PC-Compounds ::= {
  {
    id {
      id cid 25027363
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        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
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      tetrahedral {
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        above 8,
        top 12,
        bottom 9,
        below 36,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 8,
        above 7,
        top 16,
        bottom 10,
        below 20,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 9,
        above 7,
        top 13,
        bottom 11,
        below 37,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 10,
        above 8,
        top 17,
        bottom 15,
        below 38,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 11,
        above 9,
        top 14,
        bottom 18,
        below 39,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 19,
        above 2,
        top 25,
        bottom 21,
        below 26,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 23,
        above 5,
        top 17,
        bottom 22,
        below 59,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 25,
        above 19,
        top 27,
        bottom 30,
        below 60,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 27,
        above 6,
        top 25,
        bottom 28,
        below 63,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 28,
        above 2,
        top 27,
        bottom 29,
        below 64,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 32,
        above 29,
        top 33,
        bottom 34,
        below 75,
        parity clockwise,
        type tetrahedral
      }
    },
    coords {
      {
        type {
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        conformers {
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            },
            style {
              annotation {
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                wedge-up,
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              }
            }
          }
        }
      }
    },
    charge 0,
    props {
      {
        urn {
          label "Compound",
          name "Canonicalized",
          datatype uint,
          release "2021.10.14"
        },
        value ival 1
      },
      {
        urn {
          label "Compound Complexity",
          datatype double,
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          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.10.14"
        },
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      },
      {
        urn {
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          datatype uint,
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          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.10.14"
        },
        value ival 5
      },
      {
        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 2
      },
      {
        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 '00000371F07B30004000000000000000000000000001A20000003C60
80000400000078C00000001E04104000000F7CE18006820002C004028002004000700000002000
0000088008000802000200800007000006D000980003B0C0F00F80000000000000009000048000
200001000008000000'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 "N-[(3R,3'R,3'aS,4aR,6'S,6aR,6bS,7'aR,9S,12aS,12bS)-3',6
',11,12b-tetramethylspiro[1,2,3,4,4a,5,6,6a,6b,7,8,10,12,12a-tetradecahydronap
htho[2,1-a]azulene-9,2
'-3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine]-3-yl]methanesulfonamide"
      },
      {
        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 "N-[(3R,3'R,3'aS,4aR,6'S,6aR,6bS,7'aR,9S,12aS,12bS)-3',6
',11,12b-tetramethyl-3-spiro[1,2,3,4,4a,5,6,6a,6b,7,8,10,12,12a-tetradecahydro
naphtho[2,1-a]azulene-9,2
'-3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine]yl]methanesulfonamide"
      },
      {
        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 "<I>N</I>-[(3<I>R</I>,3&apos;<I>R</I>,3&apos;<I>a</I><I>S</
I>,4<I>a</I><I>R</I>,6&apos;<I>S</I>,6<I>a</I><I>R</I>,6<I>b</I><I>S</I>,7&apo
s;<I>a</I><I>R</I>,9<I>S</I>,12<I>a</I><I>S</I>,12<I>b</I><I>S</I>)-3&apos;,6&
apos;,11,12<I>b</I>-tetramethylspiro[1,2,3,4,4<I>a</I>,5,6,6<I>a</I>,6<I>b</I>
,7,8,10,12,12<I>a</I>-tetradecahydronaphtho[2,1-a]azulene-9,2&apos;-3<I>a</I>,
4,5,6,7,7<I>a</I>-hexahydro-3<I>H</I>-furo[3,2-b]pyridine]-3-yl]methanesulfona
mide"
      },
      {
        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 "N-[(3R,3'R,3'aS,4aR,6'S,6aR,6bS,7'aR,9S,12aS,12bS)-3',6
',11,12b-tetramethylspiro[1,2,3,4,4a,5,6,6a,6b,7,8,10,12,12a-tetradecahydronap
htho[2,1-a]azulene-9,2
'-3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine]-3-yl]methanesulfonamide"
      },
      {
        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 "N-[(3R,3'R,3'aS,4aR,6'S,6aR,6bS,7'aR,9S,12aS,12bS)-3',6
',11,12b-tetramethylspiro[1,2,3,4,4a,5,6,6a,6b,7,8,10,12,12a-tetradecahydronap
htho[2,1-a]azulene-9,2
'-3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine]-3-yl]methanesulfonamide"
      },
      {
        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 "N-[(3R,3'R,3'aS,4aR,6'S,6aR,6bS,7'aR,9S,12aS,12bS)-3',6
',11,12b-tetramethylspiro[1,2,3,4,4a,5,6,6a,6b,7,8,10,12,12a-tetradecahydronap
hth[2,1-a]azulene-9,2
'-3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine]-3-yl]methanesulfonamide"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "InChI=1S/C29H48N2O3S/c1-17-12-26-27(30-16-17)19(3)29(34-26
)11-9-22-23-7-6-20-13-21(31-35(5,32)33)8-10-28(20,4)25(23)14-24(22)18(2)15-29/
h17,19-23,25-27,30-31H,6-16H2,1-5H3/t17-,19+,20+,21+,22-,23-,25-,26+,27-,28-,2
9-/m0/s1"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "HZLFFNCLTRVYJG-WWGOJCOQSA-N"
      },
      {
        urn {
          label "Log P",
          name "XLogP3-AA",
          datatype double,
          version "3.0",
          source "sioc-ccbg.ac.cn",
          release "2021.10.14"
        },
        value fval { 46, 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 "504.33856457"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "C29H48N2O3S"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "504.8"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "CC1CC2C(C(C3(O2)CCC4C5CCC6CC(CCC6(C5CC4=C(C3)C)C)NS(=O)(=O
)C)C)NC1"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "C[C@H]1C[C@@H]2[C@H]([C@H]([C@]3(O2)CC[C@H]4[C@@H]5CC[C@@H
]6C[C@@H](CC[C@@]6([C@H]5CC4=C(C3)C)C)NS(=O)(=O)C)C)NC1"
      },
      {
        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 { 758, 10, -1 }
      },
      {
        urn {
          label "Weight",
          name "MonoIsotopic",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "504.33856457"
      }
    },
    count {
      heavy-atom 35,
      atom-chiral 11,
      atom-chiral-def 11,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers -1
    }
  }
}