
 CHEMBL594524

 37 38  0  0  0  0  0  0  0  0999 V2000
    2.9264   -0.7765    5.0503 C   0  0  0  0  0
    3.4583   -1.9314    4.2859 C   0  0  0  0  0
    2.8010   -3.0571    3.8331 C   0  0  0  0  0
    3.5899   -3.9880    3.1940 N   0  0  0  0  0
    4.8279   -3.5687    3.1713 C   0  0  0  0  0
    5.1151   -2.0242    3.8395 S   0  0  0  0  0
    5.9417   -4.1991    2.6897 N   0  0  0  0  0
    5.9157   -5.5392    2.3584 C   0  0  0  0  0
    4.9545   -6.2927    2.4961 O   0  0  0  0  0
    7.2805   -6.0643    1.8541 C   0  0  0  0  0
    8.2692   -6.2004    3.0170 C   0  0  0  0  0
    7.8515   -6.5757    4.3056 C   0  0  0  0  0
    8.7726   -6.6946    5.3505 C   0  0  0  0  0
   10.1252   -6.4713    5.1118 C   0  0  0  0  0
   10.5636   -6.1167    3.8392 C   0  0  0  0  0
    9.6394   -5.9697    2.8007 C   0  0  0  0  0
   11.2611   -6.6417    6.3923 Cl  0  0  0  0  0
    7.0943   -7.3901    1.0496 C   0  0  0  0  0
    6.2163   -7.1597   -0.1935 C   0  0  0  0  0
    8.4150   -8.0114    0.5758 C   0  0  0  0  0
    3.4176   -0.7018    6.0261 H   0  0  0  0  0
    1.8514   -0.8892    5.2278 H   0  0  0  0  0
    3.0812    0.1603    4.5065 H   0  0  0  0  0
    1.7441   -3.2626    3.9565 H   0  0  0  0  0
    6.8149   -3.6973    2.7458 H   0  0  0  0  0
    7.6710   -5.2990    1.1670 H   0  0  0  0  0
    6.8023   -6.7809    4.5186 H   0  0  0  0  0
    8.4263   -6.9707    6.3433 H   0  0  0  0  0
   11.6220   -5.9615    3.6469 H   0  0  0  0  0
   10.0051   -5.7008    1.8113 H   0  0  0  0  0
    6.5931   -8.1320    1.6856 H   0  0  0  0  0
    6.6688   -6.4203   -0.8631 H   0  0  0  0  0
    5.2145   -6.8075    0.0667 H   0  0  0  0  0
    6.0889   -8.0911   -0.7560 H   0  0  0  0  0
    9.0078   -7.2931   -0.0006 H   0  0  0  0  0
    8.2275   -8.8796   -0.0661 H   0  0  0  0  0
    9.0163   -8.3679    1.4171 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  2  0  0  0
  5  6  1  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>
CHEMBL594524

>  <PubChem CID>
2397905

>  <Formula>
C15H17ClN2OS

>  <Molecular Weight>
308.824000

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

>  <XlogP>
4.5

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CC1=CN=C(S1)NC(=O)C(C2=CC=C(C=C2)Cl)C(C)C

>  <Isomeric SMILES>
CC1=CN=C(S1)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)18-15-17-8-10(3)20-15/h4-9,13H,1-3H3,(H,17,18,19)/t13-/m0/s1

>  <InChI Key>
DFTNXSBJYPSRAQ-ZDUSSCGKSA-N

