
 CGP-7930

 53 53  0  0  0  0  0  0  0  0999 V2000
    1.1319   -0.5012    0.1377 C   0  0  0  0  0
    2.6829   -0.4422    0.1112 C   0  0  0  0  0
    3.1597   -1.1533    1.3965 C   0  0  0  0  0
    3.1147   -1.2539   -1.1300 C   0  0  0  0  0
    3.2483    0.9974    0.0475 C   0  0  0  0  0
    2.3829    2.1025    0.0003 C   0  0  0  0  0
    2.8562    3.4175   -0.0686 C   0  0  0  0  0
    4.2378    3.6483   -0.0493 C   0  0  0  0  0
    5.1682    2.5961    0.0164 C   0  0  0  0  0
    4.6350    1.2836    0.0413 C   0  0  0  0  0
    5.5090    0.2315    0.0484 O   0  0  0  0  0
    6.6882    2.8881    0.0730 C   0  0  0  0  0
    7.3072    2.2907    1.3570 C   0  0  0  0  0
    7.4028    2.3128   -1.1691 C   0  0  0  0  0
    7.0313    4.4016    0.1003 C   0  0  0  0  0
    1.8815    4.5741   -0.1520 C   0  0  0  0  0
    1.3835    4.9557   -1.5791 C   0  0  0  0  0
    2.5606    5.3302   -2.4998 C   0  0  0  0  0
    0.5967    3.7994   -2.2252 C   0  0  0  0  0
    0.4648    6.1972   -1.4622 C   0  0  0  0  0
   -0.6717    5.9468   -0.6452 O   0  0  0  0  0
    0.6946   -0.0586   -0.7656 H   0  0  0  0  0
    0.7210    0.0186    1.0115 H   0  0  0  0  0
    0.7746   -1.5373    0.1874 H   0  0  0  0  0
    2.8924   -0.5736    2.2883 H   0  0  0  0  0
    4.2416   -1.3105    1.4193 H   0  0  0  0  0
    2.6984   -2.1435    1.4934 H   0  0  0  0  0
    2.8564   -0.7258   -2.0557 H   0  0  0  0  0
    2.6171   -2.2309   -1.1554 H   0  0  0  0  0
    4.1878   -1.4583   -1.1536 H   0  0  0  0  0
    1.3054    1.9675    0.0138 H   0  0  0  0  0
    4.5660    4.6825   -0.0817 H   0  0  0  0  0
    5.6771    0.0391   -0.8901 H   0  0  0  0  0
    6.7954    2.6658    2.2513 H   0  0  0  0  0
    8.3675    2.5576    1.4447 H   0  0  0  0  0
    7.2600    1.1985    1.3858 H   0  0  0  0  0
    6.9333    2.6679   -2.0940 H   0  0  0  0  0
    7.4005    1.2202   -1.1945 H   0  0  0  0  0
    8.4565    2.6164   -1.1938 H   0  0  0  0  0
    6.6834    4.9120   -0.8056 H   0  0  0  0  0
    8.1154    4.5613    0.1570 H   0  0  0  0  0
    6.5901    4.9013    0.9707 H   0  0  0  0  0
    2.3496    5.4526    0.3143 H   0  0  0  0  0
    1.0237    4.3392    0.4928 H   0  0  0  0  0
    3.1700    6.1269   -2.0588 H   0  0  0  0  0
    2.2003    5.6869   -3.4717 H   0  0  0  0  0
    3.2135    4.4729   -2.6950 H   0  0  0  0  0
   -0.1884    3.4243   -1.5599 H   0  0  0  0  0
    1.2492    2.9577   -2.4796 H   0  0  0  0  0
    0.1171    4.1238   -3.1557 H   0  0  0  0  0
    0.1107    6.5272   -2.4457 H   0  0  0  0  0
    1.0094    7.0366   -1.0156 H   0  0  0  0  0
   -1.2850    5.3901   -1.1547 H   0  0  0  0  0
  1  2  1  0  0  0
  1 22  1  0  0  0
  1 23  1  0  0  0
  1 24  1  0  0  0
  2  5  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  3 25  1  0  0  0
  3 26  1  0  0  0
  3 27  1  0  0  0
  4 28  1  0  0  0
  4 29  1  0  0  0
  4 30  1  0  0  0
  5 10  1  0  0  0
  5  6  2  0  0  0
  6  7  1  0  0  0
  6 31  1  0  0  0
  7  8  2  0  0  0
  7 16  1  0  0  0
  8  9  1  0  0  0
  8 32  1  0  0  0
  9 10  2  0  0  0
  9 12  1  0  0  0
 10 11  1  0  0  0
 11 33  1  0  0  0
 12 15  1  0  0  0
 12 14  1  0  0  0
 12 13  1  0  0  0
 13 34  1  0  0  0
 13 35  1  0  0  0
 13 36  1  0  0  0
 14 37  1  0  0  0
 14 38  1  0  0  0
 14 39  1  0  0  0
 15 40  1  0  0  0
 15 41  1  0  0  0
 15 42  1  0  0  0
 16 17  1  0  0  0
 16 43  1  0  0  0
 16 44  1  0  0  0
 17 20  1  0  0  0
 17 19  1  0  0  0
 17 18  1  0  0  0
 18 45  1  0  0  0
 18 46  1  0  0  0
 18 47  1  0  0  0
 19 48  1  0  0  0
 19 49  1  0  0  0
 19 50  1  0  0  0
 20 21  1  0  0  0
 20 51  1  0  0  0
 20 52  1  0  0  0
 21 53  1  0  0  0
M  END

>  <Chemical Name>
CGP-7930

>  <PubChem CID>
5024764

>  <Formula>
C19H32O2

>  <Molecular Weight>
292.463000

>  <IUPAC Name>
2,6-ditert-butyl-4-(3-hydroxy-2,2-dimethylpropyl)phenol

>  <XlogP>
5.7

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
CC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)CC(C)(C)CO

>  <Isomeric SMILES>
CC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)CC(C)(C)CO

>  <InChI Std. ID>
InChI=1S/C19H32O2/c1-17(2,3)14-9-13(11-19(7,8)12-20)10-15(16(14)21)18(4,5)6/h9-10,20-21H,11-12H2,1-8H3

>  <InChI Key>
XLWJPQQFJNGUPA-UHFFFAOYSA-N

