PC-Compounds ::= {
  {
    id {
      id cid 56593029
    },
    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,
        n,
        n,
        n,
        n,
        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
      }
    },
    bonds {
      aid1 {
        1,
        2,
        2,
        2,
        3,
        3,
        3,
        4,
        5,
        6,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        9,
        9,
        11,
        11,
        12,
        12,
        13,
        14,
        14,
        14,
        15,
        15,
        16,
        16,
        17,
        18,
        19,
        19,
        20,
        20,
        21,
        21,
        22,
        22,
        23,
        23,
        24
      },
      aid2 {
        10,
        8,
        9,
        10,
        4,
        5,
        10,
        11,
        13,
        7,
        8,
        25,
        26,
        9,
        27,
        28,
        29,
        30,
        31,
        32,
        12,
        13,
        15,
        16,
        33,
        17,
        18,
        19,
        17,
        34,
        18,
        35,
        36,
        37,
        20,
        21,
        22,
        38,
        23,
        39,
        24,
        40,
        24,
        41,
        42
      },
      order {
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        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 {
              { 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 },
              { 29945, 10, -4 },
              { 40823, 10, -4 },
              { 40823, 10, -4 },
              { 48913, 10, -4 },
              { 40823, 10, -4 },
              { 32163, 10, -4 },
              { 49483, 10, -4 },
              { 32163, 10, -4 },
              { 49483, 10, -4 },
              { 40823, 10, -4 },
              { 32163, 10, -4 },
              { 49483, 10, -4 },
              { 32163, 10, -4 },
              { 49483, 10, -4 },
              { 40823, 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 },
              { 54853, 10, -4 },
              { 26794, 10, -4 },
              { 54853, 10, -4 },
              { 26794, 10, -4 },
              { 54853, 10, -4 },
              { 26794, 10, -4 },
              { 54853, 10, -4 },
              { 40823, 10, -4 }
            },
            y {
              { 2808, 10, -3 },
              { 38261, 10, -4 },
              { 21035, 10, -4 },
              { 11525, 10, -4 },
              { 21035, 10, -4 },
              { 50286, 10, -4 },
              { 54353, 10, -4 },
              { 4034, 10, -3 },
              { 46921, 10, -4 },
              { 29126, 10, -4 },
              { 5647, 10, -4 },
              { -4353, 10, -4 },
              { 11525, 10, -4 },
              { -24353, 10, -4 },
              { -9353, 10, -4 },
              { -9353, 10, -4 },
              { -19353, 10, -4 },
              { -19353, 10, -4 },
              { -34353, 10, -4 },
              { -39353, 10, -4 },
              { -39353, 10, -4 },
              { -49353, 10, -4 },
              { -49353, 10, -4 },
              { -54353, 10, -4 },
              { 48996, 10, -4 },
              { 56182, 10, -4 },
              { 59722, 10, -4 },
              { 57997, 10, -4 },
              { 34174, 10, -4 },
              { 4034, 10, -3 },
              { 51529, 10, -4 },
              { 43277, 10, -4 },
              { 9609, 10, -4 },
              { -6253, 10, -4 },
              { -6253, 10, -4 },
              { -22453, 10, -4 },
              { -22453, 10, -4 },
              { -36253, 10, -4 },
              { -36253, 10, -4 },
              { -52453, 10, -4 },
              { -52453, 10, -4 },
              { -60553, 10, -4 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                3,
                3,
                4,
                5,
                11,
                12,
                12,
                14,
                14,
                15,
                16,
                19,
                19,
                20,
                21,
                22,
                23
              },
              aid2 {
                4,
                5,
                11,
                13,
                13,
                15,
                16,
                17,
                18,
                17,
                18,
                20,
                21,
                22,
                23,
                24,
                24
              }
            }
          }
        }
      }
    },
    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 { 423, 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 3
      },
      {
        urn {
          label "Count",
          name "Hydrogen Bond Donor",
          datatype uint,
          implementation "E_NHDONORS",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.10.14"
        },
        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 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 "2021.10.14"
        },
        value binary '00000371E07BA000000000000000000000000000000162C000003060
0000000000000001D000001E00080000000C08C11E043D8093000000AA03346750009204042092
001E98203874988860A2809111842000608E0288C8071080C00EC0000000000000008000000000
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-(4-phenylphenyl)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-(4-phenylphenyl)-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-(4-phenylphenyl)triazol-2-yl]-pyrrolidin-1-ylmethanone"
      },
      {
        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-(4-phenylphenyl)triazol-2-yl]-pyrrolidin-1-ylmethanone"
      },
      {
        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-(4-phenylphenyl)-1,2,3-triazol-2-yl]-pyrrolidin-1-yl-me
thanone"
      },
      {
        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-(4-phenylphenyl)triazol-2-yl]-pyrrolidino-methanone"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "InChI=1S/C19H18N4O/c24-19(22-12-4-5-13-22)23-20-14-18(21-2
3)17-10-8-16(9-11-17)15-6-2-1-3-7-15/h1-3,6-11,14H,4-5,12-13H2"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "UKVJRODNCZDEBC-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 { 39, 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 "318.14806121"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "C19H18N4O"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "318.4"
      },
      {
        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)C3=CC=C(C=C3)C4=CC=CC=C4"
      },
      {
        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)C3=CC=C(C=C3)C4=CC=CC=C4"
      },
      {
        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 { 51, 10, 0 }
      },
      {
        urn {
          label "Weight",
          name "MonoIsotopic",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "318.14806121"
      }
    },
    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
    }
  }
}