PC-Compounds ::= {
  {
    id {
      id cid 25138029
    },
    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
      },
      element {
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        3,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        9,
        9,
        10,
        11,
        11,
        12,
        12,
        14,
        14,
        15,
        15,
        16,
        16,
        17,
        18,
        18,
        19,
        20,
        20,
        21,
        21,
        22,
        23,
        25,
        25,
        25
      },
      aid2 {
        17,
        25,
        24,
        9,
        10,
        26,
        8,
        13,
        28,
        10,
        13,
        13,
        23,
        24,
        41,
        42,
        11,
        15,
        14,
        16,
        20,
        12,
        27,
        18,
        24,
        17,
        29,
        19,
        30,
        21,
        31,
        22,
        19,
        32,
        33,
        23,
        34,
        22,
        35,
        36,
        37,
        38,
        39,
        40
      },
      order {
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        double,
        single,
        single,
        double,
        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,
          39,
          40,
          41,
          42
        },
        conformers {
          {
            x {
              { 2866, 10, -3 },
              { 115263, 10, -4 },
              { 45981, 10, -4 },
              { 80622, 10, -4 },
              { 63301, 10, -4 },
              { 71962, 10, -4 },
              { 123923, 10, -4 },
              { 89282, 10, -4 },
              { 3732, 10, -3 },
              { 54641, 10, -4 },
              { 97942, 10, -4 },
              { 106603, 10, -4 },
              { 71962, 10, -4 },
              { 3732, 10, -3 },
              { 89282, 10, -4 },
              { 2866, 10, -3 },
              { 2866, 10, -3 },
              { 106603, 10, -4 },
              { 97942, 10, -4 },
              { 54641, 10, -4 },
              { 2, 10, 0 },
              { 2, 10, 0 },
              { 63301, 10, -4 },
              { 115263, 10, -4 },
              { 2, 10, 0 },
              { 45981, 10, -4 },
              { 97942, 10, -4 },
              { 80622, 10, -4 },
              { 4269, 10, -3 },
              { 83913, 10, -4 },
              { 2866, 10, -3 },
              { 111972, 10, -4 },
              { 97942, 10, -4 },
              { 49272, 10, -4 },
              { 14631, 10, -4 },
              { 14631, 10, -4 },
              { 63301, 10, -4 },
              { 231, 10, -2 },
              { 14631, 10, -4 },
              { 169, 10, -2 },
              { 129292, 10, -4 },
              { 123923, 10, -4 }
            },
            y {
              { 175, 10, -2 },
              { -225, 10, -2 },
              { -125, 10, -2 },
              { -125, 10, -2 },
              { -125, 10, -2 },
              { 25, 10, -2 },
              { -75, 10, -2 },
              { -75, 10, -2 },
              { -75, 10, -2 },
              { -75, 10, -2 },
              { -125, 10, -2 },
              { -75, 10, -2 },
              { -75, 10, -2 },
              { 25, 10, -2 },
              { 25, 10, -2 },
              { -125, 10, -2 },
              { 75, 10, -2 },
              { 25, 10, -2 },
              { 75, 10, -2 },
              { 25, 10, -2 },
              { -75, 10, -2 },
              { 25, 10, -2 },
              { 75, 10, -2 },
              { -125, 10, -2 },
              { 225, 10, -2 },
              { -187, 10, -2 },
              { -187, 10, -2 },
              { -187, 10, -2 },
              { 56, 10, -2 },
              { 56, 10, -2 },
              { -187, 10, -2 },
              { 56, 10, -2 },
              { 137, 10, -2 },
              { 56, 10, -2 },
              { -106, 10, -2 },
              { 56, 10, -2 },
              { 137, 10, -2 },
              { 27869, 10, -4 },
              { 256, 10, -2 },
              { 17131, 10, -4 },
              { -106, 10, -2 },
              { -13, 10, -2 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                5,
                5,
                6,
                6,
                8,
                8,
                9,
                9,
                10,
                11,
                12,
                14,
                15,
                16,
                17,
                18,
                20,
                21
              },
              aid2 {
                10,
                13,
                13,
                23,
                11,
                15,
                14,
                16,
                20,
                12,
                18,
                17,
                19,
                21,
                22,
                19,
                23,
                22
              }
            }
          }
        }
      }
    },
    charge 0,
    props {
      {
        urn {
          label "Compound",
          name "Canonicalized",
          datatype uint,
          release "2010.01.29"
        },
        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 { 436, 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 3
      },
      {
        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 6
      },
      {
        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 '00000371E07BB0000000000000000000000000000000000000003C60
8000000000000001D000001E00100000000C0CC19A063FF696C81400A802377774008288293522
A009D8213E6CD88C2EF2C4FDDB8435286ED01BC8E9A79CD8038E00000042000000000000008400
000000000000000000'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-(3-methoxyanilino)pyrimidin-2-yl]amino]benzamide"
      },
      {
        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-(3-methoxyanilino)-2-pyrimidinyl]amino]benzamide"
      },
      {
        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-(3-methoxyanilino)pyrimidin-2-yl]amino]benzamide"
      },
      {
        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-(3-methoxyanilino)pyrimidin-2-yl]amino]benzamide"
      },
      {
        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-[(3-methoxyphenyl)amino]pyrimidin-2-yl]amino]benzami
de"
      },
      {
        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-(m-anisidino)pyrimidin-2-yl]amino]benzamide"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.5",
          software "InChI",
          source "iupac.org",
          release "2019.06.18"
        },
        value sval "InChI=1S/C18H17N5O2/c1-25-15-7-3-6-14(11-15)21-16-8-9-20-1
8(23-16)22-13-5-2-4-12(10-13)17(19)24/h2-11H,1H3,(H2,19,24)(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 "LSZKBMPGCQYVIF-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 { 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 "335.13822480"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2019.06.18"
        },
        value sval "C18H17N5O2"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "335.4"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.1.5",
          software "OEChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "COC1=CC=CC(=C1)NC2=NC(=NC=C2)NC3=CC=CC(=C3)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 "COC1=CC=CC(=C1)NC2=NC(=NC=C2)NC3=CC=CC(=C3)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 { 102, 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 "335.13822480"
      }
    },
    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
    }
  }
}