
 CHEMBL126962

 57 61  0  0  0  0  0  0  0  0999 V2000
    2.8421    3.1505   -3.7586 C   0  0  0  0  0
    3.3064    2.0989   -2.7304 C   0  0  0  0  0
    4.4184    1.1881   -3.3332 C   0  0  0  0  0
    5.5900    2.1781   -3.5498 C   0  0  0  0  0
    5.5030    3.1105   -2.3196 C   0  0  0  0  0
    4.2409    2.5992   -1.5857 C   0  0  0  0  0
    4.7157    1.2362   -1.0482 C   0  0  0  0  0
    4.9841    0.9843    0.1175 O   0  0  0  0  0
    4.8145    0.2432   -2.1830 C   0  0  0  0  0
    3.7022    3.4210   -0.4279 C   0  0  0  0  0
    3.0998    5.0550   -0.8147 S   0  0  0  0  0
    4.2003    5.8422   -1.3228 O   0  0  0  0  0
    1.8475    4.9580   -1.5327 O   0  0  0  0  0
    2.7140    5.6636    0.7302 N   0  0  0  0  0
    2.5344    7.1431    0.7832 C   0  0  0  0  0
    2.6564    7.5967    2.2366 C   0  0  0  0  0
    1.7262    6.8232    3.1918 C   0  0  0  0  0
    1.7100    5.3090    2.9117 C   0  0  0  0  0
    1.5813    5.0014    1.4286 C   0  0  0  0  0
    0.3060    7.3936    3.1979 C   0  0  0  0  0
   -0.0760    7.8357    4.4078 C   0  0  0  0  0
    1.0279    7.6319    5.3284 C   0  0  0  0  0
    1.1138    7.9065    6.6818 C   0  0  0  0  0
    2.3090    7.6083    7.3451 C   0  0  0  0  0
    3.3950    7.0495    6.6527 C   0  0  0  0  0
    3.2991    6.7728    5.2892 C   0  0  0  0  0
    2.1066    7.0646    4.6400 C   0  0  0  0  0
    2.0548    1.3360   -2.2531 C   0  0  0  0  0
    2.7803    2.7087   -4.7597 H   0  0  0  0  0
    3.4991    4.0217   -3.8192 H   0  0  0  0  0
    1.8398    3.5258   -3.5308 H   0  0  0  0  0
    4.1394    0.6520   -4.2440 H   0  0  0  0  0
    6.5602    1.6744   -3.6114 H   0  0  0  0  0
    5.4563    2.7518   -4.4735 H   0  0  0  0  0
    5.4261    4.1483   -2.6502 H   0  0  0  0  0
    6.4057    3.0229   -1.7033 H   0  0  0  0  0
    4.0967   -0.5684   -2.0446 H   0  0  0  0  0
    5.8299   -0.1466   -2.2828 H   0  0  0  0  0
    4.4875    3.5646    0.3247 H   0  0  0  0  0
    2.8842    2.8728    0.0461 H   0  0  0  0  0
    1.5614    7.4232    0.3630 H   0  0  0  0  0
    3.3101    7.6503    0.2007 H   0  0  0  0  0
    2.4666    8.6771    2.2944 H   0  0  0  0  0
    3.7018    7.4572    2.5419 H   0  0  0  0  0
    0.8946    4.8146    3.4564 H   0  0  0  0  0
    2.6402    4.8504    3.2745 H   0  0  0  0  0
    1.6148    3.9175    1.3058 H   0  0  0  0  0
    0.6228    5.3496    1.0277 H   0  0  0  0  0
   -0.3276    7.4272    2.3216 H   0  0  0  0  0
   -1.0246    8.2714    4.6779 H   0  0  0  0  0
    0.2779    8.3374    7.2221 H   0  0  0  0  0
    2.3997    7.8101    8.4097 H   0  0  0  0  0
    4.3169    6.8248    7.1840 H   0  0  0  0  0
    4.1364    6.3322    4.7565 H   0  0  0  0  0
    2.2523    0.6100   -1.4594 H   0  0  0  0  0
    1.5967    0.7926   -3.0870 H   0  0  0  0  0
    1.3061    2.0289   -1.8524 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
 18 19  1  0  0  0
 18 45  1  0  0  0
 18 46  1  0  0  0
 19 47  1  0  0  0
 19 48  1  0  0  0
 20 21  2  0  0  0
 20 49  1  0  0  0
 21 22  1  0  0  0
 21 50  1  0  0  0
 22 23  2  0  0  0
 22 27  1  0  0  0
 23 24  1  0  0  0
 23 51  1  0  0  0
 24 25  2  0  0  0
 24 52  1  0  0  0
 25 26  1  0  0  0
 25 53  1  0  0  0
 26 27  2  0  0  0
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 28 55  1  0  0  0
 28 56  1  0  0  0
 28 57  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL126962

>  <PubChem CID>
44351086

>  <Formula>
C23H29NO3S

>  <Molecular Weight>
399.549000

>  <IUPAC Name>
(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(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-/m1/s1

>  <InChI Key>
AAIYKQCKJSUOEL-WBPHRXDCSA-N

