
 CHEMBL596154

 40 40  0  0  0  0  0  0  0  0999 V2000
    0.6347   -0.5743    0.8463 C   0  0  0  0  0
    2.1466   -0.5642    0.5780 C   0  0  0  0  0
    2.4146   -1.3900   -0.6898 C   0  0  0  0  0
    2.7025    0.8841    0.4373 C   0  0  0  0  0
    2.3953    1.7548    1.6541 C   0  0  0  0  0
    1.6027    2.9054    1.5186 C   0  0  0  0  0
    1.3104    3.6992    2.6308 C   0  0  0  0  0
    1.8067    3.3487    3.8846 C   0  0  0  0  0
    2.5980    2.2137    4.0364 C   0  0  0  0  0
    2.8940    1.4216    2.9252 C   0  0  0  0  0
    1.4379    4.3240    5.2532 Cl  0  0  0  0  0
    4.2232    0.8905    0.1833 C   0  0  0  0  0
    4.9674    0.0057    0.5915 O   0  0  0  0  0
    4.6620    2.0026   -0.5141 N   0  0  0  0  0
    6.0707    2.2872   -0.8295 C   0  0  0  0  0
    6.8923    2.4746    0.4551 C   0  0  0  0  0
    6.6822    1.1709   -1.6928 C   0  0  0  0  0
    6.1217    3.5976   -1.6372 C   0  0  0  0  0
    0.3879   -0.0889    1.7953 H   0  0  0  0  0
    0.2594   -1.6019    0.9059 H   0  0  0  0  0
    0.0880   -0.0620    0.0472 H   0  0  0  0  0
    2.6399   -1.0740    1.4157 H   0  0  0  0  0
    1.9836   -0.9089   -1.5741 H   0  0  0  0  0
    1.9752   -2.3897   -0.6014 H   0  0  0  0  0
    3.4854   -1.5261   -0.8668 H   0  0  0  0  0
    2.2274    1.3322   -0.4473 H   0  0  0  0  0
    1.1965    3.1890    0.5501 H   0  0  0  0  0
    0.6919    4.5852    2.5145 H   0  0  0  0  0
    2.9870    1.9376    5.0129 H   0  0  0  0  0
    3.5186    0.5388    3.0589 H   0  0  0  0  0
    4.0055    2.7669   -0.6095 H   0  0  0  0  0
    6.4545    3.2526    1.0910 H   0  0  0  0  0
    7.9233    2.7668    0.2260 H   0  0  0  0  0
    6.9384    1.5564    1.0494 H   0  0  0  0  0
    6.0890    1.0066   -2.5999 H   0  0  0  0  0
    6.7328    0.2167   -1.1594 H   0  0  0  0  0
    7.7034    1.4238   -2.0002 H   0  0  0  0  0
    5.5346    3.5159   -2.5594 H   0  0  0  0  0
    7.1495    3.8581   -1.9139 H   0  0  0  0  0
    5.7073    4.4331   -1.0610 H   0  0  0  0  0
  1  2  1  0  0  0
  1 19  1  0  0  0
  1 20  1  0  0  0
  1 21  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  2 22  1  0  0  0
  3 23  1  0  0  0
  3 24  1  0  0  0
  3 25  1  0  0  0
  4 12  1  0  0  0
  4  5  1  0  0  0
  4 26  1  0  0  0
  5  6  2  0  0  0
  5 10  1  0  0  0
  6  7  1  0  0  0
  6 27  1  0  0  0
  7  8  2  0  0  0
  7 28  1  0  0  0
  8  9  1  0  0  0
  8 11  1  0  0  0
  9 10  2  0  0  0
  9 29  1  0  0  0
 10 30  1  0  0  0
 12 14  1  0  0  0
 12 13  2  0  0  0
 14 15  1  0  0  0
 14 31  1  0  0  0
 15 18  1  0  0  0
 15 17  1  0  0  0
 15 16  1  0  0  0
 16 32  1  0  0  0
 16 33  1  0  0  0
 16 34  1  0  0  0
 17 35  1  0  0  0
 17 36  1  0  0  0
 17 37  1  0  0  0
 18 38  1  0  0  0
 18 39  1  0  0  0
 18 40  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL596154

>  <PubChem CID>
46226107

>  <Formula>
C15H22ClNO

>  <Molecular Weight>
267.797000

>  <IUPAC Name>
(2S)-N-tert-butyl-2-(4-chlorophenyl)-3-methylbutanamide

>  <XlogP>
4.1

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
1

>  <Canonical SMILES>
CC(C)C(C1=CC=C(C=C1)Cl)C(=O)NC(C)(C)C

>  <Isomeric SMILES>
CC(C)[C@@H](C1=CC=C(C=C1)Cl)C(=O)NC(C)(C)C

>  <InChI Std. ID>
InChI=1S/C15H22ClNO/c1-10(2)13(14(18)17-15(3,4)5)11-6-8-12(16)9-7-11/h6-10,13H,1-5H3,(H,17,18)/t13-/m0/s1

>  <InChI Key>
HXRDPRMNITUMNC-ZDUSSCGKSA-N

