
 CHEMBL1956414

 51 52  0  0  0  0  0  0  0  0999 V2000
    2.3011   -0.6337    1.3840 C   0  0  0  0  0
    2.6547   -0.2482   -0.0565 C   0  0  0  0  0
    1.6776   -0.8787   -1.0468 C   0  0  0  0  0
    2.9253    1.2574   -0.1602 C   0  0  0  0  0
    1.9625    2.2847   -0.3387 C   0  0  0  0  0
    2.3868    3.6434   -0.2691 C   0  0  0  0  0
    3.7557    3.9421   -0.0896 C   0  0  0  0  0
    4.7330    2.9529    0.0537 C   0  0  0  0  0
    4.2859    1.6257    0.0182 C   0  0  0  0  0
    6.2256    3.3053    0.1934 C   0  0  0  0  0
    6.4540    4.6516    0.9193 C   0  0  0  0  0
    7.0222    2.2426    0.9862 C   0  0  0  0  0
    6.8234    3.4059   -1.2242 C   0  0  0  0  0
    1.4549    4.7868   -0.3668 C   0  0  0  0  0
    0.4764    5.0081    0.6140 C   0  0  0  0  0
   -0.4152    6.0796    0.5061 C   0  0  0  0  0
   -0.3448    6.9566   -0.5769 C   0  0  0  0  0
    0.6465    6.7714   -1.5387 C   0  0  0  0  0
    1.5350    5.6931   -1.4348 C   0  0  0  0  0
   -1.2822    7.9505   -0.5768 O   0  0  0  0  0
   -1.4255    8.6881   -1.7840 C   0  0  0  0  0
    0.5075    1.9893   -0.6276 C   0  0  0  0  0
   -0.1418    1.5004    0.5349 O   0  0  0  0  0
    3.0810   -0.3079    2.0823 H   0  0  0  0  0
    2.2035   -1.7207    1.4816 H   0  0  0  0  0
    1.3592   -0.1836    1.7107 H   0  0  0  0  0
    3.6064   -0.7519   -0.2807 H   0  0  0  0  0
    0.6335   -0.7288   -0.7580 H   0  0  0  0  0
    1.8277   -1.9649   -1.0787 H   0  0  0  0  0
    1.8314   -0.4965   -2.0613 H   0  0  0  0  0
    4.0398    4.9917   -0.0619 H   0  0  0  0  0
    5.0116    0.8232    0.1362 H   0  0  0  0  0
    6.0861    5.5050    0.3393 H   0  0  0  0  0
    7.5225    4.8343    1.0874 H   0  0  0  0  0
    5.9567    4.6651    1.8961 H   0  0  0  0  0
    7.0795    1.2859    0.4562 H   0  0  0  0  0
    6.5723    2.0613    1.9691 H   0  0  0  0  0
    8.0577    2.5646    1.1490 H   0  0  0  0  0
    6.7229    2.4595   -1.7688 H   0  0  0  0  0
    7.8895    3.6564   -1.1880 H   0  0  0  0  0
    6.3208    4.1789   -1.8174 H   0  0  0  0  0
    0.3965    4.3330    1.4653 H   0  0  0  0  0
   -1.1760    6.2233    1.2684 H   0  0  0  0  0
    0.7616    7.4467   -2.3809 H   0  0  0  0  0
    2.2973    5.5610   -2.2030 H   0  0  0  0  0
   -2.2968    9.3424   -1.6764 H   0  0  0  0  0
   -1.6122    8.0261   -2.6369 H   0  0  0  0  0
   -0.5514    9.3231   -1.9611 H   0  0  0  0  0
    0.4119    1.2752   -1.4477 H   0  0  0  0  0
   -0.0436    2.8658   -0.9786 H   0  0  0  0  0
   -1.0792    1.3974    0.3031 H   0  0  0  0  0
  1  2  1  0  0  0
  1 24  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  2 27  1  0  0  0
  3 28  1  0  0  0
  3 29  1  0  0  0
  3 30  1  0  0  0
  4  9  1  0  0  0
  4  5  2  0  0  0
  5  6  1  0  0  0
  5 22  1  0  0  0
  6  7  2  0  0  0
  6 14  1  0  0  0
  7  8  1  0  0  0
  7 31  1  0  0  0
  8  9  2  0  0  0
  8 10  1  0  0  0
  9 32  1  0  0  0
 10 13  1  0  0  0
 10 12  1  0  0  0
 10 11  1  0  0  0
 11 33  1  0  0  0
 11 34  1  0  0  0
 11 35  1  0  0  0
 12 36  1  0  0  0
 12 37  1  0  0  0
 12 38  1  0  0  0
 13 39  1  0  0  0
 13 40  1  0  0  0
 13 41  1  0  0  0
 14 15  2  0  0  0
 14 19  1  0  0  0
 15 16  1  0  0  0
 15 42  1  0  0  0
 16 17  2  0  0  0
 16 43  1  0  0  0
 17 18  1  0  0  0
 17 20  1  0  0  0
 18 19  2  0  0  0
 18 44  1  0  0  0
 19 45  1  0  0  0
 20 21  1  0  0  0
 21 46  1  0  0  0
 21 47  1  0  0  0
 21 48  1  0  0  0
 22 23  1  0  0  0
 22 49  1  0  0  0
 22 50  1  0  0  0
 23 51  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1956414

>  <PubChem CID>
57399163

>  <Formula>
C21H28O2

>  <Molecular Weight>
312.453000

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

>  <XlogP>
5.4

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
2

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

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

>  <InChI Std. ID>
InChI=1S/C21H28O2/c1-14(2)18-11-16(21(3,4)5)12-19(20(18)13-22)15-7-9-17(23-6)10-8-15/h7-12,14,22H,13H2,1-6H3

>  <InChI Key>
SGXUDRZYPONHCS-UHFFFAOYSA-N

