PC-Compounds ::= {
  {
    id {
      id cid 3932
    },
    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
      },
      element {
        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,
        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,
        2,
        2,
        2,
        3,
        3,
        4,
        4,
        5,
        5,
        5,
        5,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        10,
        11,
        11,
        12,
        12,
        13,
        13,
        14,
        14,
        15,
        15,
        16,
        16,
        17,
        18,
        18,
        19,
        19,
        20,
        20,
        21,
        21,
        22,
        22,
        23,
        23,
        24,
        25,
        26,
        27,
        28,
        28,
        29,
        29,
        30
      },
      aid2 {
        9,
        9,
        10,
        15,
        24,
        26,
        25,
        27,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        31,
        32,
        13,
        33,
        34,
        14,
        16,
        35,
        18,
        20,
        19,
        21,
        17,
        36,
        22,
        23,
        17,
        37,
        38,
        24,
        39,
        25,
        40,
        26,
        41,
        27,
        42,
        28,
        43,
        29,
        44,
        45,
        46,
        47,
        48,
        30,
        49,
        30,
        50,
        51
      },
      order {
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        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,
          36,
          37,
          38,
          39,
          40,
          41,
          42,
          43,
          44,
          45,
          46,
          47,
          48,
          49,
          50,
          51
        },
        conformers {
          {
            x {
              { 6469, 10, -3 },
              { 48854, 10, -4 },
              { 5387, 10, -3 },
              { 20366, 10, -4 },
              { 48854, 10, -4 },
              { 39392, 10, -4 },
              { 56954, 10, -4 },
              { 4578, 10, -3 },
              { 5469, 10, -3 },
              { 39392, 10, -4 },
              { 30731, 10, -4 },
              { 55926, 10, -4 },
              { 37309, 10, -4 },
              { 30731, 10, -4 },
              { 5196, 10, -3 },
              { 22071, 10, -4 },
              { 22071, 10, -4 },
              { 46798, 10, -4 },
              { 28471, 10, -4 },
              { 64026, 10, -4 },
              { 37675, 10, -4 },
              { 45282, 10, -4 },
              { 61745, 10, -4 },
              { 4577, 10, -3 },
              { 2, 10, 0 },
              { 62998, 10, -4 },
              { 29204, 10, -4 },
              { 48388, 10, -4 },
              { 64852, 10, -4 },
              { 58174, 10, -4 },
              { 59662, 10, -4 },
              { 62917, 10, -4 },
              { 51978, 10, -4 },
              { 4743, 10, -3 },
              { 30731, 10, -4 },
              { 30731, 10, -4 },
              { 16702, 10, -4 },
              { 16702, 10, -4 },
              { 41775, 10, -4 },
              { 28244, 10, -4 },
              { 69686, 10, -4 },
              { 43154, 10, -4 },
              { 39215, 10, -4 },
              { 65886, 10, -4 },
              { 4011, 10, -3 },
              { 14521, 10, -4 },
              { 6802, 10, -3 },
              { 29431, 10, -4 },
              { 44248, 10, -4 },
              { 70919, 10, -4 },
              { 601, 10, -2 }
            },
            y {
              { -3595, 10, -4 },
              { -11642, 10, -4 },
              { 40158, 10, -4 },
              { 2991, 10, -3 },
              { 4453, 10, -4 },
              { 1405, 10, -4 },
              { 10316, 10, -4 },
              { 13969, 10, -4 },
              { -3595, 10, -4 },
              { -8595, 10, -4 },
              { 6405, 10, -4 },
              { 20264, 10, -4 },
              { 19282, 10, -4 },
              { -13595, 10, -4 },
              { -21147, 10, -4 },
              { 1405, 10, -4 },
              { -8595, 10, -4 },
              { 24347, 10, -4 },
              { 14604, 10, -4 },
              { 26127, 10, -4 },
              { 29276, 10, -4 },
              { -2859, 10, -3 },
              { -23209, 10, -4 },
              { 34294, 10, -4 },
              { 19918, 10, -4 },
              { 36074, 10, -4 },
              { 3459, 10, -3 },
              { -38095, 10, -4 },
              { -32715, 10, -4 },
              { -40158, 10, -4 },
              { 4739, 10, -4 },
              { 12015, 10, -4 },
              { 14102, 10, -4 },
              { 19945, 10, -4 },
              { 12605, 10, -4 },
              { -19795, 10, -4 },
              { 4505, 10, -4 },
              { -11695, 10, -4 },
              { 20711, 10, -4 },
              { 8408, 10, -4 },
              { 23596, 10, -4 },
              { 32177, 10, -4 },
              { -27312, 10, -4 },
              { -18595, 10, -4 },
              { 36825, 10, -4 },
              { 17016, 10, -4 },
              { 3971, 10, -3 },
              { 40785, 10, -4 },
              { -4271, 10, -3 },
              { -33993, 10, -4 },
              { -46051, 10, -4 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                3,
                3,
                4,
                4,
                6,
                6,
                10,
                11,
                12,
                12,
                13,
                13,
                14,
                15,
                15,
                16,
                18,
                19,
                20,
                21,
                22,
                23,
                28,
                29
              },
              aid2 {
                24,
                26,
                25,
                27,
                10,
                11,
                14,
                16,
                18,
                20,
                19,
                21,
                17,
                22,
                23,
                17,
                24,
                25,
                26,
                27,
                28,
                29,
                30,
                30
              }
            }
          }
        }
      }
    },
    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 { 555, 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 3
      },
      {
        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 0
      },
      {
        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 5
      },
      {
        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 '00000371E07B20000000000000000000000000000001600000003C78
8100000000005801F400001E00000000000E08C19A043CC093081000A802357754008280203102
2008D821386498082072C09591842008608400C8C8071C88C08F80000000000200000000000000
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 "1-phenyl-3,3-bis(4-pyridylmethyl)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 "1-phenyl-3,3-bis(pyridin-4-ylmethyl)-2-indolone"
      },
      {
        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 "1-phenyl-3,3-bis(pyridin-4-ylmethyl)indol-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 "1-phenyl-3,3-bis(pyridin-4-ylmethyl)indol-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 "1-phenyl-3,3-bis(pyridin-4-ylmethyl)indol-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 "1-phenyl-3,3-bis(4-pyridylmethyl)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/C26H21N3O/c30-25-26(18-20-10-14-27-15-11-20,19-21
-12-16-28-17-13-21)23-8-4-5-9-24(23)29(25)22-6-2-1-3-7-22/h1-17H,18-19H2"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "YEJCDKJIEMIWRQ-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 { 41, 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 "391.168462302"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "C26H21N3O"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "391.5"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "C1=CC=C(C=C1)N2C3=CC=CC=C3C(C2=O)(CC4=CC=NC=C4)CC5=CC=NC=C5"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "C1=CC=C(C=C1)N2C3=CC=CC=C3C(C2=O)(CC4=CC=NC=C4)CC5=CC=NC=C5"
      },
      {
        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 { 461, 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 "391.168462302"
      }
    },
    count {
      heavy-atom 30,
      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
    }
  }
}