PC-Compounds ::= {
  {
    id {
      id cid 740387
    },
    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
      },
      element {
        o,
        n,
        n,
        n,
        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
      }
    },
    bonds {
      aid1 {
        1,
        2,
        2,
        2,
        3,
        3,
        3,
        4,
        4,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        9,
        9,
        10,
        10,
        11,
        11,
        12,
        12,
        13,
        14,
        15,
        15,
        15,
        16,
        16,
        16,
        17,
        19,
        19,
        20,
        20,
        21,
        21,
        22
      },
      aid2 {
        18,
        5,
        6,
        7,
        8,
        9,
        29,
        17,
        18,
        10,
        11,
        15,
        23,
        24,
        16,
        25,
        26,
        13,
        14,
        12,
        18,
        13,
        27,
        14,
        28,
        17,
        19,
        30,
        31,
        32,
        33,
        34,
        35,
        36,
        37,
        20,
        21,
        38,
        22,
        39,
        22,
        40,
        41
      },
      order {
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        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,
          36,
          37,
          38,
          39,
          40,
          41
        },
        conformers {
          {
            x {
              { 62619, 10, -4 },
              { 8903, 10, -3 },
              { 49889, 10, -4 },
              { 46783, 10, -4 },
              { 79244, 10, -4 },
              { 92136, 10, -4 },
              { 95708, 10, -4 },
              { 59674, 10, -4 },
              { 46783, 10, -4 },
              { 76138, 10, -4 },
              { 72566, 10, -4 },
              { 3732, 10, -3 },
              { 66353, 10, -4 },
              { 62781, 10, -4 },
              { 101921, 10, -4 },
              { 105493, 10, -4 },
              { 3732, 10, -3 },
              { 52619, 10, -4 },
              { 2866, 10, -3 },
              { 2866, 10, -3 },
              { 2, 10, 0 },
              { 2, 10, 0 },
              { 9193, 10, -3 },
              { 85998, 10, -4 },
              { 90444, 10, -4 },
              { 98021, 10, -4 },
              { 80279, 10, -4 },
              { 74492, 10, -4 },
              { 45749, 10, -4 },
              { 64427, 10, -4 },
              { 5864, 10, -3 },
              { 1032, 10, -2 },
              { 107988, 10, -4 },
              { 100643, 10, -4 },
              { 106772, 10, -4 },
              { 11156, 10, -3 },
              { 104215, 10, -4 },
              { 2866, 10, -3 },
              { 2866, 10, -3 },
              { 14631, 10, -4 },
              { 14631, 10, -4 }
            },
            y {
              { -13684, 10, -4 },
              { 12117, 10, -4 },
              { 3868, 10, -4 },
              { -21732, 10, -4 },
              { 10055, 10, -4 },
              { 21622, 10, -4 },
              { 4674, 10, -4 },
              { 593, 10, -3 },
              { -5637, 10, -4 },
              { 55, 10, -3 },
              { 17498, 10, -4 },
              { -8684, 10, -4 },
              { -1513, 10, -4 },
              { 15436, 10, -4 },
              { 23684, 10, -4 },
              { 6736, 10, -4 },
              { -18684, 10, -4 },
              { -13684, 10, -4 },
              { -3684, 10, -4 },
              { -23684, 10, -4 },
              { -8684, 10, -4 },
              { -18684, 10, -4 },
              { 27819, 10, -4 },
              { 22496, 10, -4 },
              { 1398, 10, -4 },
              { -1079, 10, -4 },
              { -4065, 10, -4 },
              { 23391, 10, -4 },
              { 8483, 10, -4 },
              { -7406, 10, -4 },
              { 2005, 10, -3 },
              { 17618, 10, -4 },
              { 24963, 10, -4 },
              { 29751, 10, -4 },
              { 669, 10, -4 },
              { 8015, 10, -4 },
              { 12803, 10, -4 },
              { 2516, 10, -4 },
              { -29884, 10, -4 },
              { -5584, 10, -4 },
              { -21784, 10, -4 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                5,
                5,
                8,
                8,
                10,
                11,
                12,
                12,
                17,
                19,
                20,
                21
              },
              aid2 {
                10,
                11,
                13,
                14,
                13,
                14,
                17,
                19,
                20,
                21,
                22,
                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 { 559, 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 3
      },
      {
        urn {
          label "Count",
          name "Hydrogen Bond Donor",
          datatype uint,
          implementation "E_NHDONORS",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.05.07"
        },
        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 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 "2021.05.07"
        },
        value binary '00000371E07B20000000000000000000000000000001000000003040
00000000000040010000001E00100000000C08C1900432C083C00000A803257254008200002102
00088800B864D8086022C091B1942008609000C8C9071000000000008000000000000001000000
000000000000000000'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 "3-[4-(diethylamino)anilino]indol-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 "3-[4-(diethylamino)anilino]-2-indolone"
      },
      {
        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 "3-[4-(diethylamino)anilino]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 "3-[4-(diethylamino)anilino]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 "3-[[4-(diethylamino)phenyl]amino]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 "3-[4-(diethylamino)anilino]indol-2-one"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "InChI=1S/C18H19N3O/c1-3-21(4-2)14-11-9-13(10-12-14)19-17-1
5-7-5-6-8-16(15)20-18(17)22/h5-12H,3-4H2,1-2H3,(H,19,20,22)"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "UCLYYKBUUUEVLT-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 { 35, 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 "293.152812238"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "C18H19N3O"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "293.4"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "CCN(CC)C1=CC=C(C=C1)NC2=C3C=CC=CC3=NC2=O"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "CCN(CC)C1=CC=C(C=C1)NC2=C3C=CC=CC3=NC2=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 { 447, 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 "293.152812238"
      }
    },
    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
    }
  }
}