PC-Compounds ::= {
  {
    id {
      id cid 59106779
    },
    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
      },
      element {
        br,
        n,
        n,
        n,
        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,
        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,
        7,
        8,
        8,
        8,
        8,
        9,
        9,
        10,
        10,
        11,
        12,
        12,
        13,
        14,
        15,
        15,
        16,
        16,
        17,
        17,
        18,
        19,
        19,
        20,
        21,
        22,
        22,
        23,
        23,
        24,
        24,
        25,
        25,
        26,
        27,
        27,
        28,
        28,
        29
      },
      aid2 {
        21,
        9,
        11,
        37,
        10,
        18,
        38,
        11,
        14,
        13,
        14,
        18,
        28,
        30,
        9,
        10,
        31,
        32,
        33,
        34,
        35,
        36,
        12,
        13,
        15,
        16,
        17,
        19,
        39,
        20,
        40,
        21,
        22,
        23,
        20,
        41,
        42,
        24,
        25,
        43,
        27,
        44,
        26,
        45,
        26,
        46,
        47,
        29,
        48,
        29,
        49,
        30
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        double,
        single,
        triple,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        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
        },
        conformers {
          {
            x {
              { 72641, 10, -4 },
              { 4666, 10, -3 },
              { 63981, 10, -4 },
              { 55321, 10, -4 },
              { 4666, 10, -3 },
              { 81301, 10, -4 },
              { 107282, 10, -4 },
              { 55321, 10, -4 },
              { 55321, 10, -4 },
              { 63981, 10, -4 },
              { 4666, 10, -3 },
              { 38, 10, -1 },
              { 38, 10, -1 },
              { 55321, 10, -4 },
              { 29061, 10, -4 },
              { 29061, 10, -4 },
              { 63981, 10, -4 },
              { 72641, 10, -4 },
              { 2, 10, 0 },
              { 2, 10, 0 },
              { 72641, 10, -4 },
              { 63981, 10, -4 },
              { 72641, 10, -4 },
              { 81301, 10, -4 },
              { 72641, 10, -4 },
              { 81301, 10, -4 },
              { 81301, 10, -4 },
              { 89962, 10, -4 },
              { 89962, 10, -4 },
              { 98622, 10, -4 },
              { 49215, 10, -4 },
              { 532, 10, -2 },
              { 61426, 10, -4 },
              { 57441, 10, -4 },
              { 70087, 10, -4 },
              { 66101, 10, -4 },
              { 41291, 10, -4 },
              { 58612, 10, -4 },
              { 29132, 10, -4 },
              { 29132, 10, -4 },
              { 14643, 10, -4 },
              { 14643, 10, -4 },
              { 58612, 10, -4 },
              { 67272, 10, -4 },
              { 86671, 10, -4 },
              { 72641, 10, -4 },
              { 86671, 10, -4 },
              { 81301, 10, -4 },
              { 95331, 10, -4 }
            },
            y {
              { 2, 10, 0 },
              { 5, 10, -1 },
              { -25, 10, -1 },
              { 2, 10, 0 },
              { 35, 10, -1 },
              { -25, 10, -1 },
              { -5, 10, 0 },
              { -1, 10, 0 },
              { -0, 10, 0 },
              { -15, 10, -1 },
              { 15, 10, -1 },
              { 2, 10, 0 },
              { 3, 10, 0 },
              { 3, 10, 0 },
              { 14653, 10, -4 },
              { 35347, 10, -4 },
              { 35, 10, -1 },
              { -3, 10, 0 },
              { 19792, 10, -4 },
              { 30208, 10, -4 },
              { 3, 10, 0 },
              { 45, 10, -1 },
              { -4, 10, 0 },
              { 35, 10, -1 },
              { 5, 10, 0 },
              { 45, 10, -1 },
              { -45, 10, -1 },
              { -3, 10, 0 },
              { -4, 10, 0 },
              { -45, 10, -1 },
              { -8923, 10, -4 },
              { -15826, 10, -4 },
              { -1077, 10, -4 },
              { 5826, 10, -4 },
              { -16077, 10, -4 },
              { -9174, 10, -4 },
              { 19, 10, -2 },
              { -281, 10, -2 },
              { 8454, 10, -4 },
              { 41546, 10, -4 },
              { 16671, 10, -4 },
              { 33329, 10, -4 },
              { 481, 10, -2 },
              { -431, 10, -2 },
              { 319, 10, -2 },
              { 562, 10, -2 },
              { 481, 10, -2 },
              { -512, 10, -2 },
              { -269, 10, -2 }
            },
            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
              },
              aid1 {
                4,
                4,
                5,
                5,
                6,
                6,
                11,
                12,
                12,
                13,
                15,
                16,
                17,
                17,
                18,
                19,
                21,
                22,
                23,
                24,
                25,
                27,
                28
              },
              aid2 {
                11,
                14,
                13,
                14,
                18,
                28,
                12,
                13,
                15,
                16,
                19,
                20,
                21,
                22,
                23,
                20,
                24,
                25,
                27,
                26,
                26,
                29,
                29
              }
            }
          }
        }
      }
    },
    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 { 579, 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 6
      },
      {
        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 2
      },
      {
        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 7
      },
      {
        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 '00000371E07B80000010000000000000000000000000000000003C78
81000000000000B1FC00001C0050000001AC08C11F043DF0F6C81000B00736676400A280293102
A409D8A03864B888A8E2C0D9D1842408689002C8CA3F1080000E00000000000280000000000000
050000000000000000'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 "6-[3-[[2-(2-bromophenyl)quinazolin-4-yl]amino]propylamino]
pyridine-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 "6-[3-[[2-(2-bromophenyl)-4-quinazolinyl]amino]propylamino]
-3-pyridinecarbonitrile"
      },
      {
        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 "6-[3-[[2-(2-bromophenyl)quinazolin-4-yl]amino]propylamino]
pyridine-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 "6-[3-[[2-(2-bromophenyl)quinazolin-4-yl]amino]propylamino]
pyridine-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 "6-[3-[[2-(2-bromophenyl)quinazolin-4-yl]amino]propylamino]
pyridine-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 "6-[3-[[2-(2-bromophenyl)quinazolin-4-yl]amino]propylamino]
nicotinonitrile"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "InChI=1S/C23H19BrN6/c24-19-8-3-1-6-17(19)23-29-20-9-4-2-7-
18(20)22(30-23)27-13-5-12-26-21-11-10-16(14-25)15-28-21/h1-4,6-11,15H,5,12-13H
2,(H,26,28)(H,27,29,30)"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "GKZQJCRMSZAVIK-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 { 52, 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 "458.08546"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "C23H19BrN6"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "459.3"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "C1=CC=C2C(=C1)C(=NC(=N2)C3=CC=CC=C3Br)NCCCNC4=NC=C(C=C4)C#N"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "C1=CC=C2C(=C1)C(=NC(=N2)C3=CC=CC=C3Br)NCCCNC4=NC=C(C=C4)C#N"
      },
      {
        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 { 865, 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 "458.08546"
      }
    },
    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
    }
  }
}