PC-Compounds ::= {
  {
    id {
      id cid 1511959
    },
    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
      },
      element {
        s,
        o,
        o,
        o,
        o,
        n,
        n,
        n,
        n,
        n,
        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
      },
      charge {
        {
          aid 4,
          value -1
        },
        {
          aid 10,
          value 1
        }
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        3,
        4,
        5,
        6,
        6,
        6,
        7,
        7,
        8,
        8,
        9,
        10,
        11,
        11,
        12,
        13,
        13,
        15,
        16,
        17,
        17,
        18,
        18,
        19,
        20,
        20,
        20,
        21,
        22,
        22,
        22,
        23,
        23,
        24,
        25,
        25,
        25
      },
      aid2 {
        12,
        14,
        16,
        19,
        10,
        10,
        7,
        11,
        16,
        14,
        15,
        9,
        14,
        15,
        21,
        12,
        13,
        19,
        17,
        18,
        20,
        22,
        21,
        26,
        23,
        27,
        25,
        28,
        29,
        30,
        24,
        31,
        32,
        33,
        24,
        34,
        35,
        36,
        37,
        38
      },
      order {
        single,
        single,
        double,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        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
        },
        conformers {
          {
            x {
              { 54641, 10, -4 },
              { 45981, 10, -4 },
              { 2866, 10, -3 },
              { 2, 10, 0 },
              { 3732, 10, -3 },
              { 54641, 10, -4 },
              { 63301, 10, -4 },
              { 72764, 10, -4 },
              { 786, 10, -2 },
              { 2866, 10, -3 },
              { 45981, 10, -4 },
              { 45981, 10, -4 },
              { 3732, 10, -3 },
              { 63301, 10, -4 },
              { 72764, 10, -4 },
              { 54641, 10, -4 },
              { 3732, 10, -3 },
              { 2866, 10, -3 },
              { 3732, 10, -3 },
              { 7587, 10, -3 },
              { 2866, 10, -3 },
              { 63301, 10, -4 },
              { 2, 10, 0 },
              { 2, 10, 0 },
              { 3732, 10, -3 },
              { 4269, 10, -3 },
              { 2866, 10, -3 },
              { 81763, 10, -4 },
              { 77796, 10, -4 },
              { 69977, 10, -4 },
              { 66401, 10, -4 },
              { 68671, 10, -4 },
              { 60201, 10, -4 },
              { 14631, 10, -4 },
              { 14631, 10, -4 },
              { 3112, 10, -3 },
              { 3732, 10, -3 },
              { 4352, 10, -3 }
            },
            y {
              { -2, 10, 0 },
              { 15, 10, -1 },
              { -15, 10, -1 },
              { 3, 10, 0 },
              { 3, 10, 0 },
              { 0, 10, 0 },
              { -5, 10, -1 },
              { -18047, 10, -4 },
              { -1, 10, 0 },
              { 25, 10, -1 },
              { -5, 10, -1 },
              { -15, 10, -1 },
              { -0, 10, 0 },
              { -15, 10, -1 },
              { -1953, 10, -4 },
              { 1, 10, 0 },
              { 1, 10, 0 },
              { -5, 10, -1 },
              { -2, 10, 0 },
              { 7553, 10, -4 },
              { 15, 10, -1 },
              { 15, 10, -1 },
              { -0, 10, 0 },
              { 1, 10, 0 },
              { -3, 10, 0 },
              { 131, 10, -2 },
              { -112, 10, -2 },
              { 5626, 10, -4 },
              { 13446, 10, -4 },
              { 9479, 10, -4 },
              { 9631, 10, -4 },
              { 181, 10, -2 },
              { 20369, 10, -4 },
              { -31, 10, -2 },
              { 131, 10, -2 },
              { -3, 10, 0 },
              { -362, 10, -2 },
              { -3, 10, 0 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                7,
                7,
                8,
                8,
                9,
                13,
                13,
                17,
                18,
                21,
                23
              },
              aid2 {
                14,
                15,
                9,
                14,
                15,
                17,
                18,
                21,
                23,
                24,
                24
              }
            }
          }
        }
      }
    },
    charge 0,
    props {
      {
        urn {
          label "Compound",
          name "Canonicalized",
          datatype uint,
          release "2011.04.04"
        },
        value ival 1
      },
      {
        urn {
          label "Compound Complexity",
          datatype double,
          implementation "E_COMPLEXITY",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.05.07"
        },
        value fval { 634, 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 "2021.05.07"
        },
        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 "2021.05.07"
        },
        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 "2021.05.07"
        },
        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 "2021.05.07"
        },
        value binary '00000371C073B8004000000000000000000000000001600000003040
0000000000004001C000001E040C0000000C0C81DB0033D086185008AB02A772770092D00B6002
B03F88001064CA882822A09991842008608C0288C9471080000E00000040000000000000008000
000000000000000000'H
      },
      {
        urn {
          label "IUPAC Name",
          name "Allowed",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "1-[5-acetyl-3-methyl-6-(3-nitrophenyl)-[1,2,4]triazolo[3,4
-b][1,3,4]thiadiazin-7-yl]ethanone"
      },
      {
        urn {
          label "IUPAC Name",
          name "CAS-like Style",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "1-[5-acetyl-3-methyl-6-(3-nitrophenyl)-[1,2,4]triazolo[3,4
-b][1,3,4]thiadiazin-7-yl]ethanone"
      },
      {
        urn {
          label "IUPAC Name",
          name "Markup",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "1-[5-acetyl-3-methyl-6-(3-nitrophenyl)-[1,2,4]triazolo[3,4
-b][1,3,4]thiadiazin-7-yl]ethanone"
      },
      {
        urn {
          label "IUPAC Name",
          name "Preferred",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "1-[5-acetyl-3-methyl-6-(3-nitrophenyl)-[1,2,4]triazolo[3,4
-b][1,3,4]thiadiazin-7-yl]ethanone"
      },
      {
        urn {
          label "IUPAC Name",
          name "Systematic",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "1-[5-ethanoyl-3-methyl-6-(3-nitrophenyl)-[1,2,4]triazolo[3
,4-b][1,3,4]thiadiazin-7-yl]ethanone"
      },
      {
        urn {
          label "IUPAC Name",
          name "Traditional",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "1-[5-acetyl-3-methyl-6-(3-nitrophenyl)-[1,2,4]triazolo[3,4
-b][1,3,4]thiadiazin-7-yl]ethanone"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "InChI=1S/C15H13N5O4S/c1-8(21)14-13(11-5-4-6-12(7-11)20(23)
24)19(10(3)22)18-9(2)16-17-15(18)25-14/h4-7H,1-3H3"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "MFBJIOCCILCQCM-UHFFFAOYSA-N"
      },
      {
        urn {
          label "Log P",
          name "XLogP3-AA",
          datatype double,
          version "3.0",
          source "sioc-ccbg.ac.cn",
          release "2021.05.07"
        },
        value fval { 27, 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 "359.06882509"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "C15H13N5O4S"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "359.4"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "CC1=NN=C2N1N(C(=C(S2)C(=O)C)C3=CC(=CC=C3)[N+](=O)[O-])C(=O
)C"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "CC1=NN=C2N1N(C(=C(S2)C(=O)C)C3=CC(=CC=C3)[N+](=O)[O-])C(=O
)C"
      },
      {
        urn {
          label "Topological",
          name "Polar Surface Area",
          datatype double,
          implementation "E_TPSA",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.05.07"
        },
        value fval { 139, 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 "359.06882509"
      }
    },
    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
    }
  }
}