PC-Compounds ::= {
  {
    id {
      id cid 69593164
    },
    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,
        47,
        48,
        49,
        50
      },
      element {
        o,
        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,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        2,
        2,
        3,
        3,
        3,
        4,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        9,
        9,
        9,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        12,
        13,
        13,
        14,
        15,
        16,
        16,
        16,
        17,
        17,
        17,
        18,
        18,
        19,
        21,
        21,
        21,
        22,
        22,
        22
      },
      aid2 {
        20,
        8,
        14,
        13,
        20,
        44,
        5,
        8,
        23,
        24,
        9,
        25,
        26,
        7,
        10,
        27,
        28,
        11,
        29,
        30,
        12,
        16,
        31,
        32,
        15,
        18,
        17,
        33,
        34,
        20,
        35,
        36,
        14,
        15,
        19,
        37,
        21,
        38,
        39,
        22,
        40,
        41,
        19,
        42,
        43,
        45,
        46,
        47,
        48,
        49,
        50
      },
      order {
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        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,
          47,
          48,
          49,
          50
        },
        conformers {
          {
            x {
              { 52246, 10, -4 },
              { 68231, 10, -4 },
              { 68231, 10, -4 },
              { 52246, 10, -4 },
              { 42358, 10, -4 },
              { 10269, 10, -3 },
              { 111369, 10, -4 },
              { 58481, 10, -4 },
              { 36123, 10, -4 },
              { 94049, 10, -4 },
              { 12001, 10, -3 },
              { 54142, 10, -4 },
              { 76049, 10, -4 },
              { 76049, 10, -4 },
              { 84988, 10, -4 },
              { 26235, 10, -4 },
              { 12869, 10, -3 },
              { 94049, 10, -4 },
              { 84988, 10, -4 },
              { 58481, 10, -4 },
              { 2, 10, 0 },
              { 137331, 10, -4 },
              { 50272, 10, -4 },
              { 57691, 10, -4 },
              { 44333, 10, -4 },
              { 36913, 10, -4 },
              { 106657, 10, -4 },
              { 98686, 10, -4 },
              { 107402, 10, -4 },
              { 115373, 10, -4 },
              { 34149, 10, -4 },
              { 41568, 10, -4 },
              { 123977, 10, -4 },
              { 116007, 10, -4 },
              { 49295, 10, -4 },
              { 49295, 10, -4 },
              { 84917, 10, -4 },
              { 2821, 10, -3 },
              { 2079, 10, -3 },
              { 124723, 10, -4 },
              { 132693, 10, -4 },
              { 99406, 10, -4 },
              { 84917, 10, -4 },
              { 6961, 10, -3 },
              { 15153, 10, -4 },
              { 16134, 10, -4 },
              { 24847, 10, -4 },
              { 140451, 10, -4 },
              { 142688, 10, -4 },
              { 13421, 10, -3 }
            },
            y {
              { 2293, 10, -3 },
              { -5133, 10, -4 },
              { 17337, 10, -4 },
              { -10726, 10, -4 },
              { -9235, 10, -4 },
              { 16344, 10, -4 },
              { 11377, 10, -4 },
              { -2908, 10, -4 },
              { -17054, 10, -4 },
              { 1131, 10, -3 },
              { 1641, 10, -3 },
              { 6102, 10, -4 },
              { 11102, 10, -4 },
              { 1102, 10, -4 },
              { 16449, 10, -4 },
              { -15563, 10, -4 },
              { 11444, 10, -4 },
              { 894, 10, -4 },
              { -4244, 10, -4 },
              { 15112, 10, -4 },
              { -23382, 10, -4 },
              { 16477, 10, -4 },
              { -16603, 10, -4 },
              { -13691, 10, -4 },
              { -3358, 10, -4 },
              { -627, 10, -3 },
              { 21108, 10, -4 },
              { 21078, 10, -4 },
              { 6612, 10, -4 },
              { 6643, 10, -4 },
              { -22931, 10, -4 },
              { -20019, 10, -4 },
              { 21175, 10, -4 },
              { 21144, 10, -4 },
              { 9968, 10, -4 },
              { 2237, 10, -4 },
              { 22648, 10, -4 },
              { -9686, 10, -4 },
              { -12598, 10, -4 },
              { 6679, 10, -4 },
              { 671, 10, -3 },
              { -2227, 10, -4 },
              { -10444, 10, -4 },
              { 23382, 10, -4 },
              { -19516, 10, -4 },
              { -28229, 10, -4 },
              { -27247, 10, -4 },
              { 1112, 10, -3 },
              { 19598, 10, -4 },
              { 21835, 10, -4 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                10,
                10,
                13,
                13,
                14,
                18
              },
              aid2 {
                15,
                18,
                14,
                15,
                19,
                19
              }
            }
          }
        }
      }
    },
    charge 0,
    props {
      {
        urn {
          label "Compound",
          name "Canonicalized",
          datatype uint,
          release "2012.11.26"
        },
        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 { 378, 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 2
      },
      {
        urn {
          label "Count",
          name "Hydrogen Bond Donor",
          datatype uint,
          implementation "E_NHDONORS",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.05.07"
        },
        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 8
      },
      {
        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 '00000371E07B20000000000000000000000000000000000000003000
00000400000000010000001E00100000000C0881980032C082C00000A803257254008200002102
00088801307488086032C09191942008609400C8C8071888C08E08000040000000201000008000
000040000000000000'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 "4,8-dipentyl-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 "2021.05.07"
        },
        value sval "4,8-dipentyl-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 "2021.05.07"
        },
        value sval "4,8-dipentyl-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 "2021.05.07"
        },
        value sval "4,8-dipentyl-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 "2021.05.07"
        },
        value sval "4,8-dipentyl-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 "2021.05.07"
        },
        value sval "4,8-diamyl-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 "2021.05.07"
        },
        value sval "InChI=1S/C19H28N2O/c1-3-5-7-9-15-11-12-17-18(13-15)21-19(2
2)14-16(20-17)10-8-6-4-2/h11-13H,3-10,14H2,1-2H3,(H,21,22)"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "JVXCMXFOQOJTBB-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 { 51, 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 "300.220163521"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "C19H28N2O"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "300.4"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "CCCCCC1=NC2=C(C=C(C=C2)CCCCC)NC(=O)C1"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "CCCCCC1=NC2=C(C=C(C=C2)CCCCC)NC(=O)C1"
      },
      {
        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 { 415, 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 "300.220163521"
      }
    },
    count {
      heavy-atom 22,
      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
    }
  }
}