PC-Compounds ::= {
  {
    id {
      id cid 69951209
    },
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      element {
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        h,
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        h,
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        h,
        h
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    },
    bonds {
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        2,
        3,
        3,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
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        30,
        31,
        31,
        32,
        32,
        33,
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        35,
        35,
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        36
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      aid2 {
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        26,
        25,
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        55,
        27,
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        60,
        30,
        31,
        30,
        32,
        33,
        61,
        34,
        62,
        34,
        65,
        66,
        67,
        68,
        69,
        70
      },
      order {
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        double,
        single,
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        single,
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        single,
        single,
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        single,
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        double,
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        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,
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        single,
        single,
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        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    coords {
      {
        type {
          twod,
          computed,
          units-unknown
        },
        aid {
          1,
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          60,
          61,
          62,
          63,
          64,
          65,
          66,
          67,
          68,
          69,
          70
        },
        conformers {
          {
            x {
              { 89942, 10, -4 },
              { 119942, 10, -4 },
              { 2, 10, 0 },
              { 2, 10, 0 },
              { 99942, 10, -4 },
              { 72622, 10, -4 },
              { 55301, 10, -4 },
              { 63961, 10, -4 },
              { 55301, 10, -4 },
              { 89942, 10, -4 },
              { 84942, 10, -4 },
              { 99942, 10, -4 },
              { 89942, 10, -4 },
              { 104942, 10, -4 },
              { 81282, 10, -4 },
              { 89942, 10, -4 },
              { 104942, 10, -4 },
              { 81282, 10, -4 },
              { 98602, 10, -4 },
              { 72622, 10, -4 },
              { 114942, 10, -4 },
              { 63961, 10, -4 },
              { 81282, 10, -4 },
              { 98602, 10, -4 },
              { 89942, 10, -4 },
              { 119942, 10, -4 },
              { 129942, 10, -4 },
              { 46641, 10, -4 },
              { 55301, 10, -4 },
              { 46641, 10, -4 },
              { 37702, 10, -4 },
              { 37702, 10, -4 },
              { 28641, 10, -4 },
              { 28641, 10, -4 },
              { 20038, 10, -4 },
              { 20038, 10, -4 },
              { 80193, 10, -4 },
              { 80193, 10, -4 },
              { 98866, 10, -4 },
              { 105768, 10, -4 },
              { 91019, 10, -4 },
              { 84116, 10, -4 },
              { 109692, 10, -4 },
              { 109692, 10, -4 },
              { 77297, 10, -4 },
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              { 106019, 10, -4 },
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              { 129942, 10, -4 },
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              { 60671, 10, -4 },
              { 49932, 10, -4 },
              { 26238, 10, -4 },
              { 20062, 10, -4 },
              { 13839, 10, -4 },
              { 13839, 10, -4 },
              { 20062, 10, -4 },
              { 26238, 10, -4 }
            },
            y {
              { -3732, 10, -3 },
              { 2, 10, 0 },
              { 2921, 10, -4 },
              { -17562, 10, -4 },
              { 2, 10, 0 },
              { 2679, 10, -4 },
              { 2679, 10, -4 },
              { -1232, 10, -3 },
              { -2732, 10, -3 },
              { 2679, 10, -4 },
              { 1134, 10, -3 },
              { 2679, 10, -4 },
              { 2, 10, 0 },
              { 1134, 10, -3 },
              { -2321, 10, -4 },
              { -7321, 10, -4 },
              { 2866, 10, -3 },
              { -1232, 10, -3 },
              { -1232, 10, -3 },
              { 1268, 10, -3 },
              { 2866, 10, -3 },
              { -2321, 10, -4 },
              { -2232, 10, -3 },
              { -2232, 10, -3 },
              { -2732, 10, -3 },
              { 3732, 10, -3 },
              { 3732, 10, -3 },
              { -2321, 10, -4 },
              { -1732, 10, -3 },
              { -1232, 10, -3 },
              { 3026, 10, -4 },
              { -17667, 10, -4 },
              { -2112, 10, -4 },
              { -12529, 10, -4 },
              { 12921, 10, -4 },
              { -27562, 10, -4 },
              { 15325, 10, -4 },
              { 7354, 10, -4 },
              { -3426, 10, -4 },
              { 559, 10, -4 },
              { 26106, 10, -4 },
              { 2212, 10, -3 },
              { 7354, 10, -4 },
              { 15325, 10, -4 },
              { -707, 10, -3 },
              { -707, 10, -3 },
              { 34766, 10, -4 },
              { 30781, 10, -4 },
              { -9221, 10, -4 },
              { -9221, 10, -4 },
              { 1268, 10, -3 },
              { 1888, 10, -3 },
              { 1268, 10, -3 },
              { -2542, 10, -3 },
              { -2542, 10, -3 },
              { 43426, 10, -4 },
              { 39441, 10, -4 },
              { 3112, 10, -3 },
              { 3732, 10, -3 },
              { 4352, 10, -3 },
              { 9226, 10, -4 },
              { -23867, 10, -4 },
              { -3042, 10, -3 },
              { -3042, 10, -3 },
              { 12897, 10, -4 },
              { 19121, 10, -4 },
              { 12945, 10, -4 },
              { -27586, 10, -4 },
              { -33762, 10, -4 },
              { -27538, 10, -4 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                7,
                7,
                8,
                8,
                16,
                16,
                18,
                19,
                23,
                24,
                28,
                28,
                29,
                30,
                31,
                32,
                33
              },
              aid2 {
                22,
                28,
                22,
                29,
                18,
                19,
                23,
                24,
                25,
                25,
                30,
                31,
                30,
                32,
                33,
                34,
                34
              }
            }
          }
        }
      }
    },
    charge 0,
    props {
      {
        urn {
          label "Compound",
          name "Canonicalized",
          datatype uint,
          release "2021.05.07"
        },
        value ival 1
      },
      {
        urn {
          label "Compound Complexity",
          datatype double,
          implementation "E_COMPLEXITY",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.05.07"
        },
        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 "2021.05.07"
        },
        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 "2021.05.07"
        },
        value ival 1
      },
      {
        urn {
          label "Count",
          name "Rotatable Bond",
          datatype uint,
          implementation "E_NROTBONDS",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.05.07"
        },
        value ival 9
      },
      {
        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 "2021.05.07"
        },
        value binary '00000371F07BB1000000000000000000000000000000000000003C78
81000000000000B1F400001F00100000000E0CC19E0E33F6F7481400A803A67264008288292122
A0099821BEEC988D2EA2C4F9FB84342A6EC01BCAE827B0D0D30FA0400102000240004080020400
048000000000000000'H
      },
      {
        urn {
          label "IUPAC Name",
          name "Allowed",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "1-[4-[[(4-amino-6,7-dimethoxy-quinazolin-2-yl)-methyl-amin
o]methyl]-4-(4-fluorophenyl)-1-piperidyl]butan-2-one"
      },
      {
        urn {
          label "IUPAC Name",
          name "CAS-like Style",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "1-[4-[[(4-amino-6,7-dimethoxy-2-quinazolinyl)-methylamino]
methyl]-4-(4-fluorophenyl)-1-piperidinyl]-2-butanone"
      },
      {
        urn {
          label "IUPAC Name",
          name "Markup",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "1-[4-[[(4-amino-6,7-dimethoxyquinazolin-2-yl)-methylamino]
methyl]-4-(4-fluorophenyl)piperidin-1-yl]butan-2-one"
      },
      {
        urn {
          label "IUPAC Name",
          name "Preferred",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "1-[4-[[(4-amino-6,7-dimethoxyquinazolin-2-yl)-methylamino]
methyl]-4-(4-fluorophenyl)piperidin-1-yl]butan-2-one"
      },
      {
        urn {
          label "IUPAC Name",
          name "Systematic",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "1-[4-[[(4-azanyl-6,7-dimethoxy-quinazolin-2-yl)-methyl-ami
no]methyl]-4-(4-fluorophenyl)piperidin-1-yl]butan-2-one"
      },
      {
        urn {
          label "IUPAC Name",
          name "Traditional",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "1-[4-[[(4-amino-6,7-dimethoxy-quinazolin-2-yl)-methyl-amin
o]methyl]-4-(4-fluorophenyl)piperidino]butan-2-one"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "InChI=1S/C27H34FN5O3/c1-5-20(34)16-33-12-10-27(11-13-33,18
-6-8-19(28)9-7-18)17-32(2)26-30-22-15-24(36-4)23(35-3)14-21(22)25(29)31-26/h6-
9,14-15H,5,10-13,16-17H2,1-4H3,(H2,29,30,31)"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "BTXDFUUNYYYGEK-UHFFFAOYSA-N"
      },
      {
        urn {
          label "Log P",
          name "XLogP3-AA",
          datatype double,
          version "3.0",
          source "sioc-ccbg.ac.cn",
          release "2021.05.07"
        },
        value fval { 42, 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 "495.26456813"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "C27H34FN5O3"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "495.6"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "CCC(=O)CN1CCC(CC1)(CN(C)C2=NC3=CC(=C(C=C3C(=N2)N)OC)OC)C4=
CC=C(C=C4)F"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "CCC(=O)CN1CCC(CC1)(CN(C)C2=NC3=CC(=C(C=C3C(=N2)N)OC)OC)C4=
CC=C(C=C4)F"
      },
      {
        urn {
          label "Topological",
          name "Polar Surface Area",
          datatype double,
          implementation "E_TPSA",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.05.07"
        },
        value fval { 938, 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 "495.26456813"
      }
    },
    count {
      heavy-atom 36,
      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
    }
  }
}