PC-Compounds ::= {
  {
    id {
      id cid 2473636
    },
    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
      },
      element {
        s,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        n,
        n,
        n,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      },
      charge {
        {
          aid 7,
          value -1
        },
        {
          aid 10,
          value 1
        }
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        9,
        9,
        10,
        11,
        11,
        11,
        12,
        13,
        13,
        14,
        14,
        14,
        16,
        16,
        17,
        17,
        18,
        19,
        19,
        22,
        23
      },
      aid2 {
        12,
        18,
        14,
        20,
        17,
        22,
        15,
        20,
        21,
        10,
        10,
        12,
        15,
        24,
        22,
        21,
        31,
        32,
        13,
        16,
        21,
        15,
        25,
        26,
        18,
        27,
        19,
        20,
        28,
        23,
        29,
        23,
        30
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        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
        },
        conformers {
          {
            x {
              { 59019, 10, -4 },
              { 68249, 10, -4 },
              { 77955, 10, -4 },
              { 68249, 10, -4 },
              { 59589, 10, -4 },
              { 31249, 10, -4 },
              { 101749, 10, -4 },
              { 85926, 10, -4 },
              { 50929, 10, -4 },
              { 91804, 10, -4 },
              { 25896, 10, -4 },
              { 50929, 10, -4 },
              { 42839, 10, -4 },
              { 59589, 10, -4 },
              { 59589, 10, -4 },
              { 45929, 10, -4 },
              { 7691, 10, -3 },
              { 55929, 10, -4 },
              { 86045, 10, -4 },
              { 68249, 10, -4 },
              { 33328, 10, -4 },
              { 87736, 10, -4 },
              { 92736, 10, -4 },
              { 45559, 10, -4 },
              { 57468, 10, -4 },
              { 53483, 10, -4 },
              { 42284, 10, -4 },
              { 59573, 10, -4 },
              { 87334, 10, -4 },
              { 98902, 10, -4 },
              { 2, 10, 0 },
              { 27186, 10, -4 }
            },
            y {
              { -35231, 10, -4 },
              { 647, 10, -4 },
              { 25592, 10, -4 },
              { -19353, 10, -4 },
              { 15647, 10, -4 },
              { -22359, 10, -4 },
              { 37852, 10, -4 },
              { 44897, 10, -4 },
              { -19353, 10, -4 },
              { 36807, 10, -4 },
              { -38832, 10, -4 },
              { -29353, 10, -4 },
              { -35231, 10, -4 },
              { -4353, 10, -4 },
              { -14353, 10, -4 },
              { -44742, 10, -4 },
              { 15647, 10, -4 },
              { -44742, 10, -4 },
              { 11579, 10, -4 },
              { 10647, 10, -4 },
              { -32141, 10, -4 },
              { 27671, 10, -4 },
              { 19011, 10, -4 },
              { -16253, 10, -4 },
              { 1473, 10, -4 },
              { -543, 10, -3 },
              { -49758, 10, -4 },
              { -49758, 10, -4 },
              { 5515, 10, -4 },
              { 18363, 10, -4 },
              { -36916, 10, -4 },
              { -44897, 10, -4 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                1,
                1,
                3,
                3,
                12,
                13,
                16,
                17,
                19,
                22
              },
              aid2 {
                12,
                18,
                17,
                22,
                13,
                16,
                18,
                19,
                23,
                23
              }
            }
          }
        }
      }
    },
    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 { 509, 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 2
      },
      {
        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 6
      },
      {
        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 '00000371C07338004000000000000000000000000001224000000000
0000000000000001E000001E04140000000C04A5D802B08D82D044488D02A1D25B028308806D2A
19688819466CCA0F263AE4F49F8F19A8E4D411FAE9C6BC37080800000000000000000000000000
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 "[2-[(3-carbamoyl-2-thienyl)amino]-2-oxo-ethyl]
 5-nitrofuran-2-carboxylate"
      },
      {
        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 "5-nitro-2-furancarboxylic acid
 [2-[(3-carbamoyl-2-thiophenyl)amino]-2-oxoethyl] ester"
      },
      {
        urn {
          label "IUPAC Name",
          name "Markup",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl]
 5-nitrofuran-2-carboxylate"
      },
      {
        urn {
          label "IUPAC Name",
          name "Preferred",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl]
 5-nitrofuran-2-carboxylate"
      },
      {
        urn {
          label "IUPAC Name",
          name "Systematic",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "[2-[(3-aminocarbonylthiophen-2-yl)amino]-2-oxidanylidene-e
thyl] 5-nitrofuran-2-carboxylate"
      },
      {
        urn {
          label "IUPAC Name",
          name "Traditional",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "5-nitrofuran-2-carboxylic acid
 [2-[(3-carbamoyl-2-thienyl)amino]-2-keto-ethyl] ester"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.5",
          software "InChI",
          source "iupac.org",
          release "2019.06.18"
        },
        value sval "InChI=1S/C12H9N3O7S/c13-10(17)6-3-4-23-11(6)14-8(16)5-21-1
2(18)7-1-2-9(22-7)15(19)20/h1-4H,5H2,(H2,13,17)(H,14,16)"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.5",
          software "InChI",
          source "iupac.org",
          release "2019.06.18"
        },
        value sval "MHGRGRWEYSCPAO-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 { 17, 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 "339.01612081"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2019.06.18"
        },
        value sval "C12H9N3O7S"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "339.28"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.1.5",
          software "OEChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "C1=CSC(=C1C(=O)N)NC(=O)COC(=O)C2=CC=C(O2)[N+](=O)[O-]"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.1.5",
          software "OEChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "C1=CSC(=C1C(=O)N)NC(=O)COC(=O)C2=CC=C(O2)[N+](=O)[O-]"
      },
      {
        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 { 186, 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 "339.01612081"
      }
    },
    count {
      heavy-atom 23,
      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
    }
  }
}