PC-Compounds ::= {
  {
    id {
      id cid 56457880
    },
    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
      },
      element {
        s,
        s,
        f,
        o,
        o,
        o,
        o,
        o,
        n,
        n,
        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
      },
      charge {
        {
          aid 7,
          value -1
        },
        {
          aid 10,
          value 1
        }
      }
    },
    bonds {
      aid1 {
        1,
        1,
        1,
        1,
        2,
        2,
        3,
        6,
        7,
        8,
        9,
        9,
        9,
        10,
        11,
        11,
        11,
        12,
        12,
        12,
        13,
        13,
        14,
        14,
        15,
        16,
        16,
        17,
        18,
        18,
        19,
        20,
        20,
        21,
        22,
        22,
        23,
        24,
        24,
        25,
        25,
        26,
        26,
        27
      },
      aid2 {
        4,
        5,
        11,
        12,
        17,
        22,
        23,
        15,
        10,
        10,
        13,
        14,
        15,
        19,
        13,
        28,
        29,
        14,
        30,
        31,
        32,
        33,
        34,
        35,
        16,
        17,
        18,
        20,
        19,
        36,
        21,
        21,
        37,
        38,
        23,
        24,
        25,
        26,
        39,
        27,
        40,
        27,
        41,
        42
      },
      order {
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        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
        },
        conformers {
          {
            x {
              { 89282, 10, -4 },
              { 45981, 10, -4 },
              { 2866, 10, -3 },
              { 94282, 10, -4 },
              { 99282, 10, -4 },
              { 54641, 10, -4 },
              { 80622, 10, -4 },
              { 89282, 10, -4 },
              { 71962, 10, -4 },
              { 80622, 10, -4 },
              { 80622, 10, -4 },
              { 89282, 10, -4 },
              { 71962, 10, -4 },
              { 80622, 10, -4 },
              { 63301, 10, -4 },
              { 63301, 10, -4 },
              { 54641, 10, -4 },
              { 71962, 10, -4 },
              { 71962, 10, -4 },
              { 54641, 10, -4 },
              { 63301, 10, -4 },
              { 3732, 10, -3 },
              { 2866, 10, -3 },
              { 3732, 10, -3 },
              { 2, 10, 0 },
              { 2866, 10, -3 },
              { 2, 10, 0 },
              { 84607, 10, -4 },
              { 76636, 10, -4 },
              { 91403, 10, -4 },
              { 95388, 10, -4 },
              { 69841, 10, -4 },
              { 65856, 10, -4 },
              { 76636, 10, -4 },
              { 84607, 10, -4 },
              { 77331, 10, -4 },
              { 49272, 10, -4 },
              { 63301, 10, -4 },
              { 4269, 10, -3 },
              { 14631, 10, -4 },
              { 2866, 10, -3 },
              { 14631, 10, -4 }
            },
            y {
              { 2317, 10, -3 },
              { -183, 10, -3 },
              { 817, 10, -3 },
              { 3183, 10, -3 },
              { 2317, 10, -3 },
              { 1317, 10, -3 },
              { -3183, 10, -3 },
              { -1683, 10, -3 },
              { 1317, 10, -3 },
              { -2183, 10, -3 },
              { 2817, 10, -3 },
              { 1317, 10, -3 },
              { 2317, 10, -3 },
              { 817, 10, -3 },
              { 817, 10, -3 },
              { -183, 10, -3 },
              { -683, 10, -3 },
              { -683, 10, -3 },
              { -1683, 10, -3 },
              { -1683, 10, -3 },
              { -2183, 10, -3 },
              { -683, 10, -3 },
              { -183, 10, -3 },
              { -1683, 10, -3 },
              { -683, 10, -3 },
              { -2183, 10, -3 },
              { -1683, 10, -3 },
              { 32919, 10, -4 },
              { 32919, 10, -4 },
              { 7344, 10, -4 },
              { 14246, 10, -4 },
              { 28996, 10, -4 },
              { 22093, 10, -4 },
              { 342, 10, -3 },
              { 342, 10, -3 },
              { -373, 10, -3 },
              { -1993, 10, -3 },
              { -2803, 10, -3 },
              { -1993, 10, -3 },
              { -373, 10, -3 },
              { -2803, 10, -3 },
              { -1993, 10, -3 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                16,
                16,
                17,
                18,
                19,
                20,
                22,
                22,
                23,
                24,
                25,
                26
              },
              aid2 {
                17,
                18,
                20,
                19,
                21,
                21,
                23,
                24,
                25,
                26,
                27,
                27
              }
            }
          }
        }
      }
    },
    charge 0,
    props {
      {
        urn {
          label "Compound",
          name "Canonicalized",
          datatype uint,
          release "2011.09.13"
        },
        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 { 649, 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 7
      },
      {
        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 '00000371C07B39006000000000000000000000000000000000003C60
80000000000000014000001F04040000000C08C5D80CB0C18310400A890225525370C20000240A
102888190864CA082032A09591842108608600A8C9871C88008E00040040000400000008008000
080000000000000000'H
      },
      {
        urn {
          label "IUPAC Name",
          name "Allowed",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "(1,1-dioxo-1,4-thiazinan-4-yl)-[2-(2-fluorophenyl)sulfanyl
-5-nitro-phenyl]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 "(1,1-dioxo-1,4-thiazinan-4-yl)-[2-[(2-fluorophenyl)thio]-5
-nitrophenyl]methanone"
      },
      {
        urn {
          label "IUPAC Name",
          name "Markup",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "(1,1-dioxo-1,4-thiazinan-4-yl)-[2-(2-fluorophenyl)sulfanyl
-5-nitrophenyl]methanone"
      },
      {
        urn {
          label "IUPAC Name",
          name "Preferred",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "(1,1-dioxo-1,4-thiazinan-4-yl)-[2-(2-fluorophenyl)sulfanyl
-5-nitrophenyl]methanone"
      },
      {
        urn {
          label "IUPAC Name",
          name "Systematic",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "[1,1-bis(oxidanylidene)-1,4-thiazinan-4-yl]-[2-(2-fluoroph
enyl)sulfanyl-5-nitro-phenyl]methanone"
      },
      {
        urn {
          label "IUPAC Name",
          name "Traditional",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "(1,1-diketo-1,4-thiazinan-4-yl)-[2-[(2-fluorophenyl)thio]-
5-nitro-phenyl]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/C17H15FN2O5S2/c18-14-3-1-2-4-16(14)26-15-6-5-12(2
0(22)23)11-13(15)17(21)19-7-9-27(24,25)10-8-19/h1-6,11H,7-10H2"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.5",
          software "InChI",
          source "iupac.org",
          release "2019.06.18"
        },
        value sval "DZZZWFKARHWELV-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 { 25, 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 "410.04064209"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2019.06.18"
        },
        value sval "C17H15FN2O5S2"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "410.4"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.1.5",
          software "OEChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "C1CS(=O)(=O)CCN1C(=O)C2=C(C=CC(=C2)[N+](=O)[O-])SC3=CC=CC=
C3F"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.1.5",
          software "OEChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "C1CS(=O)(=O)CCN1C(=O)C2=C(C=CC(=C2)[N+](=O)[O-])SC3=CC=CC=
C3F"
      },
      {
        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 { 134, 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 "410.04064209"
      }
    },
    count {
      heavy-atom 27,
      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
    }
  }
}