
 MLS000123364

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    2.2671    3.5957    1.8467 O   0  0  0  0  0
    2.8827    4.7724    2.1754 C   0  0  0  0  0
    2.3631    5.6645    2.8307 O   0  0  0  0  0
    4.2844    4.7636    1.6065 C   0  0  0  0  0
    5.1115    6.3623    1.8392 S   0  0  0  0  0
    6.6537    6.0078    1.1332 C   0  0  0  0  0
    7.0403    4.8185    0.7186 N   0  0  0  0  0
    8.3287    4.9629    0.2495 N   0  0  0  0  0
    8.6357    6.2360    0.3956 C   0  0  0  0  0
    7.6178    6.9624    0.9519 O   0  0  0  0  0
    9.8645    6.9450    0.0691 C   0  0  0  0  0
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   12.2380    8.2559   -0.6483 C   0  0  0  0  0
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   11.0376    6.2149   -0.1810 C   0  0  0  0  0
   13.7400    9.0776   -1.1151 S   0  0  0  0  0
   13.5969   10.4820   -0.8046 O   0  0  0  0  0
   14.8583    8.2997   -0.6294 O   0  0  0  0  0
   13.6972    8.9645   -2.7828 N   0  0  0  0  0
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    9.0186    8.9419    0.1787 H   0  0  0  0  0
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   15.8114    8.9084   -5.6093 H   0  0  0  0  0
   14.7849    8.7097   -8.0440 H   0  0  0  0  0
   12.4638    7.4628   -7.9916 H   0  0  0  0  0
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M  END

>  <Chemical Name>
MLS000123364

>  <PubChem CID>
3221353

>  <Formula>
C17H17N3O5S3

>  <Molecular Weight>
439.519000

>  <IUPAC Name>
ethyl 2-[[5-[4-(thiophen-2-ylmethylsulfamoyl)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate

>  <XlogP>
2.7

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
10

>  <Canonical SMILES>
CCOC(=O)CSC1=NN=C(O1)C2=CC=C(C=C2)S(=O)(=O)NCC3=CC=CS3

>  <Isomeric SMILES>
CCOC(=O)CSC1=NN=C(O1)C2=CC=C(C=C2)S(=O)(=O)NCC3=CC=CS3

>  <InChI Std. ID>
InChI=1S/C17H17N3O5S3/c1-2-24-15(21)11-27-17-20-19-16(25-17)12-5-7-14(8-6-12)28(22,23)18-10-13-4-3-9-26-13/h3-9,18H,2,10-11H2,1H3

>  <InChI Key>
AOOMEGPGORJQQS-UHFFFAOYSA-N

