
 CHEMBL609861

 37 38  0  0  0  0  0  0  0  0999 V2000
    0.7742   -0.7726    0.8863 C   0  0  0  0  0
    2.2433   -0.4976    0.5182 C   0  0  0  0  0
    2.4758   -1.0254   -0.9064 C   0  0  0  0  0
    2.5682    1.0225    0.6189 C   0  0  0  0  0
    2.3151    1.5620    2.0319 C   0  0  0  0  0
    3.2037    1.3013    3.0882 C   0  0  0  0  0
    2.9777    1.8444    4.3560 C   0  0  0  0  0
    1.8557    2.6386    4.5809 C   0  0  0  0  0
    0.9528    2.8896    3.5521 C   0  0  0  0  0
    1.1804    2.3505    2.2851 C   0  0  0  0  0
    1.5839    3.3167    6.1386 Cl  0  0  0  0  0
    4.0142    1.3748    0.1915 C   0  0  0  0  0
    4.9265    0.5414    0.2464 O   0  0  0  0  0
    4.3557    2.6558   -0.1436 N   0  0  0  0  0
    3.5041    3.7119   -0.2736 C   0  0  0  0  0
    2.1997    3.7058   -0.3657 N   0  0  0  0  0
    1.7298    5.0000   -0.3712 C   0  0  0  0  0
    2.6942    5.9784   -0.3034 C   0  0  0  0  0
    4.2510    5.2462   -0.3125 S   0  0  0  0  0
    2.5127    7.4427   -0.2272 C   0  0  0  0  0
    3.1343    7.9828    0.8510 F   0  0  0  0  0
    2.9904    8.0770   -1.3260 F   0  0  0  0  0
    1.1992    7.7770   -0.1245 F   0  0  0  0  0
    0.5761   -0.5574    1.9407 H   0  0  0  0  0
    0.5152   -1.8233    0.7190 H   0  0  0  0  0
    0.0960   -0.1605    0.2804 H   0  0  0  0  0
    2.8821   -1.0689    1.2036 H   0  0  0  0  0
    1.9292   -0.4275   -1.6440 H   0  0  0  0  0
    2.1370   -2.0632   -0.9984 H   0  0  0  0  0
    3.5351   -1.0105   -1.1767 H   0  0  0  0  0
    1.8865    1.5003   -0.0902 H   0  0  0  0  0
    4.0871    0.6839    2.9309 H   0  0  0  0  0
    3.6816    1.6467    5.1599 H   0  0  0  0  0
    0.0746    3.5051    3.7255 H   0  0  0  0  0
    0.4723    2.5602    1.4857 H   0  0  0  0  0
    5.3449    2.8338   -0.2354 H   0  0  0  0  0
    0.6589    5.1732   -0.4026 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 12  1  0  0  0
  4  5  1  0  0  0
  4 31  1  0  0  0
  5  6  2  0  0  0
  5 10  1  0  0  0
  6  7  1  0  0  0
  6 32  1  0  0  0
  7  8  2  0  0  0
  7 33  1  0  0  0
  8  9  1  0  0  0
  8 11  1  0  0  0
  9 10  2  0  0  0
  9 34  1  0  0  0
 10 35  1  0  0  0
 12 14  1  0  0  0
 12 13  2  0  0  0
 14 15  1  0  0  0
 14 36  1  0  0  0
 15 16  2  0  0  0
 15 19  1  0  0  0
 16 17  1  0  0  0
 17 18  2  0  0  0
 17 37  1  0  0  0
 18 19  1  0  0  0
 18 20  1  0  0  0
 20 23  1  0  0  0
 20 22  1  0  0  0
 20 21  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL609861

>  <PubChem CID>
46226254

>  <Formula>
C15H14ClF3N2OS

>  <Molecular Weight>
362.795000

>  <IUPAC Name>
(2S)-2-(4-chlorophenyl)-3-methyl-N-[5-(trifluoromethyl)-1,3-thiazol-2-yl]butanamide

>  <XlogP>
5.0

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

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

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

>  <InChI Std. ID>
InChI=1S/C15H14ClF3N2OS/c1-8(2)12(9-3-5-10(16)6-4-9)13(22)21-14-20-7-11(23-14)15(17,18)19/h3-8,12H,1-2H3,(H,20,21,22)/t12-/m0/s1

>  <InChI Key>
HFEMZAFKQONWLL-LBPRGKRZSA-N

