PC-Compounds ::= {
  {
    id {
      id cid 11673547
    },
    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
      },
      element {
        o,
        n,
        n,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        2,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        11,
        11,
        12,
        12,
        13,
        13,
        14,
        14,
        15,
        15,
        16,
        16,
        17,
        18,
        18,
        19,
        19,
        20
      },
      aid2 {
        10,
        33,
        4,
        5,
        11,
        21,
        6,
        8,
        22,
        7,
        9,
        23,
        7,
        24,
        25,
        26,
        27,
        10,
        28,
        29,
        10,
        30,
        31,
        32,
        12,
        13,
        14,
        16,
        15,
        34,
        17,
        18,
        17,
        35,
        19,
        36,
        21,
        20,
        37,
        20,
        38,
        39
      },
      order {
        single,
        single,
        single,
        single,
        single,
        triple,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 4,
        above 2,
        top 6,
        bottom 8,
        below 22,
        parity any,
        type tetrahedral
      },
      tetrahedral {
        center 5,
        above 2,
        top 7,
        bottom 9,
        below 23,
        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
        },
        conformers {
          {
            x {
              { 23985, 10, -4 },
              { 58725, 10, -4 },
              { 58725, 10, -4 },
              { 60191, 10, -4 },
              { 5312, 10, -3 },
              { 69762, 10, -4 },
              { 62691, 10, -4 },
              { 41027, 10, -4 },
              { 38217, 10, -4 },
              { 33833, 10, -4 },
              { 58725, 10, -4 },
              { 67385, 10, -4 },
              { 50064, 10, -4 },
              { 67385, 10, -4 },
              { 50064, 10, -4 },
              { 76324, 10, -4 },
              { 58725, 10, -4 },
              { 76324, 10, -4 },
              { 85385, 10, -4 },
              { 85385, 10, -4 },
              { 58725, 10, -4 },
              { 65879, 10, -4 },
              { 50764, 10, -4 },
              { 74017, 10, -4 },
              { 74393, 10, -4 },
              { 5806, 10, -3 },
              { 66946, 10, -4 },
              { 44083, 10, -4 },
              { 36126, 10, -4 },
              { 32359, 10, -4 },
              { 3953, 10, -3 },
              { 30102, 10, -4 },
              { 2, 10, 0 },
              { 44695, 10, -4 },
              { 44695, 10, -4 },
              { 76253, 10, -4 },
              { 76253, 10, -4 },
              { 90742, 10, -4 },
              { 90742, 10, -4 }
            },
            y {
              { -19599, 10, -4 },
              { -9667, 10, -4 },
              { 40332, 10, -4 },
              { -2186, 10, -3 },
              { -28931, 10, -4 },
              { -33261, 10, -4 },
              { -40332, 10, -4 },
              { -14388, 10, -4 },
              { -30323, 10, -4 },
              { -21335, 10, -4 },
              { 333, 10, -4 },
              { 5333, 10, -4 },
              { 5333, 10, -4 },
              { 15332, 10, -4 },
              { 15332, 10, -4 },
              { -14, 10, -4 },
              { 20332, 10, -4 },
              { 20679, 10, -4 },
              { 5124, 10, -4 },
              { 15541, 10, -4 },
              { 30332, 10, -4 },
              { -19394, 10, -4 },
              { -34667, 10, -4 },
              { -37771, 10, -4 },
              { -29139, 10, -4 },
              { -44455, 10, -4 },
              { -44842, 10, -4 },
              { -8994, 10, -4 },
              { -10591, 10, -4 },
              { -32353, 10, -4 },
              { -36382, 10, -4 },
              { -26287, 10, -4 },
              { -24348, 10, -4 },
              { 2233, 10, -4 },
              { 18432, 10, -4 },
              { -6214, 10, -4 },
              { 26879, 10, -4 },
              { 2004, 10, -4 },
              { 18661, 10, -4 }
            },
            style {
              annotation {
                wavy,
                wavy,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                4,
                5,
                11,
                11,
                12,
                12,
                13,
                14,
                14,
                15,
                16,
                18,
                19
              },
              aid2 {
                6,
                7,
                12,
                13,
                14,
                16,
                15,
                17,
                18,
                17,
                19,
                20,
                20
              }
            }
          }
        }
      }
    },
    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 "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.05.07"
        },
        value fval { 428, 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 3
      },
      {
        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 1
      },
      {
        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 '00000371E07B20000000000000000000000000000001600000003C60
80000600000000C15000001E00000800000C3CE1980630C0C3000200900624424000A200002102
0008880008648808B022C09191846008668000C8C80F90C0E00E88000240001200001000048000
240000000000000000'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 "4-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)naphthalene-1-c
arbonitrile"
      },
      {
        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 "4-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-1-naphthalenec
arbonitrile"
      },
      {
        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 "4-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)naphthalene-1-c
arbonitrile"
      },
      {
        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 "4-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)naphthalene-1-c
arbonitrile"
      },
      {
        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 "4-(3-oxidanyl-8-azabicyclo[3.2.1]octan-8-yl)naphthalene-1-
carbonitrile"
      },
      {
        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 "4-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)naphthalene-1-c
arbonitrile"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "InChI=1S/C18H18N2O/c19-11-12-5-8-18(17-4-2-1-3-16(12)17)20
-13-6-7-14(20)10-15(21)9-13/h1-5,8,13-15,21H,6-7,9-10H2"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "ATKWLNSCJYLXPF-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 { 35, 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 "278.141913202"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "C18H18N2O"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "278.3"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "C1CC2CC(CC1N2C3=CC=C(C4=CC=CC=C43)C#N)O"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "C1CC2CC(CC1N2C3=CC=C(C4=CC=CC=C43)C#N)O"
      },
      {
        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 { 473, 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 "278.141913202"
      }
    },
    count {
      heavy-atom 21,
      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
    }
  }
}