
 CHEMBL1956258

 48 49  0  0  0  0  0  0  0  0999 V2000
    2.2201   -0.5651    1.4308 C   0  0  0  0  0
    2.5455   -0.1615   -0.0124 C   0  0  0  0  0
    1.5273   -0.7502   -0.9866 C   0  0  0  0  0
    2.8524    1.3395   -0.0953 C   0  0  0  0  0
    1.9128    2.3976   -0.2164 C   0  0  0  0  0
    2.3727    3.7425   -0.1069 C   0  0  0  0  0
    3.7561    3.9949    0.0375 C   0  0  0  0  0
    4.7117    2.9777    0.1148 C   0  0  0  0  0
    4.2272    1.6651    0.0549 C   0  0  0  0  0
    6.2163    3.2880    0.2139 C   0  0  0  0  0
    6.5037    4.6025    0.9766 C   0  0  0  0  0
    7.0119    2.1794    0.9411 C   0  0  0  0  0
    6.7663    3.4239   -1.2198 C   0  0  0  0  0
    1.4728    4.9193   -0.1158 C   0  0  0  0  0
    0.4741    5.0747    0.8595 C   0  0  0  0  0
   -0.3545    6.1983    0.8753 C   0  0  0  0  0
   -0.1800    7.2076   -0.0702 C   0  0  0  0  0
    0.8282    7.0913   -1.0354 C   0  0  0  0  0
    1.6345    5.9465   -1.0631 C   0  0  0  0  0
    1.0350    8.1402   -1.9885 C   0  0  0  0  0
    1.2161    8.9967   -2.7488 N   0  0  0  0  0
    0.4467    2.1424   -0.4878 C   0  0  0  0  0
   -0.1982    1.6587    0.6792 O   0  0  0  0  0
    3.0238   -0.2680    2.1146 H   0  0  0  0  0
    2.1024   -1.6513    1.5119 H   0  0  0  0  0
    1.2964   -0.1012    1.7878 H   0  0  0  0  0
    3.4786   -0.6846   -0.2700 H   0  0  0  0  0
    0.4962   -0.5800   -0.6668 H   0  0  0  0  0
    1.6503   -1.8387   -1.0402 H   0  0  0  0  0
    1.6648   -0.3543   -1.9975 H   0  0  0  0  0
    4.0729    5.0325    0.1013 H   0  0  0  0  0
    4.9347    0.8411    0.1256 H   0  0  0  0  0
    6.1413    5.4848    0.4377 H   0  0  0  0  0
    7.5811    4.7518    1.1158 H   0  0  0  0  0
    6.0386    4.5958    1.9692 H   0  0  0  0  0
    7.0273    1.2414    0.3762 H   0  0  0  0  0
    6.5914    1.9741    1.9323 H   0  0  0  0  0
    8.0600    2.4707    1.0789 H   0  0  0  0  0
    6.6226    2.5001   -1.7927 H   0  0  0  0  0
    7.8391    3.6470   -1.2131 H   0  0  0  0  0
    6.2634    4.2298   -1.7680 H   0  0  0  0  0
    0.3353    4.3081    1.6188 H   0  0  0  0  0
   -1.1292    6.2919    1.6319 H   0  0  0  0  0
   -0.8176    8.0886   -0.0432 H   0  0  0  0  0
    2.4159    5.8589   -1.8213 H   0  0  0  0  0
    0.3218    1.4395   -1.3142 H   0  0  0  0  0
   -0.0841    3.0373   -0.8241 H   0  0  0  0  0
   -1.1158    1.4658    0.4272 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 44  1  0  0  0
 18 19  2  0  0  0
 18 20  1  0  0  0
 19 45  1  0  0  0
 20 21  3  0  0  0
 22 23  1  0  0  0
 22 46  1  0  0  0
 22 47  1  0  0  0
 23 48  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1956258

>  <PubChem CID>
57395667

>  <Formula>
C21H25NO

>  <Molecular Weight>
307.437000

>  <IUPAC Name>
3-[5-tert-butyl-2-(hydroxymethyl)-3-propan-2-ylphenyl]benzonitrile

>  <XlogP>
5.2

>  <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)C#N)CO

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

>  <InChI Std. ID>
InChI=1S/C21H25NO/c1-14(2)18-10-17(21(3,4)5)11-19(20(18)13-23)16-8-6-7-15(9-16)12-22/h6-11,14,23H,13H2,1-5H3

>  <InChI Key>
XDIJLMUJOCIRMD-UHFFFAOYSA-N

