
 CHEMBL1559360

 43 45  0  0  0  0  0  0  0  0999 V2000
    3.0705   -0.4118   -0.7441 C   0  0  0  0  0
    2.8127    0.9722   -1.3318 C   0  0  0  0  0
    1.3314    1.1466   -1.6552 C   0  0  0  0  0
    3.3560    2.2890   -0.2339 S   0  0  0  0  0
    3.3105    3.5479   -0.9504 O   0  0  0  0  0
    2.7453    2.1230    1.0637 O   0  0  0  0  0
    5.0862    1.9711   -0.0381 C   0  0  0  0  0
    5.8928    1.6968    1.0497 C   0  0  0  0  0
    7.2000    1.4563    0.6574 N   0  0  0  0  0
    7.1710    1.6547   -0.6413 C   0  0  0  0  0
    5.9335    1.9489   -1.1363 O   0  0  0  0  0
    8.2493    1.5582   -1.6164 C   0  0  0  0  0
    9.3383    0.7053   -1.3736 C   0  0  0  0  0
   10.3765    0.5980   -2.3026 C   0  0  0  0  0
   10.3356    1.3558   -3.4667 C   0  0  0  0  0
    9.2754    2.2170   -3.7216 C   0  0  0  0  0
    8.2303    2.3153   -2.7997 C   0  0  0  0  0
   11.3329    1.2567   -4.3546 F   0  0  0  0  0
    5.3512    1.6155    2.6838 S   0  0  0  0  0
    4.9282    2.9634    2.9992 O   0  0  0  0  0
    4.4715    0.4626    2.7034 O   0  0  0  0  0
    6.7921    1.2330    3.6429 C   0  0  0  0  0
    7.6036    2.2674    4.1191 C   0  0  0  0  0
    8.7345    1.9570    4.8749 C   0  0  0  0  0
    9.0421    0.6251    5.1602 C   0  0  0  0  0
    8.2172   -0.4022    4.6995 C   0  0  0  0  0
    7.0850   -0.1014    3.9435 C   0  0  0  0  0
    4.1361   -0.5788   -0.5606 H   0  0  0  0  0
    2.7320   -1.1930   -1.4336 H   0  0  0  0  0
    2.5441   -0.5490    0.2063 H   0  0  0  0  0
    3.3894    1.0876   -2.2570 H   0  0  0  0  0
    0.7145    1.0618   -0.7539 H   0  0  0  0  0
    0.9963    0.3871   -2.3694 H   0  0  0  0  0
    1.1391    2.1300   -2.0966 H   0  0  0  0  0
    9.3782    0.1131   -0.4604 H   0  0  0  0  0
   11.2149   -0.0682   -2.1243 H   0  0  0  0  0
    9.2693    2.8080   -4.6323 H   0  0  0  0  0
    7.4090    2.9999   -3.0051 H   0  0  0  0  0
    7.3676    3.3078    3.9065 H   0  0  0  0  0
    9.3768    2.7529    5.2447 H   0  0  0  0  0
    9.9249    0.3873    5.7492 H   0  0  0  0  0
    8.4561   -1.4370    4.9327 H   0  0  0  0  0
    6.4440   -0.9076    3.5937 H   0  0  0  0  0
  1  2  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  2 31  1  0  0  0
  3 32  1  0  0  0
  3 33  1  0  0  0
  3 34  1  0  0  0
  4  7  1  0  0  0
  4  6  2  0  0  0
  4  5  2  0  0  0
  7 11  1  0  0  0
  7  8  2  0  0  0
  8  9  1  0  0  0
  8 19  1  0  0  0
  9 10  2  0  0  0
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 12 13  2  0  0  0
 12 17  1  0  0  0
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 19 21  2  0  0  0
 19 20  2  0  0  0
 22 23  2  0  0  0
 22 27  1  0  0  0
 23 24  1  0  0  0
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 24 25  2  0  0  0
 24 40  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL1559360

>  <PubChem CID>
16013352

>  <Formula>
C18H16FNO5S2

>  <Molecular Weight>
409.446000

>  <IUPAC Name>
4-(benzenesulfonyl)-2-(4-fluorophenyl)-5-propan-2-ylsulfonyl-1,3-oxazole

>  <XlogP>
3.6

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC(C)S(=O)(=O)C1=C(N=C(O1)C2=CC=C(C=C2)F)S(=O)(=O)C3=CC=CC=C3

>  <Isomeric SMILES>
CC(C)S(=O)(=O)C1=C(N=C(O1)C2=CC=C(C=C2)F)S(=O)(=O)C3=CC=CC=C3

>  <InChI Std. ID>
InChI=1S/C18H16FNO5S2/c1-12(2)26(21,22)18-17(27(23,24)15-6-4-3-5-7-15)20-16(25-18)13-8-10-14(19)11-9-13/h3-12H,1-2H3

>  <InChI Key>
AAMANOMKILIQMT-UHFFFAOYSA-N

