
 CHEMBL1956422

 50 51  0  0  0  0  0  0  0  0999 V2000
    0.9034    0.5431   -0.3177 C   0  0  0  0  0
    2.3808    0.3705   -0.1194 C   0  0  0  0  0
    3.1639    1.4129    0.3786 C   0  0  0  0  0
    4.5160    1.2069    0.6312 C   0  0  0  0  0
    5.0866   -0.0514    0.4178 C   0  0  0  0  0
    4.3337   -1.1279   -0.0895 C   0  0  0  0  0
    2.9804   -0.8738   -0.3822 C   0  0  0  0  0
    4.9659   -2.4594   -0.3170 C   0  0  0  0  0
    6.2345   -2.4889   -0.9459 C   0  0  0  0  0
    6.9565   -3.6681   -1.1919 C   0  0  0  0  0
    6.3269   -4.8711   -0.8615 C   0  0  0  0  0
    5.0525   -4.9192   -0.2574 C   0  0  0  0  0
    4.3908   -3.7024    0.0739 C   0  0  0  0  0
    3.0884   -3.7521    0.8490 C   0  0  0  0  0
    1.9971   -4.0842   -0.0038 O   0  0  0  0  0
    4.4391   -6.2973    0.0113 C   0  0  0  0  0
    4.2492   -7.0881   -1.2900 C   0  0  0  0  0
    5.2625   -7.0995    1.0229 C   0  0  0  0  0
    8.3739   -3.6078   -1.7877 C   0  0  0  0  0
    9.0420   -4.9916   -1.9622 C   0  0  0  0  0
    8.3315   -2.9415   -3.1781 C   0  0  0  0  0
    9.2887   -2.7828   -0.8540 C   0  0  0  0  0
    0.6015    1.5887   -0.1986 H   0  0  0  0  0
    0.3592   -0.0504    0.4247 H   0  0  0  0  0
    0.6089    0.2210   -1.3205 H   0  0  0  0  0
    2.7252    2.3877    0.5784 H   0  0  0  0  0
    5.1271    2.0208    1.0122 H   0  0  0  0  0
    6.1389   -0.1848    0.6610 H   0  0  0  0  0
    2.3599   -1.6621   -0.8036 H   0  0  0  0  0
    6.6790   -1.5398   -1.2478 H   0  0  0  0  0
    6.8274   -5.8131   -1.0663 H   0  0  0  0  0
    2.8620   -2.8159    1.3641 H   0  0  0  0  0
    3.1466   -4.4937    1.6532 H   0  0  0  0  0
    2.3538   -4.2030   -0.9011 H   0  0  0  0  0
    3.4382   -6.1940    0.4375 H   0  0  0  0  0
    5.2029   -7.3476   -1.7618 H   0  0  0  0  0
    3.6628   -6.5118   -2.0147 H   0  0  0  0  0
    3.7140   -8.0239   -1.0952 H   0  0  0  0  0
    6.2604   -7.3432    0.6436 H   0  0  0  0  0
    4.7614   -8.0443    1.2609 H   0  0  0  0  0
    5.3860   -6.5405    1.9568 H   0  0  0  0  0
    9.1355   -5.5180   -1.0048 H   0  0  0  0  0
   10.0533   -4.8936   -2.3748 H   0  0  0  0  0
    8.4751   -5.6300   -2.6495 H   0  0  0  0  0
    7.9767   -1.9062   -3.1314 H   0  0  0  0  0
    7.6658   -3.4878   -3.8563 H   0  0  0  0  0
    9.3280   -2.9181   -3.6351 H   0  0  0  0  0
    8.9547   -1.7440   -0.7562 H   0  0  0  0  0
   10.3177   -2.7542   -1.2320 H   0  0  0  0  0
    9.3163   -3.2157    0.1535 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  8  1  0  0  0
  7 29  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>
CHEMBL1956422

>  <PubChem CID>
57397531

>  <Formula>
C21H28O

>  <Molecular Weight>
296.454000

>  <IUPAC Name>
[4-tert-butyl-2-(3-methylphenyl)-6-propan-2-ylphenyl]methanol

>  <XlogP>
5.8

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
1

>  <Canonical SMILES>
CC1=CC=CC(=C1)C2=CC(=CC(=C2CO)C(C)C)C(C)(C)C

>  <Isomeric SMILES>
CC1=CC=CC(=C1)C2=CC(=CC(=C2CO)C(C)C)C(C)(C)C

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

>  <InChI Key>
GTUKAFVZSHMPTA-UHFFFAOYSA-N

