
              { 14071, 10, -4 },
              { 40052, 10, -4 },
              { -31395, 10, -4 },
              { -21736, 10, -4 },
              { -36483, 10, -4 },
              { -26824, 10, -4 },
              { -40052, 10, -4 },
              { -24847, 10, -4 },
              { -325, 10, -3 },
              { 14071, 10, -4 },
              { 5411, 10, -4 },
              { 22731, 10, -4 },
              { 31392, 10, -4 },
              { 5411, 10, -4 },
              { 31392, 10, -4 },
              { 40052, 10, -4 },
              { -325, 10, -3 },
              { 14071, 10, -4 },
              { -325, 10, -3 },
              { 14071, 10, -4 },
              { 5411, 10, -4 },
              { 14071, 10, -4 },
              { 22731, 10, -4 },
              { 22731, 10, -4 },
              { 31392, 10, -4 },
              { 31392, 10, -4 },
              { 40052, 10, -4 },
              { -3754, 10, -3 },
              { -16756, 10, -4 },
              { -42369, 10, -4 },
              { -38261, 10, -4 },
              { -28602, 10, -4 },
              { -20939, 10, -4 },
              { -44739, 10, -4 },
              { -44643, 10, -4 },
              { -18647, 10, -4 },
              { -24009, 10, -4 },
              { 16626, 10, -4 },
              { 20611, 10, -4 },
              { 35377, 10, -4 },
              { 27406, 10, -4 },
              { 27406, 10, -4 },
              { 35377, 10, -4 },
              { 46158, 10, -4 },
              { 42172, 10, -4 },
              { -8619, 10, -4 },
              { 1944, 10, -3 },
              { -8619, 10, -4 },
              { 1944, 10, -3 },
              { 41, 10, -4 },
              { 8702, 10, -4 },
              { 17362, 10, -4 },
              { 31392, 10, -4 },
              { 31392, 10, -4 },
              { 45421, 10, -4 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                wavy,
                wavy,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                5,
                5,
                6,
                6,
                8,
                8,
                11,
                11,
                12,
                13,
                23,
                23,
                26,
                27,
                28,
                29,
                32,
                32,
                33,
                34
              },
              aid2 {
                18,
                19,
                18,
                20,
                19,
                20,
                35,
                36,
                14,
                15,
                26,
                27,
                28,
                29,
                30,
                30,
                33,
                34,
                35,
                36
              }
            }
          }
        }
      }
    },
    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 { 714, 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 9
      },
      {
        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 5
      },
      {
        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 '00000371E07BF0000000000000000000000000000001600000003C58
B162048000000001F000001E00100000000C28E19B063DD097C81400A802366774008280293102
A009D8203864988A28E2C0D9D18724086C9402D8C82790D0030E08000000000000001000000000
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-[4-morpholino-6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)
-1,3,5-triazin-2-yl]phenyl]-3-(4-pyridyl)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-[4-(4-morpholinyl)-6-(3-oxa-8-azabicyclo[3.2.1]octan-
8-yl)-1,3,5-triazin-2-yl]phenyl]-3-pyridin-4-ylurea"
      },
      {
        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-[4-morpholin-4-yl-6-(3-oxa-8-azabicyclo[3.2.1]octan-8
-yl)-1,3,5-triazin-2-yl]phenyl]-3-pyridin-4-ylurea"
      },
      {
        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-[4-morpholin-4-yl-6-(3-oxa-8-azabicyclo[3.2.1]octan-8
-yl)-1,3,5-triazin-2-yl]phenyl]-3-pyridin-4-ylurea"
      },
      {
        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-[4-[4-morpholin-4-yl-6-(3-oxa-8-azabicyclo[3.2.1]octan-8
-yl)-1,3,5-triazin-2-yl]phenyl]-3-pyridin-4-yl-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-[4-morpholino-6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)
-s-triazin-2-yl]phenyl]-3-(4-pyridyl)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/C25H28N8O3/c34-25(28-19-7-9-26-10-8-19)27-18-3-1-
17(2-4-18)22-29-23(32-11-13-35-14-12-32)31-24(30-22)33-20-5-6-21(33)16-36-15-2
0/h1-4,7-10,20-21H,5-6,11-16H2,(H2,26,27,28,34)"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "WXUUCRLKXQMWRY-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 { 19, 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 "488.22843678"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "C25H28N8O3"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "488.5"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "C1CC2COCC1N2C3=NC(=NC(=N3)N4CCOCC4)C5=CC=C(C=C5)NC(=O)NC6=
CC=NC=C6"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "C1CC2COCC1N2C3=NC(=NC(=N3)N4CCOCC4)C5=CC=C(C=C5)NC(=O)NC6=
CC=NC=C6"
      },
      {
        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 { 118, 10, 0 }
      },
      {
        urn {
          label "Weight",
          name "MonoIsotopic",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "488.22843678"
      }
    },
    count {
      heavy-atom 36,
      atom-chiral 2,
      atom-chiral-def 0,
      atom-chiral-undef 2,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers -1
    }
  }
}