PC-Compounds ::= {
  {
    id {
      id cid 56548143
    },
    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
      },
      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,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        4,
        5,
        5,
        6,
        7,
        7,
        7,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        13,
        14,
        16,
        16,
        17,
        17,
        18,
        18,
        18,
        19,
        19,
        20,
        21,
        22,
        23,
        23,
        23,
        25,
        26,
        27,
        27,
        28,
        28,
        29
      },
      aid2 {
        22,
        24,
        15,
        23,
        14,
        15,
        26,
        29,
        25,
        10,
        13,
        14,
        21,
        24,
        24,
        25,
        43,
        11,
        15,
        30,
        12,
        31,
        32,
        13,
        16,
        17,
        18,
        19,
        33,
        20,
        34,
        21,
        35,
        36,
        20,
        37,
        38,
        22,
        39,
        40,
        41,
        42,
        26,
        27,
        28,
        44,
        29,
        45,
        46
      },
      order {
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 10,
        above 7,
        top 11,
        bottom 15,
        below 30,
        parity any,
        type tetrahedral
      }
    },
    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
        },
        conformers {
          {
            x {
              { 62809, 10, -4 },
              { 67619, 10, -4 },
              { 43211, 10, -4 },
              { 67619, 10, -4 },
              { 96992, 10, -4 },
              { 70258, 10, -4 },
              { 46783, 10, -4 },
              { 72297, 10, -4 },
              { 80414, 10, -4 },
              { 52619, 10, -4 },
              { 46783, 10, -4 },
              { 3732, 10, -3 },
              { 3732, 10, -3 },
              { 49889, 10, -4 },
              { 62619, 10, -4 },
              { 2866, 10, -3 },
              { 2866, 10, -3 },
              { 59674, 10, -4 },
              { 2, 10, 0 },
              { 2, 10, 0 },
              { 62781, 10, -4 },
              { 56917, 10, -4 },
              { 77619, 10, -4 },
              { 72314, 10, -4 },
              { 79386, 10, -4 },
              { 87487, 10, -4 },
              { 87504, 10, -4 },
              { 9702, 10, -3 },
              { 102884, 10, -4 },
              { 55436, 10, -4 },
              { 52156, 10, -4 },
              { 44272, 10, -4 },
              { 2866, 10, -3 },
              { 2866, 10, -3 },
              { 65812, 10, -4 },
              { 5988, 10, -3 },
              { 14631, 10, -4 },
              { 14631, 10, -4 },
              { 50717, 10, -4 },
              { 77619, 10, -4 },
              { 83819, 10, -4 },
              { 77619, 10, -4 },
              { 86074, 10, -4 },
              { 82494, 10, -4 },
              { 98946, 10, -4 },
              { 109084, 10, -4 }
            },
            y {
              { -11829, 10, -4 },
              { 42131, 10, -4 },
              { 8475, 10, -4 },
              { 24811, 10, -4 },
              { -27291, 10, -4 },
              { -28617, 10, -4 },
              { 25424, 10, -4 },
              { 1277, 10, -4 },
              { -14586, 10, -4 },
              { 33471, 10, -4 },
              { 41518, 10, -4 },
              { 38471, 10, -4 },
              { 28471, 10, -4 },
              { 15918, 10, -4 },
              { 33471, 10, -4 },
              { 43471, 10, -4 },
              { 23471, 10, -4 },
              { 13856, 10, -4 },
              { 38471, 10, -4 },
              { 28471, 10, -4 },
              { 4351, 10, -4 },
              { -3749, 10, -4 },
              { 42131, 10, -4 },
              { -8723, 10, -4 },
              { -24534, 10, -4 },
              { -30397, 10, -4 },
              { -40397, 10, -4 },
              { -43471, 10, -4 },
              { -35371, 10, -4 },
              { 27948, 10, -4 },
              { 44611, 10, -4 },
              { 47187, 10, -4 },
              { 49671, 10, -4 },
              { 17271, 10, -4 },
              { 1473, 10, -3 },
              { 20053, 10, -4 },
              { 41571, 10, -4 },
              { 25371, 10, -4 },
              { -376, 10, -3 },
              { 35931, 10, -4 },
              { 42131, 10, -4 },
              { 48331, 10, -4 },
              { -12055, 10, -4 },
              { -4405, 10, -3 },
              { -49364, 10, -4 },
              { -3536, 10, -3 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                wavy,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                1,
                1,
                5,
                5,
                8,
                8,
                10,
                12,
                12,
                13,
                16,
                17,
                19,
                21,
                26,
                27,
                28
              },
              aid2 {
                22,
                24,
                26,
                29,
                21,
                24,
                15,
                13,
                16,
                17,
                19,
                20,
                20,
                22,
                27,
                28,
                29
              }
            }
          }
        }
      }
    },
    charge 0,
    props {
      {
        urn {
          label "Compound",
          name "Canonicalized",
          datatype uint,
          release "2011.09.13"
        },
        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 { 648, 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 1
      },
      {
        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 '00000371E07B3800400000000000000000000000000162C480003000
0000000000005801F000001E04100000000C2CE5DE06B3DD93C81448AC03ADF2FC0282F8A9652A
39098815FE6CC88E263AE4FDBF873928ECC713D8E9A798DFA39E00000000000200000000000000
040000000000000000'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 "methyl
 1-[2-[2-(furan-2-carbonylamino)thiazol-4-yl]acetyl]indoline-2-carboxylate"
      },
      {
        urn {
          label "IUPAC Name",
          name "CAS-like Style",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "1-[2-[2-[[2-furanyl(oxo)methyl]amino]-4-thiazolyl]-1-oxoet
hyl]-2,3-dihydroindole-2-carboxylic acid methyl ester"
      },
      {
        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 "methyl
 1-[2-[2-(furan-2-carbonylamino)-1,3-thiazol-4-yl]acetyl]-2,3-dihydroindole-2-
carboxylate"
      },
      {
        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 "methyl
 1-[2-[2-(furan-2-carbonylamino)-1,3-thiazol-4-yl]acetyl]-2,3-dihydroindole-2-
carboxylate"
      },
      {
        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 "methyl
 1-[2-[2-(furan-2-ylcarbonylamino)-1,3-thiazol-4-yl]ethanoyl]-2,3-dihydroindol
e-2-carboxylate"
      },
      {
        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 "1-[2-[2-(2-furoylamino)thiazol-4-yl]acetyl]indoline-2-carb
oxylic acid methyl ester"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "InChI=1S/C20H17N3O5S/c1-27-19(26)15-9-12-5-2-3-6-14(12)23(
15)17(24)10-13-11-29-20(21-13)22-18(25)16-7-4-8-28-16/h2-8,11,15H,9-10H2,1H3,(
H,21,22,25)"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "RYWISBRDTCGXPU-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 { 25, 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 "411.08889182"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "C20H17N3O5S"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "411.4"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "COC(=O)C1CC2=CC=CC=C2N1C(=O)CC3=CSC(=N3)NC(=O)C4=CC=CO4"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "COC(=O)C1CC2=CC=CC=C2N1C(=O)CC3=CSC(=N3)NC(=O)C4=CC=CO4"
      },
      {
        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 { 13, 10, 1 }
      },
      {
        urn {
          label "Weight",
          name "MonoIsotopic",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "411.08889182"
      }
    },
    count {
      heavy-atom 29,
      atom-chiral 1,
      atom-chiral-def 0,
      atom-chiral-undef 1,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers -1
    }
  }
}