PC-Compounds ::= {
  {
    id {
      id cid 58367772
    },
    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
      },
      element {
        cl,
        o,
        o,
        n,
        n,
        n,
        n,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        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,
        8,
        9,
        10,
        10,
        11,
        12,
        12,
        13,
        13,
        14,
        14,
        15,
        16,
        16,
        17,
        18,
        19
      },
      aid2 {
        20,
        15,
        20,
        9,
        10,
        13,
        18,
        21,
        19,
        21,
        21,
        29,
        30,
        9,
        11,
        12,
        15,
        11,
        14,
        22,
        18,
        19,
        16,
        23,
        17,
        24,
        20,
        17,
        25,
        26,
        27,
        28
      },
      order {
        single,
        double,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        double,
        single,
        double,
        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
        },
        conformers {
          {
            x {
              { 46318, 10, -4 },
              { 59674, 10, -4 },
              { 33426, 10, -4 },
              { 3732, 10, -3 },
              { 77619, 10, -4 },
              { 77619, 10, -4 },
              { 92619, 10, -4 },
              { 52619, 10, -4 },
              { 46783, 10, -4 },
              { 3732, 10, -3 },
              { 46783, 10, -4 },
              { 62619, 10, -4 },
              { 2866, 10, -3 },
              { 2866, 10, -3 },
              { 49889, 10, -4 },
              { 2, 10, 0 },
              { 2, 10, 0 },
              { 67619, 10, -4 },
              { 67619, 10, -4 },
              { 43211, 10, -4 },
              { 82619, 10, -4 },
              { 48709, 10, -4 },
              { 2866, 10, -3 },
              { 2866, 10, -3 },
              { 14631, 10, -4 },
              { 14631, 10, -4 },
              { 64519, 10, -4 },
              { 64519, 10, -4 },
              { 95719, 10, -4 },
              { 95719, 10, -4 }
            },
            y {
              { -2225, 10, -3 },
              { -7364, 10, -4 },
              { -10683, 10, -4 },
              { 725, 10, -3 },
              { 359, 10, -3 },
              { 20911, 10, -4 },
              { 1225, 10, -3 },
              { 1225, 10, -3 },
              { 4203, 10, -4 },
              { 1725, 10, -3 },
              { 20298, 10, -4 },
              { 1225, 10, -3 },
              { 225, 10, -3 },
              { 2225, 10, -3 },
              { -5302, 10, -4 },
              { 725, 10, -3 },
              { 1725, 10, -3 },
              { 359, 10, -3 },
              { 20911, 10, -4 },
              { -12745, 10, -4 },
              { 1225, 10, -3 },
              { 26191, 10, -4 },
              { -395, 10, -3 },
              { 2845, 10, -3 },
              { 415, 10, -3 },
              { 2035, 10, -3 },
              { -1779, 10, -4 },
              { 2628, 10, -3 },
              { 1762, 10, -3 },
              { 6881, 10, -4 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                4,
                4,
                4,
                5,
                5,
                6,
                6,
                8,
                8,
                10,
                10,
                12,
                12,
                13,
                14,
                16
              },
              aid2 {
                9,
                10,
                13,
                18,
                21,
                19,
                21,
                9,
                11,
                11,
                14,
                18,
                19,
                16,
                17,
                17
              }
            }
          }
        }
      }
    },
    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 { 425, 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 5
      },
      {
        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 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 "2021.05.07"
        },
        value binary '00000371C073B0000400000000000000000000000001600000002C58
0000000000005801F800001E02100000000C0EC19E043DD0B74C1800A803F47F64008280293702
A009D821B866D8C828FAC1DDF1842508688002C8C9271889C09E80000000000000000000000000
000000000000000000'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-[2-(2-aminopyrimidin-5-yl)indolizin-3-yl]-2-oxo-acetyl
 chloride"
      },
      {
        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-[2-(2-amino-5-pyrimidinyl)-3-indolizinyl]-2-oxoacetyl
 chloride"
      },
      {
        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-[2-(2-aminopyrimidin-5-yl)indolizin-3-yl]-2-oxoacetyl
 chloride"
      },
      {
        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-[2-(2-aminopyrimidin-5-yl)indolizin-3-yl]-2-oxoacetyl
 chloride"
      },
      {
        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-[2-(2-azanylpyrimidin-5-yl)indolizin-3-yl]-2-oxidanylide
ne-ethanoyl chloride"
      },
      {
        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-[2-(2-aminopyrimidin-5-yl)indolizin-3-yl]-2-keto-acetyl
 chloride"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "InChI=1S/C14H9ClN4O2/c15-13(21)12(20)11-10(8-6-17-14(16)18
-7-8)5-9-3-1-2-4-19(9)11/h1-7H,(H2,16,17,18)"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "IEQYUZHKERZBDB-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 "300.0414032"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "C14H9ClN4O2"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "300.70"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "C1=CC2=CC(=C(N2C=C1)C(=O)C(=O)Cl)C3=CN=C(N=C3)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=CC2=CC(=C(N2C=C1)C(=O)C(=O)Cl)C3=CN=C(N=C3)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 { 904, 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 "300.0414032"
      }
    },
    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 1,
      tautomers -1
    }
  }
}