
 CHEMBL1223281

 33 33  0  0  0  0  0  0  0  0999 V2000
    3.0493   -0.2260    2.0515 C   0  0  0  0  0
    3.0166    0.0779    0.5538 C   0  0  0  0  0
    4.0849   -0.6962   -0.2476 C   0  0  0  0  0
    3.8771   -2.5210   -0.1854 S   0  0  0  0  0
    5.2787   -3.0258   -1.1742 C   0  0  0  0  0
    6.5856   -2.6892   -0.8082 C   0  0  0  0  0
    7.6619   -3.0874   -1.6011 C   0  0  0  0  0
    7.4342   -3.8382   -2.7526 C   0  0  0  0  0
    6.1386   -4.2164   -3.1070 C   0  0  0  0  0
    5.0606   -3.8035   -2.3196 C   0  0  0  0  0
    6.0485   -4.9589   -4.2527 O   0  0  0  0  0
    4.8794   -5.7600   -4.3886 C   0  0  0  0  0
    1.6668   -0.1227    0.0354 N   0  0  0  0  0
    1.2099    0.5670   -1.0651 C   0  0  0  0  0
    1.8608    1.4222   -1.6541 O   0  0  0  0  0
   -0.1897    0.1890   -1.4670 C   0  0  0  0  0
    2.3536    0.4301    2.5869 H   0  0  0  0  0
    4.0502   -0.0613    2.4629 H   0  0  0  0  0
    2.7483   -1.2554    2.2706 H   0  0  0  0  0
    3.2476    1.1450    0.4368 H   0  0  0  0  0
    5.0735   -0.4373    0.1456 H   0  0  0  0  0
    4.0536   -0.3927   -1.2998 H   0  0  0  0  0
    6.7820   -2.1205    0.0968 H   0  0  0  0  0
    8.6769   -2.8179   -1.3210 H   0  0  0  0  0
    8.2740   -4.1464   -3.3726 H   0  0  0  0  0
    4.0422   -4.0597   -2.5916 H   0  0  0  0  0
    5.0147   -6.4001   -5.2635 H   0  0  0  0  0
    3.9934   -5.1401   -4.5638 H   0  0  0  0  0
    4.7430   -6.4090   -3.5166 H   0  0  0  0  0
    1.1832   -0.9723    0.3003 H   0  0  0  0  0
   -0.2262   -0.8671   -1.7464 H   0  0  0  0  0
   -0.5010    0.7938   -2.3232 H   0  0  0  0  0
   -0.8761    0.3780   -0.6368 H   0  0  0  0  0
  1  2  1  0  0  0
  1 17  1  0  0  0
  1 18  1  0  0  0
  1 19  1  0  0  0
  2 13  1  0  0  0
  2  3  1  0  0  0
  2 20  1  0  0  0
  3  4  1  0  0  0
  3 21  1  0  0  0
  3 22  1  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  5 10  1  0  0  0
  6  7  1  0  0  0
  6 23  1  0  0  0
  7  8  2  0  0  0
  7 24  1  0  0  0
  8  9  1  0  0  0
  8 25  1  0  0  0
  9 10  2  0  0  0
  9 11  1  0  0  0
 10 26  1  0  0  0
 11 12  1  0  0  0
 12 27  1  0  0  0
 12 28  1  0  0  0
 12 29  1  0  0  0
 13 14  1  0  0  0
 13 30  1  0  0  0
 14 16  1  0  0  0
 14 15  2  0  0  0
 16 31  1  0  0  0
 16 32  1  0  0  0
 16 33  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1223281

>  <PubChem CID>
49865378

>  <Formula>
C12H17NO2S

>  <Molecular Weight>
239.333000

>  <IUPAC Name>
N-[(2S)-1-(3-methoxyphenyl)sulfanylpropan-2-yl]acetamide

>  <XlogP>
2.2

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CC(CSC1=CC=CC(=C1)OC)NC(=O)C

>  <Isomeric SMILES>
C[C@@H](CSC1=CC=CC(=C1)OC)NC(=O)C

>  <InChI Std. ID>
InChI=1S/C12H17NO2S/c1-9(13-10(2)14)8-16-12-6-4-5-11(7-12)15-3/h4-7,9H,8H2,1-3H3,(H,13,14)/t9-/m0/s1

>  <InChI Key>
BTZZPTZDAHOEMB-VIFPVBQESA-N

