
 CHEMBL175586

 46 48  0  0  0  0  0  0  0  0999 V2000
    1.2735    0.2147   -2.1459 C   0  0  0  0  0
    0.1128    0.7020   -1.2884 C   0  0  0  0  0
   -0.9515   -0.3075   -1.1679 N   0  0  0  0  0
   -0.4479   -1.5889   -0.6552 C   0  0  0  0  0
    0.6765   -2.1359   -1.5276 C   0  0  0  0  0
    1.8158   -1.1379   -1.7006 C   0  0  0  0  0
    2.6041   -1.6078   -2.7268 F   0  0  0  0  0
    2.8148   -1.0463   -0.1724 S   0  0  0  0  0
    2.0629   -0.3766    0.8744 O   0  0  0  0  0
    3.3985   -2.3509    0.0975 O   0  0  0  0  0
    4.1747    0.0248   -0.5891 C   0  0  0  0  0
    5.0982   -0.3850   -1.5540 C   0  0  0  0  0
    6.1675    0.4500   -1.8761 C   0  0  0  0  0
    6.3163    1.6776   -1.2276 C   0  0  0  0  0
    5.4011    2.0737   -0.2516 C   0  0  0  0  0
    4.3256    1.2470    0.0734 C   0  0  0  0  0
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   -3.2982   -0.6304   -0.2414 C   0  0  0  0  0
   -4.3664    0.0072    0.6146 C   0  0  0  0  0
   -5.3151    0.8678    0.0494 C   0  0  0  0  0
   -6.3037    1.4639    0.8222 C   0  0  0  0  0
   -6.3395    1.2016    2.1842 C   0  0  0  0  0
   -5.4038    0.3626    2.7783 C   0  0  0  0  0
   -4.4131   -0.2350    1.9961 C   0  0  0  0  0
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    4.9993   -1.3486   -2.0502 H   0  0  0  0  0
    6.8908    0.1415   -2.6269 H   0  0  0  0  0
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    5.5317    3.0236    0.2620 H   0  0  0  0  0
    3.6273    1.5593    0.8467 H   0  0  0  0  0
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   -3.0774   -1.6182    0.1783 H   0  0  0  0  0
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   -7.0347    2.1228    0.3687 H   0  0  0  0  0
   -5.4512    0.1767    3.8479 H   0  0  0  0  0
   -3.6830   -0.8897    2.4674 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  2  3  1  0  0  0
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  2 30  1  0  0  0
  3  4  1  0  0  0
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  4  5  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL175586

>  <PubChem CID>
44387746

>  <Formula>
C19H20F3NO2S

>  <Molecular Weight>
383.429000

>  <IUPAC Name>
4-(benzenesulfonyl)-1-[2-(2,4-difluorophenyl)ethyl]-4-fluoropiperidine

>  <XlogP>
4.2

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1CN(CCC1(F)S(=O)(=O)C2=CC=CC=C2)CCC3=C(C=C(C=C3)F)F

>  <Isomeric SMILES>
C1CN(CCC1(F)S(=O)(=O)C2=CC=CC=C2)CCC3=C(C=C(C=C3)F)F

>  <InChI Std. ID>
InChI=1S/C19H20F3NO2S/c20-16-7-6-15(18(21)14-16)8-11-23-12-9-19(22,10-13-23)26(24,25)17-4-2-1-3-5-17/h1-7,14H,8-13H2

>  <InChI Key>
ADVRGUCYVUJICT-UHFFFAOYSA-N

