PC-Compounds ::= {
  {
    id {
      id cid 49768485
    },
    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 {
        o,
        o,
        n,
        n,
        n,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        3,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        9,
        9,
        10,
        12,
        12,
        13,
        15,
        15,
        16,
        16,
        17,
        18,
        18,
        19,
        19,
        20,
        20,
        21,
        21,
        22
      },
      aid2 {
        14,
        15,
        11,
        8,
        11,
        26,
        10,
        14,
        29,
        14,
        17,
        7,
        8,
        9,
        11,
        23,
        24,
        12,
        10,
        25,
        13,
        13,
        27,
        28,
        16,
        17,
        18,
        19,
        30,
        20,
        31,
        21,
        32,
        22,
        33,
        22,
        34,
        35
      },
      order {
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        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 {
              { 47861, 10, -4 },
              { 108846, 10, -4 },
              { 9301, 10, -3 },
              { 57567, 10, -4 },
              { 39771, 10, -4 },
              { 83548, 10, -4 },
              { 9301, 10, -3 },
              { 83548, 10, -4 },
              { 74888, 10, -4 },
              { 66227, 10, -4 },
              { 98846, 10, -4 },
              { 74888, 10, -4 },
              { 66227, 10, -4 },
              { 48907, 10, -4 },
              { 3808, 10, -3 },
              { 34013, 10, -4 },
              { 3308, 10, -3 },
              { 3989, 10, -3 },
              { 24067, 10, -4 },
              { 35823, 10, -4 },
              { 2, 10, 0 },
              { 25878, 10, -4 },
              { 98384, 10, -4 },
              { 905, 10, -2 },
              { 74888, 10, -4 },
              { 94936, 10, -4 },
              { 74888, 10, -4 },
              { 60858, 10, -4 },
              { 57567, 10, -4 },
              { 26914, 10, -4 },
              { 46056, 10, -4 },
              { 20423, 10, -4 },
              { 39467, 10, -4 },
              { 13834, 10, -4 },
              { 23356, 10, -4 }
            },
            y {
              { 417, 10, -3 },
              { 9115, 10, -4 },
              { 1068, 10, -4 },
              { 19115, 10, -4 },
              { 18183, 10, -4 },
              { 14115, 10, -4 },
              { 17163, 10, -4 },
              { 4115, 10, -4 },
              { 19115, 10, -4 },
              { 14115, 10, -4 },
              { 9115, 10, -4 },
              { -885, 10, -4 },
              { 4115, 10, -4 },
              { 14115, 10, -4 },
              { 2091, 10, -4 },
              { -7044, 10, -4 },
              { 10751, 10, -4 },
              { -15135, 10, -4 },
              { -809, 10, -3 },
              { -2427, 10, -3 },
              { -17225, 10, -4 },
              { -25315, 10, -4 },
              { 20255, 10, -4 },
              { 22832, 10, -4 },
              { 25315, 10, -4 },
              { -4825, 10, -4 },
              { -7085, 10, -4 },
              { 1015, 10, -4 },
              { 25315, 10, -4 },
              { 11399, 10, -4 },
              { -14486, 10, -4 },
              { -3074, 10, -4 },
              { -29286, 10, -4 },
              { -17873, 10, -4 },
              { -30979, 10, -4 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                1,
                1,
                5,
                5,
                6,
                6,
                8,
                9,
                10,
                12,
                15,
                16,
                16,
                18,
                19,
                20,
                21
              },
              aid2 {
                14,
                15,
                14,
                17,
                8,
                9,
                12,
                10,
                13,
                13,
                17,
                18,
                19,
                20,
                21,
                22,
                22
              }
            }
          }
        }
      }
    },
    charge 0,
    props {
      {
        urn {
          label "Compound",
          name "Canonicalized",
          datatype uint,
          release "2021.10.14"
        },
        value ival 1
      },
      {
        urn {
          label "Compound Complexity",
          datatype double,
          implementation "E_COMPLEXITY",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.10.14"
        },
        value fval { 411, 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 "2021.10.14"
        },
        value ival 4
      },
      {
        urn {
          label "Count",
          name "Hydrogen Bond Donor",
          datatype uint,
          implementation "E_NHDONORS",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.10.14"
        },
        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 "2021.10.14"
        },
        value ival 3
      },
      {
        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 "2021.10.14"
        },
        value binary '00000371C07B3000000000000000000000000000000162C000003060
0000000000005801D000001E00100000000C0CC19A043DD492C81440A802B57774048288293F42
2009D801AB6CC98E2632C0BDB98D31086CD603D8E9A79CC9A09E00008040000200000001008000
040000000000000000'H
      },
      {
        urn {
          label "IUPAC Name",
          name "Allowed",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "5-[(5-phenyloxazol-2-yl)amino]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 "2021.10.14"
        },
        value sval "5-[(5-phenyl-2-oxazolyl)amino]-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 "2021.10.14"
        },
        value sval "5-[(5-phenyl-1,3-oxazol-2-yl)amino]-1,3-dihydroindol-2-one"
      },
      {
        urn {
          label "IUPAC Name",
          name "Preferred",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "5-[(5-phenyl-1,3-oxazol-2-yl)amino]-1,3-dihydroindol-2-one"
      },
      {
        urn {
          label "IUPAC Name",
          name "Systematic",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "5-[(5-phenyl-1,3-oxazol-2-yl)amino]-1,3-dihydroindol-2-one"
      },
      {
        urn {
          label "IUPAC Name",
          name "Traditional",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "5-[(5-phenyloxazol-2-yl)amino]oxindole"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "InChI=1S/C17H13N3O2/c21-16-9-12-8-13(6-7-14(12)20-16)19-17
-18-10-15(22-17)11-4-2-1-3-5-11/h1-8,10H,9H2,(H,18,19)(H,20,21)"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "HSGMROPAAZIWLJ-UHFFFAOYSA-N"
      },
      {
        urn {
          label "Log P",
          name "XLogP3-AA",
          datatype double,
          version "3.0",
          source "sioc-ccbg.ac.cn",
          release "2021.10.14"
        },
        value fval { 27, 10, -1 }
      },
      {
        urn {
          label "Mass",
          name "Exact",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "291.100776666"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "C17H13N3O2"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "291.30"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "C1C2=C(C=CC(=C2)NC3=NC=C(O3)C4=CC=CC=C4)NC1=O"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "C1C2=C(C=CC(=C2)NC3=NC=C(O3)C4=CC=CC=C4)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 "2021.10.14"
        },
        value fval { 672, 10, -1 }
      },
      {
        urn {
          label "Weight",
          name "MonoIsotopic",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "291.100776666"
      }
    },
    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
    }
  }
}