PC-Compounds ::= {
  {
    id {
      id cid 57666952
    },
    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
      },
      element {
        s,
        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,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      },
      charge {
        {
          aid 5,
          value -1
        },
        {
          aid 8,
          value 1
        }
      }
    },
    bonds {
      aid1 {
        1,
        1,
        1,
        1,
        2,
        5,
        6,
        7,
        7,
        7,
        8,
        9,
        10,
        10,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        12,
        13,
        13,
        14,
        14,
        15,
        15,
        16,
        17,
        17,
        18,
        18,
        19,
        19,
        20,
        20,
        21,
        21,
        22,
        22,
        23,
        23,
        24,
        25,
        25,
        27,
        28,
        28,
        28
      },
      aid2 {
        3,
        4,
        25,
        28,
        16,
        8,
        8,
        13,
        14,
        16,
        26,
        29,
        11,
        12,
        15,
        30,
        13,
        31,
        32,
        14,
        33,
        34,
        35,
        36,
        37,
        38,
        17,
        18,
        19,
        20,
        39,
        21,
        40,
        22,
        23,
        24,
        41,
        24,
        42,
        26,
        43,
        27,
        44,
        29,
        26,
        27,
        45,
        46,
        47,
        48
      },
      order {
        double,
        double,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        triple,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single
      }
    },
    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
        },
        conformers {
          {
            x {
              { 45981, 10, -4 },
              { 3732, 10, -3 },
              { 55981, 10, -4 },
              { 35981, 10, -4 },
              { 2, 10, 0 },
              { 2866, 10, -3 },
              { 54641, 10, -4 },
              { 2866, 10, -3 },
              { 115263, 10, -4 },
              { 71962, 10, -4 },
              { 63301, 10, -4 },
              { 71962, 10, -4 },
              { 54641, 10, -4 },
              { 63301, 10, -4 },
              { 80622, 10, -4 },
              { 45981, 10, -4 },
              { 89282, 10, -4 },
              { 80622, 10, -4 },
              { 45981, 10, -4 },
              { 97942, 10, -4 },
              { 89282, 10, -4 },
              { 3732, 10, -3 },
              { 54641, 10, -4 },
              { 97942, 10, -4 },
              { 45981, 10, -4 },
              { 3732, 10, -3 },
              { 54641, 10, -4 },
              { 45981, 10, -4 },
              { 106603, 10, -4 },
              { 77331, 10, -4 },
              { 59316, 10, -4 },
              { 67287, 10, -4 },
              { 78067, 10, -4 },
              { 74082, 10, -4 },
              { 48535, 10, -4 },
              { 5252, 10, -3 },
              { 67287, 10, -4 },
              { 59316, 10, -4 },
              { 89282, 10, -4 },
              { 75252, 10, -4 },
              { 103312, 10, -4 },
              { 89282, 10, -4 },
              { 31951, 10, -4 },
              { 6001, 10, -3 },
              { 6001, 10, -3 },
              { 52181, 10, -4 },
              { 45981, 10, -4 },
              { 39781, 10, -4 }
            },
            y {
              { 35, 10, -1 },
              { -1, 10, 0 },
              { 35, 10, -1 },
              { 35, 10, -1 },
              { 2, 10, 0 },
              { 35, 10, -1 },
              { -1, 10, 0 },
              { 25, 10, -1 },
              { -45, 10, -1 },
              { -2, 10, 0 },
              { -25, 10, -1 },
              { -1, 10, 0 },
              { -2, 10, 0 },
              { -5, 10, -1 },
              { -25, 10, -1 },
              { -5, 10, -1 },
              { -2, 10, 0 },
              { -35, 10, -1 },
              { 5, 10, -1 },
              { -25, 10, -1 },
              { -4, 10, 0 },
              { 1, 10, 0 },
              { 1, 10, 0 },
              { -35, 10, -1 },
              { 25, 10, -1 },
              { 2, 10, 0 },
              { 2, 10, 0 },
              { 45, 10, -1 },
              { -4, 10, 0 },
              { -169, 10, -2 },
              { -2975, 10, -3 },
              { -2975, 10, -3 },
              { -11077, 10, -4 },
              { -4174, 10, -4 },
              { -18923, 10, -4 },
              { -25826, 10, -4 },
              { -251, 10, -4 },
              { -251, 10, -4 },
              { -138, 10, -2 },
              { -381, 10, -2 },
              { -219, 10, -2 },
              { -462, 10, -2 },
              { 69, 10, -2 },
              { 69, 10, -2 },
              { 231, 10, -2 },
              { 45, 10, -1 },
              { 512, 10, -2 },
              { 45, 10, -1 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                15,
                15,
                17,
                18,
                19,
                19,
                20,
                21,
                22,
                23,
                25,
                25
              },
              aid2 {
                17,
                18,
                20,
                21,
                22,
                23,
                24,
                24,
                26,
                27,
                26,
                27
              }
            }
          }
        }
      }
    },
    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 { 762, 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 6
      },
      {
        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 0
      },
      {
        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 3
      },
      {
        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 '00000371E07B38004000000000000000000000000000000000003C60
80000000000000014000001E04040000000D08C1D804B2C18310400A990625525370E20000240A
1028881D0864CA08A032A0959184210860860088C98F1C88C08ED000004000000100A000008000
000200000000000000'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 "4-[1-(4-methylsulfonyl-3-nitro-benzoyl)-4-piperidyl]benzon
itrile"
      },
      {
        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 "4-[1-[(4-methylsulfonyl-3-nitrophenyl)-oxomethyl]-4-piperi
dinyl]benzonitrile"
      },
      {
        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 "4-[1-(4-methylsulfonyl-3-nitrobenzoyl)piperidin-4-yl]benzo
nitrile"
      },
      {
        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 "4-[1-(4-methylsulfonyl-3-nitrobenzoyl)piperidin-4-yl]benzo
nitrile"
      },
      {
        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 "4-[1-(4-methylsulfonyl-3-nitro-phenyl)carbonylpiperidin-4-
yl]benzenecarbonitrile"
      },
      {
        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 "4-[1-(4-mesyl-3-nitro-benzoyl)-4-piperidyl]benzonitrile"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "InChI=1S/C20H19N3O5S/c1-29(27,28)19-7-6-17(12-18(19)23(25)
26)20(24)22-10-8-16(9-11-22)15-4-2-14(13-21)3-5-15/h2-7,12,16H,8-11H2,1H3"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "PWKYEBQUTHVKJH-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 { 24, 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 "413.10454189"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "C20H19N3O5S"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "413.4"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "CS(=O)(=O)C1=C(C=C(C=C1)C(=O)N2CCC(CC2)C3=CC=C(C=C3)C#N)[N
+](=O)[O-]"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "CS(=O)(=O)C1=C(C=C(C=C1)C(=O)N2CCC(CC2)C3=CC=C(C=C3)C#N)[N
+](=O)[O-]"
      },
      {
        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 { 132, 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 "413.10454189"
      }
    },
    count {
      heavy-atom 29,
      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
    }
  }
}