
 CHEMBL1956418

 47 48  0  0  0  0  0  0  0  0999 V2000
    2.7079   -0.7610   -1.5020 C   0  0  0  0  0
    2.5101   -0.1420   -0.1164 C   0  0  0  0  0
    3.2387   -0.9761    0.9479 C   0  0  0  0  0
    2.9126    1.3335   -0.1235 C   0  0  0  0  0
    1.9579    2.3719   -0.2913 C   0  0  0  0  0
    2.3817    3.7240   -0.2063 C   0  0  0  0  0
    3.7549    4.0061   -0.0336 C   0  0  0  0  0
    4.7280    3.0048    0.0552 C   0  0  0  0  0
    4.2753    1.6760    0.0130 C   0  0  0  0  0
    6.2289    3.3135    0.1917 C   0  0  0  0  0
    6.5551    4.8235    0.2545 C   0  0  0  0  0
    6.7840    2.6750    1.4830 C   0  0  0  0  0
    6.9821    2.7361   -1.0266 C   0  0  0  0  0
    1.4538    4.8714   -0.2850 C   0  0  0  0  0
    0.4591    5.0675    0.6867 C   0  0  0  0  0
   -0.4026    6.1654    0.6227 C   0  0  0  0  0
   -0.2733    7.0938   -0.4077 C   0  0  0  0  0
    0.7138    6.9236   -1.3754 C   0  0  0  0  0
    1.5679    5.8195   -1.3160 C   0  0  0  0  0
    0.5055    2.0515   -0.5733 C   0  0  0  0  0
   -0.1770    1.7846    0.6436 O   0  0  0  0  0
    2.1355   -0.2207   -2.2634 H   0  0  0  0  0
    2.3727   -1.8037   -1.5106 H   0  0  0  0  0
    3.7606   -0.7433   -1.8048 H   0  0  0  0  0
    1.4494   -0.2228    0.1439 H   0  0  0  0  0
    4.2974   -1.1222    0.7098 H   0  0  0  0  0
    2.7872   -1.9717    1.0238 H   0  0  0  0  0
    3.1727   -0.5030    1.9336 H   0  0  0  0  0
    4.0424    5.0533    0.0310 H   0  0  0  0  0
    5.0092    0.8764    0.0845 H   0  0  0  0  0
    6.2279    5.3457   -0.6522 H   0  0  0  0  0
    7.6346    4.9913    0.3492 H   0  0  0  0  0
    6.0777    5.3035    1.1168 H   0  0  0  0  0
    6.7066    1.5825    1.4732 H   0  0  0  0  0
    6.2428    3.0360    2.3655 H   0  0  0  0  0
    7.8443    2.9185    1.6193 H   0  0  0  0  0
    6.8949    1.6459   -1.0889 H   0  0  0  0  0
    8.0517    2.9707   -0.9780 H   0  0  0  0  0
    6.5920    3.1509   -1.9637 H   0  0  0  0  0
    0.3557    4.3580    1.5066 H   0  0  0  0  0
   -1.1684    6.2966    1.3826 H   0  0  0  0  0
   -0.9375    7.9527   -0.4527 H   0  0  0  0  0
    0.8235    7.6509   -2.1753 H   0  0  0  0  0
    2.3338    5.7021   -2.0801 H   0  0  0  0  0
    0.4138    1.1829   -1.2331 H   0  0  0  0  0
   -0.0007    2.8675   -1.0985 H   0  0  0  0  0
   -1.1206    1.7314    0.4205 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  4  1  0  0  0
  2  3  1  0  0  0
  2 25  1  0  0  0
  3 26  1  0  0  0
  3 27  1  0  0  0
  3 28  1  0  0  0
  4  9  1  0  0  0
  4  5  2  0  0  0
  5  6  1  0  0  0
  5 20  1  0  0  0
  6  7  2  0  0  0
  6 14  1  0  0  0
  7  8  1  0  0  0
  7 29  1  0  0  0
  8  9  2  0  0  0
  8 10  1  0  0  0
  9 30  1  0  0  0
 10 13  1  0  0  0
 10 12  1  0  0  0
 10 11  1  0  0  0
 11 31  1  0  0  0
 11 32  1  0  0  0
 11 33  1  0  0  0
 12 34  1  0  0  0
 12 35  1  0  0  0
 12 36  1  0  0  0
 13 37  1  0  0  0
 13 38  1  0  0  0
 13 39  1  0  0  0
 14 15  2  0  0  0
 14 19  1  0  0  0
 15 16  1  0  0  0
 15 40  1  0  0  0
 16 17  2  0  0  0
 16 41  1  0  0  0
 17 18  1  0  0  0
 17 42  1  0  0  0
 18 19  2  0  0  0
 18 43  1  0  0  0
 19 44  1  0  0  0
 20 21  1  0  0  0
 20 45  1  0  0  0
 20 46  1  0  0  0
 21 47  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1956418

>  <PubChem CID>
57397476

>  <Formula>
C20H26O

>  <Molecular Weight>
282.427000

>  <IUPAC Name>
(4-tert-butyl-2-phenyl-6-propan-2-ylphenyl)methanol

>  <XlogP>
5.5

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
1

>  <Canonical SMILES>
CC(C)C1=C(C(=CC(=C1)C(C)(C)C)C2=CC=CC=C2)CO

>  <Isomeric SMILES>
CC(C)C1=C(C(=CC(=C1)C(C)(C)C)C2=CC=CC=C2)CO

>  <InChI Std. ID>
InChI=1S/C20H26O/c1-14(2)17-11-16(20(3,4)5)12-18(19(17)13-21)15-9-7-6-8-10-15/h6-12,14,21H,13H2,1-5H3

>  <InChI Key>
ZMXWCYHNACLITP-UHFFFAOYSA-N

