PC-Compounds ::= {
  {
    id {
      id cid 17398325
    },
    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
      },
      element {
        s,
        o,
        o,
        n,
        n,
        n,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        9,
        9,
        9,
        10,
        10,
        11,
        11,
        13,
        13,
        14,
        15,
        17,
        17,
        17,
        18,
        19,
        20,
        20,
        21,
        21,
        22
      },
      aid2 {
        16,
        18,
        12,
        19,
        22,
        8,
        12,
        26,
        15,
        16,
        16,
        17,
        32,
        8,
        9,
        10,
        13,
        12,
        23,
        24,
        11,
        25,
        14,
        15,
        14,
        27,
        28,
        18,
        19,
        29,
        30,
        31,
        20,
        21,
        33,
        22,
        34,
        35
      },
      order {
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        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,
          35
        },
        conformers {
          {
            x {
              { 66595, 10, -4 },
              { 128701, 10, -4 },
              { 29136, 10, -4 },
              { 112865, 10, -4 },
              { 68286, 10, -4 },
              { 5165, 10, -3 },
              { 103403, 10, -4 },
              { 103403, 10, -4 },
              { 112865, 10, -4 },
              { 94742, 10, -4 },
              { 86082, 10, -4 },
              { 118701, 10, -4 },
              { 94742, 10, -4 },
              { 86082, 10, -4 },
              { 77422, 10, -4 },
              { 61595, 10, -4 },
              { 45772, 10, -4 },
              { 76376, 10, -4 },
              { 35827, 10, -4 },
              { 30827, 10, -4 },
              { 21045, 10, -4 },
              { 2, 10, 0 },
              { 118239, 10, -4 },
              { 110354, 10, -4 },
              { 94742, 10, -4 },
              { 114791, 10, -4 },
              { 94742, 10, -4 },
              { 80713, 10, -4 },
              { 51344, 10, -4 },
              { 44063, 10, -4 },
              { 80984, 10, -4 },
              { 49128, 10, -4 },
              { 33348, 10, -4 },
              { 16438, 10, -4 },
              { 14631, 10, -4 }
            },
            y {
              { 15597, 10, -4 },
              { -6427, 10, -4 },
              { 20368, 10, -4 },
              { -14475, 10, -4 },
              { -495, 10, -4 },
              { 5892, 10, -4 },
              { -1427, 10, -4 },
              { -11427, 10, -4 },
              { 162, 10, -3 },
              { 3573, 10, -4 },
              { -1427, 10, -4 },
              { -6427, 10, -4 },
              { -16427, 10, -4 },
              { -11427, 10, -4 },
              { 3573, 10, -4 },
              { 6937, 10, -4 },
              { 13982, 10, -4 },
              { 13518, 10, -4 },
              { 12936, 10, -4 },
              { 4276, 10, -4 },
              { 6355, 10, -4 },
              { 163, 10, -2 },
              { 4712, 10, -4 },
              { 7289, 10, -4 },
              { 9773, 10, -4 },
              { -20368, 10, -4 },
              { -22627, 10, -4 },
              { -14527, 10, -4 },
              { 167, 10, -2 },
              { 19942, 10, -4 },
              { 17666, 10, -4 },
              { 228, 10, -4 },
              { -1388, 10, -4 },
              { 2207, 10, -4 },
              { 194, 10, -2 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                1,
                1,
                3,
                3,
                5,
                5,
                7,
                7,
                8,
                10,
                11,
                13,
                15,
                19,
                20,
                21
              },
              aid2 {
                16,
                18,
                19,
                22,
                15,
                16,
                8,
                10,
                13,
                11,
                14,
                14,
                18,
                20,
                21,
                22
              }
            }
          }
        }
      }
    },
    charge 0,
    props {
      {
        urn {
          label "Compound",
          name "Canonicalized",
          datatype uint,
          release "2011.04.04"
        },
        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 { 422, 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 5
      },
      {
        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 4
      },
      {
        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 '00000371C07B3000400000000000000000000000000162C480003000
0000000000005801F000001E04100000000C0CE5DE06B1D592C81448AC03AD72F40082F8A9652A
390988B5BE6CD88E26B2E4BDBB873928ECD413D8E9A79C99C28E08000200000200001000040000
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 "5-[2-(2-furylmethylamino)thiazol-4-yl]indolin-2-one"
      },
      {
        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 "5-[2-(2-furanylmethylamino)-4-thiazolyl]-1,3-dihydroindol-
2-one"
      },
      {
        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 "5-[2-(furan-2-ylmethylamino)-1,3-thiazol-4-yl]-1,3-dihydro
indol-2-one"
      },
      {
        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 "5-[2-(furan-2-ylmethylamino)-1,3-thiazol-4-yl]-1,3-dihydro
indol-2-one"
      },
      {
        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 "5-[2-(furan-2-ylmethylamino)-1,3-thiazol-4-yl]-1,3-dihydro
indol-2-one"
      },
      {
        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 "5-[2-(2-furfurylamino)thiazol-4-yl]oxindole"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "InChI=1S/C16H13N3O2S/c20-15-7-11-6-10(3-4-13(11)18-15)14-9
-22-16(19-14)17-8-12-2-1-5-21-12/h1-6,9H,7-8H2,(H,17,19)(H,18,20)"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "ILECHVNCUOKLBE-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 { 24, 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 "311.07284784"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "C16H13N3O2S"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "311.4"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "C1C2=C(C=CC(=C2)C3=CSC(=N3)NCC4=CC=CO4)NC1=O"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "C1C2=C(C=CC(=C2)C3=CSC(=N3)NCC4=CC=CO4)NC1=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 { 954, 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 "311.07284784"
      }
    },
    count {
      heavy-atom 22,
      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
    }
  }
}