
 CHEMBL1956256

 50 51  0  0  0  0  0  0  0  0999 V2000
    4.6343   -1.4213   -1.9489 C   0  0  0  0  0
    4.0892   -0.5135   -0.8768 C   0  0  0  0  0
    4.6984    0.7417   -0.6977 C   0  0  0  0  0
    4.2603    1.6169    0.2946 C   0  0  0  0  0
    3.2255    1.2412    1.1415 C   0  0  0  0  0
    2.6273   -0.0106    0.9934 C   0  0  0  0  0
    3.0305   -0.9026   -0.0221 C   0  0  0  0  0
    2.3386   -2.2090   -0.1449 C   0  0  0  0  0
    3.0893   -3.3699    0.1422 C   0  0  0  0  0
    2.5572   -4.6595    0.0517 C   0  0  0  0  0
    1.1989   -4.7508   -0.2782 C   0  0  0  0  0
    0.3752   -3.6221   -0.5321 C   0  0  0  0  0
    0.9705   -2.3329   -0.5277 C   0  0  0  0  0
    0.2088   -1.0901   -0.9478 C   0  0  0  0  0
   -0.2778   -1.2080   -2.2786 O   0  0  0  0  0
   -1.0987   -3.9565   -0.7934 C   0  0  0  0  0
   -2.1423   -3.0184   -0.1847 C   0  0  0  0  0
   -1.3848   -4.2311   -2.2717 C   0  0  0  0  0
    3.4409   -5.9073    0.2281 C   0  0  0  0  0
    2.6518   -7.1460    0.7109 C   0  0  0  0  0
    4.0668   -6.2342   -1.1436 C   0  0  0  0  0
    4.5823   -5.6894    1.2483 C   0  0  0  0  0
    5.1823   -0.8524   -2.7074 H   0  0  0  0  0
    3.8307   -1.9494   -2.4718 H   0  0  0  0  0
    5.3245   -2.1485   -1.5086 H   0  0  0  0  0
    5.5222    1.0469   -1.3401 H   0  0  0  0  0
    4.7326    2.5889    0.4088 H   0  0  0  0  0
    2.8830    1.9185    1.9193 H   0  0  0  0  0
    1.8250   -0.2917    1.6740 H   0  0  0  0  0
    4.1333   -3.2339    0.4169 H   0  0  0  0  0
    0.7393   -5.7344   -0.3565 H   0  0  0  0  0
    0.8255   -0.1906   -0.9549 H   0  0  0  0  0
   -0.6124   -0.8785   -0.2594 H   0  0  0  0  0
    0.4009   -1.6976   -2.7748 H   0  0  0  0  0
   -1.2855   -4.9087   -0.2732 H   0  0  0  0  0
   -2.3017   -2.1211   -0.7878 H   0  0  0  0  0
   -1.8685   -2.7213    0.8333 H   0  0  0  0  0
   -3.1134   -3.5248   -0.1295 H   0  0  0  0  0
   -1.2797   -3.3380   -2.8908 H   0  0  0  0  0
   -2.4085   -4.5994   -2.4014 H   0  0  0  0  0
   -0.7056   -4.9918   -2.6716 H   0  0  0  0  0
    2.1102   -6.9340    1.6397 H   0  0  0  0  0
    3.3229   -7.9918    0.9029 H   0  0  0  0  0
    1.9279   -7.4933   -0.0342 H   0  0  0  0  0
    4.6765   -5.4020   -1.5158 H   0  0  0  0  0
    3.2959   -6.4356   -1.8974 H   0  0  0  0  0
    4.7127   -7.1178   -1.0853 H   0  0  0  0  0
    5.3162   -4.9542    0.9013 H   0  0  0  0  0
    5.1394   -6.6178    1.4225 H   0  0  0  0  0
    4.1912   -5.3496    2.2140 H   0  0  0  0  0
  1  2  1  0  0  0
  1 23  1  0  0  0
  1 24  1  0  0  0
  1 25  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 26  1  0  0  0
  4  5  2  0  0  0
  4 27  1  0  0  0
  5  6  1  0  0  0
  5 28  1  0  0  0
  6  7  2  0  0  0
  6 29  1  0  0  0
  7  8  1  0  0  0
  8 13  1  0  0  0
  8  9  2  0  0  0
  9 10  1  0  0  0
  9 30  1  0  0  0
 10 11  2  0  0  0
 10 19  1  0  0  0
 11 12  1  0  0  0
 11 31  1  0  0  0
 12 13  2  0  0  0
 12 16  1  0  0  0
 13 14  1  0  0  0
 14 15  1  0  0  0
 14 32  1  0  0  0
 14 33  1  0  0  0
 15 34  1  0  0  0
 16 18  1  0  0  0
 16 17  1  0  0  0
 16 35  1  0  0  0
 17 36  1  0  0  0
 17 37  1  0  0  0
 17 38  1  0  0  0
 18 39  1  0  0  0
 18 40  1  0  0  0
 18 41  1  0  0  0
 19 22  1  0  0  0
 19 21  1  0  0  0
 19 20  1  0  0  0
 20 42  1  0  0  0
 20 43  1  0  0  0
 20 44  1  0  0  0
 21 45  1  0  0  0
 21 46  1  0  0  0
 21 47  1  0  0  0
 22 48  1  0  0  0
 22 49  1  0  0  0
 22 50  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1956256

>  <PubChem CID>
57392174

>  <Formula>
C21H28O

>  <Molecular Weight>
296.454000

>  <IUPAC Name>
[4-tert-butyl-2-(2-methylphenyl)-6-propan-2-ylphenyl]methanol

>  <XlogP>
5.8

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
1

>  <Canonical SMILES>
CC1=CC=CC=C1C2=CC(=CC(=C2CO)C(C)C)C(C)(C)C

>  <Isomeric SMILES>
CC1=CC=CC=C1C2=CC(=CC(=C2CO)C(C)C)C(C)(C)C

>  <InChI Std. ID>
InChI=1S/C21H28O/c1-14(2)18-11-16(21(4,5)6)12-19(20(18)13-22)17-10-8-7-9-15(17)3/h7-12,14,22H,13H2,1-6H3

>  <InChI Key>
RMUUYEKBFCANOW-UHFFFAOYSA-N

