PC-Compounds ::= {
  {
    id {
      id cid 55448155
    },
    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,
        h,
        h,
        h,
        h,
        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,
        10,
        11,
        11,
        12,
        12,
        13,
        14,
        14,
        15,
        15,
        16,
        16,
        17,
        18,
        19,
        19,
        20,
        21,
        22,
        22,
        22,
        22,
        24,
        25,
        25,
        26,
        26,
        26,
        27,
        28,
        29,
        29,
        30,
        30,
        31
      },
      aid2 {
        21,
        24,
        19,
        23,
        17,
        23,
        28,
        31,
        27,
        11,
        13,
        17,
        20,
        24,
        25,
        27,
        46,
        11,
        12,
        32,
        33,
        34,
        35,
        13,
        14,
        15,
        16,
        36,
        18,
        37,
        18,
        20,
        19,
        38,
        39,
        40,
        21,
        41,
        23,
        25,
        42,
        43,
        26,
        44,
        45,
        47,
        48,
        49,
        28,
        29,
        30,
        50,
        31,
        51,
        52
      },
      order {
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        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,
          35,
          36,
          37,
          38,
          39,
          40,
          41,
          42,
          43,
          44,
          45,
          46,
          47,
          48,
          49,
          50,
          51,
          52
        },
        conformers {
          {
            x {
              { 2, 10, 0 },
              { 87268, 10, -4 },
              { 67698, 10, -4 },
              { 103732, 10, -4 },
              { 135459, 10, -4 },
              { 129515, 10, -4 },
              { 7127, 10, -3 },
              { 34782, 10, -4 },
              { 113051, 10, -4 },
              { 7127, 10, -3 },
              { 77106, 10, -4 },
              { 61808, 10, -4 },
              { 61808, 10, -4 },
              { 53147, 10, -4 },
              { 53147, 10, -4 },
              { 44487, 10, -4 },
              { 74376, 10, -4 },
              { 44487, 10, -4 },
              { 84161, 10, -4 },
              { 35827, 10, -4 },
              { 26691, 10, -4 },
              { 10016, 10, -3 },
              { 97053, 10, -4 },
              { 25, 10, -1 },
              { 109945, 10, -4 },
              { 20933, 10, -4 },
              { 122836, 10, -4 },
              { 125943, 10, -4 },
              { 120079, 10, -4 },
              { 125971, 10, -4 },
              { 135476, 10, -4 },
              { 76644, 10, -4 },
              { 68759, 10, -4 },
              { 81714, 10, -4 },
              { 81714, 10, -4 },
              { 53147, 10, -4 },
              { 53147, 10, -4 },
              { 39118, 10, -4 },
              { 903, 10, -2 },
              { 84367, 10, -4 },
              { 25402, 10, -4 },
              { 94022, 10, -4 },
              { 99954, 10, -4 },
              { 116083, 10, -4 },
              { 11015, 10, -3 },
              { 108911, 10, -4 },
              { 26597, 10, -4 },
              { 18411, 10, -4 },
              { 15269, 10, -4 },
              { 113879, 10, -4 },
              { 124065, 10, -4 },
              { 140498, 10, -4 }
            },
            y {
              { 37785, 10, -4 },
              { -4699, 10, -4 },
              { -574, 10, -4 },
              { 682, 10, -4 },
              { -42474, 10, -4 },
              { -22453, 10, -4 },
              { 16374, 10, -4 },
              { 44366, 10, -4 },
              { -27833, 10, -4 },
              { 32469, 10, -4 },
              { 24421, 10, -4 },
              { 29421, 10, -4 },
              { 19421, 10, -4 },
              { 34421, 10, -4 },
              { 14421, 10, -4 },
              { 29421, 10, -4 },
              { 6869, 10, -4 },
              { 19421, 10, -4 },
              { 4807, 10, -4 },
              { 34421, 10, -4 },
              { 30354, 10, -4 },
              { -16266, 10, -4 },
              { -6761, 10, -4 },
              { 46446, 10, -4 },
              { -18328, 10, -4 },
              { 55581, 10, -4 },
              { -29896, 10, -4 },
              { -39401, 10, -4 },
              { -47501, 10, -4 },
              { -55581, 10, -4 },
              { -52474, 10, -4 },
              { 35561, 10, -4 },
              { 38138, 10, -4 },
              { 20274, 10, -4 },
              { 28569, 10, -4 },
              { 40621, 10, -4 },
              { 8221, 10, -4 },
              { 16321, 10, -4 },
              { 568, 10, -3 },
              { 11003, 10, -4 },
              { 24289, 10, -4 },
              { -1714, 10, -3 },
              { -22463, 10, -4 },
              { -17455, 10, -4 },
              { -12132, 10, -4 },
              { -32448, 10, -4 },
              { 58103, 10, -4 },
              { 61245, 10, -4 },
              { 53059, 10, -4 },
              { -47512, 10, -4 },
              { -61481, 10, -4 },
              { -5611, 10, -3 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                1,
                1,
                5,
                5,
                8,
                8,
                12,
                12,
                13,
                14,
                15,
                16,
                20,
                28,
                29,
                30
              },
              aid2 {
                21,
                24,
                28,
                31,
                20,
                24,
                13,
                14,
                15,
                16,
                18,
                18,
                21,
                29,
                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 { 678, 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 8
      },
      {
        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
0000000000005801F000001E04100000000C0CE5DE06B2CD93C81448AC03ADF2DC0282F8A0652A
380888B5FE6CD80E26BAE4B5BF873928E6D611F8E9879897C20E08000200000200001000040000
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 "[2-[5-(2-methylthiazol-4-yl)indolin-1-yl]-2-oxo-ethyl]
 3-(furan-2-carbonylamino)propanoate"
      },
      {
        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 "3-[[2-furanyl(oxo)methyl]amino]propanoic acid
 [2-[5-(2-methyl-4-thiazolyl)-2,3-dihydroindol-1-yl]-2-oxoethyl] 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 "[2-[5-(2-methyl-1,3-thiazol-4-yl)-2,3-dihydroindol-1-yl]-2
-oxoethyl] 3-(furan-2-carbonylamino)propanoate"
      },
      {
        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 "[2-[5-(2-methyl-1,3-thiazol-4-yl)-2,3-dihydroindol-1-yl]-2
-oxoethyl] 3-(furan-2-carbonylamino)propanoate"
      },
      {
        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 "[2-[5-(2-methyl-1,3-thiazol-4-yl)-2,3-dihydroindol-1-yl]-2
-oxidanylidene-ethyl] 3-(furan-2-ylcarbonylamino)propanoate"
      },
      {
        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 "3-(2-furoylamino)propionic acid
 [2-keto-2-[5-(2-methylthiazol-4-yl)indolin-1-yl]ethyl] 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/C22H21N3O5S/c1-14-24-17(13-31-14)15-4-5-18-16(11-
15)7-9-25(18)20(26)12-30-21(27)6-8-23-22(28)19-3-2-10-29-19/h2-5,10-11,13H,6-9
,12H2,1H3,(H,23,28)"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "QUSAGDKOMDCFGJ-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 { 26, 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 "439.12019195"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "C22H21N3O5S"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "439.5"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "CC1=NC(=CS1)C2=CC3=C(C=C2)N(CC3)C(=O)COC(=O)CCNC(=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 "CC1=NC(=CS1)C2=CC3=C(C=C2)N(CC3)C(=O)COC(=O)CCNC(=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 "439.12019195"
      }
    },
    count {
      heavy-atom 31,
      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
    }
  }
}