PC-Compounds ::= {
  {
    id {
      id cid 69288008
    },
    atoms {
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        3,
        4,
        5,
        6,
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        62,
        63,
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      },
      element {
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        h,
        h,
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        h,
        h,
        h,
        h
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    },
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        2,
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        4,
        4,
        5,
        5,
        6,
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        7,
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        30,
        30,
        32,
        33,
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      aid2 {
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        31,
        65,
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        30,
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        68,
        69,
        70,
        71,
        37,
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      order {
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        single,
        single,
        single,
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        single,
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        single,
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        single,
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        single,
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        single,
        single,
        double,
        single,
        single,
        single,
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        single,
        single,
        single,
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        single,
        single,
        single,
        single,
        single,
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        single,
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        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single
      }
    },
    coords {
      {
        type {
          twod,
          computed,
          units-unknown
        },
        aid {
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          63,
          64,
          65,
          66,
          67,
          68,
          69,
          70,
          71,
          72
        },
        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 },
              { 113247, 10, -4 },
              { 37213, 10, -4 },
              { 27431, 10, -4 },
              { 67432, 10, -4 },
              { 76829, 10, -4 },
              { 72844, 10, -4 },
              { 51282, 10, -4 },
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              { 48237, 10, -4 },
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              { 8331, 10, -3 },
              { 76028, 10, -4 },
              { 86408, 10, -4 },
              { 9422, 10, -3 },
              { 9024, 10, -3 },
              { 64861, 10, -4 },
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              { 54829, 10, -4 },
              { 89837, 10, -4 },
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              { 52105, 10, -4 },
              { 48379, 10, -4 },
              { 118263, 10, -4 },
              { 116891, 10, -4 },
              { 108231, 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 },
              { 4058, 10, -3 },
              { 52376, 10, -4 },
              { 50297, 10, -4 },
              { -18888, 10, -4 },
              { -28065, 10, -4 },
              { -21162, 10, -4 },
              { -21162, 10, -4 },
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              { -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 },
              { 43068, 10, -4 },
              { 36936, 10, -4 },
              { 45596, 10, -4 },
              { 44224, 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,
                36
              },
              aid2 {
                33,
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                10,
                32,
                20,
                23,
                29,
                21,
                22,
                23,
                30,
                32,
                34,
                36,
                37
              }
            }
          }
        }
      }
    },
    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 { 784, 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 1
      },
      {
        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 10
      },
      {
        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
0000000000000001F800001E06140000000C2EC1DE26328D93DC1408AD03A5F25E008380A0272F
3068D8B9BE6EDA08667AE1D7B394318866D619E8C9C7BCD9B39E80000000000000000000000000
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 "methyl
 3-[1-[[5-(5-chloro-2-thienyl)isoxazol-3-yl]methyl]-5-[(1-isopropyl-4-piperidy
l)carbamoyl]-2,4-dimethyl-pyrrol-3-yl]propanoate"
      },
      {
        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 methyl ester"
      },
      {
        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 "methyl
 3-[1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-2,4-dimethyl-5-[(1-p
ropan-2-ylpiperidin-4-yl)carbamoyl]pyrrol-3-yl]propanoate"
      },
      {
        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 "methyl
 3-[1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-2,4-dimethyl-5-[(1-p
ropan-2-ylpiperidin-4-yl)carbamoyl]pyrrol-3-yl]propanoate"
      },
      {
        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 "methyl
 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]propanoate"
      },
      {
        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 methyl
 ester"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "InChI=1S/C27H35ClN4O4S/c1-16(2)31-12-10-19(11-13-31)29-27(
34)26-17(3)21(6-9-25(33)35-5)18(4)32(26)15-20-14-22(36-30-20)23-7-8-24(28)37-2
3/h7-8,14,16,19H,6,9-13,15H2,1-5H3,(H,29,34)"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "UTJORACYTSMJMD-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 { 49, 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 "546.2067545"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "C27H35ClN4O4S"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "547.1"
      },
      {
        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)OC)C)CC2=NOC(=C2)C3=CC=C(S3)Cl)C(=O)NC
4CCN(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)OC)C)CC2=NOC(=C2)C3=CC=C(S3)Cl)C(=O)NC
4CCN(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 { 118, 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 "546.2067545"
      }
    },
    count {
      heavy-atom 37,
      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
    }
  }
}