PC-Compounds ::= {
  {
    id {
      id cid 656250
    },
    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,
        51
      },
      element {
        o,
        o,
        o,
        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,
        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,
        3,
        3,
        4,
        5,
        5,
        5,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        10,
        11,
        11,
        11,
        12,
        13,
        13,
        13,
        14,
        14,
        15,
        15,
        17,
        17,
        18,
        20,
        20,
        21,
        21,
        22,
        22,
        23,
        23,
        24,
        24,
        25,
        26,
        26,
        26,
        28,
        28,
        28,
        29,
        29,
        29
      },
      aid2 {
        16,
        19,
        27,
        28,
        27,
        9,
        10,
        11,
        10,
        12,
        16,
        20,
        38,
        19,
        26,
        40,
        12,
        14,
        13,
        16,
        30,
        31,
        15,
        19,
        32,
        33,
        17,
        34,
        18,
        35,
        18,
        36,
        37,
        21,
        22,
        23,
        39,
        24,
        41,
        25,
        27,
        25,
        42,
        43,
        44,
        45,
        46,
        29,
        47,
        48,
        49,
        50,
        51
      },
      order {
        double,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        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,
          51
        },
        conformers {
          {
            x {
              { 66353, 10, -4 },
              { 62619, 10, -4 },
              { 105493, 10, -4 },
              { 92601, 10, -4 },
              { 46783, 10, -4 },
              { 46783, 10, -4 },
              { 62781, 10, -4 },
              { 77619, 10, -4 },
              { 3732, 10, -3 },
              { 52619, 10, -4 },
              { 49889, 10, -4 },
              { 3732, 10, -3 },
              { 62619, 10, -4 },
              { 2866, 10, -3 },
              { 2866, 10, -3 },
              { 59674, 10, -4 },
              { 2, 10, 0 },
              { 2, 10, 0 },
              { 67619, 10, -4 },
              { 72566, 10, -4 },
              { 79244, 10, -4 },
              { 75673, 10, -4 },
              { 8903, 10, -3 },
              { 85458, 10, -4 },
              { 92136, 10, -4 },
              { 82619, 10, -4 },
              { 95708, 10, -4 },
              { 112171, 10, -4 },
              { 121957, 10, -4 },
              { 49684, 10, -4 },
              { 43751, 10, -4 },
              { 68445, 10, -4 },
              { 61542, 10, -4 },
              { 2866, 10, -3 },
              { 2866, 10, -3 },
              { 14631, 10, -4 },
              { 14631, 10, -4 },
              { 5864, 10, -3 },
              { 77318, 10, -4 },
              { 80719, 10, -4 },
              { 71532, 10, -4 },
              { 87384, 10, -4 },
              { 98203, 10, -4 },
              { 77249, 10, -4 },
              { 85719, 10, -4 },
              { 87988, 10, -4 },
              { 106908, 10, -4 },
              { 114484, 10, -4 },
              { 123235, 10, -4 },
              { 128023, 10, -4 },
              { 120678, 10, -4 }
            },
            y {
              { -543, 10, -4 },
              { -30035, 10, -4 },
              { 7706, 10, -4 },
              { -3861, 10, -4 },
              { -4667, 10, -4 },
              { -20762, 10, -4 },
              { 16405, 10, -4 },
              { -21375, 10, -4 },
              { -7714, 10, -4 },
              { -12714, 10, -4 },
              { 4838, 10, -4 },
              { -17714, 10, -4 },
              { -12714, 10, -4 },
              { -2714, 10, -4 },
              { -22715, 10, -4 },
              { 69, 10, -2 },
              { -7714, 10, -4 },
              { -17714, 10, -4 },
              { -21375, 10, -4 },
              { 18468, 10, -4 },
              { 11025, 10, -4 },
              { 27973, 10, -4 },
              { 13087, 10, -4 },
              { 30035, 10, -4 },
              { 22592, 10, -4 },
              { -30035, 10, -4 },
              { 5644, 10, -4 },
              { 263, 10, -4 },
              { 2325, 10, -4 },
              { 11035, 10, -4 },
              { 5712, 10, -4 },
              { -10594, 10, -4 },
              { -6609, 10, -4 },
              { 3486, 10, -4 },
              { -28914, 10, -4 },
              { -4614, 10, -4 },
              { -20814, 10, -4 },
              { 2102, 10, -3 },
              { 5131, 10, -4 },
              { -16005, 10, -4 },
              { 32588, 10, -4 },
              { 35928, 10, -4 },
              { 2387, 10, -3 },
              { -33135, 10, -4 },
              { -35404, 10, -4 },
              { -26935, 10, -4 },
              { -3013, 10, -4 },
              { -549, 10, -3 },
              { -3742, 10, -4 },
              { 3604, 10, -4 },
              { 8392, 10, -4 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                5,
                5,
                6,
                6,
                9,
                9,
                12,
                14,
                15,
                17,
                20,
                20,
                21,
                22,
                23,
                24
              },
              aid2 {
                9,
                10,
                10,
                12,
                12,
                14,
                15,
                17,
                18,
                18,
                21,
                22,
                23,
                24,
                25,
                25
              }
            }
          }
        }
      }
    },
    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 { 599, 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 5
      },
      {
        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 2
      },
      {
        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 '00000371E07BB8000000000000000000000000000001600000003060
0000000000005801F400001E00100000000C08E19F0633D8B7CC1400A80327F27C0082802D2512
A009D8A1B87CD8886EBAC0FDB99631086CD603C8E9A7BCC8208E00000040000000200000008000
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 "ethyl
 3-[[2-[2-[2-(methylamino)-2-oxo-ethyl]benzimidazol-1-yl]acetyl]amino]benzoate"
      },
      {
        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 "3-[[2-[2-[2-(methylamino)-2-oxoethyl]-1-benzimidazolyl]-1-
oxoethyl]amino]benzoic acid ethyl ester"
      },
      {
        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 "ethyl
 3-[[2-[2-[2-(methylamino)-2-oxoethyl]benzimidazol-1-yl]acetyl]amino]benzoate"
      },
      {
        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 "ethyl
 3-[[2-[2-[2-(methylamino)-2-oxoethyl]benzimidazol-1-yl]acetyl]amino]benzoate"
      },
      {
        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 "ethyl
 3-[2-[2-[2-(methylamino)-2-oxidanylidene-ethyl]benzimidazol-1-yl]ethanoylamin
o]benzoate"
      },
      {
        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 "3-[[2-[2-[2-keto-2-(methylamino)ethyl]benzimidazol-1-yl]ac
etyl]amino]benzoic acid ethyl ester"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "InChI=1S/C21H22N4O4/c1-3-29-21(28)14-7-6-8-15(11-14)23-20(
27)13-25-17-10-5-4-9-16(17)24-18(25)12-19(26)22-2/h4-11H,3,12-13H2,1-2H3,(H,22
,26)(H,23,27)"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "OJADJSOQXJNTOC-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 { 19, 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 "394.16410520"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "C21H22N4O4"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "394.4"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "CCOC(=O)C1=CC(=CC=C1)NC(=O)CN2C3=CC=CC=C3N=C2CC(=O)NC"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "CCOC(=O)C1=CC(=CC=C1)NC(=O)CN2C3=CC=CC=C3N=C2CC(=O)NC"
      },
      {
        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 { 102, 10, 0 }
      },
      {
        urn {
          label "Weight",
          name "MonoIsotopic",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "394.16410520"
      }
    },
    count {
      heavy-atom 29,
      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
    }
  }
}