PC-Compounds ::= {
  {
    id {
      id cid 70042941
    },
    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,
        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
      }
    },
    bonds {
      aid1 {
        1,
        2,
        2,
        2,
        3,
        3,
        4,
        4,
        4,
        5,
        6,
        6,
        6,
        7,
        7,
        8,
        8,
        8,
        9,
        10,
        10,
        12,
        12,
        12,
        13,
        13,
        14,
        14,
        15,
        15,
        16,
        16,
        17,
        18,
        18,
        19,
        20,
        20,
        21,
        21,
        21,
        22,
        22,
        23
      },
      aid2 {
        11,
        5,
        9,
        13,
        19,
        23,
        5,
        6,
        7,
        11,
        8,
        24,
        25,
        9,
        12,
        10,
        26,
        27,
        14,
        11,
        15,
        28,
        29,
        30,
        16,
        31,
        17,
        32,
        18,
        33,
        17,
        34,
        35,
        19,
        20,
        21,
        22,
        36,
        37,
        38,
        39,
        23,
        40,
        41
      },
      order {
        double,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      planar {
        left 10,
        ltop 8,
        lbottom 11,
        right 15,
        rtop 18,
        rbottom 33,
        parity any,
        type planar
      }
    },
    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 {
              { 69436, 10, -4 },
              { 83086, 10, -4 },
              { 23127, 10, -4 },
              { 69996, 10, -4 },
              { 73086, 10, -4 },
              { 59841, 10, -4 },
              { 78086, 10, -4 },
              { 52812, 10, -4 },
              { 86176, 10, -4 },
              { 56031, 10, -4 },
              { 66236, 10, -4 },
              { 78086, 10, -4 },
              { 89935, 10, -4 },
              { 9633, 10, -3 },
              { 49368, 10, -4 },
              { 10014, 10, -3 },
              { 103359, 10, -4 },
              { 39579, 10, -4 },
              { 32916, 10, -4 },
              { 36452, 10, -4 },
              { 36043, 10, -4 },
              { 26663, 10, -4 },
              { 2, 10, 0 },
              { 62238, 10, -4 },
              { 54618, 10, -4 },
              { 4902, 10, -3 },
              { 4733, 10, -3 },
              { 84286, 10, -4 },
              { 78086, 10, -4 },
              { 71886, 10, -4 },
              { 87951, 10, -4 },
              { 98178, 10, -4 },
              { 51307, 10, -4 },
              { 104271, 10, -4 },
              { 109419, 10, -4 },
              { 40583, 10, -4 },
              { 30154, 10, -4 },
              { 37982, 10, -4 },
              { 41932, 10, -4 },
              { 24724, 10, -4 },
              { 13931, 10, -4 }
            },
            y {
              { -1595, 10, -3 },
              { 1372, 10, -4 },
              { -1522, 10, -3 },
              { 10882, 10, -4 },
              { 1372, 10, -4 },
              { 13205, 10, -4 },
              { 1676, 10, -3 },
              { 5518, 10, -4 },
              { 10882, 10, -4 },
              { -4389, 10, -4 },
              { -6476, 10, -4 },
              { 2676, 10, -3 },
              { -6476, 10, -4 },
              { 13205, 10, -4 },
              { -11846, 10, -4 },
              { -4389, 10, -4 },
              { 5518, 10, -4 },
              { -9804, 10, -4 },
              { -17262, 10, -4 },
              { -306, 10, -4 },
              { -2676, 10, -3 },
              { 1736, 10, -4 },
              { -5722, 10, -4 },
              { 18923, 10, -4 },
              { 16544, 10, -4 },
              { 10423, 10, -4 },
              { 2621, 10, -4 },
              { 2676, 10, -3 },
              { 3296, 10, -3 },
              { 2676, 10, -3 },
              { -1235, 10, -3 },
              { 19123, 10, -4 },
              { -17735, 10, -4 },
              { -9012, 10, -4 },
              { 683, 10, -3 },
              { 4318, 10, -4 },
              { -28699, 10, -4 },
              { -32649, 10, -4 },
              { -24822, 10, -4 },
              { 7625, 10, -4 },
              { -4456, 10, -4 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                crossed,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                2,
                2,
                2,
                3,
                3,
                4,
                4,
                7,
                9,
                10,
                13,
                14,
                16,
                18,
                18,
                20,
                22
              },
              aid2 {
                5,
                9,
                13,
                19,
                23,
                5,
                7,
                9,
                14,
                15,
                16,
                17,
                17,
                19,
                20,
                22,
                23
              }
            }
          }
        }
      }
    },
    charge 0,
    props {
      {
        urn {
          label "Compound",
          name "Canonicalized",
          datatype uint,
          release "2012.11.26"
        },
        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 { 5, 10, 2 }
      },
      {
        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 2
      },
      {
        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 0
      },
      {
        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 1
      },
      {
        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 '00000371E07B20000000000000000000000000000001600000003C58
8000000000005801F800001E00000000000C0CC19E043EC0B30C1800A803B47744008280203702
2008D821B864D80820F2C095B1842108608000C8C9871889C09E80000000000000000000000000
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 "10-methyl-3-[(2-methyl-3-pyridyl)methylene]-1,2-dihydropyr
ido[1,2-a]indol-4-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 "10-methyl-3-[(2-methyl-3-pyridinyl)methylidene]-1,2-dihydr
opyrido[1,2-a]indol-4-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 "10-methyl-3-[(2-methylpyridin-3-yl)methylidene]-1,2-dihydr
opyrido[1,2-a]indol-4-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 "10-methyl-3-[(2-methylpyridin-3-yl)methylidene]-1,2-dihydr
opyrido[1,2-a]indol-4-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 "10-methyl-3-[(2-methylpyridin-3-yl)methylidene]-1,2-dihydr
opyrido[1,2-a]indol-4-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 "10-methyl-3-[(2-methyl-3-pyridyl)methylene]-1,2-dihydropyr
id[1,2-a]indol-4-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/C20H18N2O/c1-13-17-9-8-16(12-15-6-5-10-21-14(15)2
)20(23)19(17)22-11-4-3-7-18(13)22/h3-7,10-12H,8-9H2,1-2H3"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "UBDAFKGIJWJRBG-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 { 47, 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 "302.141913202"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "C20H18N2O"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "302.4"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "CC1=C2C=CC=CN2C3=C1CCC(=CC4=C(N=CC=C4)C)C3=O"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "CC1=C2C=CC=CN2C3=C1CCC(=CC4=C(N=CC=C4)C)C3=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 { 344, 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 "302.141913202"
      }
    },
    count {
      heavy-atom 23,
      atom-chiral 0,
      atom-chiral-def 0,
      atom-chiral-undef 0,
      bond-chiral 1,
      bond-chiral-def 0,
      bond-chiral-undef 1,
      isotope-atom 0,
      covalent-unit 1,
      tautomers -1
    }
  }
}