PC-Compounds ::= {
  {
    id {
      id cid 5073
    },
    atoms {
      aid {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
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      },
      element {
        f,
        o,
        o,
        n,
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        c,
        c,
        c,
        c,
        c,
        c,
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        c,
        c,
        c,
        c,
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        c,
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        h,
        h,
        h,
        h,
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        h,
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        h,
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        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
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        1,
        2,
        2,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        7,
        7,
        8,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        12,
        12,
        13,
        13,
        13,
        14,
        15,
        15,
        15,
        16,
        16,
        17,
        17,
        18,
        18,
        18,
        19,
        19,
        19,
        20,
        21,
        21,
        21,
        22,
        22,
        24,
        25,
        26,
        26,
        27,
        27,
        27,
        28,
        28,
        29,
        29
      },
      aid2 {
        30,
        6,
        25,
        23,
        11,
        12,
        13,
        18,
        20,
        23,
        14,
        20,
        24,
        9,
        10,
        14,
        31,
        11,
        32,
        33,
        12,
        34,
        35,
        36,
        37,
        38,
        39,
        15,
        40,
        41,
        17,
        16,
        42,
        43,
        23,
        24,
        25,
        26,
        19,
        44,
        45,
        21,
        46,
        47,
        22,
        22,
        48,
        49,
        50,
        51,
        27,
        28,
        29,
        52,
        53,
        54,
        55,
        30,
        56,
        30,
        57
      },
      order {
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        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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        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
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        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        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,
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          19,
          20,
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          25,
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          30,
          31,
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          38,
          39,
          40,
          41,
          42,
          43,
          44,
          45,
          46,
          47,
          48,
          49,
          50,
          51,
          52,
          53,
          54,
          55,
          56,
          57
        },
        conformers {
          {
            x {
              { 145715, 10, -4 },
              { 118031, 10, -4 },
              { 4666, 10, -3 },
              { 81301, 10, -4 },
              { 38, 10, -1 },
              { 108313, 10, -4 },
              { 4666, 10, -3 },
              { 98622, 10, -4 },
              { 89962, 10, -4 },
              { 98622, 10, -4 },
              { 81301, 10, -4 },
              { 89962, 10, -4 },
              { 72641, 10, -4 },
              { 107282, 10, -4 },
              { 63981, 10, -4 },
              { 55321, 10, -4 },
              { 11636, 10, -3 },
              { 29061, 10, -4 },
              { 2, 10, 0 },
              { 38, 10, -1 },
              { 2, 10, 0 },
              { 29061, 10, -4 },
              { 4666, 10, -3 },
              { 55321, 10, -4 },
              { 123038, 10, -4 },
              { 119467, 10, -4 },
              { 63981, 10, -4 },
              { 132823, 10, -4 },
              { 129252, 10, -4 },
              { 13593, 10, -3 },
              { 98622, 10, -4 },
              { 85976, 10, -4 },
              { 93947, 10, -4 },
              { 104728, 10, -4 },
              { 100742, 10, -4 },
              { 75196, 10, -4 },
              { 79181, 10, -4 },
              { 93947, 10, -4 },
              { 85976, 10, -4 },
              { 76626, 10, -4 },
              { 68656, 10, -4 },
              { 59996, 10, -4 },
              { 67966, 10, -4 },
              { 25124, 10, -4 },
              { 33107, 10, -4 },
              { 13891, 10, -4 },
              { 17909, 10, -4 },
              { 17909, 10, -4 },
              { 13891, 10, -4 },
              { 33107, 10, -4 },
              { 25124, 10, -4 },
              { 115326, 10, -4 },
              { 67081, 10, -4 },
              { 6935, 10, -3 },
              { 60881, 10, -4 },
              { 136964, 10, -4 },
              { 131178, 10, -4 }
            },
            y {
              { -1446, 10, -4 },
              { -23663, 10, -4 },
              { -6684, 10, -4 },
              { 3316, 10, -4 },
              { 8316, 10, -4 },
              { -21571, 10, -4 },
              { 23316, 10, -4 },
              { -6684, 10, -4 },
              { -11684, 10, -4 },
              { 3316, 10, -4 },
              { -6684, 10, -4 },
              { 8316, 10, -4 },
              { 8316, 10, -4 },
              { -11684, 10, -4 },
              { 3316, 10, -4 },
              { 8316, 10, -4 },
              { -7633, 10, -4 },
              { 297, 10, -3 },
              { 8108, 10, -4 },
              { 18316, 10, -4 },
              { 18524, 10, -4 },
              { 23663, 10, -4 },
              { 3316, 10, -4 },
              { 18316, 10, -4 },
              { -15076, 10, -4 },
              { 1873, 10, -4 },
              { 23316, 10, -4 },
              { -13013, 10, -4 },
              { 3935, 10, -4 },
              { -3508, 10, -4 },
              { -12884, 10, -4 },
              { -16433, 10, -4 },
              { -16433, 10, -4 },
              { 224, 10, -3 },
              { 9142, 10, -4 },
              { -5607, 10, -4 },
              { -1251, 10, -3 },
              { 13066, 10, -4 },
              { 13066, 10, -4 },
              { 13066, 10, -4 },
              { 13066, 10, -4 },
              { -1433, 10, -4 },
              { -1433, 10, -4 },
              { -182, 10, -3 },
              { -1728, 10, -4 },
              { 9169, 10, -4 },
              { 2271, 10, -4 },
              { 24361, 10, -4 },
              { 17464, 10, -4 },
              { 28361, 10, -4 },
              { 28453, 10, -4 },
              { 6487, 10, -4 },
              { 17947, 10, -4 },
              { 26416, 10, -4 },
              { 28686, 10, -4 },
              { -17628, 10, -4 },
              { 9828, 10, -4 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                2,
                2,
                5,
                5,
                6,
                7,
                7,
                14,
                16,
                16,
                17,
                17,
                25,
                26,
                28,
                29
              },
              aid2 {
                6,
                25,
                20,
                23,
                14,
                20,
                24,
                17,
                23,
                24,
                25,
                26,
                28,
                29,
                30,
                30
              }
            }
          }
        }
      }
    },
    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 { 731, 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 6
      },
      {
        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 0
      },
      {
        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 4
      },
      {
        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 '00000371E07BB1000000000000000000000000000001600000003C58
8100000000005881F000001F00040000000D0CC19E0C3386D3100000A903A77276008200012420
002998213E4CDA0826BA809D9384318066C61988C9C79CC8E08E00000000000800000000000000
100000000000000000'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 "3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)-1-piperidyl]ethyl]-
2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one"
      },
      {
        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 "3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)-1-piperidinyl]ethyl
]-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one"
      },
      {
        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 "3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl
]-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one"
      },
      {
        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 "3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl
]-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one"
      },
      {
        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 "3-[2-[4-(6-fluoranyl-1,2-benzoxazol-3-yl)piperidin-1-yl]et
hyl]-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one"
      },
      {
        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 "3-[2-[4-(6-fluoroindoxazen-3-yl)piperidino]ethyl]-2-methyl
-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "InChI=1S/C23H27FN4O2/c1-15-18(23(29)28-10-3-2-4-21(28)25-1
5)9-13-27-11-7-16(8-12-27)22-19-6-5-17(24)14-20(19)30-26-22/h5-6,14,16H,2-4,7-
13H2,1H3"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "RAPZEAPATHNIPO-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 { 27, 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 "410.21180428"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "C23H27FN4O2"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "410.5"
      },
      {
        urn {
          label "ReferenceStandardization",
          name "Structure",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "Bypass - this structure was created from CID 5073"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "CC1=C(C(=O)N2CCCCC2=N1)CCN3CCC(CC3)C4=NOC5=C4C=CC(=C5)F"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "CC1=C(C(=O)N2CCCCC2=N1)CCN3CCC(CC3)C4=NOC5=C4C=CC(=C5)F"
      },
      {
        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 { 619, 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 "410.21180428"
      }
    },
    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
    }
  }
}