
 CHEMBL341267

 57 61  0  0  0  0  0  0  0  0999 V2000
    2.2998    1.2133   -3.4517 C   0  0  0  0  0
    2.2188    0.7408   -1.9868 C   0  0  0  0  0
    2.8084   -0.6946   -1.8352 C   0  0  0  0  0
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    3.2516    1.3481   -0.9861 C   0  0  0  0  0
    3.0416    0.3773    0.1914 C   0  0  0  0  0
    3.1443    0.6646    1.3753 O   0  0  0  0  0
    2.7046   -1.0011   -0.3297 C   0  0  0  0  0
    3.1248    2.7740   -0.4713 C   0  0  0  0  0
    3.4943    4.0835   -1.6244 S   0  0  0  0  0
    4.8949    4.0173   -1.9734 O   0  0  0  0  0
    2.4646    4.1069   -2.6386 O   0  0  0  0  0
    3.2714    5.4675   -0.6779 N   0  0  0  0  0
    4.3870    5.9049    0.1888 C   0  0  0  0  0
    3.9624    7.0662    1.0839 C   0  0  0  0  0
    2.7590    6.6948    1.9704 C   0  0  0  0  0
    1.7849    5.7280    1.2690 C   0  0  0  0  0
    1.9031    5.8245   -0.2450 C   0  0  0  0  0
    2.0283    7.9641    2.4147 C   0  0  0  0  0
    2.0071    8.1253    3.7464 C   0  0  0  0  0
    2.7209    7.0101    4.3378 C   0  0  0  0  0
    2.9657    6.7419    5.6735 C   0  0  0  0  0
    3.6950    5.5948    5.9954 C   0  0  0  0  0
    4.1614    4.7381    4.9869 C   0  0  0  0  0
    3.9028    5.0124    3.6419 C   0  0  0  0  0
    3.1810    6.1556    3.3256 C   0  0  0  0  0
    0.7457    0.8686   -1.5514 C   0  0  0  0  0
    3.3012    1.5230   -3.7603 H   0  0  0  0  0
    1.6319    2.0589   -3.6402 H   0  0  0  0  0
    1.9763    0.4137   -4.1286 H   0  0  0  0  0
    2.3384   -1.4613   -2.4567 H   0  0  0  0  0
    4.9427   -1.2770   -1.7510 H   0  0  0  0  0
    4.4753   -0.4617   -3.2465 H   0  0  0  0  0
    5.0275    1.5560   -2.3029 H   0  0  0  0  0
    5.3768    0.7932   -0.7459 H   0  0  0  0  0
    1.6942   -1.2882   -0.0310 H   0  0  0  0  0
    3.4346   -1.7415    0.0051 H   0  0  0  0  0
    3.8092    2.9236    0.3717 H   0  0  0  0  0
    2.1070    2.9454   -0.1060 H   0  0  0  0  0
    5.2109    6.2431   -0.4492 H   0  0  0  0  0
    4.7504    5.0688    0.7893 H   0  0  0  0  0
    3.7032    7.9158    0.4357 H   0  0  0  0  0
    4.8185    7.3947    1.6872 H   0  0  0  0  0
    0.7465    5.9253    1.5658 H   0  0  0  0  0
    1.9873    4.6915    1.5666 H   0  0  0  0  0
    1.1580    5.1666   -0.7056 H   0  0  0  0  0
    1.6760    6.8386   -0.5958 H   0  0  0  0  0
    1.5690    8.6541    1.7186 H   0  0  0  0  0
    1.5524    8.9286    4.3032 H   0  0  0  0  0
    2.6034    7.4018    6.4543 H   0  0  0  0  0
    3.9027    5.3608    7.0367 H   0  0  0  0  0
    4.7262    3.8481    5.2557 H   0  0  0  0  0
    4.2589    4.3301    2.8783 H   0  0  0  0  0
    0.5635    0.5954   -0.5085 H   0  0  0  0  0
    0.1066    0.2300   -2.1718 H   0  0  0  0  0
    0.3970    1.9016   -1.6641 H   0  0  0  0  0
  1  2  1  0  0  0
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  1 30  1  0  0  0
  1 31  1  0  0  0
  2  6  1  0  0  0
  2  3  1  0  0  0
  2 28  1  0  0  0
  3  4  1  0  0  0
  3  9  1  0  0  0
  3 32  1  0  0  0
  4  5  1  0  0  0
  4 33  1  0  0  0
  4 34  1  0  0  0
  5  6  1  0  0  0
  5 35  1  0  0  0
  5 36  1  0  0  0
  6  7  1  0  0  0
  6 10  1  0  0  0
  7  9  1  0  0  0
  7  8  2  0  0  0
  9 37  1  0  0  0
  9 38  1  0  0  0
 10 11  1  0  0  0
 10 39  1  0  0  0
 10 40  1  0  0  0
 11 14  1  0  0  0
 11 13  2  0  0  0
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 14 15  1  0  0  0
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 15 16  1  0  0  0
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 16 17  1  0  0  0
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 16 44  1  0  0  0
 17 20  1  0  0  0
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 28 57  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL341267

>  <PubChem CID>
44351226

>  <Formula>
C23H29NO3S

>  <Molecular Weight>
399.549000

>  <IUPAC Name>
(4R)-7,7-dimethyl-4-(spiro[indene-1,4'-piperidine]-1'-ylsulfonylmethyl)bicyclo[2.2.1]heptan-3-one

>  <XlogP>
3.7

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC1(C2CCC1(C(=O)C2)CS(=O)(=O)N3CCC4(CC3)C=CC5=CC=CC=C45)C

>  <Isomeric SMILES>
CC1(C2CC[C@@]1(C(=O)C2)CS(=O)(=O)N3CCC4(CC3)C=CC5=CC=CC=C45)C

>  <InChI Std. ID>
InChI=1S/C23H29NO3S/c1-21(2)18-8-10-23(21,20(25)15-18)16-28(26,27)24-13-11-22(12-14-24)9-7-17-5-3-4-6-19(17)22/h3-7,9,18H,8,10-16H2,1-2H3/t18?,23-/m0/s1

>  <InChI Key>
AAIYKQCKJSUOEL-IMMUGOHXSA-N

