PC-Compounds ::= {
  {
    id {
      id cid 25138016
    },
    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
      },
      element {
        br,
        o,
        o,
        n,
        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
      }
    },
    bonds {
      aid1 {
        1,
        2,
        2,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        10,
        10,
        11,
        12,
        12,
        13,
        13,
        15,
        15,
        16,
        16,
        17,
        18,
        18,
        19,
        20,
        20,
        21,
        22,
        22,
        23,
        24
      },
      aid2 {
        17,
        21,
        37,
        25,
        9,
        14,
        28,
        10,
        11,
        27,
        11,
        14,
        14,
        24,
        25,
        38,
        39,
        12,
        15,
        16,
        17,
        20,
        13,
        26,
        18,
        25,
        19,
        29,
        21,
        30,
        22,
        19,
        31,
        32,
        24,
        33,
        23,
        23,
        34,
        35,
        36
      },
      order {
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        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
        },
        conformers {
          {
            x {
              { 2, 10, 0 },
              { 54641, 10, -4 },
              { 89282, 10, -4 },
              { 54641, 10, -4 },
              { 3732, 10, -3 },
              { 45981, 10, -4 },
              { 63301, 10, -4 },
              { 97942, 10, -4 },
              { 63301, 10, -4 },
              { 3732, 10, -3 },
              { 45981, 10, -4 },
              { 71962, 10, -4 },
              { 80622, 10, -4 },
              { 54641, 10, -4 },
              { 63301, 10, -4 },
              { 45981, 10, -4 },
              { 2866, 10, -3 },
              { 80622, 10, -4 },
              { 71962, 10, -4 },
              { 54641, 10, -4 },
              { 45981, 10, -4 },
              { 2866, 10, -3 },
              { 3732, 10, -3 },
              { 63301, 10, -4 },
              { 89282, 10, -4 },
              { 71962, 10, -4 },
              { 31951, 10, -4 },
              { 49272, 10, -4 },
              { 57932, 10, -4 },
              { 5135, 10, -3 },
              { 85991, 10, -4 },
              { 71962, 10, -4 },
              { 54641, 10, -4 },
              { 23291, 10, -4 },
              { 3732, 10, -3 },
              { 68671, 10, -4 },
              { 54641, 10, -4 },
              { 103312, 10, -4 },
              { 97942, 10, -4 }
            },
            y {
              { -169, 10, -2 },
              { -369, 10, -2 },
              { 131, 10, -2 },
              { 231, 10, -2 },
              { -69, 10, -2 },
              { 81, 10, -2 },
              { 81, 10, -2 },
              { 281, 10, -2 },
              { 281, 10, -2 },
              { -169, 10, -2 },
              { -19, 10, -2 },
              { 231, 10, -2 },
              { 281, 10, -2 },
              { 131, 10, -2 },
              { 381, 10, -2 },
              { -219, 10, -2 },
              { -219, 10, -2 },
              { 381, 10, -2 },
              { 431, 10, -2 },
              { -69, 10, -2 },
              { -319, 10, -2 },
              { -319, 10, -2 },
              { -369, 10, -2 },
              { -19, 10, -2 },
              { 231, 10, -2 },
              { 169, 10, -2 },
              { -38, 10, -2 },
              { 262, 10, -2 },
              { 412, 10, -2 },
              { -188, 10, -2 },
              { 412, 10, -2 },
              { 493, 10, -2 },
              { -131, 10, -2 },
              { -35, 10, -1 },
              { -431, 10, -2 },
              { -5, 10, -1 },
              { -431, 10, -2 },
              { 25, 10, -1 },
              { 343, 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,
                12,
                13,
                15,
                16,
                17,
                18,
                20,
                21,
                22
              },
              aid2 {
                11,
                14,
                14,
                24,
                12,
                15,
                16,
                17,
                20,
                13,
                18,
                19,
                21,
                22,
                19,
                24,
                23,
                23
              }
            }
          }
        }
      }
    },
    charge 0,
    props {
      {
        urn {
          label "Compound",
          name "Canonicalized",
          datatype uint,
          release "2019.01.04"
        },
        value ival 1
      },
      {
        urn {
          label "Compound Complexity",
          datatype double,
          implementation "E_COMPLEXITY",
          version "3.4.6.11",
          software "Cactvs",
          source "xemistry.com",
          release "2019.06.18"
        },
        value fval { 455, 10, 0 }
      },
      {
        urn {
          label "Count",
          name "Hydrogen Bond Acceptor",
          datatype uint,
          implementation "E_NHACCEPTORS",
          version "3.4.6.11",
          software "Cactvs",
          source "xemistry.com",
          release "2019.06.18"
        },
        value ival 6
      },
      {
        urn {
          label "Count",
          name "Hydrogen Bond Donor",
          datatype uint,
          implementation "E_NHDONORS",
          version "3.4.6.11",
          software "Cactvs",
          source "xemistry.com",
          release "2019.06.18"
        },
        value ival 4
      },
      {
        urn {
          label "Count",
          name "Rotatable Bond",
          datatype uint,
          implementation "E_NROTBONDS",
          version "3.4.6.11",
          software "Cactvs",
          source "xemistry.com",
          release "2019.06.18"
        },
        value ival 5
      },
      {
        urn {
          label "Fingerprint",
          name "SubStructure Keys",
          datatype fingerprint,
          parameters "extended 2",
          implementation "E_SCREEN",
          version "3.4.6.11",
          software "Cactvs",
          source "xemistry.com",
          release "2019.06.18"
        },
        value binary '00000371C07BB0000010000000000000000000000000000000003C60
8000000000000001D000001E0050080001AC0CC19A043DF696C81200A802377774008280293522
A409D8213E6CF8882EF2C2DDD38475086ED01BC8DBB79CD8038E00100042000000080020008400
000010000000000000'H
      },
      {
        urn {
          label "IUPAC Name",
          name "Allowed",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "3-[[4-(2-bromo-5-hydroxy-anilino)pyrimidin-2-yl]amino]benz
amide"
      },
      {
        urn {
          label "IUPAC Name",
          name "CAS-like Style",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "3-[[4-(2-bromo-5-hydroxyanilino)-2-pyrimidinyl]amino]benza
mide"
      },
      {
        urn {
          label "IUPAC Name",
          name "Markup",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "3-[[4-(2-bromo-5-hydroxyanilino)pyrimidin-2-yl]amino]benza
mide"
      },
      {
        urn {
          label "IUPAC Name",
          name "Preferred",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "3-[[4-(2-bromo-5-hydroxyanilino)pyrimidin-2-yl]amino]benza
mide"
      },
      {
        urn {
          label "IUPAC Name",
          name "Systematic",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "3-[[4-[(2-bromanyl-5-oxidanyl-phenyl)amino]pyrimidin-2-yl]
amino]benzamide"
      },
      {
        urn {
          label "IUPAC Name",
          name "Traditional",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "3-[[4-(2-bromo-5-hydroxy-anilino)pyrimidin-2-yl]amino]benz
amide"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.5",
          software "InChI",
          source "iupac.org",
          release "2019.06.18"
        },
        value sval "InChI=1S/C17H14BrN5O2/c18-13-5-4-12(24)9-14(13)22-15-6-7-2
0-17(23-15)21-11-3-1-2-10(8-11)16(19)25/h1-9,24H,(H2,19,25)(H2,20,21,22,23)"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.5",
          software "InChI",
          source "iupac.org",
          release "2019.06.18"
        },
        value sval "RQCALQIWVOZDDF-UHFFFAOYSA-N"
      },
      {
        urn {
          label "Log P",
          name "XLogP3-AA",
          datatype double,
          version "3.0",
          source "sioc-ccbg.ac.cn",
          release "2019.06.18"
        },
        value fval { 32, 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 "399.03309"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2019.06.18"
        },
        value sval "C17H14BrN5O2"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "400.2"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.1.5",
          software "OEChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "C1=CC(=CC(=C1)NC2=NC=CC(=N2)NC3=C(C=CC(=C3)O)Br)C(=O)N"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.1.5",
          software "OEChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "C1=CC(=CC(=C1)NC2=NC=CC(=N2)NC3=C(C=CC(=C3)O)Br)C(=O)N"
      },
      {
        urn {
          label "Topological",
          name "Polar Surface Area",
          datatype double,
          implementation "E_TPSA",
          version "3.4.6.11",
          software "Cactvs",
          source "xemistry.com",
          release "2019.06.18"
        },
        value fval { 113, 10, 0 }
      },
      {
        urn {
          label "Weight",
          name "MonoIsotopic",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "399.03309"
      }
    },
    count {
      heavy-atom 25,
      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
    }
  }
}