PC-Compounds ::= {
  {
    id {
      id cid 24823675
    },
    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 {
        o,
        n,
        n,
        n,
        n,
        c,
        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,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        2,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        8,
        8,
        9,
        9,
        10,
        10,
        11,
        11,
        12,
        12,
        12,
        13,
        13,
        14,
        15,
        16,
        16,
        18,
        18,
        19,
        20,
        20,
        21,
        21,
        22,
        22,
        23,
        23,
        24
      },
      aid2 {
        6,
        36,
        8,
        14,
        29,
        14,
        17,
        17,
        18,
        38,
        17,
        19,
        7,
        8,
        25,
        9,
        10,
        26,
        27,
        11,
        12,
        13,
        28,
        15,
        30,
        31,
        32,
        33,
        15,
        34,
        16,
        35,
        19,
        37,
        20,
        21,
        39,
        22,
        40,
        23,
        41,
        24,
        42,
        24,
        43,
        44
      },
      order {
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 6,
        above 1,
        top 7,
        bottom 8,
        below 25,
        parity any,
        type tetrahedral
      }
    },
    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 {
              { 45981, 10, -4 },
              { 63301, 10, -4 },
              { 80622, 10, -4 },
              { 97942, 10, -4 },
              { 89282, 10, -4 },
              { 45981, 10, -4 },
              { 3732, 10, -3 },
              { 54641, 10, -4 },
              { 3732, 10, -3 },
              { 2866, 10, -3 },
              { 2866, 10, -3 },
              { 45981, 10, -4 },
              { 2, 10, 0 },
              { 71962, 10, -4 },
              { 2, 10, 0 },
              { 71962, 10, -4 },
              { 89282, 10, -4 },
              { 106603, 10, -4 },
              { 80622, 10, -4 },
              { 115263, 10, -4 },
              { 106603, 10, -4 },
              { 123923, 10, -4 },
              { 115263, 10, -4 },
              { 123923, 10, -4 },
              { 5135, 10, -3 },
              { 58626, 10, -4 },
              { 50656, 10, -4 },
              { 2866, 10, -3 },
              { 63301, 10, -4 },
              { 2866, 10, -3 },
              { 49081, 10, -4 },
              { 5135, 10, -3 },
              { 42881, 10, -4 },
              { 14631, 10, -4 },
              { 14631, 10, -4 },
              { 40611, 10, -4 },
              { 66592, 10, -4 },
              { 97942, 10, -4 },
              { 80622, 10, -4 },
              { 115263, 10, -4 },
              { 101233, 10, -4 },
              { 129292, 10, -4 },
              { 115263, 10, -4 },
              { 129292, 10, -4 }
            },
            y {
              { -1345, 10, -3 },
              { -345, 10, -3 },
              { -345, 10, -3 },
              { -345, 10, -3 },
              { 1155, 10, -3 },
              { -345, 10, -3 },
              { 155, 10, -3 },
              { 155, 10, -3 },
              { 1155, 10, -3 },
              { -345, 10, -3 },
              { 1655, 10, -3 },
              { 1655, 10, -3 },
              { 155, 10, -3 },
              { 155, 10, -3 },
              { 1155, 10, -3 },
              { 1155, 10, -3 },
              { 155, 10, -3 },
              { 155, 10, -3 },
              { 1655, 10, -3 },
              { -345, 10, -3 },
              { 1155, 10, -3 },
              { 155, 10, -3 },
              { 1655, 10, -3 },
              { 1155, 10, -3 },
              { -655, 10, -3 },
              { 6299, 10, -4 },
              { 6299, 10, -4 },
              { -965, 10, -3 },
              { -965, 10, -3 },
              { 2275, 10, -3 },
              { 11181, 10, -4 },
              { 1965, 10, -3 },
              { 21919, 10, -4 },
              { -155, 10, -3 },
              { 1465, 10, -3 },
              { -1655, 10, -3 },
              { 1465, 10, -3 },
              { -965, 10, -3 },
              { 2275, 10, -3 },
              { -965, 10, -3 },
              { 1465, 10, -3 },
              { -155, 10, -3 },
              { 2275, 10, -3 },
              { 1465, 10, -3 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                wavy,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                3,
                3,
                5,
                5,
                6,
                7,
                7,
                9,
                10,
                11,
                13,
                14,
                16,
                18,
                18,
                20,
                21,
                22,
                23
              },
              aid2 {
                14,
                17,
                17,
                19,
                1,
                9,
                10,
                11,
                13,
                15,
                15,
                16,
                19,
                20,
                21,
                22,
                23,
                24,
                24
              }
            }
          }
        }
      }
    },
    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 { 361, 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 5
      },
      {
        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 '00000371E07BA0000000000000000000000000000000000000003C60
8000000000000001D000001E00100800000C1CE19A063FF096C81200A002366764008280293102
A009D8A0386C988A3EA2C0D9D18474086CD003D8D82790C0A00E80000000001000000000000000
200000000000000000'H
      },
      {
        urn {
          label "IUPAC Name",
          name "Allowed",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "2-[(2-anilinopyrimidin-4-yl)amino]-1-(o-tolyl)ethanol"
      },
      {
        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 "2-[(2-anilino-4-pyrimidinyl)amino]-1-(2-methylphenyl)ethan
ol"
      },
      {
        urn {
          label "IUPAC Name",
          name "Markup",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "2-[(2-anilinopyrimidin-4-yl)amino]-1-(2-methylphenyl)ethan
ol"
      },
      {
        urn {
          label "IUPAC Name",
          name "Preferred",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "2-[(2-anilinopyrimidin-4-yl)amino]-1-(2-methylphenyl)ethan
ol"
      },
      {
        urn {
          label "IUPAC Name",
          name "Systematic",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "1-(2-methylphenyl)-2-[(2-phenylazanylpyrimidin-4-yl)amino]
ethanol"
      },
      {
        urn {
          label "IUPAC Name",
          name "Traditional",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "2-[(2-anilinopyrimidin-4-yl)amino]-1-(o-tolyl)ethanol"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.5",
          software "InChI",
          source "iupac.org",
          release "2019.06.18"
        },
        value sval "InChI=1S/C19H20N4O/c1-14-7-5-6-10-16(14)17(24)13-21-18-11-
12-20-19(23-18)22-15-8-3-2-4-9-15/h2-12,17,24H,13H2,1H3,(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 "XMKRZGDZRRHGJW-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 { 36, 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 "320.16371127"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2019.06.18"
        },
        value sval "C19H20N4O"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "320.4"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.1.5",
          software "OEChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "CC1=CC=CC=C1C(CNC2=NC(=NC=C2)NC3=CC=CC=C3)O"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.1.5",
          software "OEChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "CC1=CC=CC=C1C(CNC2=NC(=NC=C2)NC3=CC=CC=C3)O"
      },
      {
        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 { 701, 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 "320.16371127"
      }
    },
    count {
      heavy-atom 24,
      atom-chiral 1,
      atom-chiral-def 0,
      atom-chiral-undef 1,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers -1
    }
  }
}