PC-Compounds ::= {
  {
    id {
      id cid 56593034
    },
    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
      },
      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,
        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,
        6,
        7,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        10,
        10,
        12,
        12,
        13,
        13,
        14,
        14,
        14,
        15,
        15,
        16,
        17,
        18,
        18,
        19,
        20,
        20,
        21,
        21,
        22,
        23,
        24,
        24,
        24
      },
      aid2 {
        11,
        22,
        24,
        9,
        10,
        11,
        5,
        6,
        11,
        12,
        17,
        8,
        9,
        25,
        26,
        10,
        27,
        28,
        29,
        30,
        31,
        32,
        13,
        17,
        16,
        18,
        15,
        16,
        20,
        19,
        21,
        33,
        34,
        19,
        35,
        36,
        23,
        37,
        22,
        38,
        23,
        39,
        40,
        41,
        42
      },
      order {
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        double,
        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
        },
        conformers {
          {
            x {
              { 5165, 10, -3 },
              { 113288, 10, -4 },
              { 35827, 10, -4 },
              { 49839, 10, -4 },
              { 59621, 10, -4 },
              { 44839, 10, -4 },
              { 2, 10, 0 },
              { 21045, 10, -4 },
              { 29136, 10, -4 },
              { 30827, 10, -4 },
              { 45772, 10, -4 },
              { 60666, 10, -4 },
              { 69326, 10, -4 },
              { 86647, 10, -4 },
              { 86647, 10, -4 },
              { 77987, 10, -4 },
              { 51531, 10, -4 },
              { 69326, 10, -4 },
              { 77987, 10, -4 },
              { 95586, 10, -4 },
              { 95586, 10, -4 },
              { 104647, 10, -4 },
              { 104647, 10, -4 },
              { 121967, 10, -4 },
              { 18084, 10, -4 },
              { 13936, 10, -4 },
              { 14845, 10, -4 },
              { 20397, 10, -4 },
              { 34151, 10, -4 },
              { 26035, 10, -4 },
              { 28911, 10, -4 },
              { 36491, 10, -4 },
              { 77987, 10, -4 },
              { 50242, 10, -4 },
              { 63957, 10, -4 },
              { 77987, 10, -4 },
              { 95515, 10, -4 },
              { 95515, 10, -4 },
              { 110004, 10, -4 },
              { 118888, 10, -4 },
              { 127349, 10, -4 },
              { 125047, 10, -4 }
            },
            y {
              { -23991, 10, -4 },
              { 25501, 10, -4 },
              { -16946, 10, -4 },
              { -6765, 10, -4 },
              { -4686, 10, -4 },
              { 1895, 10, -4 },
              { -13582, 10, -4 },
              { -23527, 10, -4 },
              { -9514, 10, -4 },
              { -25606, 10, -4 },
              { -159, 10, -2 },
              { 5259, 10, -4 },
              { 10259, 10, -4 },
              { 10259, 10, -4 },
              { 20259, 10, -4 },
              { 5259, 10, -4 },
              { 9327, 10, -4 },
              { 20259, 10, -4 },
              { 25259, 10, -4 },
              { 4913, 10, -4 },
              { 25606, 10, -4 },
              { 20468, 10, -4 },
              { 10051, 10, -4 },
              { 20534, 10, -4 },
              { -7685, 10, -4 },
              { -14871, 10, -4 },
              { -23527, 10, -4 },
              { -29693, 10, -4 },
              { -587, 10, -3 },
              { -4145, 10, -4 },
              { -31503, 10, -4 },
              { -28128, 10, -4 },
              { -941, 10, -4 },
              { 15391, 10, -4 },
              { 23359, 10, -4 },
              { 31459, 10, -4 },
              { -1287, 10, -4 },
              { 31806, 10, -4 },
              { 6931, 10, -4 },
              { 15153, 10, -4 },
              { 17455, 10, -4 },
              { 25915, 10, -4 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                4,
                4,
                5,
                6,
                12,
                13,
                13,
                14,
                14,
                14,
                15,
                15,
                18,
                20,
                21,
                22
              },
              aid2 {
                5,
                6,
                12,
                17,
                17,
                16,
                18,
                15,
                16,
                20,
                19,
                21,
                19,
                23,
                22,
                23
              }
            }
          }
        }
      }
    },
    charge 0,
    props {
      {
        urn {
          label "Compound",
          name "Canonicalized",
          datatype uint,
          release "2012.01.05"
        },
        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 { 454, 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 4
      },
      {
        urn {
          label "Count",
          name "Hydrogen Bond Donor",
          datatype uint,
          implementation "E_NHDONORS",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.05.07"
        },
        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 "2021.05.07"
        },
        value ival 2
      },
      {
        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 '00000371E07BB000000000000000000000000000000162C000003060
00000000000000C1D400001E00080000000C0CC19E063F86D3000400AA0334675000920C0420B2
001E98203E7C988C66A284B11B84302064CE1388E80790C0F00EE000030000100000C000060000
200000000000000000'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-(6-methoxy-2-naphthyl)triazol-2-yl]-pyrrolidin-1-yl-met
hanone"
      },
      {
        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-(6-methoxy-2-naphthalenyl)-2-triazolyl]-(1-pyrrolidinyl
)methanone"
      },
      {
        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-(6-methoxynaphthalen-2-yl)triazol-2-yl]-pyrrolidin-1-yl
methanone"
      },
      {
        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-(6-methoxynaphthalen-2-yl)triazol-2-yl]-pyrrolidin-1-yl
methanone"
      },
      {
        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-(6-methoxynaphthalen-2-yl)-1,2,3-triazol-2-yl]-pyrrolid
in-1-yl-methanone"
      },
      {
        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-(6-methoxy-2-naphthyl)triazol-2-yl]-pyrrolidino-methano
ne"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "InChI=1S/C18H18N4O2/c1-24-16-7-6-13-10-15(5-4-14(13)11-16)
17-12-19-22(20-17)18(23)21-8-2-3-9-21/h4-7,10-12H,2-3,8-9H2,1H3"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "SITPMNUWCIMUMC-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 "322.14297583"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "C18H18N4O2"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "322.4"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "COC1=CC2=C(C=C1)C=C(C=C2)C3=NN(N=C3)C(=O)N4CCCC4"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "COC1=CC2=C(C=C1)C=C(C=C2)C3=NN(N=C3)C(=O)N4CCCC4"
      },
      {
        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 { 602, 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 "322.14297583"
      }
    },
    count {
      heavy-atom 24,
      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
    }
  }
}