
 CHEMBL1956412

 51 52  0  0  0  0  0  0  0  0999 V2000
    2.7193   -0.7888   -1.4744 C   0  0  0  0  0
    2.5748   -0.1961   -0.0717 C   0  0  0  0  0
    3.3587   -1.0421    0.9445 C   0  0  0  0  0
    2.9456    1.2886   -0.0783 C   0  0  0  0  0
    1.9851    2.3172   -0.2910 C   0  0  0  0  0
    2.3948    3.6758   -0.1826 C   0  0  0  0  0
    3.7617    3.9655    0.0325 C   0  0  0  0  0
    4.7477    2.9749    0.1164 C   0  0  0  0  0
    4.3030    1.6467    0.0924 C   0  0  0  0  0
    6.2380    3.3273    0.2695 C   0  0  0  0  0
    6.5699    3.4043    1.7709 C   0  0  0  0  0
    7.1622    2.2755   -0.3897 C   0  0  0  0  0
    6.5961    4.6835   -0.3851 C   0  0  0  0  0
    1.4717    4.8274   -0.3094 C   0  0  0  0  0
    0.3997    5.0204    0.5789 C   0  0  0  0  0
   -0.4691    6.1133    0.4525 C   0  0  0  0  0
   -0.2367    7.0620   -0.5406 C   0  0  0  0  0
    0.8369    6.9045   -1.4182 C   0  0  0  0  0
    1.6733    5.7926   -1.3090 C   0  0  0  0  0
   -1.4971    6.1360    1.3569 O   0  0  0  0  0
   -2.4783    7.1498    1.1823 C   0  0  0  0  0
    0.5514    1.9980   -0.6687 C   0  0  0  0  0
    0.2634    2.5181   -1.9629 O   0  0  0  0  0
    2.1005   -0.2501   -2.2005 H   0  0  0  0  0
    2.4086   -1.8395   -1.4856 H   0  0  0  0  0
    3.7568   -0.7416   -1.8241 H   0  0  0  0  0
    1.5341   -0.2991    0.2515 H   0  0  0  0  0
    4.4055   -1.1803    0.6558 H   0  0  0  0  0
    2.9156   -2.0416    1.0260 H   0  0  0  0  0
    3.3340   -0.5851    1.9402 H   0  0  0  0  0
    4.0428    5.0132    0.1220 H   0  0  0  0  0
    5.0346    0.8521    0.2000 H   0  0  0  0  0
    5.9676    4.1690    2.2749 H   0  0  0  0  0
    7.6248    3.6536    1.9304 H   0  0  0  0  0
    6.3747    2.4495    2.2736 H   0  0  0  0  0
    6.8917    2.1124   -1.4398 H   0  0  0  0  0
    7.1253    1.3084    0.1236 H   0  0  0  0  0
    8.2102    2.5963   -0.3631 H   0  0  0  0  0
    6.2851    4.7113   -1.4363 H   0  0  0  0  0
    7.6778    4.8650   -0.3551 H   0  0  0  0  0
    6.1293    5.5298    0.1294 H   0  0  0  0  0
    0.2314    4.3116    1.3862 H   0  0  0  0  0
   -0.8672    7.9370   -0.6585 H   0  0  0  0  0
    1.0203    7.6447   -2.1926 H   0  0  0  0  0
    2.4939    5.6785   -2.0144 H   0  0  0  0  0
   -3.2809    6.9677    1.9054 H   0  0  0  0  0
   -2.9222    7.1128    0.1822 H   0  0  0  0  0
   -2.0574    8.1391    1.3920 H   0  0  0  0  0
   -0.1438    2.4121    0.0666 H   0  0  0  0  0
    0.3372    0.9315   -0.7235 H   0  0  0  0  0
   -0.6987    2.6381   -2.0046 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 20  1  0  0  0
 17 18  1  0  0  0
 17 43  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>
CHEMBL1956412

>  <PubChem CID>
57395679

>  <Formula>
C21H28O2

>  <Molecular Weight>
312.453000

>  <IUPAC Name>
[4-tert-butyl-2-(3-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(=CC=C2)OC)CO

>  <Isomeric SMILES>
CC(C)C1=C(C(=CC(=C1)C(C)(C)C)C2=CC(=CC=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)15-8-7-9-17(10-15)23-6/h7-12,14,22H,13H2,1-6H3

>  <InChI Key>
HGYMFQIRBBERRX-UHFFFAOYSA-N

