
 CHEMBL595715

 37 38  0  0  0  0  0  0  0  0999 V2000
    1.8344   -3.5354    5.1484 C   0  0  0  0  0
    3.3138   -3.6411    5.1045 C   0  0  0  0  0
    4.2081   -3.1854    6.0558 C   0  0  0  0  0
    5.8162   -3.4871    5.5384 S   0  0  0  0  0
    5.1994   -4.2155    4.1236 C   0  0  0  0  0
    3.8992   -4.2426    4.0034 N   0  0  0  0  0
    6.1678   -4.6728    3.2712 N   0  0  0  0  0
    5.8804   -5.4291    2.1497 C   0  0  0  0  0
    4.7614   -5.7998    1.8100 O   0  0  0  0  0
    7.1426   -5.7347    1.3089 C   0  0  0  0  0
    8.2935   -6.3408    2.1189 C   0  0  0  0  0
    9.6175   -6.0090    1.7821 C   0  0  0  0  0
   10.6916   -6.5605    2.4837 C   0  0  0  0  0
   10.4523   -7.4471    3.5295 C   0  0  0  0  0
    9.1485   -7.7935    3.8737 C   0  0  0  0  0
    8.0731   -7.2508    3.1657 C   0  0  0  0  0
   11.7755   -8.1248    4.3953 Cl  0  0  0  0  0
    6.9032   -6.5480    0.0027 C   0  0  0  0  0
    6.3292   -7.9520    0.2202 C   0  0  0  0  0
    6.0529   -5.7715   -1.0100 C   0  0  0  0  0
    1.3728   -4.4940    4.8904 H   0  0  0  0  0
    1.4909   -2.7818    4.4318 H   0  0  0  0  0
    1.4836   -3.2452    6.1445 H   0  0  0  0  0
    4.0004   -2.6930    6.9952 H   0  0  0  0  0
    7.1228   -4.5084    3.5495 H   0  0  0  0  0
    7.4851   -4.7353    0.9950 H   0  0  0  0  0
    9.8234   -5.3274    0.9582 H   0  0  0  0  0
   11.7102   -6.3006    2.2040 H   0  0  0  0  0
    8.9612   -8.4936    4.6837 H   0  0  0  0  0
    7.0628   -7.5580    3.4369 H   0  0  0  0  0
    7.8810   -6.6897   -0.4811 H   0  0  0  0  0
    5.3430   -7.9312    0.6893 H   0  0  0  0  0
    6.9909   -8.5614    0.8415 H   0  0  0  0  0
    6.2247   -8.4720   -0.7383 H   0  0  0  0  0
    5.0358   -5.5930   -0.6510 H   0  0  0  0  0
    5.9757   -6.3266   -1.9519 H   0  0  0  0  0
    6.5097   -4.8024   -1.2363 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  3  2  0  0  0
  2  6  1  0  0  0
  3  4  1  0  0  0
  3 24  1  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  5  7  1  0  0  0
  7  8  1  0  0  0
  7 25  1  0  0  0
  8 10  1  0  0  0
  8  9  2  0  0  0
 10 18  1  0  0  0
 10 11  1  0  0  0
 10 26  1  0  0  0
 11 12  2  0  0  0
 11 16  1  0  0  0
 12 13  1  0  0  0
 12 27  1  0  0  0
 13 14  2  0  0  0
 13 28  1  0  0  0
 14 15  1  0  0  0
 14 17  1  0  0  0
 15 16  2  0  0  0
 15 29  1  0  0  0
 16 30  1  0  0  0
 18 20  1  0  0  0
 18 19  1  0  0  0
 18 31  1  0  0  0
 19 32  1  0  0  0
 19 33  1  0  0  0
 19 34  1  0  0  0
 20 35  1  0  0  0
 20 36  1  0  0  0
 20 37  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL595715

>  <PubChem CID>
9095896

>  <Formula>
C15H17ClN2OS

>  <Molecular Weight>
308.824000

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

>  <XlogP>
4.5

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CC1=CSC(=N1)NC(=O)C(C2=CC=C(C=C2)Cl)C(C)C

>  <Isomeric SMILES>
CC1=CSC(=N1)NC(=O)[C@H](C2=CC=C(C=C2)Cl)C(C)C

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

>  <InChI Key>
KOXXJBZZVATNHN-ZDUSSCGKSA-N

