
 CHEMBL594505

 40 41  0  0  0  0  0  0  0  0999 V2000
    0.5239    0.0545    0.0378 C   0  0  0  0  0
    2.0432   -0.1353    0.1358 C   0  0  0  0  0
    2.5482   -0.7213   -1.1912 C   0  0  0  0  0
    2.7882    1.1882    0.4852 C   0  0  0  0  0
    2.2344    1.8786    1.7303 C   0  0  0  0  0
    1.6723    3.1615    1.6375 C   0  0  0  0  0
    1.1590    3.7952    2.7735 C   0  0  0  0  0
    1.2061    3.1543    4.0097 C   0  0  0  0  0
    1.7595    1.8835    4.1214 C   0  0  0  0  0
    2.2674    1.2486    2.9869 C   0  0  0  0  0
    0.5760    3.9378    5.4057 Cl  0  0  0  0  0
    4.2923    0.8998    0.6727 C   0  0  0  0  0
    4.6762    0.0834    1.5060 O   0  0  0  0  0
    5.1042    1.5903   -0.2075 N   0  0  0  0  0
    6.4649    1.4536   -0.1485 C   0  0  0  0  0
    7.1925    0.9593    0.8172 N   0  0  0  0  0
    8.5095    0.9143    0.4202 C   0  0  0  0  0
    8.7652    1.3747   -0.8565 C   0  0  0  0  0
    7.3074    1.9887   -1.5332 S   0  0  0  0  0
    9.9976    1.3631   -1.6023 C   0  0  0  0  0
   10.1770    1.8252   -2.7230 O   0  0  0  0  0
   10.9516    0.7038   -0.8815 O   0  0  0  0  0
   12.1884    0.5035   -1.5654 C   0  0  0  0  0
    0.0900    0.3315    1.0034 H   0  0  0  0  0
    0.0372   -0.8760   -0.2750 H   0  0  0  0  0
    0.2668    0.8314   -0.6898 H   0  0  0  0  0
    2.2355   -0.8827    0.9169 H   0  0  0  0  0
    2.3620   -0.0344   -2.0237 H   0  0  0  0  0
    2.0397   -1.6660   -1.4135 H   0  0  0  0  0
    3.6212   -0.9333   -1.1577 H   0  0  0  0  0
    2.6689    1.8724   -0.3662 H   0  0  0  0  0
    1.6217    3.6795    0.6826 H   0  0  0  0  0
    0.7241    4.7873    2.6884 H   0  0  0  0  0
    1.8054    1.3800    5.0832 H   0  0  0  0  0
    2.7034    0.2559    3.0969 H   0  0  0  0  0
    4.7245    2.0685   -1.0093 H   0  0  0  0  0
    9.2453    0.4995    1.0995 H   0  0  0  0  0
   12.8177   -0.1353   -0.9389 H   0  0  0  0  0
   12.6989    1.4589   -1.7146 H   0  0  0  0  0
   12.0258   -0.0077   -2.5195 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 22  1  0  0  0
 20 21  2  0  0  0
 22 23  1  0  0  0
 23 38  1  0  0  0
 23 39  1  0  0  0
 23 40  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL594505

>  <PubChem CID>
39725404

>  <Formula>
C16H17ClN2O3S

>  <Molecular Weight>
352.833000

>  <IUPAC Name>
methyl 2-[[(2S)-2-(4-chlorophenyl)-3-methylbutanoyl]amino]-1,3-thiazole-5-carboxylate

>  <XlogP>
4.2

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

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

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

>  <InChI Std. ID>
InChI=1S/C16H17ClN2O3S/c1-9(2)13(10-4-6-11(17)7-5-10)14(20)19-16-18-8-12(23-16)15(21)22-3/h4-9,13H,1-3H3,(H,18,19,20)/t13-/m0/s1

>  <InChI Key>
FMHTWEXHAZHRHI-ZDUSSCGKSA-N

