
 CHEMBL593733

 37 38  0  0  0  0  0  0  0  0999 V2000
    2.2575   -2.0331    1.0783 C   0  0  0  0  0
    1.7996   -0.6341    0.6436 C   0  0  0  0  0
    0.2718   -0.5545    0.8001 C   0  0  0  0  0
    2.5105    0.5836    1.3363 C   0  0  0  0  0
    2.4072    0.5393    2.8606 C   0  0  0  0  0
    3.3247   -0.1696    3.6509 C   0  0  0  0  0
    3.1787   -0.2213    5.0410 C   0  0  0  0  0
    2.1121    0.4348    5.6529 C   0  0  0  0  0
    1.1950    1.1445    4.8868 C   0  0  0  0  0
    1.3411    1.1964    3.5010 C   0  0  0  0  0
    1.9297    0.3628    7.3612 Cl  0  0  0  0  0
    3.9681    0.7590    0.8335 C   0  0  0  0  0
    4.5840   -0.2548    0.4644 O   0  0  0  0  0
    4.6254    1.9973    0.8119 N   0  0  0  0  0
    6.0132    1.9721    0.3371 C   0  0  0  0  0
    4.0190    3.1807    1.2477 C   0  0  0  0  0
    2.7771    3.3624    1.6308 N   0  0  0  0  0
    2.5497    4.6782    1.9786 C   0  0  0  0  0
    3.6287    5.5178    1.8433 C   0  0  0  0  0
    4.9735    4.6244    1.2889 S   0  0  0  0  0
    3.3259   -2.1908    0.9253 H   0  0  0  0  0
    1.7400   -2.7960    0.4853 H   0  0  0  0  0
    2.0277   -2.2312    2.1288 H   0  0  0  0  0
    2.0075   -0.5512   -0.4324 H   0  0  0  0  0
   -0.0393   -0.7646    1.8282 H   0  0  0  0  0
   -0.2177   -1.2903    0.1530 H   0  0  0  0  0
   -0.1054    0.4336    0.5204 H   0  0  0  0  0
    1.9512    1.4428    0.9576 H   0  0  0  0  0
    4.1559   -0.7061    3.1912 H   0  0  0  0  0
    3.8944   -0.7803    5.6371 H   0  0  0  0  0
    0.3586    1.6556    5.3607 H   0  0  0  0  0
    0.6161    1.7575    2.9141 H   0  0  0  0  0
    6.2687    1.0439   -0.1811 H   0  0  0  0  0
    6.6819    2.0753    1.1971 H   0  0  0  0  0
    6.1844    2.7797   -0.3819 H   0  0  0  0  0
    1.5663    4.9735    2.3236 H   0  0  0  0  0
    3.6886    6.5784    2.0425 H   0  0  0  0  0
  1  2  1  0  0  0
  1 21  1  0  0  0
  1 22  1  0  0  0
  1 23  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  2 24  1  0  0  0
  3 25  1  0  0  0
  3 26  1  0  0  0
  3 27  1  0  0  0
  4 12  1  0  0  0
  4  5  1  0  0  0
  4 28  1  0  0  0
  5  6  2  0  0  0
  5 10  1  0  0  0
  6  7  1  0  0  0
  6 29  1  0  0  0
  7  8  2  0  0  0
  7 30  1  0  0  0
  8  9  1  0  0  0
  8 11  1  0  0  0
  9 10  2  0  0  0
  9 31  1  0  0  0
 10 32  1  0  0  0
 12 14  1  0  0  0
 12 13  2  0  0  0
 14 16  1  0  0  0
 14 15  1  0  0  0
 15 33  1  0  0  0
 15 34  1  0  0  0
 15 35  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 36  1  0  0  0
 19 20  1  0  0  0
 19 37  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL593733

>  <PubChem CID>
46225340

>  <Formula>
C15H17ClN2OS

>  <Molecular Weight>
308.824000

>  <IUPAC Name>
(2S)-2-(4-chlorophenyl)-N,3-dimethyl-N-(1,3-thiazol-2-yl)butanamide

>  <XlogP>
4.2

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CC(C)C(C1=CC=C(C=C1)Cl)C(=O)N(C)C2=NC=CS2

>  <Isomeric SMILES>
CC(C)[C@@H](C1=CC=C(C=C1)Cl)C(=O)N(C)C2=NC=CS2

>  <InChI Std. ID>
InChI=1S/C15H17ClN2OS/c1-10(2)13(11-4-6-12(16)7-5-11)14(19)18(3)15-17-8-9-20-15/h4-10,13H,1-3H3/t13-/m0/s1

>  <InChI Key>
FHRQEYFDOUTGNL-ZDUSSCGKSA-N

