PC-Compounds ::= {
  {
    id {
      id cid 56085118
    },
    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,
        f,
        f,
        o,
        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,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      },
      charge {
        {
          aid 8,
          value -1
        },
        {
          aid 12,
          value 1
        }
      }
    },
    bonds {
      aid1 {
        1,
        1,
        1,
        1,
        2,
        3,
        4,
        5,
        8,
        9,
        10,
        10,
        10,
        11,
        11,
        11,
        12,
        13,
        13,
        13,
        14,
        14,
        14,
        15,
        15,
        16,
        16,
        17,
        18,
        19,
        19,
        20,
        20,
        21,
        21,
        22,
        23,
        23,
        24,
        25,
        26,
        26,
        27,
        27,
        28,
        28,
        28,
        29,
        30,
        30
      },
      aid2 {
        6,
        7,
        22,
        28,
        29,
        31,
        17,
        18,
        12,
        12,
        13,
        14,
        17,
        15,
        16,
        18,
        24,
        15,
        32,
        33,
        16,
        34,
        35,
        36,
        37,
        38,
        39,
        19,
        20,
        21,
        23,
        26,
        27,
        22,
        40,
        25,
        24,
        41,
        25,
        42,
        29,
        43,
        30,
        44,
        45,
        46,
        47,
        31,
        31,
        48
      },
      order {
        double,
        double,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        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 {
              { 71962, 10, -4 },
              { 2, 10, 0 },
              { 2, 10, 0 },
              { 45981, 10, -4 },
              { 63301, 10, -4 },
              { 81962, 10, -4 },
              { 61962, 10, -4 },
              { 97942, 10, -4 },
              { 89282, 10, -4 },
              { 54641, 10, -4 },
              { 54641, 10, -4 },
              { 89282, 10, -4 },
              { 45981, 10, -4 },
              { 63301, 10, -4 },
              { 45981, 10, -4 },
              { 63301, 10, -4 },
              { 54641, 10, -4 },
              { 54641, 10, -4 },
              { 63301, 10, -4 },
              { 45981, 10, -4 },
              { 63301, 10, -4 },
              { 71962, 10, -4 },
              { 71962, 10, -4 },
              { 80622, 10, -4 },
              { 80622, 10, -4 },
              { 3732, 10, -3 },
              { 45981, 10, -4 },
              { 71962, 10, -4 },
              { 2866, 10, -3 },
              { 3732, 10, -3 },
              { 2866, 10, -3 },
              { 4386, 10, -3 },
              { 39875, 10, -4 },
              { 69407, 10, -4 },
              { 65422, 10, -4 },
              { 39875, 10, -4 },
              { 4386, 10, -3 },
              { 65422, 10, -4 },
              { 69407, 10, -4 },
              { 57932, 10, -4 },
              { 71962, 10, -4 },
              { 85991, 10, -4 },
              { 3732, 10, -3 },
              { 5135, 10, -3 },
              { 78162, 10, -4 },
              { 71962, 10, -4 },
              { 65762, 10, -4 },
              { 3732, 10, -3 }
            },
            y {
              { 4, 10, 0 },
              { -3, 10, 0 },
              { -5, 10, 0 },
              { 15, 10, -1 },
              { -35, 10, -1 },
              { 4, 10, 0 },
              { 4, 10, 0 },
              { 15, 10, -1 },
              { -0, 10, 0 },
              { -0, 10, 0 },
              { -2, 10, 0 },
              { 1, 10, 0 },
              { -5, 10, -1 },
              { -5, 10, -1 },
              { -15, 10, -1 },
              { -15, 10, -1 },
              { 1, 10, 0 },
              { -3, 10, 0 },
              { 15, 10, -1 },
              { -35, 10, -1 },
              { 25, 10, -1 },
              { 3, 10, 0 },
              { 1, 10, 0 },
              { 15, 10, -1 },
              { 25, 10, -1 },
              { -3, 10, 0 },
              { -45, 10, -1 },
              { 5, 10, 0 },
              { -35, 10, -1 },
              { -5, 10, 0 },
              { -45, 10, -1 },
              { 826, 10, -4 },
              { -6077, 10, -4 },
              { -6077, 10, -4 },
              { 826, 10, -4 },
              { -13923, 10, -4 },
              { -20826, 10, -4 },
              { -20826, 10, -4 },
              { -13923, 10, -4 },
              { 281, 10, -2 },
              { 38, 10, -2 },
              { 281, 10, -2 },
              { -238, 10, -2 },
              { -481, 10, -2 },
              { 5, 10, 0 },
              { 562, 10, -2 },
              { 5, 10, 0 },
              { -562, 10, -2 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                19,
                19,
                20,
                20,
                21,
                22,
                23,
                24,
                26,
                27,
                29,
                30
              },
              aid2 {
                21,
                23,
                26,
                27,
                22,
                25,
                24,
                25,
                29,
                30,
                31,
                31
              }
            }
          }
        }
      }
    },
    charge 0,
    props {
      {
        urn {
          label "Compound",
          name "Canonicalized",
          datatype uint,
          release "2019.01.04"
        },
        value ival 1
      },
      {
        urn {
          label "Compound Complexity",
          datatype double,
          implementation "E_COMPLEXITY",
          version "3.4.6.11",
          software "Cactvs",
          source "xemistry.com",
          release "2019.06.18"
        },
        value fval { 806, 10, 0 }
      },
      {
        urn {
          label "Count",
          name "Hydrogen Bond Acceptor",
          datatype uint,
          implementation "E_NHACCEPTORS",
          version "3.4.6.11",
          software "Cactvs",
          source "xemistry.com",
          release "2019.06.18"
        },
        value ival 8
      },
      {
        urn {
          label "Count",
          name "Hydrogen Bond Donor",
          datatype uint,
          implementation "E_NHDONORS",
          version "3.4.6.11",
          software "Cactvs",
          source "xemistry.com",
          release "2019.06.18"
        },
        value ival 0
      },
      {
        urn {
          label "Count",
          name "Rotatable Bond",
          datatype uint,
          implementation "E_NROTBONDS",
          version "3.4.6.11",
          software "Cactvs",
          source "xemistry.com",
          release "2019.06.18"
        },
        value ival 3
      },
      {
        urn {
          label "Fingerprint",
          name "SubStructure Keys",
          datatype fingerprint,
          parameters "extended 2",
          implementation "E_SCREEN",
          version "3.4.6.11",
          software "Cactvs",
          source "xemistry.com",
          release "2019.06.18"
        },
        value binary '00000371E07B39804000000000000000000000000000000000003C60
80000000000000014000001F04040000000C08C1D80CB2C18310400A890225525370C20000240A
102888190864CA086032A0959194210C60860088C9871C88008E000000C0200000000000018040
000000000000000000'H
      },
      {
        urn {
          label "IUPAC Name",
          name "Allowed",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "(3,4-difluorophenyl)-[4-(3-methylsulfonyl-5-nitro-benzoyl)
piperazin-1-yl]methanone"
      },
      {
        urn {
          label "IUPAC Name",
          name "CAS-like Style",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "(3,4-difluorophenyl)-[4-[(3-methylsulfonyl-5-nitrophenyl)-
oxomethyl]-1-piperazinyl]methanone"
      },
      {
        urn {
          label "IUPAC Name",
          name "Markup",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "(3,4-difluorophenyl)-[4-(3-methylsulfonyl-5-nitrobenzoyl)p
iperazin-1-yl]methanone"
      },
      {
        urn {
          label "IUPAC Name",
          name "Preferred",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "(3,4-difluorophenyl)-[4-(3-methylsulfonyl-5-nitrobenzoyl)p
iperazin-1-yl]methanone"
      },
      {
        urn {
          label "IUPAC Name",
          name "Systematic",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "[3,4-bis(fluoranyl)phenyl]-[4-(3-methylsulfonyl-5-nitro-ph
enyl)carbonylpiperazin-1-yl]methanone"
      },
      {
        urn {
          label "IUPAC Name",
          name "Traditional",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "(3,4-difluorophenyl)-[4-(3-mesyl-5-nitro-benzoyl)piperazin
o]methanone"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.5",
          software "InChI",
          source "iupac.org",
          release "2019.06.18"
        },
        value sval "InChI=1S/C19H17F2N3O6S/c1-31(29,30)15-9-13(8-14(11-15)24(2
7)28)19(26)23-6-4-22(5-7-23)18(25)12-2-3-16(20)17(21)10-12/h2-3,8-11H,4-7H2,1H3"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.5",
          software "InChI",
          source "iupac.org",
          release "2019.06.18"
        },
        value sval "UOGDPLUJLRXPAZ-UHFFFAOYSA-N"
      },
      {
        urn {
          label "Log P",
          name "XLogP3-AA",
          datatype double,
          version "3.0",
          source "sioc-ccbg.ac.cn",
          release "2019.06.18"
        },
        value fval { 16, 10, -1 }
      },
      {
        urn {
          label "Mass",
          name "Exact",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "453.08061277"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2019.06.18"
        },
        value sval "C19H17F2N3O6S"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "453.4"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.1.5",
          software "OEChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "CS(=O)(=O)C1=CC(=CC(=C1)[N+](=O)[O-])C(=O)N2CCN(CC2)C(=O)C
3=CC(=C(C=C3)F)F"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.1.5",
          software "OEChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "CS(=O)(=O)C1=CC(=CC(=C1)[N+](=O)[O-])C(=O)N2CCN(CC2)C(=O)C
3=CC(=C(C=C3)F)F"
      },
      {
        urn {
          label "Topological",
          name "Polar Surface Area",
          datatype double,
          implementation "E_TPSA",
          version "3.4.6.11",
          software "Cactvs",
          source "xemistry.com",
          release "2019.06.18"
        },
        value fval { 129, 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 "453.08061277"
      }
    },
    count {
      heavy-atom 31,
      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
    }
  }
}