PC-Compounds ::= {
  {
    id {
      id cid 67908419
    },
    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 {
        cl,
        o,
        n,
        n,
        n,
        n,
        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
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        3,
        3,
        4,
        4,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        8,
        8,
        9,
        10,
        11,
        11,
        12,
        12,
        13,
        13,
        14,
        14,
        14,
        15,
        15,
        15,
        16,
        17,
        18,
        19,
        20,
        21,
        21
      },
      aid2 {
        36,
        20,
        7,
        8,
        9,
        9,
        10,
        18,
        19,
        21,
        34,
        35,
        10,
        13,
        11,
        12,
        15,
        18,
        16,
        22,
        17,
        23,
        19,
        24,
        16,
        17,
        20,
        25,
        26,
        27,
        28,
        29,
        30,
        31,
        21,
        32,
        33
      },
      order {
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        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
        },
        conformers {
          {
            x {
              { 83516, 10, -4 },
              { 379, 10, -2 },
              { 32152, 10, -4 },
              { 32152, 10, -4 },
              { 5369, 10, -4 },
              { 5747, 10, -3 },
              { 2269, 10, -3 },
              { 35259, 10, -4 },
              { 37988, 10, -4 },
              { 2269, 10, -3 },
              { 45044, 10, -4 },
              { 2858, 10, -3 },
              { 1403, 10, -3 },
              { 41472, 10, -4 },
              { 47988, 10, -4 },
              { 4815, 10, -3 },
              { 31687, 10, -4 },
              { 1403, 10, -3 },
              { 5369, 10, -4 },
              { 44579, 10, -4 },
              { 54364, 10, -4 },
              { 49184, 10, -4 },
              { 22514, 10, -4 },
              { 1403, 10, -3 },
              { 47988, 10, -4 },
              { 54188, 10, -4 },
              { 47988, 10, -4 },
              { 54217, 10, -4 },
              { 27546, 10, -4 },
              { 1403, 10, -3 },
              { 0, 10, 0 },
              { 54569, 10, -4 },
              { 60502, 10, -4 },
              { 63537, 10, -4 },
              { 5333, 10, -3 },
              { 93516, 10, -4 }
            },
            y {
              { 36728, 10, -4 },
              { 69711, 10, -4 },
              { 24247, 10, -4 },
              { 8153, 10, -4 },
              { 112, 10, -2 },
              { 73836, 10, -4 },
              { 212, 10, -2 },
              { 33752, 10, -4 },
              { 162, 10, -2 },
              { 112, 10, -2 },
              { 35815, 10, -4 },
              { 41196, 10, -4 },
              { 262, 10, -2 },
              { 52763, 10, -4 },
              { 162, 10, -2 },
              { 4532, 10, -3 },
              { 50701, 10, -4 },
              { 62, 10, -2 },
              { 212, 10, -2 },
              { 62268, 10, -4 },
              { 6433, 10, -3 },
              { 312, 10, -2 },
              { 39917, 10, -4 },
              { 324, 10, -2 },
              { 1, 10, 0 },
              { 162, 10, -2 },
              { 224, 10, -2 },
              { 46598, 10, -4 },
              { 55315, 10, -4 },
              { 0, 10, 0 },
              { 243, 10, -2 },
              { 58134, 10, -4 },
              { 63457, 10, -4 },
              { 75114, 10, -4 },
              { 7845, 10, -3 },
              { 36728, 10, -4 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                3,
                3,
                4,
                4,
                5,
                5,
                7,
                7,
                8,
                8,
                10,
                11,
                12,
                13,
                14,
                14
              },
              aid2 {
                7,
                9,
                9,
                10,
                18,
                19,
                10,
                13,
                11,
                12,
                18,
                16,
                17,
                19,
                16,
                17
              }
            }
          }
        }
      }
    },
    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 { 354, 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 4
      },
      {
        urn {
          label "Count",
          name "Hydrogen Bond Donor",
          datatype uint,
          implementation "E_NHDONORS",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.10.14"
        },
        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 "2021.10.14"
        },
        value ival 3
      },
      {
        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 '00000371C073A0000400000000000000000000000001600000003C40
0000000000005801FC00001E00100000000C0CC19F043FD0B74C1000A803B677640082802D3512
A009D8A1B874D88868F2C0DDD1942508688002C8C9A71889809E08000000000000001000000000
000000000000000000'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 "2-amino-1-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]et
hanone;hydrochloride"
      },
      {
        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 "2-amino-1-[4-(2-methyl-1-imidazo[4,5-c]pyridinyl)phenyl]et
hanone;hydrochloride"
      },
      {
        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 "2-amino-1-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]et
hanone;hydrochloride"
      },
      {
        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 "2-amino-1-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]et
hanone;hydrochloride"
      },
      {
        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 "2-azanyl-1-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]e
thanone;hydrochloride"
      },
      {
        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 "2-amino-1-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]et
hanone;hydrochloride"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "InChI=1S/C15H14N4O.ClH/c1-10-18-13-9-17-7-6-14(13)19(10)12
-4-2-11(3-5-12)15(20)8-16;/h2-7,9H,8,16H2,1H3;1H"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "XKCLMOTXJUSXIO-UHFFFAOYSA-N"
      },
      {
        urn {
          label "Mass",
          name "Exact",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "302.0934388"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "C15H15ClN4O"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "302.76"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "CC1=NC2=C(N1C3=CC=C(C=C3)C(=O)CN)C=CN=C2.Cl"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "CC1=NC2=C(N1C3=CC=C(C=C3)C(=O)CN)C=CN=C2.Cl"
      },
      {
        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 { 738, 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 "302.0934388"
      }
    },
    count {
      heavy-atom 21,
      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 2,
      tautomers -1
    }
  }
}