PC-Compounds ::= {
  {
    id {
      id cid 56593032
    },
    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
      },
      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,
        c,
        c,
        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,
        3,
        3,
        3,
        4,
        4,
        4,
        5,
        6,
        7,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        10,
        10,
        11,
        11,
        11,
        13,
        14,
        14,
        15,
        15,
        16,
        17,
        17,
        18,
        18,
        19,
        19,
        20,
        20,
        21,
        21,
        22,
        22,
        23,
        23,
        24,
        24,
        25,
        26
      },
      aid2 {
        11,
        40,
        12,
        9,
        10,
        12,
        5,
        6,
        12,
        13,
        16,
        8,
        9,
        27,
        28,
        10,
        29,
        30,
        31,
        32,
        33,
        34,
        13,
        14,
        15,
        16,
        17,
        19,
        18,
        20,
        35,
        21,
        36,
        22,
        37,
        23,
        38,
        24,
        39,
        25,
        41,
        26,
        42,
        25,
        43,
        26,
        44,
        45,
        46
      },
      order {
        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,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        double,
        single,
        double,
        single,
        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,
          43,
          44,
          45,
          46
        },
        conformers {
          {
            x {
              { 30823, 10, -4 },
              { 2, 10, 0 },
              { 34013, 10, -4 },
              { 35823, 10, -4 },
              { 32733, 10, -4 },
              { 45823, 10, -4 },
              { 44839, 10, -4 },
              { 35704, 10, -4 },
              { 43794, 10, -4 },
              { 29013, 10, -4 },
              { 40823, 10, -4 },
              { 29945, 10, -4 },
              { 40823, 10, -4 },
              { 40823, 10, -4 },
              { 50823, 10, -4 },
              { 48913, 10, -4 },
              { 32163, 10, -4 },
              { 55823, 10, -4 },
              { 49483, 10, -4 },
              { 55823, 10, -4 },
              { 32163, 10, -4 },
              { 65823, 10, -4 },
              { 49483, 10, -4 },
              { 65823, 10, -4 },
              { 40823, 10, -4 },
              { 70823, 10, -4 },
              { 50904, 10, -4 },
              { 46755, 10, -4 },
              { 38804, 10, -4 },
              { 30688, 10, -4 },
              { 44442, 10, -4 },
              { 49994, 10, -4 },
              { 24864, 10, -4 },
              { 23997, 10, -4 },
              { 5481, 10, -3 },
              { 26794, 10, -4 },
              { 52723, 10, -4 },
              { 54853, 10, -4 },
              { 52723, 10, -4 },
              { 27723, 10, -4 },
              { 26794, 10, -4 },
              { 68923, 10, -4 },
              { 54853, 10, -4 },
              { 68923, 10, -4 },
              { 40823, 10, -4 },
              { 77023, 10, -4 }
            },
            y {
              { -14353, 10, -4 },
              { 1808, 10, -3 },
              { 28261, 10, -4 },
              { 11036, 10, -4 },
              { 1525, 10, -4 },
              { 11036, 10, -4 },
              { 40286, 10, -4 },
              { 44353, 10, -4 },
              { 3034, 10, -3 },
              { 36921, 10, -4 },
              { -14353, 10, -4 },
              { 19126, 10, -4 },
              { -4353, 10, -4 },
              { -24353, 10, -4 },
              { -14353, 10, -4 },
              { 1525, 10, -4 },
              { -29353, 10, -4 },
              { -5693, 10, -4 },
              { -29353, 10, -4 },
              { -23013, 10, -4 },
              { -39353, 10, -4 },
              { -5693, 10, -4 },
              { -39353, 10, -4 },
              { -23013, 10, -4 },
              { -44353, 10, -4 },
              { -14353, 10, -4 },
              { 38996, 10, -4 },
              { 46182, 10, -4 },
              { 49722, 10, -4 },
              { 47997, 10, -4 },
              { 24174, 10, -4 },
              { 3034, 10, -3 },
              { 41529, 10, -4 },
              { 33277, 10, -4 },
              { -391, 10, -4 },
              { -26253, 10, -4 },
              { -323, 10, -4 },
              { -26253, 10, -4 },
              { -28382, 10, -4 },
              { -8984, 10, -4 },
              { -42453, 10, -4 },
              { -323, 10, -4 },
              { -42453, 10, -4 },
              { -28382, 10, -4 },
              { -50553, 10, -4 },
              { -14353, 10, -4 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                4,
                4,
                5,
                6,
                13,
                14,
                14,
                15,
                15,
                17,
                18,
                19,
                20,
                21,
                22,
                23,
                24
              },
              aid2 {
                5,
                6,
                13,
                16,
                16,
                17,
                19,
                18,
                20,
                21,
                22,
                23,
                24,
                25,
                26,
                25,
                26
              }
            }
          }
        }
      }
    },
    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 { 464, 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 4
      },
      {
        urn {
          label "Count",
          name "Hydrogen Bond Donor",
          datatype uint,
          implementation "E_NHDONORS",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.10.14"
        },
        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 "2021.10.14"
        },
        value ival 3
      },
      {
        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 '00000371E07BB000000000000000000000000000000162C000003060
0000000000000001D000001E00080800000C4CC19E043D8093000200AA03346750041204042092
001E98003878888A662280911184700026CE0388D80790C0E00E80000000000000000000000000
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 "[4-[hydroxy(diphenyl)methyl]triazol-2-yl]-pyrrolidin-1-yl-
methanone"
      },
      {
        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 "[4-[hydroxy(diphenyl)methyl]-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 "2021.10.14"
        },
        value sval "[4-[hydroxy(diphenyl)methyl]triazol-2-yl]-pyrrolidin-1-ylm
ethanone"
      },
      {
        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 "[4-[hydroxy(diphenyl)methyl]triazol-2-yl]-pyrrolidin-1-ylm
ethanone"
      },
      {
        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 "[4-[oxidanyl(diphenyl)methyl]-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 "2021.10.14"
        },
        value sval "[4-[hydroxy(diphenyl)methyl]triazol-2-yl]-pyrrolidino-meth
anone"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "InChI=1S/C20H20N4O2/c25-19(23-13-7-8-14-23)24-21-15-18(22-
24)20(26,16-9-3-1-4-10-16)17-11-5-2-6-12-17/h1-6,9-12,15,26H,7-8,13-14H2"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "REAFHLRFEYNRPD-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 { 3, 10, 0 }
      },
      {
        urn {
          label "Mass",
          name "Exact",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "348.15862589"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "C20H20N4O2"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "348.4"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "C1CCN(C1)C(=O)N2N=CC(=N2)C(C3=CC=CC=C3)(C4=CC=CC=C4)O"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "C1CCN(C1)C(=O)N2N=CC(=N2)C(C3=CC=CC=C3)(C4=CC=CC=C4)O"
      },
      {
        urn {
          label "Topological",
          name "Polar Surface Area",
          datatype double,
          implementation "E_TPSA",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.10.14"
        },
        value fval { 712, 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 "348.15862589"
      }
    },
    count {
      heavy-atom 26,
      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
    }
  }
}