
 SMR000002891

 55 57  0  0  0  0  0  0  0  0999 V2000
    3.6750   -2.8101   -0.4764 C   0  0  0  0  0
    2.5127   -1.7873   -0.4231 C   0  0  0  0  0
    1.8702   -1.6659   -1.8182 C   0  0  0  0  0
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    2.9740   -0.4245    0.0378 N   0  0  0  0  0
    2.0141    0.4077    0.7784 C   0  0  0  0  0
    2.1079    0.2916    2.2848 C   0  0  0  0  0
    1.0022    0.6718    3.0614 C   0  0  0  0  0
    1.0452    0.5989    4.4558 C   0  0  0  0  0
    2.2006    0.1559    5.0946 C   0  0  0  0  0
    3.3105   -0.2147    4.3401 C   0  0  0  0  0
    3.2662   -0.1468    2.9458 C   0  0  0  0  0
    4.1281    0.1523   -0.5275 C   0  0  0  0  0
    4.7643   -0.4075   -1.4248 O   0  0  0  0  0
    4.6697    1.4586    0.0727 C   0  0  0  0  0
    5.5544    2.4648   -1.1588 S   0  0  0  0  0
    4.2961    2.7154   -2.3277 C   0  0  0  0  0
    3.0204    2.4380   -2.1452 N   0  0  0  0  0
    2.3636    2.7952   -3.3042 N   0  0  0  0  0
    3.2837    3.2872   -4.1092 C   0  0  0  0  0
    4.5326    3.2866   -3.5507 O   0  0  0  0  0
    3.1309    3.8829   -5.4689 C   0  0  0  0  0
    3.6431    3.1193   -6.6089 N   0  0  0  0  0
    4.9817    3.1074   -6.9842 C   0  0  0  0  0
    5.9582    3.9616   -6.4546 C   0  0  0  0  0
    7.2688    3.9583   -6.9468 C   0  0  0  0  0
    7.6059    3.1223   -8.0004 C   0  0  0  0  0
    6.6573    2.2888   -8.5707 C   0  0  0  0  0
    5.3533    2.2892   -8.0664 C   0  0  0  0  0
    8.8559    3.1320   -8.4814 F   0  0  0  0  0
    4.2692   -2.7760    0.4434 H   0  0  0  0  0
    4.3478   -2.6478   -1.3228 H   0  0  0  0  0
    3.2993   -3.8336   -0.5952 H   0  0  0  0  0
    2.5768   -1.2797   -2.5600 H   0  0  0  0  0
    1.0155   -0.9800   -1.7985 H   0  0  0  0  0
    1.5112   -2.6374   -2.1767 H   0  0  0  0  0
    1.8644   -2.5117    1.5501 H   0  0  0  0  0
    1.1968   -3.4349    0.2023 H   0  0  0  0  0
    0.5314   -1.8617    0.5773 H   0  0  0  0  0
    1.0041    0.1539    0.4407 H   0  0  0  0  0
    2.1165    1.4596    0.4999 H   0  0  0  0  0
    0.0895    1.0236    2.5831 H   0  0  0  0  0
    0.1774    0.8868    5.0427 H   0  0  0  0  0
    2.2353    0.0975    6.1790 H   0  0  0  0  0
    4.2128   -0.5631    4.8372 H   0  0  0  0  0
    4.1442   -0.4594    2.3871 H   0  0  0  0  0
    5.3849    1.1809    0.8542 H   0  0  0  0  0
    3.9217    2.0975    0.5343 H   0  0  0  0  0
    3.5304    4.9036   -5.4716 H   0  0  0  0  0
    2.0542    4.0071   -5.6422 H   0  0  0  0  0
    3.1942    2.2118   -6.7129 H   0  0  0  0  0
    5.7338    4.6412   -5.6396 H   0  0  0  0  0
    8.0219    4.6106   -6.5169 H   0  0  0  0  0
    6.9287    1.6544   -9.4074 H   0  0  0  0  0
    4.6135    1.6492   -8.5421 H   0  0  0  0  0
  1  2  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  2  5  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  3 34  1  0  0  0
  3 35  1  0  0  0
  3 36  1  0  0  0
  4 37  1  0  0  0
  4 38  1  0  0  0
  4 39  1  0  0  0
  5 13  1  0  0  0
  5  6  1  0  0  0
  6  7  1  0  0  0
  6 40  1  0  0  0
  6 41  1  0  0  0
  7  8  2  0  0  0
  7 12  1  0  0  0
  8  9  1  0  0  0
  8 42  1  0  0  0
  9 10  2  0  0  0
  9 43  1  0  0  0
 10 11  1  0  0  0
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 11 12  2  0  0  0
 11 45  1  0  0  0
 12 46  1  0  0  0
 13 15  1  0  0  0
 13 14  2  0  0  0
 15 16  1  0  0  0
 15 47  1  0  0  0
 15 48  1  0  0  0
 16 17  1  0  0  0
 17 21  1  0  0  0
 17 18  2  0  0  0
 18 19  1  0  0  0
 19 20  2  0  0  0
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 20 22  1  0  0  0
 22 23  1  0  0  0
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 29 55  1  0  0  0
M  END

>  <Chemical Name>
SMR000002891

>  <PubChem CID>
655520

>  <Formula>
C22H25FN4O2S

>  <Molecular Weight>
428.526000

>  <IUPAC Name>
N-benzyl-N-tert-butyl-2-[[5-[(4-fluoroanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide

>  <XlogP>
4.2

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC(C)(C)N(CC1=CC=CC=C1)C(=O)CSC2=NN=C(O2)CNC3=CC=C(C=C3)F

>  <Isomeric SMILES>
CC(C)(C)N(CC1=CC=CC=C1)C(=O)CSC2=NN=C(O2)CNC3=CC=C(C=C3)F

>  <InChI Std. ID>
InChI=1S/C22H25FN4O2S/c1-22(2,3)27(14-16-7-5-4-6-8-16)20(28)15-30-21-26-25-19(29-21)13-24-18-11-9-17(23)10-12-18/h4-12,24H,13-15H2,1-3H3

>  <InChI Key>
ABUPYAZYDUYJAW-UHFFFAOYSA-N

