PC-Compounds ::= {
  {
    id {
      id cid 69287995
    },
    atoms {
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        2,
        3,
        4,
        5,
        6,
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      element {
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        c,
        c,
        c,
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        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
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        2,
        2,
        3,
        4,
        4,
        5,
        5,
        6,
        7,
        7,
        7,
        8,
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        18,
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        21,
        22,
        22,
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        24,
        24,
        25,
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        25,
        26,
        26,
        26,
        27,
        27,
        27,
        28,
        28,
        28,
        29,
        30,
        30,
        32,
        33,
        34,
        34,
        35,
        35
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      aid2 {
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        24,
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        37,
        14,
        38,
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        15,
        40,
        41,
        42,
        43,
        44,
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        17,
        18,
        46,
        48,
        49,
        50,
        51,
        52,
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        20,
        21,
        22,
        26,
        23,
        25,
        27,
        29,
        54,
        55,
        28,
        56,
        57,
        58,
        59,
        60,
        61,
        62,
        63,
        31,
        64,
        65,
        30,
        32,
        66,
        33,
        34,
        35,
        68,
        36,
        69
      },
      order {
        single,
        single,
        single,
        double,
        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,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        double,
        single
      }
    },
    coords {
      {
        type {
          twod,
          computed,
          units-unknown
        },
        aid {
          1,
          2,
          3,
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          18,
          19,
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          22,
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          25,
          26,
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          30,
          31,
          32,
          33,
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          35,
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          37,
          38,
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          40,
          41,
          42,
          43,
          44,
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          46,
          47,
          48,
          49,
          50,
          51,
          52,
          53,
          54,
          55,
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          58,
          59,
          60,
          61,
          62,
          63,
          64,
          65,
          66,
          67,
          68,
          69
        },
        conformers {
          {
            x {
              { 2, 10, 0 },
              { 26386, 10, -4 },
              { 79383, 10, -4 },
              { 30909, 10, -4 },
              { 107369, 10, -4 },
              { 93357, 10, -4 },
              { 62063, 10, -4 },
              { 62063, 10, -4 },
              { 62633, 10, -4 },
              { 35909, 10, -4 },
              { 62063, 10, -4 },
              { 70723, 10, -4 },
              { 53403, 10, -4 },
              { 70723, 10, -4 },
              { 53403, 10, -4 },
              { 62063, 10, -4 },
              { 53403, 10, -4 },
              { 70723, 10, -4 },
              { 70723, 10, -4 },
              { 70723, 10, -4 },
              { 78813, 10, -4 },
              { 75723, 10, -4 },
              { 65723, 10, -4 },
              { 53122, 10, -4 },
              { 81601, 10, -4 },
              { 88324, 10, -4 },
              { 59845, 10, -4 },
              { 91546, 10, -4 },
              { 45691, 10, -4 },
              { 46736, 10, -4 },
              { 97424, 10, -4 },
              { 37601, 10, -4 },
              { 35522, 10, -4 },
              { 42213, 10, -4 },
              { 37213, 10, -4 },
              { 27431, 10, -4 },
              { 67432, 10, -4 },
              { 76829, 10, -4 },
              { 72844, 10, -4 },
              { 51282, 10, -4 },
              { 47297, 10, -4 },
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              { 76829, 10, -4 },
              { 47297, 10, -4 },
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              { 56694, 10, -4 },
              { 50303, 10, -4 },
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              { 76092, 10, -4 },
              { 73823, 10, -4 },
              { 48237, 10, -4 },
              { 56033, 10, -4 },
              { 8331, 10, -3 },
              { 76028, 10, -4 },
              { 86408, 10, -4 },
              { 9422, 10, -3 },
              { 9024, 10, -3 },
              { 64861, 10, -4 },
              { 56201, 10, -4 },
              { 54829, 10, -4 },
              { 89837, 10, -4 },
              { 97119, 10, -4 },
              { 52105, 10, -4 },
              { 111013, 10, -4 },
              { 48379, 10, -4 },
              { 39735, 10, -4 }
            },
            y {
              { 56988, 10, -4 },
              { 40352, 10, -4 },
              { -11988, 10, -4 },
              { 19072, 10, -4 },
              { 3249, 10, -3 },
              { 4267, 10, -3 },
              { -41988, 10, -4 },
              { -11988, 10, -4 },
              { 8889, 10, -4 },
              { 10411, 10, -4 },
              { -21989, 10, -4 },
              { -26989, 10, -4 },
              { -26989, 10, -4 },
              { -36988, 10, -4 },
              { -36988, 10, -4 },
              { -51988, 10, -4 },
              { -56988, 10, -4 },
              { -56988, 10, -4 },
              { -6988, 10, -4 },
              { 3012, 10, -4 },
              { 8889, 10, -4 },
              { 184, 10, -2 },
              { 184, 10, -2 },
              { 5799, 10, -4 },
              { 2649, 10, -3 },
              { 5799, 10, -4 },
              { 2649, 10, -3 },
              { 25445, 10, -4 },
              { 1249, 10, -3 },
              { 22436, 10, -4 },
              { 33535, 10, -4 },
              { 26503, 10, -4 },
              { 36285, 10, -4 },
              { 43716, 10, -4 },
              { 52376, 10, -4 },
              { 50297, 10, -4 },
              { -18888, 10, -4 },
              { -28065, 10, -4 },
              { -21162, 10, -4 },
              { -21162, 10, -4 },
              { -28065, 10, -4 },
              { -42815, 10, -4 },
              { -35912, 10, -4 },
              { -35912, 10, -4 },
              { -42815, 10, -4 },
              { -58188, 10, -4 },
              { -8888, 10, -4 },
              { -51619, 10, -4 },
              { -60088, 10, -4 },
              { -62358, 10, -4 },
              { -62358, 10, -4 },
              { -60088, 10, -4 },
              { -51619, 10, -4 },
              { 1982, 10, -4 },
              { 325, 10, -4 },
              { 3245, 10, -3 },
              { 29208, 10, -4 },
              { -97, 10, -4 },
              { 3883, 10, -4 },
              { 11696, 10, -4 },
              { 30134, 10, -4 },
              { 31506, 10, -4 },
              { 22846, 10, -4 },
              { 19485, 10, -4 },
              { 22727, 10, -4 },
              { 25536, 10, -4 },
              { 37506, 10, -4 },
              { 43068, 10, -4 },
              { 5804, 10, -3 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                2,
                2,
                4,
                4,
                9,
                9,
                10,
                20,
                21,
                22,
                29,
                30,
                33,
                34,
                35
              },
              aid2 {
                33,
                36,
                10,
                32,
                20,
                23,
                29,
                21,
                22,
                23,
                30,
                32,
                34,
                35,
                36
              }
            }
          }
        }
      }
    },
    charge 0,
    props {
      {
        urn {
          label "Compound",
          name "Canonicalized",
          datatype uint,
          release "2021.10.14"
        },
        value ival 1
      },
      {
        urn {
          label "Compound Complexity",
          datatype double,
          implementation "E_COMPLEXITY",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.10.14"
        },
        value fval { 768, 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 "2021.10.14"
        },
        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 "2021.10.14"
        },
        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 "2021.10.14"
        },
        value ival 9
      },
      {
        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 "2021.10.14"
        },
        value binary '00000371F07BB800440000000000000000000000000162C480002C00
0000000000000001F800001E06140800000C2EC1DE24328D93DC1208AD03A5F25E008380A0272F
3068D8B9BE6EDA08667AE1D7B394718866D619E8C9C7BCD9B39E80000000000000000000000000
000000000000000000'H
      },
      {
        urn {
          label "IUPAC Name",
          name "Allowed",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "3-[1-[[5-(5-chloro-2-thienyl)isoxazol-3-yl]methyl]-5-[(1-i
sopropyl-4-piperidyl)carbamoyl]-2,4-dimethyl-pyrrol-3-yl]propanoic acid"
      },
      {
        urn {
          label "IUPAC Name",
          name "CAS-like Style",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "3-[1-[[5-(5-chloro-2-thiophenyl)-3-isoxazolyl]methyl]-2,4-
dimethyl-5-[oxo-[(1-propan-2-yl-4-piperidinyl)amino]methyl]-3-pyrrolyl]propano
ic acid"
      },
      {
        urn {
          label "IUPAC Name",
          name "Markup",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "3-[1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-2
,4-dimethyl-5-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]pyrrol-3-yl]propanoic
 acid"
      },
      {
        urn {
          label "IUPAC Name",
          name "Preferred",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "3-[1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-2
,4-dimethyl-5-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]pyrrol-3-yl]propanoic
 acid"
      },
      {
        urn {
          label "IUPAC Name",
          name "Systematic",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "3-[1-[[5-(5-chloranylthiophen-2-yl)-1,2-oxazol-3-yl]methyl
]-2,4-dimethyl-5-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]pyrrol-3-yl]propanoic
 acid"
      },
      {
        urn {
          label "IUPAC Name",
          name "Traditional",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "3-[1-[[5-(5-chloro-2-thienyl)isoxazol-3-yl]methyl]-5-[(1-i
sopropyl-4-piperidyl)carbamoyl]-2,4-dimethyl-pyrrol-3-yl]propionic acid"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "InChI=1S/C26H33ClN4O4S/c1-15(2)30-11-9-18(10-12-30)28-26(3
4)25-16(3)20(5-8-24(32)33)17(4)31(25)14-19-13-21(35-29-19)22-6-7-23(27)36-22/h
6-7,13,15,18H,5,8-12,14H2,1-4H3,(H,28,34)(H,32,33)"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "PNPCFYMYOTZZAY-UHFFFAOYSA-N"
      },
      {
        urn {
          label "Log P",
          name "XLogP3-AA",
          datatype double,
          version "3.0",
          source "sioc-ccbg.ac.cn",
          release "2021.10.14"
        },
        value fval { 23, 10, -1 }
      },
      {
        urn {
          label "Mass",
          name "Exact",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "532.1911044"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "C26H33ClN4O4S"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "533.1"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "CC1=C(N(C(=C1CCC(=O)O)C)CC2=NOC(=C2)C3=CC=C(S3)Cl)C(=O)NC4
CCN(CC4)C(C)C"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "CC1=C(N(C(=C1CCC(=O)O)C)CC2=NOC(=C2)C3=CC=C(S3)Cl)C(=O)NC4
CCN(CC4)C(C)C"
      },
      {
        urn {
          label "Topological",
          name "Polar Surface Area",
          datatype double,
          implementation "E_TPSA",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.10.14"
        },
        value fval { 129, 10, 0 }
      },
      {
        urn {
          label "Weight",
          name "MonoIsotopic",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "532.1911044"
      }
    },
    count {
      heavy-atom 36,
      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
    }
  }
}