PC-Compounds ::= {
  {
    id {
      id cid 40990879
    },
    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,
        39,
        40,
        41,
        42,
        43,
        44,
        45,
        46,
        47,
        48,
        49
      },
      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,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        3,
        4,
        5,
        6,
        6,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        12,
        12,
        13,
        13,
        14,
        15,
        15,
        15,
        16,
        16,
        17,
        17,
        19,
        21,
        21,
        22,
        22,
        24,
        24,
        25,
        25,
        26,
        27,
        27,
        28,
        28,
        29,
        29,
        31,
        31,
        32,
        32
      },
      aid2 {
        13,
        20,
        33,
        18,
        20,
        23,
        30,
        49,
        30,
        11,
        12,
        16,
        15,
        18,
        20,
        23,
        27,
        44,
        14,
        17,
        21,
        22,
        14,
        18,
        34,
        23,
        35,
        36,
        19,
        37,
        19,
        38,
        39,
        24,
        40,
        25,
        41,
        26,
        42,
        26,
        43,
        30,
        28,
        29,
        31,
        45,
        32,
        46,
        33,
        47,
        33,
        48
      },
      order {
        single,
        single,
        single,
        double,
        double,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single
      }
    },
    stereo {
      planar {
        left 13,
        ltop 1,
        lbottom 18,
        right 14,
        rtop 11,
        rbottom 34,
        parity any,
        type planar
      }
    },
    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,
          39,
          40,
          41,
          42,
          43,
          44,
          45,
          46,
          47,
          48,
          49
        },
        conformers {
          {
            x {
              { 52647, 10, -4 },
              { 108701, 10, -4 },
              { 67541, 10, -4 },
              { 63862, 10, -4 },
              { 76609, 10, -4 },
              { 2, 10, 0 },
              { 3732, 10, -3 },
              { 2866, 10, -3 },
              { 68474, 10, -4 },
              { 92432, 10, -4 },
              { 3675, 10, -3 },
              { 2866, 10, -3 },
              { 53692, 10, -4 },
              { 46261, 10, -4 },
              { 78419, 10, -4 },
              { 2057, 10, -3 },
              { 3366, 10, -3 },
              { 63474, 10, -4 },
              { 2366, 10, -3 },
              { 61783, 10, -4 },
              { 3732, 10, -3 },
              { 2, 10, 0 },
              { 82486, 10, -4 },
              { 3732, 10, -3 },
              { 2, 10, 0 },
              { 2866, 10, -3 },
              { 96499, 10, -4 },
              { 90621, 10, -4 },
              { 106444, 10, -4 },
              { 2866, 10, -3 },
              { 94689, 10, -4 },
              { 110512, 10, -4 },
              { 104634, 10, -4 },
              { 4755, 10, -3 },
              { 77987, 10, -4 },
              { 84435, 10, -4 },
              { 14674, 10, -4 },
              { 37304, 10, -4 },
              { 20016, 10, -4 },
              { 4269, 10, -3 },
              { 14631, 10, -4 },
              { 4269, 10, -3 },
              { 14631, 10, -4 },
              { 96076, 10, -4 },
              { 84455, 10, -4 },
              { 110089, 10, -4 },
              { 91044, 10, -4 },
              { 116678, 10, -4 },
              { 2, 10, 0 }
            },
            y {
              { 1311, 10, -3 },
              { 57514, 10, -4 },
              { -805, 10, -3 },
              { 26959, 10, -4 },
              { 28017, 10, -4 },
              { -51314, 10, -4 },
              { -51314, 10, -4 },
              { -6314, 10, -4 },
              { 9746, 10, -4 },
              { 20972, 10, -4 },
              { -436, 10, -4 },
              { -16314, 10, -4 },
              { 3165, 10, -4 },
              { -3526, 10, -4 },
              { 10791, 10, -4 },
              { -436, 10, -4 },
              { 9074, 10, -4 },
              { 1086, 10, -4 },
              { 9074, 10, -4 },
              { 17178, 10, -4 },
              { -21314, 10, -4 },
              { -21314, 10, -4 },
              { 19927, 10, -4 },
              { -31314, 10, -4 },
              { -31314, 10, -4 },
              { -36314, 10, -4 },
              { 30108, 10, -4 },
              { 38198, 10, -4 },
              { 31153, 10, -4 },
              { -46314, 10, -4 },
              { 47333, 10, -4 },
              { 40288, 10, -4 },
              { 48379, 10, -4 },
              { -9591, 10, -4 },
              { 4607, 10, -4 },
              { 9292, 10, -4 },
              { -2352, 10, -4 },
              { 1409, 10, -3 },
              { 1409, 10, -3 },
              { -18214, 10, -4 },
              { -18214, 10, -4 },
              { -34414, 10, -4 },
              { -34414, 10, -4 },
              { 15956, 10, -4 },
              { 3755, 10, -3 },
              { 26137, 10, -4 },
              { 52349, 10, -4 },
              { 40936, 10, -4 },
              { -57514, 10, -4 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                crossed,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                8,
                8,
                11,
                12,
                12,
                13,
                16,
                17,
                21,
                22,
                24,
                25,
                27,
                27,
                28,
                29,
                31,
                32
              },
              aid2 {
                11,
                16,
                17,
                21,
                22,
                14,
                19,
                19,
                24,
                25,
                26,
                26,
                28,
                29,
                31,
                32,
                33,
                33
              }
            }
          }
        }
      }
    },
    charge 0,
    props {
      {
        urn {
          label "Compound",
          name "Canonicalized",
          datatype uint,
          release "2021.05.07"
        },
        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 { 821, 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 2
      },
      {
        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 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 "2021.05.07"
        },
        value binary '00000371E07B3900400000000000000000000000000162C000003060
0000000000000001D000001F04100800000C08C1DE0C3CC893CC1208A80335F75C008280207502
3008D821B86CD80866F2C095B194710864D621C8D98798D9239E08000000000000001000000000
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 "4-[2-[[3-[2-(4-fluoroanilino)-2-oxo-ethyl]-2,4-dioxo-thiaz
olidin-5-ylidene]methyl]pyrrol-1-yl]benzoic acid"
      },
      {
        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 "4-[2-[[3-[2-(4-fluoroanilino)-2-oxoethyl]-2,4-dioxo-5-thia
zolidinylidene]methyl]-1-pyrrolyl]benzoic acid"
      },
      {
        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 "4-[2-[[3-[2-(4-fluoroanilino)-2-oxoethyl]-2,4-dioxo-1,3-th
iazolidin-5-ylidene]methyl]pyrrol-1-yl]benzoic acid"
      },
      {
        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 "4-[2-[[3-[2-(4-fluoroanilino)-2-oxoethyl]-2,4-dioxo-1,3-th
iazolidin-5-ylidene]methyl]pyrrol-1-yl]benzoic acid"
      },
      {
        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 "4-[2-[[3-[2-[(4-fluorophenyl)amino]-2-oxidanylidene-ethyl]
-2,4-bis(oxidanylidene)-1,3-thiazolidin-5-ylidene]methyl]pyrrol-1-yl]benzoic
 acid"
      },
      {
        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 "4-[2-[[3-[2-(4-fluoroanilino)-2-keto-ethyl]-2,4-diketo-thi
azolidin-5-ylidene]methyl]pyrrol-1-yl]benzoic acid"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "InChI=1S/C23H16FN3O5S/c24-15-5-7-16(8-6-15)25-20(28)13-27-
21(29)19(33-23(27)32)12-18-2-1-11-26(18)17-9-3-14(4-10-17)22(30)31/h1-12H,13H2
,(H,25,28)(H,30,31)"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "KKJFAXGSYKSEJR-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 { 33, 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 "465.07946996"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "C23H16FN3O5S"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "465.5"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "C1=CN(C(=C1)C=C2C(=O)N(C(=O)S2)CC(=O)NC3=CC=C(C=C3)F)C4=CC
=C(C=C4)C(=O)O"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "C1=CN(C(=C1)C=C2C(=O)N(C(=O)S2)CC(=O)NC3=CC=C(C=C3)F)C4=CC
=C(C=C4)C(=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 "2021.05.07"
        },
        value fval { 134, 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 "465.07946996"
      }
    },
    count {
      heavy-atom 33,
      atom-chiral 0,
      atom-chiral-def 0,
      atom-chiral-undef 0,
      bond-chiral 1,
      bond-chiral-def 0,
      bond-chiral-undef 1,
      isotope-atom 0,
      covalent-unit 1,
      tautomers -1
    }
  }
}