PC-Compounds ::= {
  {
    id {
      id cid 65679
    },
    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
      },
      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,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        1,
        1,
        2,
        2,
        5,
        6,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        10,
        10,
        11,
        11,
        12,
        12,
        15,
        15,
        15,
        16,
        16,
        17,
        17,
        19,
        19,
        20,
        21,
        22,
        22,
        23,
        23,
        24,
        24,
        25
      },
      aid2 {
        3,
        4,
        7,
        11,
        13,
        18,
        14,
        18,
        10,
        15,
        14,
        18,
        21,
        21,
        24,
        13,
        14,
        12,
        16,
        13,
        17,
        26,
        27,
        28,
        19,
        29,
        20,
        30,
        20,
        31,
        32,
        22,
        23,
        33,
        25,
        34,
        25,
        35,
        36
      },
      order {
        double,
        double,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        double,
        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
        },
        conformers {
          {
            x {
              { 81282, 10, -4 },
              { 55022, 10, -4 },
              { 86282, 10, -4 },
              { 91282, 10, -4 },
              { 55138, 10, -4 },
              { 3732, 10, -3 },
              { 72622, 10, -4 },
              { 45961, 10, -4 },
              { 37359, 10, -4 },
              { 63961, 10, -4 },
              { 81282, 10, -4 },
              { 72622, 10, -4 },
              { 63961, 10, -4 },
              { 55022, 10, -4 },
              { 72622, 10, -4 },
              { 90382, 10, -4 },
              { 72461, 10, -4 },
              { 45961, 10, -4 },
              { 90462, 10, -4 },
              { 81441, 10, -4 },
              { 3732, 10, -3 },
              { 28641, 10, -4 },
              { 2, 10, 0 },
              { 28718, 10, -4 },
              { 20038, 10, -4 },
              { 66422, 10, -4 },
              { 72622, 10, -4 },
              { 78822, 10, -4 },
              { 95715, 10, -4 },
              { 67056, 10, -4 },
              { 95844, 10, -4 },
              { 81418, 10, -4 },
              { 28617, 10, -4 },
              { 14619, 10, -4 },
              { 28742, 10, -4 },
              { 14681, 10, -4 }
            },
            y {
              { -5209, 10, -4 },
              { 10138, 10, -4 },
              { -13869, 10, -4 },
              { -5209, 10, -4 },
              { -20555, 10, -4 },
              { 10033, 10, -4 },
              { -10209, 10, -4 },
              { -5417, 10, -4 },
              { -2045, 10, -3 },
              { -5209, 10, -4 },
              { 4791, 10, -4 },
              { 9791, 10, -4 },
              { 4791, 10, -4 },
              { -10556, 10, -4 },
              { -20209, 10, -4 },
              { 986, 10, -3 },
              { 20206, 10, -4 },
              { 4999, 10, -4 },
              { 20276, 10, -4 },
              { 25484, 10, -4 },
              { -1045, 10, -3 },
              { -5484, 10, -4 },
              { -10517, 10, -4 },
              { -25484, 10, -4 },
              { -20517, 10, -4 },
              { -20209, 10, -4 },
              { -26409, 10, -4 },
              { -20209, 10, -4 },
              { 6698, 10, -4 },
              { 23244, 10, -4 },
              { 23355, 10, -4 },
              { 31684, 10, -4 },
              { 716, 10, -4 },
              { -7438, 10, -4 },
              { -31684, 10, -4 },
              { -23638, 10, -4 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                2,
                2,
                8,
                8,
                9,
                9,
                10,
                10,
                11,
                11,
                12,
                16,
                17,
                19,
                21,
                22,
                23,
                24
              },
              aid2 {
                13,
                18,
                14,
                18,
                21,
                24,
                13,
                14,
                12,
                16,
                17,
                19,
                20,
                20,
                22,
                23,
                25,
                25
              }
            }
          }
        }
      }
    },
    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 { 741, 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 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 1
      },
      {
        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 '00000371C07B38004000000000000000000000000000000000003C40
81000000000000B1C000001E04004000000C0CC1DA043FB993081402A80237777C70C288393122
2009D838B86CD88866E2C0B9B99C30086CC523C8E92790C0200E00000000000400000000000000
080000000000000000'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 "5-methyl-6,6-dioxo-3-(2-pyridyl)-[1,3]oxazino[5,6-c][1,2]b
enzothiazine-2,4-dione"
      },
      {
        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 "5-methyl-6,6-dioxo-3-(2-pyridinyl)-[1,3]oxazino[5,6-c][1,2
]benzothiazine-2,4-dione"
      },
      {
        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 "5-methyl-6,6-dioxo-3-pyridin-2-yl-[1,3]oxazino[5,6-c][1,2]
benzothiazine-2,4-dione"
      },
      {
        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 "5-methyl-6,6-dioxo-3-pyridin-2-yl-[1,3]oxazino[5,6-c][1,2]
benzothiazine-2,4-dione"
      },
      {
        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 "5-methyl-6,6-bis(oxidanylidene)-3-pyridin-2-yl-[1,3]oxazin
o[5,6-c][1,2]benzothiazine-2,4-dione"
      },
      {
        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 "6,6-diketo-5-methyl-3-(2-pyridyl)-[1,3]oxazino[5,6-c][1,2]
benzothiazine-2,4-quinone"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "InChI=1S/C16H11N3O5S/c1-18-13-14(10-6-2-3-7-11(10)25(18,22
)23)24-16(21)19(15(13)20)12-8-4-5-9-17-12/h2-9H,1H3"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "OEHFRZLKGRKFAS-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 { 12, 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 "357.04194163"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "C16H11N3O5S"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "357.3"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "CN1C2=C(C3=CC=CC=C3S1(=O)=O)OC(=O)N(C2=O)C4=CC=CC=N4"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "CN1C2=C(C3=CC=CC=C3S1(=O)=O)OC(=O)N(C2=O)C4=CC=CC=N4"
      },
      {
        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 { 105, 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 "357.04194163"
      }
    },
    count {
      heavy-atom 25,
      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
    }
  }
}