PC-Compounds ::= {
  {
    id {
      id cid 54352303
    },
    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,
        52,
        53,
        54,
        55,
        56,
        57,
        58,
        59,
        60,
        61,
        62,
        63,
        64,
        65,
        66,
        67,
        68,
        69,
        70,
        71,
        72
      },
      element {
        o,
        o,
        o,
        o,
        n,
        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,
        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,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        11,
        11,
        13,
        13,
        14,
        14,
        15,
        15,
        16,
        16,
        17,
        18,
        19,
        19,
        20,
        20,
        20,
        21,
        21,
        22,
        22,
        23,
        24,
        24,
        25,
        26,
        26,
        26,
        27,
        27,
        28,
        29,
        29,
        29,
        30,
        30,
        30,
        31,
        31,
        32,
        32,
        33,
        33,
        34,
        34,
        35,
        35,
        36,
        37,
        37,
        38,
        38,
        39
      },
      aid2 {
        12,
        26,
        16,
        21,
        12,
        23,
        8,
        11,
        43,
        20,
        28,
        29,
        28,
        38,
        9,
        12,
        40,
        10,
        41,
        42,
        13,
        14,
        15,
        19,
        17,
        44,
        18,
        45,
        22,
        23,
        17,
        18,
        46,
        47,
        24,
        48,
        21,
        49,
        50,
        51,
        52,
        25,
        53,
        27,
        25,
        54,
        55,
        30,
        56,
        57,
        31,
        32,
        33,
        58,
        59,
        60,
        61,
        62,
        63,
        34,
        64,
        35,
        65,
        37,
        66,
        36,
        67,
        36,
        68,
        69,
        39,
        70,
        39,
        71,
        72
      },
      order {
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 8,
        above 5,
        top 9,
        bottom 12,
        below 40,
        parity any,
        type tetrahedral
      }
    },
    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,
          52,
          53,
          54,
          55,
          56,
          57,
          58,
          59,
          60,
          61,
          62,
          63,
          64,
          65,
          66,
          67,
          68,
          69,
          70,
          71,
          72
        },
        conformers {
          {
            x {
              { 63301, 10, -4 },
              { 115263, 10, -4 },
              { 80622, 10, -4 },
              { 45981, 10, -4 },
              { 63301, 10, -4 },
              { 141244, 10, -4 },
              { 158564, 10, -4 },
              { 71962, 10, -4 },
              { 80622, 10, -4 },
              { 89282, 10, -4 },
              { 63301, 10, -4 },
              { 71962, 10, -4 },
              { 89282, 10, -4 },
              { 97942, 10, -4 },
              { 54641, 10, -4 },
              { 106603, 10, -4 },
              { 97942, 10, -4 },
              { 106603, 10, -4 },
              { 71962, 10, -4 },
              { 132583, 10, -4 },
              { 123923, 10, -4 },
              { 54641, 10, -4 },
              { 45981, 10, -4 },
              { 71962, 10, -4 },
              { 63301, 10, -4 },
              { 63301, 10, -4 },
              { 3732, 10, -3 },
              { 149904, 10, -4 },
              { 141244, 10, -4 },
              { 54641, 10, -4 },
              { 2866, 10, -3 },
              { 3732, 10, -3 },
              { 149904, 10, -4 },
              { 2, 10, 0 },
              { 2866, 10, -3 },
              { 2, 10, 0 },
              { 158564, 10, -4 },
              { 167224, 10, -4 },
              { 167224, 10, -4 },
              { 66592, 10, -4 },
              { 76636, 10, -4 },
              { 84607, 10, -4 },
              { 57932, 10, -4 },
              { 83913, 10, -4 },
              { 97942, 10, -4 },
              { 97942, 10, -4 },
              { 111972, 10, -4 },
              { 77331, 10, -4 },
              { 136569, 10, -4 },
              { 128598, 10, -4 },
              { 119938, 10, -4 },
              { 127908, 10, -4 },
              { 49272, 10, -4 },
              { 77331, 10, -4 },
              { 63301, 10, -4 },
              { 69407, 10, -4 },
              { 65422, 10, -4 },
              { 135044, 10, -4 },
              { 141244, 10, -4 },
              { 147444, 10, -4 },
              { 57741, 10, -4 },
              { 49272, 10, -4 },
              { 51541, 10, -4 },
              { 2866, 10, -3 },
              { 4269, 10, -3 },
              { 144534, 10, -4 },
              { 14631, 10, -4 },
              { 2866, 10, -3 },
              { 14631, 10, -4 },
              { 158564, 10, -4 },
              { 172594, 10, -4 },
              { 172594, 10, -4 }
            },
            y {
              { 175, 10, -2 },
              { 175, 10, -2 },
              { 175, 10, -2 },
              { -25, 10, -2 },
              { -25, 10, -2 },
              { 125, 10, -2 },
              { 125, 10, -2 },
              { 25, 10, -2 },
              { -25, 10, -2 },
              { 25, 10, -2 },
              { -125, 10, -2 },
              { 125, 10, -2 },
              { 125, 10, -2 },
              { -25, 10, -2 },
              { -175, 10, -2 },
              { 125, 10, -2 },
              { 175, 10, -2 },
              { 25, 10, -2 },
              { -175, 10, -2 },
              { 175, 10, -2 },
              { 125, 10, -2 },
              { -275, 10, -2 },
              { -125, 10, -2 },
              { -275, 10, -2 },
              { -325, 10, -2 },
              { 275, 10, -2 },
              { -175, 10, -2 },
              { 175, 10, -2 },
              { 25, 10, -2 },
              { 325, 10, -2 },
              { -125, 10, -2 },
              { -275, 10, -2 },
              { 275, 10, -2 },
              { -175, 10, -2 },
              { -325, 10, -2 },
              { -275, 10, -2 },
              { 325, 10, -2 },
              { 175, 10, -2 },
              { 275, 10, -2 },
              { 56, 10, -2 },
              { -7249, 10, -4 },
              { -7249, 10, -4 },
              { 6, 10, -2 },
              { 156, 10, -2 },
              { -87, 10, -2 },
              { 237, 10, -2 },
              { -6, 10, -2 },
              { -144, 10, -2 },
              { 2225, 10, -3 },
              { 2225, 10, -3 },
              { 7751, 10, -4 },
              { 7751, 10, -4 },
              { -306, 10, -2 },
              { -306, 10, -2 },
              { -387, 10, -2 },
              { 26423, 10, -4 },
              { 33326, 10, -4 },
              { 25, 10, -2 },
              { -37, 10, -2 },
              { 25, 10, -2 },
              { 37869, 10, -4 },
              { 356, 10, -2 },
              { 27131, 10, -4 },
              { -63, 10, -2 },
              { -306, 10, -2 },
              { 306, 10, -2 },
              { -144, 10, -2 },
              { -387, 10, -2 },
              { -306, 10, -2 },
              { 387, 10, -2 },
              { 144, 10, -2 },
              { 306, 10, -2 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                wavy,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                7,
                7,
                8,
                10,
                10,
                11,
                11,
                13,
                14,
                15,
                16,
                16,
                19,
                22,
                24,
                27,
                27,
                28,
                31,
                32,
                33,
                34,
                35,
                37,
                38
              },
              aid2 {
                28,
                38,
                9,
                13,
                14,
                15,
                19,
                17,
                18,
                22,
                17,
                18,
                24,
                25,
                25,
                31,
                32,
                33,
                34,
                35,
                37,
                36,
                36,
                39,
                39
              }
            }
          }
        }
      }
    },
    charge 0,
    props {
      {
        urn {
          label "Compound",
          name "Canonicalized",
          datatype uint,
          release "2019.01.04"
        },
        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 { 735, 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 7
      },
      {
        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 1
      },
      {
        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 14
      },
      {
        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 '00000371F07F38000000000000000000000000000000000000003C60
C100000000000001D400001E00100000000C2CE19A063FFE93C81400A802B6F76C008288293522
2009D8A1BE6CD88E26FAC4BDBB8739A8ECD013D8E9E798C8E08E20000000000200004000000000
040000000000000000'H
      },
      {
        urn {
          label "IUPAC Name",
          name "Allowed",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "ethyl
 2-(2-benzoylanilino)-3-[4-[2-[methyl(2-pyridyl)amino]ethoxy]phenyl]propanoate"
      },
      {
        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 "2-(2-benzoylanilino)-3-[4-[2-[methyl(2-pyridinyl)amino]eth
oxy]phenyl]propanoic acid ethyl ester"
      },
      {
        urn {
          label "IUPAC Name",
          name "Markup",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "ethyl
 2-(2-benzoylanilino)-3-[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]propano
ate"
      },
      {
        urn {
          label "IUPAC Name",
          name "Preferred",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "ethyl
 2-(2-benzoylanilino)-3-[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]propano
ate"
      },
      {
        urn {
          label "IUPAC Name",
          name "Systematic",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "ethyl
 3-[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]-2-[[2-(phenylcarbonyl)pheny
l]amino]propanoate"
      },
      {
        urn {
          label "IUPAC Name",
          name "Traditional",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "2-(2-benzoylanilino)-3-[4-[2-[methyl(2-pyridyl)amino]ethox
y]phenyl]propionic acid ethyl ester"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.5",
          software "InChI",
          source "iupac.org",
          release "2019.06.18"
        },
        value sval "InChI=1S/C32H33N3O4/c1-3-38-32(37)29(34-28-14-8-7-13-27(28
)31(36)25-11-5-4-6-12-25)23-24-16-18-26(19-17-24)39-22-21-35(2)30-15-9-10-20-3
3-30/h4-20,29,34H,3,21-23H2,1-2H3"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.5",
          software "InChI",
          source "iupac.org",
          release "2019.06.18"
        },
        value sval "UGPWNKVZWZQTBN-UHFFFAOYSA-N"
      },
      {
        urn {
          label "Log P",
          name "XLogP3-AA",
          datatype double,
          version "3.0",
          source "sioc-ccbg.ac.cn",
          release "2019.06.18"
        },
        value fval { 71, 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 "523.24710654"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2019.06.18"
        },
        value sval "C32H33N3O4"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "523.6"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.1.5",
          software "OEChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "CCOC(=O)C(CC1=CC=C(C=C1)OCCN(C)C2=CC=CC=N2)NC3=CC=CC=C3C(=
O)C4=CC=CC=C4"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.1.5",
          software "OEChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "CCOC(=O)C(CC1=CC=C(C=C1)OCCN(C)C2=CC=CC=N2)NC3=CC=CC=C3C(=
O)C4=CC=CC=C4"
      },
      {
        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 { 808, 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 "523.24710654"
      }
    },
    count {
      heavy-atom 39,
      atom-chiral 1,
      atom-chiral-def 0,
      atom-chiral-undef 1,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers -1
    }
  }
}