PC-Compounds ::= {
  {
    id {
      id cid 44434259
    },
    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,
        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,
        3,
        4,
        4,
        4,
        4,
        5,
        6,
        6,
        7,
        8,
        8,
        10,
        10,
        11,
        11,
        12,
        12,
        13,
        14,
        14,
        15,
        15,
        16,
        16,
        17,
        17,
        18,
        19,
        20,
        20,
        20,
        22,
        22,
        23,
        23,
        24,
        24,
        25,
        25,
        26
      },
      aid2 {
        9,
        6,
        9,
        29,
        5,
        7,
        5,
        9,
        27,
        28,
        8,
        7,
        10,
        11,
        14,
        15,
        12,
        30,
        13,
        31,
        13,
        19,
        32,
        16,
        33,
        17,
        34,
        18,
        35,
        18,
        36,
        37,
        21,
        21,
        22,
        23,
        24,
        38,
        25,
        39,
        26,
        40,
        26,
        41,
        42
      },
      order {
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        triple,
        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 {
              { 36123, 10, -4 },
              { 52107, 10, -4 },
              { 52107, 10, -4 },
              { 38019, 10, -4 },
              { 42358, 10, -4 },
              { 59926, 10, -4 },
              { 59926, 10, -4 },
              { 36123, 10, -4 },
              { 42358, 10, -4 },
              { 68865, 10, -4 },
              { 68865, 10, -4 },
              { 77926, 10, -4 },
              { 77926, 10, -4 },
              { 26235, 10, -4 },
              { 39777, 10, -4 },
              { 2, 10, 0 },
              { 33542, 10, -4 },
              { 23653, 10, -4 },
              { 86567, 10, -4 },
              { 103849, 10, -4 },
              { 95208, 10, -4 },
              { 112528, 10, -4 },
              { 10381, 10, -3 },
              { 121169, 10, -4 },
              { 112451, 10, -4 },
              { 12113, 10, -3 },
              { 33172, 10, -4 },
              { 33172, 10, -4 },
              { 53487, 10, -4 },
              { 68793, 10, -4 },
              { 68793, 10, -4 },
              { 83283, 10, -4 },
              { 2397, 10, -3 },
              { 45907, 10, -4 },
              { 13869, 10, -4 },
              { 35807, 10, -4 },
              { 19788, 10, -4 },
              { 112552, 10, -4 },
              { 98429, 10, -4 },
              { 12655, 10, -3 },
              { 112427, 10, -4 },
              { 126488, 10, -4 }
            },
            y {
              { 16135, 10, -4 },
              { 10542, 10, -4 },
              { -11928, 10, -4 },
              { -693, 10, -4 },
              { -9703, 10, -4 },
              { 4307, 10, -4 },
              { -5693, 10, -4 },
              { -17521, 10, -4 },
              { 8316, 10, -4 },
              { 9653, 10, -4 },
              { -1104, 10, -3 },
              { 4515, 10, -4 },
              { -5901, 10, -4 },
              { -16031, 10, -4 },
              { -2683, 10, -3 },
              { -23849, 10, -4 },
              { -34648, 10, -4 },
              { -33158, 10, -4 },
              { 9548, 10, -4 },
              { 19615, 10, -4 },
              { 14582, 10, -4 },
              { 14648, 10, -4 },
              { 29615, 10, -4 },
              { 19682, 10, -4 },
              { 34648, 10, -4 },
              { 29682, 10, -4 },
              { 3172, 10, -4 },
              { -4559, 10, -4 },
              { 16586, 10, -4 },
              { 15853, 10, -4 },
              { -17239, 10, -4 },
              { -9022, 10, -4 },
              { -10259, 10, -4 },
              { -27754, 10, -4 },
              { -22925, 10, -4 },
              { -4042, 10, -3 },
              { -38005, 10, -4 },
              { 8448, 10, -4 },
              { 32694, 10, -4 },
              { 16602, 10, -4 },
              { 40848, 10, -4 },
              { 32802, 10, -4 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                6,
                6,
                7,
                8,
                8,
                10,
                11,
                12,
                14,
                15,
                16,
                17,
                20,
                20,
                22,
                23,
                24,
                25
              },
              aid2 {
                7,
                10,
                11,
                14,
                15,
                12,
                13,
                13,
                16,
                17,
                18,
                18,
                22,
                23,
                24,
                25,
                26,
                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 { 598, 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 2
      },
      {
        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 '00000371E07B20000000000000000000000000000000000000003060
C0000400000000015000001E00100000000C0881980030C082C00000E813257254088200002102
000888013074980860B2C09191942008609400C8C8071888808E08000040000000201000008000
000040000000000000'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-phenyl-8-(2-phenylethynyl)-1,3-dihydro-1,5-benzodiazepin
-2-one"
      },
      {
        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-phenyl-8-(2-phenylethynyl)-1,3-dihydro-1,5-benzodiazepin
-2-one"
      },
      {
        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-phenyl-8-(2-phenylethynyl)-1,3-dihydro-1,5-benzodiazepin
-2-one"
      },
      {
        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-phenyl-8-(2-phenylethynyl)-1,3-dihydro-1,5-benzodiazepin
-2-one"
      },
      {
        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-phenyl-8-(2-phenylethynyl)-1,3-dihydro-1,5-benzodiazepin
-2-one"
      },
      {
        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-phenyl-8-(2-phenylethynyl)-1,3-dihydro-1,5-benzodiazepin
-2-one"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "InChI=1S/C23H16N2O/c26-23-16-21(19-9-5-2-6-10-19)24-20-14-
13-18(15-22(20)25-23)12-11-17-7-3-1-4-8-17/h1-10,13-15H,16H2,(H,25,26)"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "QWNFPSHQDQDJLX-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 "336.126263138"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "C23H16N2O"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "336.4"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "C1C(=NC2=C(C=C(C=C2)C#CC3=CC=CC=C3)NC1=O)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 "C1C(=NC2=C(C=C(C=C2)C#CC3=CC=CC=C3)NC1=O)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 { 415, 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 "336.126263138"
      }
    },
    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
    }
  }
}