
 CHEMBL420144

 57 61  0  0  0  0  0  0  0  0999 V2000
    2.0008    1.6812   -3.5988 C   0  0  0  0  0
    2.0399    0.9842   -2.2236 C   0  0  0  0  0
    2.5440   -0.4847   -2.3621 C   0  0  0  0  0
    4.0137   -0.3008   -2.8224 C   0  0  0  0  0
    4.4815    0.9503   -2.0410 C   0  0  0  0  0
    3.2100    1.3670   -1.2682 C   0  0  0  0  0
    3.0738    0.2279   -0.2384 C   0  0  0  0  0
    3.3457    0.3103    0.9509 O   0  0  0  0  0
    2.5760   -1.0241   -0.9197 C   0  0  0  0  0
    3.2301    2.6775   -0.5076 C   0  0  0  0  0
    3.4109    4.1775   -1.4443 S   0  0  0  0  0
    4.6858    4.1591   -2.1246 O   0  0  0  0  0
    2.1752    4.4215   -2.1536 O   0  0  0  0  0
    3.5016    5.3381   -0.2066 N   0  0  0  0  0
    4.8173    5.5441    0.4431 C   0  0  0  0  0
    4.6871    6.3899    1.7068 C   0  0  0  0  0
    3.7193    5.7568    2.7254 C   0  0  0  0  0
    2.5473    5.0240    2.0466 C   0  0  0  0  0
    2.3041    5.5555    0.6400 C   0  0  0  0  0
    3.1908    6.8300    3.6797 C   0  0  0  0  0
    3.5089    6.6024    4.9628 C   0  0  0  0  0
    4.2876    5.3803    5.0150 C   0  0  0  0  0
    4.8459    4.7503    6.1140 C   0  0  0  0  0
    5.5687    3.5735    5.9062 C   0  0  0  0  0
    5.7159    3.0448    4.6150 C   0  0  0  0  0
    5.1428    3.6837    3.5122 C   0  0  0  0  0
    4.4312    4.8576    3.7215 C   0  0  0  0  0
    0.6345    1.1198   -1.6065 C   0  0  0  0  0
    2.9852    1.9570   -3.9842 H   0  0  0  0  0
    1.4043    2.5971   -3.5734 H   0  0  0  0  0
    1.5263    1.0280   -4.3408 H   0  0  0  0  0
    1.9616   -1.1177   -3.0363 H   0  0  0  0  0
    4.6350   -1.1742   -2.5981 H   0  0  0  0  0
    4.0714   -0.1236   -3.9017 H   0  0  0  0  0
    4.8326    1.7141   -2.7387 H   0  0  0  0  0
    5.3135    0.7009   -1.3720 H   0  0  0  0  0
    1.5842   -1.2917   -0.5498 H   0  0  0  0  0
    3.2777   -1.8510   -0.7890 H   0  0  0  0  0
    4.0637    2.6689    0.2033 H   0  0  0  0  0
    2.3022    2.7763    0.0653 H   0  0  0  0  0
    5.4707    6.0694   -0.2634 H   0  0  0  0  0
    5.2842    4.5840    0.6744 H   0  0  0  0  0
    4.3240    7.3852    1.4132 H   0  0  0  0  0
    5.6812    6.5469    2.1452 H   0  0  0  0  0
    1.6240    5.1169    2.6332 H   0  0  0  0  0
    2.7507    3.9483    1.9886 H   0  0  0  0  0
    1.4247    5.0639    0.2121 H   0  0  0  0  0
    2.0752    6.6275    0.6560 H   0  0  0  0  0
    2.6062    7.6778    3.3466 H   0  0  0  0  0
    3.2462    7.2007    5.8201 H   0  0  0  0  0
    4.7291    5.1561    7.1131 H   0  0  0  0  0
    6.0195    3.0594    6.7516 H   0  0  0  0  0
    6.2784    2.1246    4.4719 H   0  0  0  0  0
    5.2562    3.2500    2.5253 H   0  0  0  0  0
    0.5500    0.7072   -0.5974 H   0  0  0  0  0
   -0.1090    0.6123   -2.2313 H   0  0  0  0  0
    0.3443    2.1740   -1.5317 H   0  0  0  0  0
  1  2  1  0  0  0
  1 29  1  0  0  0
  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
 11 12  2  0  0  0
 14 15  1  0  0  0
 14 19  1  0  0  0
 15 16  1  0  0  0
 15 41  1  0  0  0
 15 42  1  0  0  0
 16 17  1  0  0  0
 16 43  1  0  0  0
 16 44  1  0  0  0
 17 20  1  0  0  0
 17 27  1  0  0  0
 17 18  1  0  0  0
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 18 45  1  0  0  0
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 20 21  2  0  0  0
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 21 22  1  0  0  0
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 22 23  2  0  0  0
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 23 24  1  0  0  0
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 24 25  2  0  0  0
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 28 56  1  0  0  0
 28 57  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL420144

>  <PubChem CID>
10069537

>  <Formula>
C23H29NO3S

>  <Molecular Weight>
399.549000

>  <IUPAC Name>
(1R,4S)-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([C@@H]2CC[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-/m1/s1

>  <InChI Key>
AAIYKQCKJSUOEL-WZONZLPQSA-N

