
 CHEMBL1956421

 47 48  0  0  0  0  0  0  0  0999 V2000
    3.2105   -0.8887   -1.3315 C   0  0  0  0  0
    2.5461   -0.1310   -0.1787 C   0  0  0  0  0
    2.8706   -0.7920    1.1677 C   0  0  0  0  0
    2.9266    1.3502   -0.1808 C   0  0  0  0  0
    1.9769    2.3862   -0.3912 C   0  0  0  0  0
    2.3782    3.7409   -0.2328 C   0  0  0  0  0
    3.7431    4.0175    0.0225 C   0  0  0  0  0
    4.7211    3.0208    0.1199 C   0  0  0  0  0
    4.2765    1.6937    0.0447 C   0  0  0  0  0
    6.2178    3.3314    0.2907 C   0  0  0  0  0
    6.9961    2.7505   -0.9115 C   0  0  0  0  0
    6.5421    4.8415    0.3505 C   0  0  0  0  0
    6.7468    2.6966    1.5934 C   0  0  0  0  0
    1.4484    4.8956   -0.3173 C   0  0  0  0  0
    1.7405    5.9981   -1.1447 C   0  0  0  0  0
    0.8949    7.1105   -1.2011 C   0  0  0  0  0
   -0.2698    7.1300   -0.4419 C   0  0  0  0  0
   -0.5863    6.0558    0.3844 C   0  0  0  0  0
    0.2763    4.9570    0.4568 C   0  0  0  0  0
   -1.3189    8.4910   -0.5195 Cl  0  0  0  0  0
    0.5654    2.0455   -0.8185 C   0  0  0  0  0
   -0.1984    1.6345    0.3066 O   0  0  0  0  0
    2.9656   -0.4275   -2.2946 H   0  0  0  0  0
    2.8628   -1.9274   -1.3585 H   0  0  0  0  0
    4.3017   -0.9093   -1.2376 H   0  0  0  0  0
    1.4670   -0.2469   -0.3085 H   0  0  0  0  0
    3.9474   -0.8268    1.3651 H   0  0  0  0  0
    2.4997   -1.8228    1.1883 H   0  0  0  0  0
    2.3962   -0.2493    1.9932 H   0  0  0  0  0
    4.0284    5.0606    0.1425 H   0  0  0  0  0
    5.0031    0.8912    0.1596 H   0  0  0  0  0
    6.9141    1.6594   -0.9709 H   0  0  0  0  0
    8.0642    2.9885   -0.8448 H   0  0  0  0  0
    6.6223    3.1594   -1.8582 H   0  0  0  0  0
    6.0566    5.3247    1.2064 H   0  0  0  0  0
    6.2231    5.3599   -0.5616 H   0  0  0  0  0
    7.6208    5.0103    0.4545 H   0  0  0  0  0
    6.1910    3.0629    2.4644 H   0  0  0  0  0
    7.8052    2.9368    1.7472 H   0  0  0  0  0
    6.6654    1.6044    1.5861 H   0  0  0  0  0
    2.6452    6.0000   -1.7518 H   0  0  0  0  0
    1.1552    7.9530   -1.8358 H   0  0  0  0  0
   -1.4935    6.0679    0.9825 H   0  0  0  0  0
    0.0279    4.1403    1.1330 H   0  0  0  0  0
    0.5746    1.2435   -1.5654 H   0  0  0  0  0
    0.0609    2.8845   -1.3065 H   0  0  0  0  0
   -1.0802    1.4034   -0.0289 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  4  1  0  0  0
  2  3  1  0  0  0
  2 26  1  0  0  0
  3 27  1  0  0  0
  3 28  1  0  0  0
  3 29  1  0  0  0
  4  9  1  0  0  0
  4  5  2  0  0  0
  5  6  1  0  0  0
  5 21  1  0  0  0
  6  7  2  0  0  0
  6 14  1  0  0  0
  7  8  1  0  0  0
  7 30  1  0  0  0
  8  9  2  0  0  0
  8 10  1  0  0  0
  9 31  1  0  0  0
 10 13  1  0  0  0
 10 12  1  0  0  0
 10 11  1  0  0  0
 11 32  1  0  0  0
 11 33  1  0  0  0
 11 34  1  0  0  0
 12 35  1  0  0  0
 12 36  1  0  0  0
 12 37  1  0  0  0
 13 38  1  0  0  0
 13 39  1  0  0  0
 13 40  1  0  0  0
 14 15  2  0  0  0
 14 19  1  0  0  0
 15 16  1  0  0  0
 15 41  1  0  0  0
 16 17  2  0  0  0
 16 42  1  0  0  0
 17 18  1  0  0  0
 17 20  1  0  0  0
 18 19  2  0  0  0
 18 43  1  0  0  0
 19 44  1  0  0  0
 21 22  1  0  0  0
 21 45  1  0  0  0
 21 46  1  0  0  0
 22 47  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1956421

>  <PubChem CID>
57399210

>  <Formula>
C20H25ClO

>  <Molecular Weight>
316.869000

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

>  <XlogP>
6.1

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
1

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

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

>  <InChI Std. ID>
InChI=1S/C20H25ClO/c1-13(2)17-10-15(20(3,4)5)11-18(19(17)12-22)14-6-8-16(21)9-7-14/h6-11,13,22H,12H2,1-5H3

>  <InChI Key>
PPFRYTLOYPZADB-UHFFFAOYSA-N

