PC-Compounds ::= {
  {
    id {
      id cid 666093
    },
    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
      },
      element {
        cl,
        o,
        o,
        n,
        n,
        n,
        n,
        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,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        7,
        8,
        9,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        13,
        14,
        14,
        15,
        16,
        16,
        17,
        17,
        17,
        18,
        18,
        19,
        19,
        20,
        20,
        20,
        21,
        21,
        22,
        22,
        24,
        24
      },
      aid2 {
        23,
        16,
        20,
        24,
        43,
        7,
        8,
        9,
        9,
        11,
        25,
        8,
        13,
        15,
        10,
        12,
        14,
        15,
        16,
        26,
        27,
        13,
        28,
        17,
        18,
        19,
        29,
        30,
        31,
        32,
        33,
        34,
        21,
        35,
        22,
        36,
        24,
        37,
        38,
        23,
        39,
        23,
        40,
        41,
        42
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        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,
          39,
          40,
          41,
          42,
          43
        },
        conformers {
          {
            x {
              { 81899, 10, -4 },
              { 3403, 10, -3 },
              { 25369, 10, -4 },
              { 6001, 10, -3 },
              { 5135, 10, -3 },
              { 5135, 10, -3 },
              { 69473, 10, -4 },
              { 6001, 10, -3 },
              { 5135, 10, -3 },
              { 69473, 10, -4 },
              { 4269, 10, -3 },
              { 4269, 10, -3 },
              { 4269, 10, -3 },
              { 72579, 10, -4 },
              { 75309, 10, -4 },
              { 4269, 10, -3 },
              { 3403, 10, -3 },
              { 82364, 10, -4 },
              { 65901, 10, -4 },
              { 3403, 10, -3 },
              { 85471, 10, -4 },
              { 69007, 10, -4 },
              { 78792, 10, -4 },
              { 25369, 10, -4 },
              { 5672, 10, -3 },
              { 40569, 10, -4 },
              { 36584, 10, -4 },
              { 3732, 10, -3 },
              { 81509, 10, -4 },
              { 4481, 10, -3 },
              { 48796, 10, -4 },
              { 3713, 10, -3 },
              { 2866, 10, -3 },
              { 3093, 10, -3 },
              { 86505, 10, -4 },
              { 59834, 10, -4 },
              { 3615, 10, -3 },
              { 40135, 10, -4 },
              { 91538, 10, -4 },
              { 64867, 10, -4 },
              { 23249, 10, -4 },
              { 19264, 10, -4 },
              { 2, 10, 0 }
            },
            y {
              { 57084, 10, -4 },
              { -28984, 10, -4 },
              { -53984, 10, -4 },
              { 6016, 10, -4 },
              { -8984, 10, -4 },
              { 21016, 10, -4 },
              { 2969, 10, -4 },
              { 16016, 10, -4 },
              { 1016, 10, -4 },
              { 19063, 10, -4 },
              { -13984, 10, -4 },
              { 6016, 10, -4 },
              { 16016, 10, -4 },
              { 28568, 10, -4 },
              { 11016, 10, -4 },
              { -23984, 10, -4 },
              { 21016, 10, -4 },
              { 30631, 10, -4 },
              { 36012, 10, -4 },
              { -38984, 10, -4 },
              { 40136, 10, -4 },
              { 45517, 10, -4 },
              { 47579, 10, -4 },
              { -43984, 10, -4 },
              { -12084, 10, -4 },
              { -8158, 10, -4 },
              { -15061, 10, -4 },
              { 2916, 10, -4 },
              { 11016, 10, -4 },
              { -2981, 10, -3 },
              { -22907, 10, -4 },
              { 26385, 10, -4 },
              { 24116, 10, -4 },
              { 15647, 10, -4 },
              { 26016, 10, -4 },
              { 34733, 10, -4 },
              { -4481, 10, -3 },
              { -37907, 10, -4 },
              { 41414, 10, -4 },
              { 50131, 10, -4 },
              { -38158, 10, -4 },
              { -45061, 10, -4 },
              { -57084, 10, -4 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                4,
                4,
                4,
                6,
                6,
                7,
                8,
                9,
                10,
                12,
                14,
                14,
                18,
                19,
                21,
                22
              },
              aid2 {
                7,
                8,
                9,
                8,
                13,
                15,
                10,
                12,
                15,
                13,
                18,
                19,
                21,
                22,
                23,
                23
              }
            }
          }
        }
      }
    },
    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 { 382, 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 5
      },
      {
        urn {
          label "Count",
          name "Hydrogen Bond Donor",
          datatype uint,
          implementation "E_NHDONORS",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.10.14"
        },
        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 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 "2021.10.14"
        },
        value binary '00000371E07BB0000400000000000000000000000001600000003C40
0000000000005801F000001E02180800000C0AE19F263FB09EC81600A2033667640092842B2187
A01D98A03866988B38E2C1DBD187A408789802DBC8271080C00E84000000000000000800000000
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-[2-[[3-(4-chlorophenyl)-5-methyl-pyrazolo[1,5-a]pyrimidi
n-7-yl]amino]ethoxy]ethanol"
      },
      {
        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-[2-[[3-(4-chlorophenyl)-5-methyl-7-pyrazolo[1,5-a]pyrimi
dinyl]amino]ethoxy]ethanol"
      },
      {
        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-[2-[[3-(4-chlorophenyl)-5-methylpyrazolo[1,5-a]pyrimidin
-7-yl]amino]ethoxy]ethanol"
      },
      {
        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-[2-[[3-(4-chlorophenyl)-5-methylpyrazolo[1,5-a]pyrimidin
-7-yl]amino]ethoxy]ethanol"
      },
      {
        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-[2-[[3-(4-chlorophenyl)-5-methyl-pyrazolo[1,5-a]pyrimidi
n-7-yl]amino]ethoxy]ethanol"
      },
      {
        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-[2-[[3-(4-chlorophenyl)-5-methyl-pyrazolo[1,5-a]pyrimidi
n-7-yl]amino]ethoxy]ethanol"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "InChI=1S/C17H19ClN4O2/c1-12-10-16(19-6-8-24-9-7-23)22-17(2
1-12)15(11-20-22)13-2-4-14(18)5-3-13/h2-5,10-11,19,23H,6-9H2,1H3"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "GBWMDPHRFOWTEA-UHFFFAOYSA-N"
      },
      {
        urn {
          label "Log P",
          name "XLogP3-AA",
          datatype double,
          version "3.0",
          source "sioc-ccbg.ac.cn",
          release "2021.10.14"
        },
        value fval { 25, 10, -1 }
      },
      {
        urn {
          label "Mass",
          name "Exact",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "346.1196536"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "C17H19ClN4O2"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "346.8"
      },
      {
        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(C=NN2C(=C1)NCCOCCO)C3=CC=C(C=C3)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(C=NN2C(=C1)NCCOCCO)C3=CC=C(C=C3)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 { 717, 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 "346.1196536"
      }
    },
    count {
      heavy-atom 24,
      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
    }
  }
}