PC-Compounds ::= {
  {
    id {
      id cid 647599
    },
    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
      },
      element {
        s,
        f,
        o,
        o,
        o,
        o,
        o,
        n,
        n,
        n,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        1,
        1,
        2,
        5,
        5,
        6,
        6,
        7,
        8,
        8,
        9,
        10,
        10,
        10,
        11,
        11,
        12,
        13,
        13,
        15,
        15,
        16,
        16,
        17,
        17,
        18,
        18,
        20,
        21,
        22,
        22,
        23,
        23,
        24
      },
      aid2 {
        3,
        4,
        8,
        11,
        19,
        14,
        20,
        21,
        24,
        20,
        9,
        12,
        14,
        12,
        30,
        31,
        15,
        16,
        13,
        14,
        25,
        17,
        26,
        18,
        27,
        19,
        28,
        19,
        29,
        21,
        22,
        23,
        32,
        24,
        33,
        34
      },
      order {
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        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
        },
        conformers {
          {
            x {
              { 45778, 10, -4 },
              { 45778, 10, -4 },
              { 55778, 10, -4 },
              { 35778, 10, -4 },
              { 34901, 10, -4 },
              { 3618, 10, -3 },
              { 48913, 10, -4 },
              { 45778, 10, -4 },
              { 37688, 10, -4 },
              { 63379, 10, -4 },
              { 45778, 10, -4 },
              { 53869, 10, -4 },
              { 50778, 10, -4 },
              { 40778, 10, -4 },
              { 54439, 10, -4 },
              { 37118, 10, -4 },
              { 54439, 10, -4 },
              { 37118, 10, -4 },
              { 45778, 10, -4 },
              { 38968, 10, -4 },
              { 3309, 10, -3 },
              { 2309, 10, -3 },
              { 2, 10, 0 },
              { 2809, 10, -3 },
              { 54423, 10, -4 },
              { 59808, 10, -4 },
              { 31749, 10, -4 },
              { 59808, 10, -4 },
              { 31749, 10, -4 },
              { 67987, 10, -4 },
              { 64668, 10, -4 },
              { 19446, 10, -4 },
              { 14103, 10, -4 },
              { 2809, 10, -3 }
            },
            y {
              { -13046, 10, -4 },
              { -53046, 10, -4 },
              { -13046, 10, -4 },
              { -13046, 10, -4 },
              { 20432, 10, -4 },
              { 47168, 10, -4 },
              { 30613, 10, -4 },
              { -3046, 10, -4 },
              { 2832, 10, -4 },
              { -259, 10, -4 },
              { -23046, 10, -4 },
              { 2832, 10, -4 },
              { 12342, 10, -4 },
              { 12342, 10, -4 },
              { -28046, 10, -4 },
              { -28046, 10, -4 },
              { -38046, 10, -4 },
              { -38046, 10, -4 },
              { -43046, 10, -4 },
              { 29568, 10, -4 },
              { 37658, 10, -4 },
              { 37658, 10, -4 },
              { 47168, 10, -4 },
              { 53046, 10, -4 },
              { 17358, 10, -4 },
              { -24946, 10, -4 },
              { -24946, 10, -4 },
              { -41146, 10, -4 },
              { -41146, 10, -4 },
              { 389, 10, -3 },
              { -6323, 10, -4 },
              { 32642, 10, -4 },
              { 49084, 10, -4 },
              { 59246, 10, -4 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                6,
                6,
                8,
                8,
                9,
                11,
                11,
                12,
                13,
                15,
                16,
                17,
                18,
                21,
                22,
                23
              },
              aid2 {
                21,
                24,
                9,
                12,
                14,
                15,
                16,
                13,
                14,
                17,
                18,
                19,
                19,
                22,
                23,
                24
              }
            }
          }
        }
      }
    },
    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 { 561, 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 8
      },
      {
        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 1
      },
      {
        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 5
      },
      {
        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 '00000371C07339004000000000000000000000000001624000003000
0000000000000001F000001F04184000000804A1D20A31BD90400442AA00AAF2E872D20C122422
001C9839766CD80D263284755E8ABF20B6D8190AA9878826080000000000000000000000000000
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 "[5-amino-1-(4-fluorophenyl)sulfonyl-pyrazol-3-yl]
 furan-2-carboxylate"
      },
      {
        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 "2-furancarboxylic acid
 [5-amino-1-(4-fluorophenyl)sulfonyl-3-pyrazolyl] 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 "[5-amino-1-(4-fluorophenyl)sulfonylpyrazol-3-yl]
 furan-2-carboxylate"
      },
      {
        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-amino-1-(4-fluorophenyl)sulfonylpyrazol-3-yl]
 furan-2-carboxylate"
      },
      {
        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-azanyl-1-(4-fluorophenyl)sulfonyl-pyrazol-3-yl]
 furan-2-carboxylate"
      },
      {
        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 "furan-2-carboxylic acid
 [5-amino-1-(4-fluorophenyl)sulfonyl-pyrazol-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/C14H10FN3O5S/c15-9-3-5-10(6-4-9)24(20,21)18-12(16
)8-13(17-18)23-14(19)11-2-1-7-22-11/h1-8H,16H2"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "YHILZMQMDKTBFN-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 { 29, 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 "351.03251976"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "C14H10FN3O5S"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "351.31"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "C1=COC(=C1)C(=O)OC2=NN(C(=C2)N)S(=O)(=O)C3=CC=C(C=C3)F"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "C1=COC(=C1)C(=O)OC2=NN(C(=C2)N)S(=O)(=O)C3=CC=C(C=C3)F"
      },
      {
        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 { 126, 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 "351.03251976"
      }
    },
    count {
      heavy-atom 24,
      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
    }
  }
}