PC-Compounds ::= {
  {
    id {
      id cid 3835861
    },
    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
      },
      element {
        n,
        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,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        2,
        3,
        3,
        4,
        5,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        11,
        11,
        11,
        12,
        12,
        13,
        13,
        14,
        14,
        16,
        16,
        17,
        19,
        19,
        20
      },
      aid2 {
        10,
        15,
        15,
        33,
        34,
        17,
        20,
        18,
        6,
        7,
        11,
        21,
        8,
        22,
        23,
        9,
        24,
        25,
        10,
        26,
        27,
        10,
        12,
        28,
        29,
        30,
        13,
        14,
        15,
        18,
        16,
        17,
        19,
        31,
        32,
        20,
        35,
        36
      },
      order {
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        triple,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 5,
        above 6,
        top 7,
        bottom 11,
        below 21,
        parity any,
        type tetrahedral
      }
    },
    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
        },
        conformers {
          {
            x {
              { 55301, 10, -4 },
              { 72622, 10, -4 },
              { 46641, 10, -4 },
              { 81282, 10, -4 },
              { 28641, 10, -4 },
              { 28641, 10, -4 },
              { 37702, 10, -4 },
              { 37702, 10, -4 },
              { 46641, 10, -4 },
              { 46641, 10, -4 },
              { 2, 10, 0 },
              { 55301, 10, -4 },
              { 63961, 10, -4 },
              { 55301, 10, -4 },
              { 63961, 10, -4 },
              { 63961, 10, -4 },
              { 46641, 10, -4 },
              { 72622, 10, -4 },
              { 63961, 10, -4 },
              { 55301, 10, -4 },
              { 23266, 10, -4 },
              { 22532, 10, -4 },
              { 2655, 10, -3 },
              { 41748, 10, -4 },
              { 33765, 10, -4 },
              { 33765, 10, -4 },
              { 41748, 10, -4 },
              { 23121, 10, -4 },
              { 14643, 10, -4 },
              { 16879, 10, -4 },
              { 69331, 10, -4 },
              { 41272, 10, -4 },
              { 72622, 10, -4 },
              { 77991, 10, -4 },
              { 69331, 10, -4 },
              { 55301, 10, -4 }
            },
            y {
              { -219, 10, -2 },
              { -219, 10, -2 },
              { 231, 10, -2 },
              { 31, 10, -2 },
              { -6692, 10, -4 },
              { -17108, 10, -4 },
              { -1553, 10, -4 },
              { -22247, 10, -4 },
              { -69, 10, -2 },
              { -169, 10, -2 },
              { -1658, 10, -4 },
              { -19, 10, -2 },
              { -69, 10, -2 },
              { 81, 10, -2 },
              { -169, 10, -2 },
              { 131, 10, -2 },
              { 131, 10, -2 },
              { -19, 10, -2 },
              { 231, 10, -2 },
              { 281, 10, -2 },
              { -9781, 10, -4 },
              { -16047, 10, -4 },
              { -22945, 10, -4 },
              { 3144, 10, -4 },
              { 3237, 10, -4 },
              { -27037, 10, -4 },
              { -26944, 10, -4 },
              { 3699, 10, -4 },
              { 1462, 10, -4 },
              { -7016, 10, -4 },
              { 1, 10, 0 },
              { 1, 10, 0 },
              { -281, 10, -2 },
              { -188, 10, -2 },
              { 262, 10, -2 },
              { 343, 10, -2 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                wavy,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                1,
                1,
                3,
                3,
                5,
                9,
                9,
                12,
                13,
                14,
                14,
                16,
                19
              },
              aid2 {
                10,
                15,
                17,
                20,
                11,
                10,
                12,
                13,
                15,
                16,
                17,
                19,
                20
              }
            }
          }
        }
      }
    },
    charge 0,
    props {
      {
        urn {
          label "Compound",
          name "Canonicalized",
          datatype uint,
          release "2021.05.07"
        },
        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 { 387, 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 4
      },
      {
        urn {
          label "Count",
          name "Hydrogen Bond Donor",
          datatype uint,
          implementation "E_NHDONORS",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.05.07"
        },
        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 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 '00000371E07B80000000000000000000000000000000000000003C58
80000000000000B1E000001C00100000000D08C11E043FB092481000B00736676400A280293102
2008D82038649888A0E2C09191842008608002C8C82F1080C00E80000000000000001000040000
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 "2-amino-6-methyl-4-(3-pyridyl)-5,6,7,8-tetrahydroquinoline
-3-carbonitrile"
      },
      {
        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 "2-amino-6-methyl-4-(3-pyridinyl)-5,6,7,8-tetrahydroquinoli
ne-3-carbonitrile"
      },
      {
        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 "2-amino-6-methyl-4-pyridin-3-yl-5,6,7,8-tetrahydroquinolin
e-3-carbonitrile"
      },
      {
        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 "2-amino-6-methyl-4-pyridin-3-yl-5,6,7,8-tetrahydroquinolin
e-3-carbonitrile"
      },
      {
        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 "2-azanyl-6-methyl-4-pyridin-3-yl-5,6,7,8-tetrahydroquinoli
ne-3-carbonitrile"
      },
      {
        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 "2-amino-6-methyl-4-(3-pyridyl)-5,6,7,8-tetrahydroquinoline
-3-carbonitrile"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "InChI=1S/C16H16N4/c1-10-4-5-14-12(7-10)15(11-3-2-6-19-9-11
)13(8-17)16(18)20-14/h2-3,6,9-10H,4-5,7H2,1H3,(H2,18,20)"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "QSYBDNXNOJIKML-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 { 28, 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 "264.137496527"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "C16H16N4"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "264.32"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "CC1CCC2=C(C1)C(=C(C(=N2)N)C#N)C3=CN=CC=C3"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "CC1CCC2=C(C1)C(=C(C(=N2)N)C#N)C3=CN=CC=C3"
      },
      {
        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 { 756, 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 "264.137496527"
      }
    },
    count {
      heavy-atom 20,
      atom-chiral 1,
      atom-chiral-def 0,
      atom-chiral-undef 1,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers -1
    }
  }
}