PC-Compounds ::= {
  {
    id {
      id cid 53449955
    },
    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
      },
      element {
        o,
        o,
        o,
        o,
        o,
        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
      },
      charge {
        {
          aid 4,
          value -1
        }
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        3,
        4,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        10,
        11,
        12,
        12,
        12,
        14,
        14,
        15,
        15,
        15,
        16,
        16,
        17,
        17,
        18,
        19,
        19,
        20,
        21,
        21,
        21,
        22,
        22,
        23,
        23,
        25,
        25,
        25,
        26,
        26,
        27,
        27,
        28
      },
      aid2 {
        11,
        21,
        13,
        18,
        24,
        24,
        12,
        13,
        32,
        9,
        18,
        34,
        10,
        11,
        14,
        10,
        13,
        29,
        16,
        15,
        30,
        31,
        17,
        33,
        24,
        35,
        36,
        20,
        37,
        20,
        38,
        19,
        22,
        23,
        39,
        25,
        40,
        41,
        26,
        42,
        27,
        43,
        44,
        45,
        46,
        28,
        47,
        28,
        48,
        49
      },
      order {
        single,
        single,
        double,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      planar {
        left 9,
        ltop 7,
        lbottom 13,
        right 10,
        rtop 8,
        rbottom 29,
        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,
          39,
          40,
          41,
          42,
          43,
          44,
          45,
          46,
          47,
          48,
          49
        },
        conformers {
          {
            x {
              { 3732, 10, -3 },
              { 71962, 10, -4 },
              { 45981, 10, -4 },
              { 115263, 10, -4 },
              { 106603, 10, -4 },
              { 80622, 10, -4 },
              { 63301, 10, -4 },
              { 54641, 10, -4 },
              { 63301, 10, -4 },
              { 54641, 10, -4 },
              { 45981, 10, -4 },
              { 89282, 10, -4 },
              { 71962, 10, -4 },
              { 63301, 10, -4 },
              { 97942, 10, -4 },
              { 45981, 10, -4 },
              { 63301, 10, -4 },
              { 54641, 10, -4 },
              { 54641, 10, -4 },
              { 54641, 10, -4 },
              { 2866, 10, -3 },
              { 45981, 10, -4 },
              { 63301, 10, -4 },
              { 106603, 10, -4 },
              { 2, 10, 0 },
              { 45981, 10, -4 },
              { 63301, 10, -4 },
              { 54641, 10, -4 },
              { 49272, 10, -4 },
              { 85297, 10, -4 },
              { 93267, 10, -4 },
              { 80622, 10, -4 },
              { 68671, 10, -4 },
              { 68671, 10, -4 },
              { 101928, 10, -4 },
              { 93957, 10, -4 },
              { 40611, 10, -4 },
              { 68671, 10, -4 },
              { 54641, 10, -4 },
              { 24675, 10, -4 },
              { 32646, 10, -4 },
              { 40611, 10, -4 },
              { 68671, 10, -4 },
              { 231, 10, -2 },
              { 14631, 10, -4 },
              { 169, 10, -2 },
              { 40611, 10, -4 },
              { 68671, 10, -4 },
              { 54641, 10, -4 }
            },
            y {
              { -2, 10, 0 },
              { -2, 10, 0 },
              { 5, 10, -1 },
              { -5, 10, -1 },
              { -2, 10, 0 },
              { -5, 10, -1 },
              { 5, 10, -1 },
              { -2, 10, 0 },
              { -5, 10, -1 },
              { -1, 10, 0 },
              { -25, 10, -1 },
              { -1, 10, 0 },
              { -1, 10, 0 },
              { -25, 10, -1 },
              { -5, 10, -1 },
              { -35, 10, -1 },
              { -35, 10, -1 },
              { 1, 10, 0 },
              { 2, 10, 0 },
              { -4, 10, 0 },
              { -25, 10, -1 },
              { 25, 10, -1 },
              { 25, 10, -1 },
              { -1, 10, 0 },
              { -2, 10, 0 },
              { 35, 10, -1 },
              { 35, 10, -1 },
              { 4, 10, 0 },
              { -69, 10, -2 },
              { -1475, 10, -3 },
              { -1475, 10, -3 },
              { 12, 10, -2 },
              { -219, 10, -2 },
              { 81, 10, -2 },
              { -251, 10, -4 },
              { -251, 10, -4 },
              { -381, 10, -2 },
              { -381, 10, -2 },
              { -462, 10, -2 },
              { -2975, 10, -3 },
              { -2975, 10, -3 },
              { 219, 10, -2 },
              { 219, 10, -2 },
              { -14631, 10, -4 },
              { -169, 10, -2 },
              { -25369, 10, -4 },
              { 381, 10, -2 },
              { 381, 10, -2 },
              { 462, 10, -2 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                crossed,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                8,
                8,
                9,
                11,
                14,
                16,
                17,
                19,
                19,
                22,
                23,
                26,
                27
              },
              aid2 {
                11,
                14,
                10,
                16,
                17,
                20,
                20,
                22,
                23,
                26,
                27,
                28,
                28
              }
            }
          }
        }
      }
    },
    charge -1,
    props {
      {
        urn {
          label "Compound",
          name "Canonicalized",
          datatype uint,
          release "2011.09.13"
        },
        value ival 1
      },
      {
        urn {
          label "Compound Complexity",
          datatype double,
          implementation "E_COMPLEXITY",
          version "3.4.6.11",
          software "Cactvs",
          source "xemistry.com",
          release "2019.06.18"
        },
        value fval { 564, 10, 0 }
      },
      {
        urn {
          label "Count",
          name "Hydrogen Bond Acceptor",
          datatype uint,
          implementation "E_NHACCEPTORS",
          version "3.4.6.11",
          software "Cactvs",
          source "xemistry.com",
          release "2019.06.18"
        },
        value ival 5
      },
      {
        urn {
          label "Count",
          name "Hydrogen Bond Donor",
          datatype uint,
          implementation "E_NHDONORS",
          version "3.4.6.11",
          software "Cactvs",
          source "xemistry.com",
          release "2019.06.18"
        },
        value ival 2
      },
      {
        urn {
          label "Count",
          name "Rotatable Bond",
          datatype uint,
          implementation "E_NROTBONDS",
          version "3.4.6.11",
          software "Cactvs",
          source "xemistry.com",
          release "2019.06.18"
        },
        value ival 8
      },
      {
        urn {
          label "Fingerprint",
          name "SubStructure Keys",
          datatype fingerprint,
          parameters "extended 2",
          implementation "E_SCREEN",
          version "3.4.6.11",
          software "Cactvs",
          source "xemistry.com",
          release "2019.06.18"
        },
        value binary '00000371E07B38000000000000000000000000000000000000003060
00000000000000014000001E00100000000C0CE19806320E82C00400880225D258008208002422
000888818E0CC80C663A84B53B963928E6D61188A98798C8208E00000000000800000000000000
100000000000000000'H
      },
      {
        urn {
          label "IUPAC Name",
          name "Allowed",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "3-[[2-benzamido-3-(2-ethoxyphenyl)prop-2-enoyl]amino]propa
noate"
      },
      {
        urn {
          label "IUPAC Name",
          name "CAS-like Style",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "3-[[2-benzamido-3-(2-ethoxyphenyl)-1-oxoprop-2-enyl]amino]
propanoate"
      },
      {
        urn {
          label "IUPAC Name",
          name "Markup",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "3-[[2-benzamido-3-(2-ethoxyphenyl)prop-2-enoyl]amino]propa
noate"
      },
      {
        urn {
          label "IUPAC Name",
          name "Preferred",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "3-[[2-benzamido-3-(2-ethoxyphenyl)prop-2-enoyl]amino]propa
noate"
      },
      {
        urn {
          label "IUPAC Name",
          name "Systematic",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "3-[[2-benzamido-3-(2-ethoxyphenyl)prop-2-enoyl]amino]propa
noate"
      },
      {
        urn {
          label "IUPAC Name",
          name "Traditional",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "3-[(2-benzamido-3-o-phenetyl-acryloyl)amino]propionate"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.5",
          software "InChI",
          source "iupac.org",
          release "2019.06.18"
        },
        value sval "InChI=1S/C21H22N2O5/c1-2-28-18-11-7-6-10-16(18)14-17(21(27
)22-13-12-19(24)25)23-20(26)15-8-4-3-5-9-15/h3-11,14H,2,12-13H2,1H3,(H,22,27)(
H,23,26)(H,24,25)/p-1"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.5",
          software "InChI",
          source "iupac.org",
          release "2019.06.18"
        },
        value sval "FMBKLHOPDIIQCC-UHFFFAOYSA-M"
      },
      {
        urn {
          label "Log P",
          name "XLogP3-AA",
          datatype double,
          version "3.0",
          source "sioc-ccbg.ac.cn",
          release "2019.06.18"
        },
        value fval { 32, 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 "381.14504677"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2019.06.18"
        },
        value sval "C21H21N2O5-"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "381.4"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.1.5",
          software "OEChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "CCOC1=CC=CC=C1C=C(C(=O)NCCC(=O)[O-])NC(=O)C2=CC=CC=C2"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.1.5",
          software "OEChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "CCOC1=CC=CC=C1C=C(C(=O)NCCC(=O)[O-])NC(=O)C2=CC=CC=C2"
      },
      {
        urn {
          label "Topological",
          name "Polar Surface Area",
          datatype double,
          implementation "E_TPSA",
          version "3.4.6.11",
          software "Cactvs",
          source "xemistry.com",
          release "2019.06.18"
        },
        value fval { 108, 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 "381.14504677"
      }
    },
    count {
      heavy-atom 28,
      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
    }
  }
}