PC-Compounds ::= {
  {
    id {
      id cid 57392873
    },
    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
      },
      element {
        cl,
        o,
        o,
        n,
        n,
        n,
        n,
        n,
        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
      }
    },
    bonds {
      aid1 {
        1,
        2,
        2,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        13,
        13,
        14,
        14,
        15,
        16,
        17,
        17,
        19,
        19,
        20,
        20,
        21,
        21,
        21,
        22,
        22,
        23,
        23,
        24,
        25
      },
      aid2 {
        44,
        12,
        41,
        26,
        9,
        16,
        29,
        14,
        18,
        31,
        16,
        18,
        18,
        25,
        26,
        42,
        43,
        11,
        13,
        12,
        15,
        21,
        12,
        27,
        15,
        28,
        17,
        20,
        30,
        22,
        19,
        32,
        23,
        26,
        24,
        33,
        34,
        35,
        36,
        25,
        37,
        24,
        38,
        39,
        40
      },
      order {
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        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,
          44
        },
        conformers {
          {
            x {
              { 108681, 10, -4 },
              { 5369, 10, -4 },
              { 74651, 10, -4 },
              { 2269, 10, -3 },
              { 4001, 10, -3 },
              { 3135, 10, -3 },
              { 48671, 10, -4 },
              { 83312, 10, -4 },
              { 2269, 10, -3 },
              { 2269, 10, -3 },
              { 1403, 10, -3 },
              { 1403, 10, -3 },
              { 3135, 10, -3 },
              { 48671, 10, -4 },
              { 3135, 10, -3 },
              { 3135, 10, -3 },
              { 57331, 10, -4 },
              { 4001, 10, -3 },
              { 65991, 10, -4 },
              { 48671, 10, -4 },
              { 2269, 10, -3 },
              { 4001, 10, -3 },
              { 65991, 10, -4 },
              { 57331, 10, -4 },
              { 48671, 10, -4 },
              { 74651, 10, -4 },
              { 866, 10, -3 },
              { 3672, 10, -3 },
              { 1732, 10, -3 },
              { 3672, 10, -3 },
              { 34641, 10, -4 },
              { 57331, 10, -4 },
              { 43301, 10, -4 },
              { 1649, 10, -3 },
              { 2269, 10, -3 },
              { 2889, 10, -3 },
              { 4001, 10, -3 },
              { 7136, 10, -3 },
              { 57331, 10, -4 },
              { 5404, 10, -3 },
              { 0, 10, 0 },
              { 88681, 10, -4 },
              { 83312, 10, -4 },
              { 118681, 10, -4 }
            },
            y {
              { 487, 10, -2 },
              { 162, 10, -2 },
              { 662, 10, -2 },
              { 462, 10, -2 },
              { 762, 10, -2 },
              { 612, 10, -2 },
              { 612, 10, -2 },
              { 812, 10, -2 },
              { 362, 10, -2 },
              { 162, 10, -2 },
              { 312, 10, -2 },
              { 212, 10, -2 },
              { 312, 10, -2 },
              { 812, 10, -2 },
              { 212, 10, -2 },
              { 512, 10, -2 },
              { 762, 10, -2 },
              { 662, 10, -2 },
              { 812, 10, -2 },
              { 912, 10, -2 },
              { 62, 10, -2 },
              { 462, 10, -2 },
              { 912, 10, -2 },
              { 962, 10, -2 },
              { 512, 10, -2 },
              { 762, 10, -2 },
              { 343, 10, -2 },
              { 343, 10, -2 },
              { 493, 10, -2 },
              { 181, 10, -2 },
              { 793, 10, -2 },
              { 7, 10, 0 },
              { 943, 10, -2 },
              { 62, 10, -2 },
              { 0, 10, 0 },
              { 62, 10, -2 },
              { 4, 10, 0 },
              { 943, 10, -2 },
              { 1024, 10, -2 },
              { 481, 10, -2 },
              { 193, 10, -2 },
              { 781, 10, -2 },
              { 874, 10, -2 },
              { 487, 10, -2 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                6,
                6,
                7,
                7,
                9,
                9,
                10,
                10,
                11,
                13,
                14,
                14,
                16,
                17,
                19,
                20,
                22,
                23
              },
              aid2 {
                16,
                18,
                18,
                25,
                11,
                13,
                12,
                15,
                12,
                15,
                17,
                20,
                22,
                19,
                23,
                24,
                25,
                24
              }
            }
          }
        }
      }
    },
    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 { 449, 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 6
      },
      {
        urn {
          label "Count",
          name "Hydrogen Bond Donor",
          datatype uint,
          implementation "E_NHDONORS",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.10.14"
        },
        value ival 5
      },
      {
        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 5
      },
      {
        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 '00000371E07BB0000400000000000000000000000000000000003C60
8000000000000001D000001E00100800000C0CC19A043FF696C81200A802377774008280293522
A009D8213E6CD8882EF2C2DDD38475086ED01BC8D9A79CD8238E08000042000800001000008400
100000000000000000'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 "3-[[4-(3-hydroxy-4-methyl-anilino)pyrimidin-2-yl]amino]ben
zamide;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 "3-[[4-(3-hydroxy-4-methylanilino)-2-pyrimidinyl]amino]benz
amide;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 "3-[[4-(3-hydroxy-4-methylanilino)pyrimidin-2-yl]amino]benz
amide;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 "3-[[4-(3-hydroxy-4-methylanilino)pyrimidin-2-yl]amino]benz
amide;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 "3-[[4-[(4-methyl-3-oxidanyl-phenyl)amino]pyrimidin-2-yl]am
ino]benzamide;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 "3-[[4-(3-hydroxy-4-methyl-anilino)pyrimidin-2-yl]amino]ben
zamide;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/C18H17N5O2.ClH/c1-11-5-6-14(10-15(11)24)21-16-7-8
-20-18(23-16)22-13-4-2-3-12(9-13)17(19)25;/h2-10,24H,1H3,(H2,19,25)(H2,20,21,2
2,23);1H"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "QZFLQLMWGKMMGY-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 "371.1149025"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "C18H18ClN5O2"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "371.8"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "CC1=C(C=C(C=C1)NC2=NC(=NC=C2)NC3=CC=CC(=C3)C(=O)N)O.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=C(C=C(C=C1)NC2=NC(=NC=C2)NC3=CC=CC(=C3)C(=O)N)O.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 { 113, 10, 0 }
      },
      {
        urn {
          label "Weight",
          name "MonoIsotopic",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "371.1149025"
      }
    },
    count {
      heavy-atom 26,
      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
    }
  }
}