
 CHEMBL1956420

 50 51  0  0  0  0  0  0  0  0999 V2000
    0.7842   -1.3133    1.0573 C   0  0  0  0  0
    2.2372   -1.1051    0.7489 C   0  0  0  0  0
    3.2335   -1.6672    1.5519 C   0  0  0  0  0
    4.5871   -1.4981    1.2329 C   0  0  0  0  0
    4.9795   -0.8014    0.0783 C   0  0  0  0  0
    3.9646   -0.2401   -0.7163 C   0  0  0  0  0
    2.6137   -0.3844   -0.3873 C   0  0  0  0  0
    6.4032   -0.6416   -0.3047 C   0  0  0  0  0
    6.8709    0.6718   -0.5451 C   0  0  0  0  0
    8.1700    0.9584   -0.9903 C   0  0  0  0  0
    9.0381   -0.1273   -1.1414 C   0  0  0  0  0
    8.6460   -1.4593   -0.8799 C   0  0  0  0  0
    7.3017   -1.7260   -0.4959 C   0  0  0  0  0
    6.8336   -3.1547   -0.3171 C   0  0  0  0  0
    7.2389   -3.6290    0.9608 O   0  0  0  0  0
    9.6759   -2.5739   -1.0804 C   0  0  0  0  0
    9.8608   -2.8654   -2.5726 C   0  0  0  0  0
   11.0284   -2.2798   -0.4171 C   0  0  0  0  0
    8.5757    2.4048   -1.3218 C   0  0  0  0  0
   10.0480    2.5575   -1.7677 C   0  0  0  0  0
    7.6938    2.9239   -2.4790 C   0  0  0  0  0
    8.3791    3.3093   -0.0867 C   0  0  0  0  0
    0.6365   -1.5972    2.1042 H   0  0  0  0  0
    0.3780   -2.1056    0.4202 H   0  0  0  0  0
    0.2175   -0.3924    0.8844 H   0  0  0  0  0
    2.9679   -2.2428    2.4361 H   0  0  0  0  0
    5.3401   -1.9306    1.8890 H   0  0  0  0  0
    4.2235    0.3172   -1.6155 H   0  0  0  0  0
    1.8601    0.0644   -1.0295 H   0  0  0  0  0
    6.1736    1.4954   -0.3932 H   0  0  0  0  0
   10.0528    0.0447   -1.4877 H   0  0  0  0  0
    7.2522   -3.8038   -1.0933 H   0  0  0  0  0
    5.7500   -3.2608   -0.4112 H   0  0  0  0  0
    6.9020   -4.5361    1.0392 H   0  0  0  0  0
    9.3248   -3.4934   -0.6031 H   0  0  0  0  0
   10.2591   -1.9972   -3.1096 H   0  0  0  0  0
    8.9083   -3.1364   -3.0416 H   0  0  0  0  0
   10.5562   -3.6984   -2.7218 H   0  0  0  0  0
   11.5685   -1.4649   -0.9098 H   0  0  0  0  0
   11.6725   -3.1652   -0.4614 H   0  0  0  0  0
   10.8982   -2.0128    0.6373 H   0  0  0  0  0
   10.7419    2.2223   -0.9880 H   0  0  0  0  0
   10.2882    3.6049   -1.9863 H   0  0  0  0  0
   10.2560    1.9854   -2.6796 H   0  0  0  0  0
    6.6314    2.9468   -2.2119 H   0  0  0  0  0
    7.7945    2.2881   -3.3670 H   0  0  0  0  0
    7.9758    3.9436   -2.7656 H   0  0  0  0  0
    7.3313    3.3626    0.2277 H   0  0  0  0  0
    8.7012    4.3364   -0.2950 H   0  0  0  0  0
    8.9618    2.9431    0.7667 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  8  1  0  0  0
  6  7  2  0  0  0
  6 28  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>
CHEMBL1956420

>  <PubChem CID>
57393988

>  <Formula>
C21H28O

>  <Molecular Weight>
296.454000

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

>  <XlogP>
5.8

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
1

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

>  <Isomeric SMILES>
CC1=CC=C(C=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)16-9-7-15(3)8-10-16/h7-12,14,22H,13H2,1-6H3

>  <InChI Key>
BDAIQJBPEMJZLQ-UHFFFAOYSA-N

