PC-Compounds ::= {
  {
    id {
      id cid 7217941
    },
    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,
        o,
        o,
        n,
        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
      },
      charge {
        {
          aid 6,
          value -1
        },
        {
          aid 8,
          value 1
        }
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        9,
        10,
        10,
        11,
        11,
        12,
        12,
        13,
        13,
        14,
        14,
        14,
        15,
        15,
        17,
        18,
        18,
        19,
        19,
        21,
        21,
        22,
        23,
        25,
        25,
        26,
        26,
        27
      },
      aid2 {
        12,
        24,
        11,
        17,
        13,
        20,
        16,
        20,
        8,
        8,
        21,
        24,
        25,
        24,
        26,
        12,
        15,
        28,
        29,
        16,
        17,
        18,
        19,
        20,
        16,
        30,
        31,
        22,
        32,
        23,
        33,
        22,
        23,
        34,
        35,
        27,
        36,
        27,
        37,
        38
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        double,
        single,
        single,
        double,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        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
        },
        conformers {
          {
            x {
              { 106603, 10, -4 },
              { 89282, 10, -4 },
              { 71962, 10, -4 },
              { 89282, 10, -4 },
              { 63301, 10, -4 },
              { 2, 10, 0 },
              { 2866, 10, -3 },
              { 2866, 10, -3 },
              { 115263, 10, -4 },
              { 123923, 10, -4 },
              { 97942, 10, -4 },
              { 106603, 10, -4 },
              { 80622, 10, -4 },
              { 54641, 10, -4 },
              { 97942, 10, -4 },
              { 89282, 10, -4 },
              { 80622, 10, -4 },
              { 45981, 10, -4 },
              { 54641, 10, -4 },
              { 63301, 10, -4 },
              { 3732, 10, -3 },
              { 3732, 10, -3 },
              { 45981, 10, -4 },
              { 115263, 10, -4 },
              { 123923, 10, -4 },
              { 132583, 10, -4 },
              { 132583, 10, -4 },
              { 112708, 10, -4 },
              { 108723, 10, -4 },
              { 103312, 10, -4 },
              { 75252, 10, -4 },
              { 45981, 10, -4 },
              { 6001, 10, -3 },
              { 31951, 10, -4 },
              { 45981, 10, -4 },
              { 123923, 10, -4 },
              { 137953, 10, -4 },
              { 137953, 10, -4 }
            },
            y {
              { -175, 10, -2 },
              { -75, 10, -2 },
              { 125, 10, -2 },
              { 225, 10, -2 },
              { -25, 10, -2 },
              { 225, 10, -2 },
              { 375, 10, -2 },
              { 275, 10, -2 },
              { -325, 10, -2 },
              { -175, 10, -2 },
              { -25, 10, -2 },
              { -75, 10, -2 },
              { 75, 10, -2 },
              { 125, 10, -2 },
              { 75, 10, -2 },
              { 125, 10, -2 },
              { -25, 10, -2 },
              { 75, 10, -2 },
              { 225, 10, -2 },
              { 75, 10, -2 },
              { 225, 10, -2 },
              { 125, 10, -2 },
              { 275, 10, -2 },
              { -225, 10, -2 },
              { -375, 10, -2 },
              { -225, 10, -2 },
              { -325, 10, -2 },
              { -8577, 10, -4 },
              { -1674, 10, -4 },
              { 106, 10, -2 },
              { -56, 10, -2 },
              { 13, 10, -2 },
              { 256, 10, -2 },
              { 94, 10, -2 },
              { 337, 10, -2 },
              { -437, 10, -2 },
              { -194, 10, -2 },
              { -356, 10, -2 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                2,
                2,
                9,
                9,
                10,
                10,
                11,
                13,
                13,
                14,
                14,
                15,
                18,
                19,
                21,
                21,
                25,
                26
              },
              aid2 {
                11,
                17,
                24,
                25,
                24,
                26,
                15,
                16,
                17,
                18,
                19,
                16,
                22,
                23,
                22,
                23,
                27,
                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 { 646, 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 9
      },
      {
        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 6
      },
      {
        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
8000000000000001C000001E04040000000C0CE5DA06BDD896185408A902B4F76F0282D8297522
B029D821786CDA882EB2C0FDDD8635086CC00348E9A798D9219E08000000000000001000000000
000000000000000000'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-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl]
 4-nitrobenzoate"
      },
      {
        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-nitrobenzoic acid
 [4-oxo-6-[(2-pyrimidinylthio)methyl]-3-pyranyl] ester"
      },
      {
        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-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl]
 4-nitrobenzoate"
      },
      {
        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-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl]
 4-nitrobenzoate"
      },
      {
        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-oxidanylidene-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-y
l] 4-nitrobenzoate"
      },
      {
        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-nitrobenzoic acid
 [4-keto-6-[(2-pyrimidylthio)methyl]pyran-3-yl] ester"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "InChI=1S/C17H11N3O6S/c21-14-8-13(10-27-17-18-6-1-7-19-17)2
5-9-15(14)26-16(22)11-2-4-12(5-3-11)20(23)24/h1-9H,10H2"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "UASIRTUMPRQVFY-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 { 22, 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 "385.03685625"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "C17H11N3O6S"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "385.4"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "C1=CN=C(N=C1)SCC2=CC(=O)C(=CO2)OC(=O)C3=CC=C(C=C3)[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 "C1=CN=C(N=C1)SCC2=CC(=O)C(=CO2)OC(=O)C3=CC=C(C=C3)[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 { 15, 10, 1 }
      },
      {
        urn {
          label "Weight",
          name "MonoIsotopic",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "385.03685625"
      }
    },
    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
    }
  }
}