PC-Compounds ::= {
  {
    id {
      id cid 11245456
    },
    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
      },
      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,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        2,
        2,
        2,
        3,
        4,
        4,
        4,
        5,
        6,
        7,
        7,
        8,
        9,
        9,
        10,
        10,
        11,
        11,
        12,
        12,
        13,
        14,
        14,
        15,
        15,
        16,
        16,
        17,
        17,
        18,
        18,
        19,
        19,
        20,
        20,
        21,
        22,
        22,
        23,
        24,
        24,
        25,
        25,
        26,
        26,
        27
      },
      aid2 {
        13,
        3,
        6,
        9,
        7,
        6,
        13,
        30,
        28,
        8,
        8,
        10,
        29,
        11,
        12,
        14,
        15,
        17,
        31,
        18,
        32,
        16,
        19,
        33,
        20,
        34,
        22,
        24,
        21,
        35,
        21,
        36,
        23,
        37,
        23,
        38,
        39,
        25,
        40,
        41,
        26,
        42,
        27,
        28,
        27,
        43,
        44
      },
      order {
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        triple,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        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
        },
        conformers {
          {
            x {
              { 3732, 10, -3 },
              { 62731, 10, -4 },
              { 59641, 10, -4 },
              { 54641, 10, -4 },
              { 2, 10, 0 },
              { 54641, 10, -4 },
              { 49641, 10, -4 },
              { 46551, 10, -4 },
              { 72242, 10, -4 },
              { 43763, 10, -4 },
              { 79673, 10, -4 },
              { 74321, 10, -4 },
              { 45981, 10, -4 },
              { 33818, 10, -4 },
              { 4783, 10, -3 },
              { 45981, 10, -4 },
              { 89184, 10, -4 },
              { 83831, 10, -4 },
              { 2794, 10, -3 },
              { 41953, 10, -4 },
              { 91263, 10, -4 },
              { 3732, 10, -3 },
              { 32008, 10, -4 },
              { 54641, 10, -4 },
              { 3732, 10, -3 },
              { 54641, 10, -4 },
              { 45981, 10, -4 },
              { 2866, 10, -3 },
              { 40654, 10, -4 },
              { 6001, 10, -3 },
              { 78384, 10, -4 },
              { 69713, 10, -4 },
              { 31296, 10, -4 },
              { 53997, 10, -4 },
              { 93791, 10, -4 },
              { 8512, 10, -3 },
              { 21774, 10, -4 },
              { 44474, 10, -4 },
              { 97159, 10, -4 },
              { 31951, 10, -4 },
              { 28363, 10, -4 },
              { 6001, 10, -3 },
              { 6001, 10, -3 },
              { 45981, 10, -4 }
            },
            y {
              { -5352, 10, -4 },
              { 10526, 10, -4 },
              { 20036, 10, -4 },
              { -5352, 10, -4 },
              { -45352, 10, -4 },
              { 4648, 10, -4 },
              { 20036, 10, -4 },
              { 10526, 10, -4 },
              { 7436, 10, -4 },
              { 28126, 10, -4 },
              { 14127, 10, -4 },
              { -2346, 10, -4 },
              { -10352, 10, -4 },
              { 27081, 10, -4 },
              { 37262, 10, -4 },
              { -20352, 10, -4 },
              { 11037, 10, -4 },
              { -5436, 10, -4 },
              { 35171, 10, -4 },
              { 45352, 10, -4 },
              { 1255, 10, -4 },
              { -25352, 10, -4 },
              { 44307, 10, -4 },
              { -25352, 10, -4 },
              { -35352, 10, -4 },
              { -35352, 10, -4 },
              { -40352, 10, -4 },
              { -40352, 10, -4 },
              { 861, 10, -3 },
              { -8452, 10, -4 },
              { 20191, 10, -4 },
              { -6495, 10, -4 },
              { 21417, 10, -4 },
              { 3791, 10, -3 },
              { 15185, 10, -4 },
              { -11501, 10, -4 },
              { 34523, 10, -4 },
              { 51016, 10, -4 },
              { -661, 10, -4 },
              { -22252, 10, -4 },
              { 49323, 10, -4 },
              { -22252, 10, -4 },
              { -38452, 10, -4 },
              { -46552, 10, -4 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                2,
                2,
                3,
                6,
                7,
                9,
                9,
                10,
                10,
                11,
                12,
                14,
                15,
                16,
                16,
                17,
                18,
                19,
                20,
                22,
                24,
                25,
                26
              },
              aid2 {
                3,
                6,
                7,
                8,
                8,
                11,
                12,
                14,
                15,
                17,
                18,
                19,
                20,
                22,
                24,
                21,
                21,
                23,
                23,
                25,
                26,
                27,
                27
              }
            }
          }
        }
      }
    },
    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 { 572, 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 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 4
      },
      {
        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 '00000371E07BA0000000000000000000000000000001600000003060
C000000000000001D400001E00180000000C08819E0031F092C80000BA0727727400B204232502
001D98213064D888A0F2C0DDD184A508789D02C8C9AF1888C08E00000200000000000000040000
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 "3-cyano-N-(2,5-diphenylpyrazol-3-yl)benzamide"
      },
      {
        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 "3-cyano-N-(2,5-diphenyl-3-pyrazolyl)benzamide"
      },
      {
        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 "3-cyano-<I>N</I>-(2,5-diphenylpyrazol-3-yl)benzamide"
      },
      {
        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 "3-cyano-N-(2,5-diphenylpyrazol-3-yl)benzamide"
      },
      {
        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 "3-cyano-N-(2,5-diphenylpyrazol-3-yl)benzamide"
      },
      {
        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 "3-cyano-N-(2,5-diphenylpyrazol-3-yl)benzamide"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "InChI=1S/C23H16N4O/c24-16-17-8-7-11-19(14-17)23(28)25-22-1
5-21(18-9-3-1-4-10-18)26-27(22)20-12-5-2-6-13-20/h1-15H,(H,25,28)"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "BKUIZWILNWHFHD-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 { 44, 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 "364.13241115"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "C23H16N4O"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "364.4"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "C1=CC=C(C=C1)C2=NN(C(=C2)NC(=O)C3=CC=CC(=C3)C#N)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 "C1=CC=C(C=C1)C2=NN(C(=C2)NC(=O)C3=CC=CC(=C3)C#N)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 { 707, 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 "364.13241115"
      }
    },
    count {
      heavy-atom 28,
      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
    }
  }
}