
 MLS000075167

 37 39  0  0  0  0  0  0  0  0999 V2000
   18.1092    7.2499   -2.8741 C   0  0  0  0  0
   17.0918    6.1904   -2.9886 C   0  0  0  0  0
   16.0268    5.7941   -2.2180 C   0  0  0  0  0
   15.4726    4.7024   -2.9246 C   0  0  0  0  0
   16.1573    4.4501   -4.0473 N   0  0  0  0  0
   17.1714    5.3921   -4.0868 O   0  0  0  0  0
   14.2819    3.9110   -2.4965 C   0  0  0  0  0
   13.7957    2.8628   -3.1388 N   0  0  0  0  0
   12.7108    2.4175   -2.4168 N   0  0  0  0  0
   12.6022    3.2136   -1.3737 C   0  0  0  0  0
   13.5588    4.1884   -1.3585 O   0  0  0  0  0
   11.4078    3.0413   -0.1288 S   0  0  0  0  0
   11.0935    1.2551   -0.2309 C   0  0  0  0  0
   12.3274    0.4806    0.2030 C   0  0  0  0  0
   12.6337    0.3449    1.3838 O   0  0  0  0  0
   13.0775   -0.0327   -0.8385 N   0  0  0  0  0
   14.3582   -0.6609   -0.5911 C   0  0  0  0  0
   14.8167   -1.5258   -1.7611 C   0  0  0  0  0
   16.3192   -1.6069   -1.5541 C   0  0  0  0  0
   16.6947   -0.1872   -1.1563 C   0  0  0  0  0
   15.4910    0.3551   -0.3846 C   0  0  0  0  0
   18.0838    7.7121   -1.8824 H   0  0  0  0  0
   17.9324    8.0309   -3.6198 H   0  0  0  0  0
   19.1122    6.8417   -3.0321 H   0  0  0  0  0
   15.6992    6.2240   -1.2830 H   0  0  0  0  0
   10.7800    0.9681   -1.2398 H   0  0  0  0  0
   10.2744    0.9952    0.4475 H   0  0  0  0  0
   12.9318    0.3705   -1.7617 H   0  0  0  0  0
   14.2727   -1.2837    0.3089 H   0  0  0  0  0
   14.5915   -1.0470   -2.7224 H   0  0  0  0  0
   14.3415   -2.5116   -1.7577 H   0  0  0  0  0
   16.5530   -2.3018   -0.7387 H   0  0  0  0  0
   16.8480   -1.9415   -2.4509 H   0  0  0  0  0
   17.6137   -0.1559   -0.5631 H   0  0  0  0  0
   16.8586    0.4205   -2.0543 H   0  0  0  0  0
   15.7225    0.4526    0.6821 H   0  0  0  0  0
   15.2313    1.3551   -0.7489 H   0  0  0  0  0
  1  2  1  0  0  0
  1 22  1  0  0  0
  1 23  1  0  0  0
  1 24  1  0  0  0
  2  3  2  0  0  0
  2  6  1  0  0  0
  3  4  1  0  0  0
  3 25  1  0  0  0
  4  5  2  0  0  0
  4  7  1  0  0  0
  5  6  1  0  0  0
  7 11  1  0  0  0
  7  8  2  0  0  0
  8  9  1  0  0  0
  9 10  2  0  0  0
 10 11  1  0  0  0
 10 12  1  0  0  0
 12 13  1  0  0  0
 13 14  1  0  0  0
 13 26  1  0  0  0
 13 27  1  0  0  0
 14 16  1  0  0  0
 14 15  2  0  0  0
 16 17  1  0  0  0
 16 28  1  0  0  0
 17 21  1  0  0  0
 17 18  1  0  0  0
 17 29  1  0  0  0
 18 19  1  0  0  0
 18 30  1  0  0  0
 18 31  1  0  0  0
 19 20  1  0  0  0
 19 32  1  0  0  0
 19 33  1  0  0  0
 20 21  1  0  0  0
 20 34  1  0  0  0
 20 35  1  0  0  0
 21 36  1  0  0  0
 21 37  1  0  0  0
M  END

>  <Chemical Name>
MLS000075167

>  <PubChem CID>
647358

>  <Formula>
C13H16N4O3S

>  <Molecular Weight>
308.356000

>  <IUPAC Name>
N-cyclopentyl-2-[[5-(5-methyl-1,2-oxazol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide

>  <XlogP>
1.8

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC1=CC(=NO1)C2=NN=C(O2)SCC(=O)NC3CCCC3

>  <Isomeric SMILES>
CC1=CC(=NO1)C2=NN=C(O2)SCC(=O)NC3CCCC3

>  <InChI Std. ID>
InChI=1S/C13H16N4O3S/c1-8-6-10(17-20-8)12-15-16-13(19-12)21-7-11(18)14-9-4-2-3-5-9/h6,9H,2-5,7H2,1H3,(H,14,18)

>  <InChI Key>
DCIBYKPFOAKZRE-UHFFFAOYSA-N

