PC-Compounds ::= {
  {
    id {
      id cid 40990885
    },
    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,
        50,
        51,
        52
      },
      element {
        s,
        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,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        3,
        4,
        5,
        5,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        11,
        11,
        12,
        12,
        13,
        14,
        14,
        14,
        15,
        15,
        17,
        17,
        18,
        20,
        20,
        21,
        21,
        23,
        23,
        24,
        24,
        25,
        25,
        26,
        27,
        27,
        28,
        28,
        29,
        29,
        29,
        30,
        31,
        33,
        33,
        33
      },
      aid2 {
        12,
        19,
        16,
        19,
        22,
        32,
        52,
        32,
        10,
        11,
        15,
        14,
        16,
        19,
        22,
        25,
        42,
        13,
        17,
        20,
        21,
        13,
        16,
        34,
        22,
        35,
        36,
        18,
        37,
        18,
        38,
        39,
        23,
        40,
        24,
        41,
        26,
        43,
        26,
        44,
        27,
        28,
        32,
        30,
        45,
        31,
        46,
        30,
        31,
        33,
        47,
        48,
        49,
        50,
        51
      },
      order {
        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,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      planar {
        left 12,
        ltop 1,
        lbottom 16,
        right 13,
        rtop 10,
        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,
          50,
          51,
          52
        },
        conformers {
          {
            x {
              { 77864, 10, -4 },
              { 6297, 10, -3 },
              { 6665, 10, -3 },
              { 53903, 10, -4 },
              { 110512, 10, -4 },
              { 93191, 10, -4 },
              { 101851, 10, -4 },
              { 62038, 10, -4 },
              { 3808, 10, -3 },
              { 93761, 10, -4 },
              { 101851, 10, -4 },
              { 76819, 10, -4 },
              { 84251, 10, -4 },
              { 52092, 10, -4 },
              { 109942, 10, -4 },
              { 67038, 10, -4 },
              { 96851, 10, -4 },
              { 106851, 10, -4 },
              { 68729, 10, -4 },
              { 110512, 10, -4 },
              { 93191, 10, -4 },
              { 48025, 10, -4 },
              { 110512, 10, -4 },
              { 93191, 10, -4 },
              { 34013, 10, -4 },
              { 101851, 10, -4 },
              { 3989, 10, -3 },
              { 24067, 10, -4 },
              { 25878, 10, -4 },
              { 35823, 10, -4 },
              { 2, 10, 0 },
              { 101851, 10, -4 },
              { 2181, 10, -3 },
              { 82962, 10, -4 },
              { 46077, 10, -4 },
              { 52525, 10, -4 },
              { 115838, 10, -4 },
              { 93207, 10, -4 },
              { 110496, 10, -4 },
              { 115881, 10, -4 },
              { 87822, 10, -4 },
              { 34436, 10, -4 },
              { 115881, 10, -4 },
              { 87822, 10, -4 },
              { 46056, 10, -4 },
              { 20423, 10, -4 },
              { 39467, 10, -4 },
              { 13834, 10, -4 },
              { 27474, 10, -4 },
              { 19289, 10, -4 },
              { 16146, 10, -4 },
              { 110512, 10, -4 }
            },
            y {
              { 1311, 10, -3 },
              { -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 },
              { 1086, 10, -4 },
              { 9074, 10, -4 },
              { 9074, 10, -4 },
              { 17178, 10, -4 },
              { -21314, 10, -4 },
              { -21314, 10, -4 },
              { 19927, 10, -4 },
              { -31314, 10, -4 },
              { -31314, 10, -4 },
              { 30108, 10, -4 },
              { -36314, 10, -4 },
              { 38198, 10, -4 },
              { 31153, 10, -4 },
              { 48379, 10, -4 },
              { 47333, 10, -4 },
              { 40288, 10, -4 },
              { -46314, 10, -4 },
              { 57514, 10, -4 },
              { -9591, 10, -4 },
              { 9292, 10, -4 },
              { 4607, 10, -4 },
              { -2352, 10, -4 },
              { 1409, 10, -3 },
              { 1409, 10, -3 },
              { -18214, 10, -4 },
              { -18214, 10, -4 },
              { 15956, 10, -4 },
              { -34414, 10, -4 },
              { -34414, 10, -4 },
              { 3755, 10, -3 },
              { 26137, 10, -4 },
              { 52349, 10, -4 },
              { 40936, 10, -4 },
              { 60036, 10, -4 },
              { 63178, 10, -4 },
              { 54992, 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 {
                7,
                7,
                10,
                11,
                11,
                12,
                15,
                17,
                20,
                21,
                23,
                24,
                25,
                25,
                27,
                28,
                29,
                29
              },
              aid2 {
                10,
                15,
                17,
                20,
                21,
                13,
                18,
                18,
                23,
                24,
                26,
                26,
                27,
                28,
                30,
                31,
                30,
                31
              }
            }
          }
        }
      }
    },
    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 { 815, 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 6
      },
      {
        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 '00000371E07B3800400000000000000000000000000162C000003060
0000000000000001D000001E04100800000C08C1DE043EC893CC1208A80335F75C008280207502
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-methylanilino)-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-methylanilino)-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-methylanilino)-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-methylanilino)-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-methylphenyl)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-[[2,4-diketo-3-[2-keto-2-(p-toluidino)ethyl]thiazolid
in-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/C24H19N3O5S/c1-15-4-8-17(9-5-15)25-21(28)14-27-22
(29)20(33-24(27)32)13-19-3-2-12-26(19)18-10-6-16(7-11-18)23(30)31/h2-13H,14H2,
1H3,(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 "RIPFUVFCDWELBT-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 { 36, 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 "461.10454189"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "C24H19N3O5S"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "461.5"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "CC1=CC=C(C=C1)NC(=O)CN2C(=O)C(=CC3=CC=CN3C4=CC=C(C=C4)C(=O
)O)SC2=O"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "CC1=CC=C(C=C1)NC(=O)CN2C(=O)C(=CC3=CC=CN3C4=CC=C(C=C4)C(=O
)O)SC2=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 "461.10454189"
      }
    },
    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
    }
  }
}