
 MLS000082525

 40 41  0  0  0  0  0  0  0  0999 V2000
   13.4134    7.9019   -0.9617 C   0  0  0  0  0
   12.5659    6.7629   -1.4942 C   0  0  0  0  0
   12.4454    5.7620   -0.4721 O   0  0  0  0  0
   13.3501    4.7418   -0.5068 C   0  0  0  0  0
   14.1955    4.5750   -1.3765 O   0  0  0  0  0
   13.1640    3.8518    0.6908 C   0  0  0  0  0
   12.3185    2.6725    0.3679 C   0  0  0  0  0
   12.6281    1.4311    0.6914 N   0  0  0  0  0
   11.6317    0.5358    0.3570 N   0  0  0  0  0
   10.6144    1.1324   -0.2094 C   0  0  0  0  0
   10.7601    2.8232   -0.3567 S   0  0  0  0  0
    9.4552    0.6131   -0.6993 N   0  0  0  0  0
    9.0831   -0.7004   -0.6676 C   0  0  0  0  0
    8.0232   -0.9966   -1.2279 O   0  0  0  0  0
    9.9463   -1.7255    0.0758 C   0  0  0  0  0
    9.3478   -3.0168   -0.0107 O   0  0  0  0  0
   10.0344   -4.0387    0.5832 C   0  0  0  0  0
   10.8886   -3.9104    1.6776 C   0  0  0  0  0
   11.5091   -5.0412    2.2195 C   0  0  0  0  0
   11.2762   -6.3113    1.6800 C   0  0  0  0  0
   10.4238   -6.4325    0.5780 C   0  0  0  0  0
    9.7968   -5.3041    0.0447 C   0  0  0  0  0
   11.9740   -7.5156    2.2377 C   0  0  0  0  0
   13.4710    8.7199   -1.6845 H   0  0  0  0  0
   14.4277    7.5571   -0.7360 H   0  0  0  0  0
   12.9937    8.2854   -0.0253 H   0  0  0  0  0
   12.9785    6.3559   -2.4237 H   0  0  0  0  0
   11.5557    7.1221   -1.7162 H   0  0  0  0  0
   12.7310    4.4247    1.5187 H   0  0  0  0  0
   14.1581    3.5352    1.0269 H   0  0  0  0  0
    8.8098    1.2379   -1.1602 H   0  0  0  0  0
    9.9935   -1.4013    1.1206 H   0  0  0  0  0
   10.9366   -1.7594   -0.3907 H   0  0  0  0  0
   11.0805   -2.9514    2.1462 H   0  0  0  0  0
   12.1719   -4.9220    3.0739 H   0  0  0  0  0
   10.2375   -7.4051    0.1287 H   0  0  0  0  0
    9.1260   -5.4100   -0.8044 H   0  0  0  0  0
   11.3452   -8.4074    2.1463 H   0  0  0  0  0
   12.1956   -7.3824    3.3018 H   0  0  0  0  0
   12.9122   -7.6858    1.7007 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  3  1  0  0  0
  2 27  1  0  0  0
  2 28  1  0  0  0
  3  4  1  0  0  0
  4  6  1  0  0  0
  4  5  2  0  0  0
  6  7  1  0  0  0
  6 29  1  0  0  0
  6 30  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
 12 31  1  0  0  0
 13 15  1  0  0  0
 13 14  2  0  0  0
 15 16  1  0  0  0
 15 32  1  0  0  0
 15 33  1  0  0  0
 16 17  1  0  0  0
 17 18  2  0  0  0
 17 22  1  0  0  0
 18 19  1  0  0  0
 18 34  1  0  0  0
 19 20  2  0  0  0
 19 35  1  0  0  0
 20 21  1  0  0  0
 20 23  1  0  0  0
 21 22  2  0  0  0
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 23 39  1  0  0  0
 23 40  1  0  0  0
M  END

>  <Chemical Name>
MLS000082525

>  <PubChem CID>
665231

>  <Formula>
C15H17N3O4S

>  <Molecular Weight>
335.378000

>  <IUPAC Name>
ethyl 2-[5-[[2-(4-methylphenoxy)acetyl]amino]-1,3,4-thiadiazol-2-yl]acetate

>  <XlogP>
2.1

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CCOC(=O)CC1=NN=C(S1)NC(=O)COC2=CC=C(C=C2)C

>  <Isomeric SMILES>
CCOC(=O)CC1=NN=C(S1)NC(=O)COC2=CC=C(C=C2)C

>  <InChI Std. ID>
InChI=1S/C15H17N3O4S/c1-3-21-14(20)8-13-17-18-15(23-13)16-12(19)9-22-11-6-4-10(2)5-7-11/h4-7H,3,8-9H2,1-2H3,(H,16,18,19)

>  <InChI Key>
DOWXYMBQDLYTJW-UHFFFAOYSA-N

