PC-Compounds ::= {
  {
    id {
      id cid 67867992
    },
    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
      },
      element {
        cl,
        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,
        h
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        4,
        4,
        4,
        5,
        5,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        9,
        9,
        10,
        11,
        12,
        12,
        13,
        13,
        14,
        14,
        15,
        15,
        15,
        16,
        16,
        16,
        17,
        18,
        19,
        20,
        21,
        22,
        22
      },
      aid2 {
        37,
        38,
        21,
        8,
        9,
        10,
        10,
        11,
        19,
        20,
        22,
        35,
        36,
        11,
        14,
        12,
        13,
        16,
        19,
        17,
        23,
        18,
        24,
        20,
        25,
        17,
        18,
        21,
        26,
        27,
        28,
        29,
        30,
        31,
        32,
        22,
        33,
        34
      },
      order {
        single,
        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,
          37,
          38
        },
        conformers {
          {
            x {
              { 56747, 10, -4 },
              { 0, 10, 0 },
              { 67879, 10, -4 },
              { 6213, 10, -3 },
              { 6213, 10, -3 },
              { 35348, 10, -4 },
              { 87449, 10, -4 },
              { 52668, 10, -4 },
              { 65237, 10, -4 },
              { 67967, 10, -4 },
              { 52668, 10, -4 },
              { 75022, 10, -4 },
              { 58559, 10, -4 },
              { 44008, 10, -4 },
              { 7145, 10, -3 },
              { 77967, 10, -4 },
              { 78129, 10, -4 },
              { 61665, 10, -4 },
              { 44008, 10, -4 },
              { 35348, 10, -4 },
              { 74557, 10, -4 },
              { 84342, 10, -4 },
              { 79163, 10, -4 },
              { 52492, 10, -4 },
              { 44008, 10, -4 },
              { 77967, 10, -4 },
              { 84167, 10, -4 },
              { 77967, 10, -4 },
              { 84196, 10, -4 },
              { 57525, 10, -4 },
              { 44008, 10, -4 },
              { 29978, 10, -4 },
              { 84548, 10, -4 },
              { 9048, 10, -3 },
              { 93516, 10, -4 },
              { 83308, 10, -4 },
              { 66747, 10, -4 },
              { 1, 10, 0 }
            },
            y {
              { 0, 10, 0 },
              { 49214, 10, -4 },
              { 94684, 10, -4 },
              { 4922, 10, -3 },
              { 33126, 10, -4 },
              { 36173, 10, -4 },
              { 98809, 10, -4 },
              { 46173, 10, -4 },
              { 58726, 10, -4 },
              { 41173, 10, -4 },
              { 36173, 10, -4 },
              { 60788, 10, -4 },
              { 66169, 10, -4 },
              { 51173, 10, -4 },
              { 77736, 10, -4 },
              { 41173, 10, -4 },
              { 70293, 10, -4 },
              { 75674, 10, -4 },
              { 31173, 10, -4 },
              { 46173, 10, -4 },
              { 87241, 10, -4 },
              { 89303, 10, -4 },
              { 56173, 10, -4 },
              { 6489, 10, -3 },
              { 57373, 10, -4 },
              { 34973, 10, -4 },
              { 41173, 10, -4 },
              { 47373, 10, -4 },
              { 71572, 10, -4 },
              { 80288, 10, -4 },
              { 24973, 10, -4 },
              { 49273, 10, -4 },
              { 83107, 10, -4 },
              { 8843, 10, -3 },
              { 100087, 10, -4 },
              { 103423, 10, -4 },
              { 0, 10, 0 },
              { 49214, 10, -4 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                4,
                4,
                5,
                5,
                6,
                6,
                8,
                8,
                9,
                9,
                11,
                12,
                13,
                14,
                15,
                15
              },
              aid2 {
                8,
                10,
                10,
                11,
                19,
                20,
                11,
                14,
                12,
                13,
                19,
                17,
                18,
                20,
                17,
                18
              }
            }
          }
        }
      }
    },
    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 3
      },
      {
        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 '00000371E073A0000600000000000000000000000001600000003C40
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;dihydrochloride"
      },
      {
        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;dihydrochloride"
      },
      {
        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;dihydrochloride"
      },
      {
        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;dihydrochloride"
      },
      {
        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;dihydrochloride"
      },
      {
        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;dihydrochloride"
      },
      {
        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.2ClH/c1-10-18-13-9-17-7-6-14(13)19(10)1
2-4-2-11(3-5-12)15(20)8-16;;/h2-7,9H,8,16H2,1H3;2*1H"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "AIBJJOWUZDYCPS-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 "338.0701165"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "C15H16Cl2N4O"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "339.2"
      },
      {
        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.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.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 "338.0701165"
      }
    },
    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 3,
      tautomers -1
    }
  }
}