
 CHEMBL593344

 37 38  0  0  0  0  0  0  0  0999 V2000
    1.9576   -1.6835    1.9745 C   0  0  0  0  0
    1.6534   -0.6504    0.8717 C   0  0  0  0  0
    1.9704   -1.2801   -0.5055 C   0  0  0  0  0
    0.1259   -0.3962    0.8913 C   0  0  0  0  0
    2.4476    0.7051    1.0315 C   0  0  0  0  0
    2.0237    1.5383    2.2469 C   0  0  0  0  0
    2.5873    1.3281    3.5157 C   0  0  0  0  0
    2.1797    2.0956    4.6102 C   0  0  0  0  0
    1.2003    3.0721    4.4487 C   0  0  0  0  0
    0.6294    3.2949    3.1990 C   0  0  0  0  0
    1.0436    2.5363    2.1019 C   0  0  0  0  0
    0.6903    4.0064    5.7998 Cl  0  0  0  0  0
    3.9943    0.5782    0.9575 C   0  0  0  0  0
    4.5671   -0.5057    0.9716 O   0  0  0  0  0
    4.6211    1.8071    0.8641 N   0  0  0  0  0
    5.9823    1.9277    0.7910 C   0  0  0  0  0
    6.9011    0.9962    0.7882 N   0  0  0  0  0
    8.1481    1.5835    0.6803 C   0  0  0  0  0
    8.1283    2.9538    0.6006 C   0  0  0  0  0
    6.5361    3.5428    0.6790 S   0  0  0  0  0
    9.6439    4.0285    0.4263 Br  0  0  0  0  0
    1.6869   -1.3099    2.9665 H   0  0  0  0  0
    3.0100   -1.9757    2.0006 H   0  0  0  0  0
    1.3820   -2.6030    1.8127 H   0  0  0  0  0
    3.0148   -1.5917   -0.5922 H   0  0  0  0  0
    1.7628   -0.5735   -1.3174 H   0  0  0  0  0
    1.3576   -2.1718   -0.6828 H   0  0  0  0  0
   -0.2191   -0.0593    1.8746 H   0  0  0  0  0
   -0.4299   -1.3133    0.6616 H   0  0  0  0  0
   -0.1617    0.3558    0.1484 H   0  0  0  0  0
    2.1973    1.3068    0.1422 H   0  0  0  0  0
    3.3463    0.5615    3.6687 H   0  0  0  0  0
    2.6258    1.9200    5.5860 H   0  0  0  0  0
   -0.1426    4.0499    3.0737 H   0  0  0  0  0
    0.5753    2.7169    1.1357 H   0  0  0  0  0
    4.0875    2.6624    0.8910 H   0  0  0  0  0
    9.0280    0.9521    0.6610 H   0  0  0  0  0
  1  2  1  0  0  0
  1 22  1  0  0  0
  1 23  1  0  0  0
  1 24  1  0  0  0
  2  5  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  3 25  1  0  0  0
  3 26  1  0  0  0
  3 27  1  0  0  0
  4 28  1  0  0  0
  4 29  1  0  0  0
  4 30  1  0  0  0
  5 13  1  0  0  0
  5  6  1  0  0  0
  5 31  1  0  0  0
  6  7  2  0  0  0
  6 11  1  0  0  0
  7  8  1  0  0  0
  7 32  1  0  0  0
  8  9  2  0  0  0
  8 33  1  0  0  0
  9 10  1  0  0  0
  9 12  1  0  0  0
 10 11  2  0  0  0
 10 34  1  0  0  0
 11 35  1  0  0  0
 13 15  1  0  0  0
 13 14  2  0  0  0
 15 16  1  0  0  0
 15 36  1  0  0  0
 16 17  2  0  0  0
 16 20  1  0  0  0
 17 18  1  0  0  0
 18 19  2  0  0  0
 18 37  1  0  0  0
 19 20  1  0  0  0
 19 21  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL593344

>  <PubChem CID>
46226275

>  <Formula>
C15H16BrClN2OS

>  <Molecular Weight>
387.720000

>  <IUPAC Name>
(2S)-N-(5-bromo-1,3-thiazol-2-yl)-2-(4-chlorophenyl)-3,3-dimethylbutanamide

>  <XlogP>
5.5

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CC(C)(C)C(C1=CC=C(C=C1)Cl)C(=O)NC2=NC=C(S2)Br

>  <Isomeric SMILES>
CC(C)(C)[C@@H](C1=CC=C(C=C1)Cl)C(=O)NC2=NC=C(S2)Br

>  <InChI Std. ID>
InChI=1S/C15H16BrClN2OS/c1-15(2,3)12(9-4-6-10(17)7-5-9)13(20)19-14-18-8-11(16)21-14/h4-8,12H,1-3H3,(H,18,19,20)/t12-/m0/s1

>  <InChI Key>
HHAMRMFFHYQDHM-LBPRGKRZSA-N

