PC-Compounds ::= {
  {
    id {
      id cid 6829806
    },
    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
      },
      element {
        o,
        n,
        n,
        n,
        n,
        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,
        6,
        7,
        9,
        9,
        10,
        10,
        11,
        11,
        12,
        12,
        12,
        13,
        13,
        14,
        14,
        15,
        15,
        16,
        16,
        17,
        17,
        17,
        18,
        18,
        19,
        19,
        20,
        20,
        21,
        22
      },
      aid2 {
        8,
        3,
        8,
        9,
        7,
        5,
        10,
        28,
        6,
        7,
        8,
        12,
        13,
        14,
        11,
        15,
        16,
        17,
        23,
        24,
        25,
        18,
        26,
        19,
        27,
        20,
        29,
        21,
        30,
        31,
        32,
        33,
        22,
        34,
        22,
        35,
        21,
        36,
        37,
        38
      },
      order {
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single
      }
    },
    stereo {
      planar {
        left 5,
        ltop -1,
        lbottom 4,
        right 6,
        rtop 7,
        rbottom 8,
        parity any,
        type planar
      }
    },
    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
        },
        conformers {
          {
            x {
              { 63582, 10, -4 },
              { 50981, 10, -4 },
              { 40981, 10, -4 },
              { 3732, 10, -3 },
              { 45981, 10, -4 },
              { 45981, 10, -4 },
              { 37891, 10, -4 },
              { 54071, 10, -4 },
              { 56859, 10, -4 },
              { 3732, 10, -3 },
              { 2866, 10, -3 },
              { 2838, 10, -3 },
              { 66804, 10, -4 },
              { 52791, 10, -4 },
              { 45981, 10, -4 },
              { 2866, 10, -3 },
              { 2, 10, 0 },
              { 72682, 10, -4 },
              { 58669, 10, -4 },
              { 45981, 10, -4 },
              { 3732, 10, -3 },
              { 68614, 10, -4 },
              { 26464, 10, -4 },
              { 22484, 10, -4 },
              { 30296, 10, -4 },
              { 69326, 10, -4 },
              { 46625, 10, -4 },
              { 31951, 10, -4 },
              { 5135, 10, -3 },
              { 23291, 10, -4 },
              { 231, 10, -2 },
              { 14631, 10, -4 },
              { 169, 10, -2 },
              { 78848, 10, -4 },
              { 56147, 10, -4 },
              { 5135, 10, -3 },
              { 3732, 10, -3 },
              { 72259, 10, -4 }
            },
            y {
              { 4936, 10, -4 },
              { 17536, 10, -4 },
              { 17536, 10, -4 },
              { -12852, 10, -4 },
              { -7852, 10, -4 },
              { 2148, 10, -4 },
              { 8026, 10, -4 },
              { 8026, 10, -4 },
              { 25626, 10, -4 },
              { -22852, 10, -4 },
              { -27852, 10, -4 },
              { 4936, 10, -4 },
              { 24581, 10, -4 },
              { 34762, 10, -4 },
              { -27852, 10, -4 },
              { -37852, 10, -4 },
              { -22852, 10, -4 },
              { 32671, 10, -4 },
              { 42852, 10, -4 },
              { -37852, 10, -4 },
              { -42852, 10, -4 },
              { 41807, 10, -4 },
              { 10832, 10, -4 },
              { 302, 10, -3 },
              { -961, 10, -4 },
              { 18917, 10, -4 },
              { 3541, 10, -3 },
              { -9752, 10, -4 },
              { -24752, 10, -4 },
              { -40952, 10, -4 },
              { -17483, 10, -4 },
              { -19752, 10, -4 },
              { -28222, 10, -4 },
              { 32023, 10, -4 },
              { 48516, 10, -4 },
              { -40952, 10, -4 },
              { -49052, 10, -4 },
              { 46823, 10, -4 }
            },
            style {
              annotation {
                crossed,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                5,
                9,
                9,
                10,
                10,
                11,
                13,
                14,
                15,
                16,
                18,
                19,
                20
              },
              aid2 {
                6,
                13,
                14,
                11,
                15,
                16,
                18,
                19,
                20,
                21,
                22,
                22,
                21
              }
            }
          }
        }
      }
    },
    charge 0,
    props {
      {
        urn {
          label "Compound",
          name "Canonicalized",
          datatype uint,
          release "2011.04.04"
        },
        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 { 479, 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 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 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 "2021.05.07"
        },
        value binary '00000371E07BA0000000000000000000000000000001000000003060
00000000000000014000001E00180000000C0881980032C082620000A803257250009204002102
001A8801306488082032C09191842008609C00C8C8071080000E00000000000200000000000000
040000000000000000'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 "5-methyl-4-(o-tolylhydrazono)-2-phenyl-pyrazol-3-one"
      },
      {
        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 "5-methyl-4-[(2-methylphenyl)hydrazinylidene]-2-phenyl-3-py
razolone"
      },
      {
        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 "5-methyl-4-[(2-methylphenyl)hydrazinylidene]-2-phenylpyraz
ol-3-one"
      },
      {
        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 "5-methyl-4-[(2-methylphenyl)hydrazinylidene]-2-phenylpyraz
ol-3-one"
      },
      {
        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 "5-methyl-4-[(2-methylphenyl)hydrazinylidene]-2-phenyl-pyra
zol-3-one"
      },
      {
        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 "5-methyl-4-(o-tolylhydrazono)-2-phenyl-2-pyrazolin-3-one"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "InChI=1S/C17H16N4O/c1-12-8-6-7-11-15(12)18-19-16-13(2)20-2
1(17(16)22)14-9-4-3-5-10-14/h3-11,18H,1-2H3"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "MMGLTPWYIIAXAZ-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 { 36, 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 "292.13241115"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "C17H16N4O"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "292.33"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "CC1=CC=CC=C1NN=C2C(=NN(C2=O)C3=CC=CC=C3)C"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "CC1=CC=CC=C1NN=C2C(=NN(C2=O)C3=CC=CC=C3)C"
      },
      {
        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 { 571, 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 "292.13241115"
      }
    },
    count {
      heavy-atom 22,
      atom-chiral 0,
      atom-chiral-def 0,
      atom-chiral-undef 0,
      bond-chiral 1,
      bond-chiral-def 0,
      bond-chiral-undef 1,
      isotope-atom 0,
      covalent-unit 1,
      tautomers -1
    }
  }
}