
 CHEMBL1934527

 63 66  0  0  0  0  0  0  0  0999 V2000
    2.2471   -0.2270    1.8541 C   0  0  0  0  0
    1.4271   -1.5118    1.8540 C   0  0  0  0  0
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    0.4441   -1.5070    0.7447 N   0  0  0  0  0
    0.7626   -2.4990   -0.2997 C   0  0  0  0  0
    2.0708   -2.2158   -1.0597 C   0  0  0  0  0
    2.2891   -3.2488   -2.1401 C   0  0  0  0  0
    1.8063   -3.0380   -3.4341 C   0  0  0  0  0
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    3.0434   -5.4519   -2.8237 C   0  0  0  0  0
    2.9164   -4.4619   -1.8438 C   0  0  0  0  0
    2.6081   -6.3476   -5.1359 C   0  0  0  0  0
    2.4303   -7.6966   -4.7719 C   0  0  0  0  0
    2.4785   -8.7211   -5.7199 C   0  0  0  0  0
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    2.8416   -6.0672   -6.4966 C   0  0  0  0  0
    2.7311   -9.7189   -8.2596 S   0  0  0  0  0
    3.3198   -9.1890   -9.4732 O   0  0  0  0  0
    3.3099  -10.8625   -7.5840 O   0  0  0  0  0
    1.0065  -10.0300   -8.5519 C   0  0  0  0  0
    0.7595  -11.0774   -9.6353 C   0  0  0  0  0
    1.2569  -12.4951   -9.3358 C   0  0  0  0  0
    0.4711  -13.1341   -8.1981 C   0  0  0  0  0
   -1.0184  -13.0944   -8.5145 C   0  0  0  0  0
   -1.4697  -11.6971   -8.9208 C   0  0  0  0  0
   -0.6482  -11.1380   -9.9485 O   0  0  0  0  0
    2.8313   -0.1274    0.9337 H   0  0  0  0  0
    2.9463   -0.2184    2.6969 H   0  0  0  0  0
    1.6071    0.6584    1.9406 H   0  0  0  0  0
    2.1044   -2.3729    1.7828 H   0  0  0  0  0
    0.3240   -0.6881    3.5502 H   0  0  0  0  0
    1.1691   -2.2057    3.9166 H   0  0  0  0  0
   -0.3812   -3.4863    2.5772 H   0  0  0  0  0
   -1.4476   -2.3093    3.3778 H   0  0  0  0  0
   -1.5257   -2.4195    0.7117 H   0  0  0  0  0
   -1.4005   -0.8345    1.4708 H   0  0  0  0  0
   -0.0528   -2.4943   -1.0362 H   0  0  0  0  0
    0.7876   -3.5106    0.1282 H   0  0  0  0  0
    2.9349   -2.2276   -0.3852 H   0  0  0  0  0
    2.0427   -1.2137   -1.5060 H   0  0  0  0  0
    1.3118   -2.1033   -3.6900 H   0  0  0  0  0
    1.5065   -3.8420   -5.3920 H   0  0  0  0  0
    3.5459   -6.3780   -2.5522 H   0  0  0  0  0
    3.3000   -4.6534   -0.8441 H   0  0  0  0  0
    2.2397   -7.9661   -3.7344 H   0  0  0  0  0
    2.3559   -9.7534   -5.3988 H   0  0  0  0  0
    3.0660   -6.8311   -8.4997 H   0  0  0  0  0
    3.0108   -5.0427   -6.8241 H   0  0  0  0  0
    0.5523   -9.0794   -8.8588 H   0  0  0  0  0
    0.5587  -10.3082   -7.5955 H   0  0  0  0  0
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    1.1070  -13.1102  -10.2336 H   0  0  0  0  0
    0.7951  -14.1707   -8.0547 H   0  0  0  0  0
    0.6691  -12.6072   -7.2577 H   0  0  0  0  0
   -1.2132  -13.7846   -9.3445 H   0  0  0  0  0
   -1.5997  -13.4461   -7.6556 H   0  0  0  0  0
   -2.4927  -11.7434   -9.3088 H   0  0  0  0  0
   -1.4917  -11.0223   -8.0588 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  6  1  0  0  0
  2  3  1  0  0  0
  2 34  1  0  0  0
  3  4  1  0  0  0
  3 35  1  0  0  0
  3 36  1  0  0  0
  4  5  1  0  0  0
  4 37  1  0  0  0
  4 38  1  0  0  0
  5  6  1  0  0  0
  5 39  1  0  0  0
  5 40  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7 41  1  0  0  0
  7 42  1  0  0  0
  8  9  1  0  0  0
  8 43  1  0  0  0
  8 44  1  0  0  0
  9 10  2  0  0  0
  9 14  1  0  0  0
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 21 24  1  0  0  0
 21 23  2  0  0  0
 21 22  2  0  0  0
 24 25  1  0  0  0
 24 53  1  0  0  0
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 25 30  1  0  0  0
 25 26  1  0  0  0
 25 55  1  0  0  0
 26 27  1  0  0  0
 26 56  1  0  0  0
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 27 28  1  0  0  0
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 28 29  1  0  0  0
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 29 62  1  0  0  0
 29 63  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1934527

>  <PubChem CID>
24897683

>  <Formula>
C25H33NO3S

>  <Molecular Weight>
427.603000

>  <IUPAC Name>
(2R)-2-methyl-1-[2-[4-[4-(oxan-2-ylmethylsulfonyl)phenyl]phenyl]ethyl]pyrrolidine

>  <XlogP>
4.8

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC1CCCN1CCC2=CC=C(C=C2)C3=CC=C(C=C3)S(=O)(=O)CC4CCCCO4

>  <Isomeric SMILES>
C[C@@H]1CCCN1CCC2=CC=C(C=C2)C3=CC=C(C=C3)S(=O)(=O)CC4CCCCO4

>  <InChI Std. ID>
InChI=1S/C25H33NO3S/c1-20-5-4-16-26(20)17-15-21-7-9-22(10-8-21)23-11-13-25(14-12-23)30(27,28)19-24-6-2-3-18-29-24/h7-14,20,24H,2-6,15-19H2,1H3/t20-,24?/m1/s1

>  <InChI Key>
AHDCQPKUMADGLJ-CGHJUBPDSA-N

