PC-Compounds ::= {
  {
    id {
      id cid 69125859
    },
    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,
        73,
        74,
        75,
        76,
        77
      },
      element {
        o,
        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,
        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,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        3,
        3,
        4,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        13,
        13,
        13,
        14,
        14,
        15,
        15,
        15,
        15,
        17,
        17,
        18,
        18,
        18,
        19,
        19,
        20,
        20,
        21,
        21,
        23,
        24,
        25,
        25,
        26,
        26,
        26,
        27,
        27,
        28,
        28,
        29,
        29,
        30,
        31,
        31,
        32,
        33,
        33,
        34,
        35,
        35,
        36,
        36,
        37,
        37,
        38,
        38,
        39,
        40,
        40,
        41,
        41,
        42
      },
      aid2 {
        14,
        21,
        16,
        22,
        70,
        22,
        30,
        11,
        13,
        16,
        9,
        17,
        48,
        34,
        39,
        10,
        22,
        43,
        12,
        44,
        45,
        14,
        46,
        47,
        19,
        20,
        26,
        49,
        50,
        51,
        52,
        16,
        18,
        53,
        54,
        25,
        28,
        27,
        55,
        56,
        23,
        57,
        24,
        58,
        23,
        24,
        59,
        60,
        29,
        30,
        61,
        62,
        63,
        33,
        34,
        31,
        64,
        32,
        65,
        35,
        32,
        66,
        67,
        36,
        68,
        69,
        37,
        38,
        39,
        71,
        40,
        72,
        41,
        73,
        74,
        42,
        75,
        42,
        76,
        77
      },
      order {
        single,
        single,
        double,
        single,
        single,
        double,
        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,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 9,
        above 7,
        top 10,
        bottom 22,
        below 43,
        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,
          73,
          74,
          75,
          76,
          77
        },
        conformers {
          {
            x {
              { 106603, 10, -4 },
              { 132583, 10, -4 },
              { 89282, 10, -4 },
              { 80622, 10, -4 },
              { 45981, 10, -4 },
              { 115263, 10, -4 },
              { 63301, 10, -4 },
              { 123923, 10, -4 },
              { 71962, 10, -4 },
              { 71962, 10, -4 },
              { 115263, 10, -4 },
              { 80622, 10, -4 },
              { 106603, 10, -4 },
              { 106603, 10, -4 },
              { 123923, 10, -4 },
              { 123923, 10, -4 },
              { 63301, 10, -4 },
              { 132583, 10, -4 },
              { 89282, 10, -4 },
              { 80622, 10, -4 },
              { 97942, 10, -4 },
              { 80622, 10, -4 },
              { 97942, 10, -4 },
              { 89282, 10, -4 },
              { 54641, 10, -4 },
              { 106603, 10, -4 },
              { 132583, 10, -4 },
              { 71962, 10, -4 },
              { 54641, 10, -4 },
              { 45981, 10, -4 },
              { 71962, 10, -4 },
              { 63301, 10, -4 },
              { 141244, 10, -4 },
              { 123923, 10, -4 },
              { 3732, 10, -3 },
              { 141244, 10, -4 },
              { 3732, 10, -3 },
              { 2866, 10, -3 },
              { 132583, 10, -4 },
              { 2866, 10, -3 },
              { 2, 10, 0 },
              { 2, 10, 0 },
              { 66592, 10, -4 },
              { 69841, 10, -4 },
              { 65856, 10, -4 },
              { 117383, 10, -4 },
              { 121369, 10, -4 },
              { 57932, 10, -4 },
              { 100497, 10, -4 },
              { 104482, 10, -4 },
              { 104482, 10, -4 },
              { 100497, 10, -4 },
              { 121803, 10, -4 },
              { 117817, 10, -4 },
              { 134704, 10, -4 },
              { 138689, 10, -4 },
              { 89282, 10, -4 },
              { 75252, 10, -4 },
              { 103312, 10, -4 },
              { 89282, 10, -4 },
              { 112803, 10, -4 },
              { 106603, 10, -4 },
              { 100403, 10, -4 },
              { 77331, 10, -4 },
              { 49272, 10, -4 },
              { 77331, 10, -4 },
              { 63301, 10, -4 },
              { 146613, 10, -4 },
              { 118554, 10, -4 },
              { 94651, 10, -4 },
              { 146613, 10, -4 },
              { 4269, 10, -3 },
              { 2866, 10, -3 },
              { 132583, 10, -4 },
              { 2866, 10, -3 },
              { 14631, 10, -4 },
              { 14631, 10, -4 }
            },
            y {
              { -5, 10, -1 },
              { 2, 10, 0 },
              { -35, 10, -1 },
              { -5, 10, 0 },
              { -4, 10, 0 },
              { 2, 10, 0 },
              { -4, 10, 0 },
              { 65, 10, -1 },
              { -35, 10, -1 },
              { -25, 10, -1 },
              { 1, 10, 0 },
              { -2, 10, 0 },
              { 25, 10, -1 },
              { 5, 10, -1 },
              { 35, 10, -1 },
              { 25, 10, -1 },
              { -5, 10, 0 },
              { 4, 10, 0 },
              { -25, 10, -1 },
              { -1, 10, 0 },
              { -1, 10, 0 },
              { -4, 10, 0 },
              { -2, 10, 0 },
              { -5, 10, -1 },
              { -55, 10, -1 },
              { 35, 10, -1 },
              { 5, 10, 0 },
              { -55, 10, -1 },
              { -65, 10, -1 },
              { -5, 10, 0 },
              { -65, 10, -1 },
              { -7, 10, 0 },
              { 55, 10, -1 },
              { 55, 10, -1 },
              { -55, 10, -1 },
              { 65, 10, -1 },
              { -65, 10, -1 },
              { -5, 10, 0 },
              { 7, 10, 0 },
              { -7, 10, 0 },
              { -55, 10, -1 },
              { -65, 10, -1 },
              { -319, 10, -2 },
              { -19174, 10, -4 },
              { -26077, 10, -4 },
              { 4174, 10, -4 },
              { 11077, 10, -4 },
              { -369, 10, -2 },
              { 26077, 10, -4 },
              { 19174, 10, -4 },
              { 10826, 10, -4 },
              { 3923, 10, -4 },
              { 40826, 10, -4 },
              { 33923, 10, -4 },
              { 34174, 10, -4 },
              { 41077, 10, -4 },
              { -312, 10, -2 },
              { -69, 10, -2 },
              { -231, 10, -2 },
              { 12, 10, -2 },
              { 35, 10, -1 },
              { 412, 10, -2 },
              { 35, 10, -1 },
              { -519, 10, -2 },
              { -681, 10, -2 },
              { -681, 10, -2 },
              { -762, 10, -2 },
              { 519, 10, -2 },
              { 519, 10, -2 },
              { -381, 10, -2 },
              { 681, 10, -2 },
              { -681, 10, -2 },
              { -438, 10, -2 },
              { 762, 10, -2 },
              { -762, 10, -2 },
              { -519, 10, -2 },
              { -681, 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 {
                8,
                8,
                9,
                12,
                12,
                17,
                17,
                19,
                20,
                21,
                21,
                25,
                27,
                27,
                28,
                29,
                31,
                33,
                35,
                35,
                36,
                37,
                38,
                40,
                41
              },
              aid2 {
                34,
                39,
                10,
                19,
                20,
                25,
                28,
                23,
                24,
                23,
                24,
                29,
                33,
                34,
                31,
                32,
                32,
                36,
                37,
                38,
                39,
                40,
                41,
                42,
                42
              }
            }
          }
        }
      }
    },
    charge 0,
    props {
      {
        urn {
          label "Compound",
          name "Canonicalized",
          datatype uint,
          release "2021.05.07"
        },
        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 { 839, 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 7
      },
      {
        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 15
      },
      {
        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 '00000371F07F38000000000000000000000000000000000000003C60
C100000000000001D400001E00100800000C2CE19A063ECE93C81600A802B5F75C008288203522
2008D8A1BE6CD80E26FAC4B5BB8779A8E4D611D8E9C798C9E08E20000000000200004000000000
040000000000000000'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 "2-(2-benzoylanilino)-3-[4-[2-[ethyl-[3-(3-pyridyl)propanoy
l]amino]ethoxy]phenyl]propanoic acid"
      },
      {
        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 "2-(2-benzoylanilino)-3-[4-[2-[ethyl-[1-oxo-3-(3-pyridinyl)
propyl]amino]ethoxy]phenyl]propanoic acid"
      },
      {
        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 "2-(2-benzoylanilino)-3-[4-[2-[ethyl(3-pyridin-3-ylpropanoy
l)amino]ethoxy]phenyl]propanoic acid"
      },
      {
        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 "2-(2-benzoylanilino)-3-[4-[2-[ethyl(3-pyridin-3-ylpropanoy
l)amino]ethoxy]phenyl]propanoic acid"
      },
      {
        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 "3-[4-[2-[ethyl(3-pyridin-3-ylpropanoyl)amino]ethoxy]phenyl
]-2-[[2-(phenylcarbonyl)phenyl]amino]propanoic acid"
      },
      {
        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 "2-(2-benzoylanilino)-3-[4-[2-[ethyl-[3-(3-pyridyl)propanoy
l]amino]ethoxy]phenyl]propionic acid"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "InChI=1S/C34H35N3O5/c1-2-37(32(38)19-16-26-9-8-20-35-24-26
)21-22-42-28-17-14-25(15-18-28)23-31(34(40)41)36-30-13-7-6-12-29(30)33(39)27-1
0-4-3-5-11-27/h3-15,17-18,20,24,31,36H,2,16,19,21-23H2,1H3,(H,40,41)"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "IPDBMSPCTTYULH-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 { 6, 10, 0 }
      },
      {
        urn {
          label "Mass",
          name "Exact",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "565.25767123"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "C34H35N3O5"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "565.7"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "CCN(CCOC1=CC=C(C=C1)CC(C(=O)O)NC2=CC=CC=C2C(=O)C3=CC=CC=C3
)C(=O)CCC4=CN=CC=C4"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "CCN(CCOC1=CC=C(C=C1)CC(C(=O)O)NC2=CC=CC=C2C(=O)C3=CC=CC=C3
)C(=O)CCC4=CN=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 "2021.05.07"
        },
        value fval { 109, 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 "565.25767123"
      }
    },
    count {
      heavy-atom 42,
      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
    }
  }
}