
 CHEMBL340531

 61 65  0  0  0  0  0  0  0  0999 V2000
    5.3411    2.4476    1.9094 C   0  0  0  0  0
    6.3018    2.4832    0.7042 C   0  0  0  0  0
    6.5204    1.0492    0.1332 C   0  0  0  0  0
    5.1211    0.6808   -0.4213 C   0  0  0  0  0
    4.5979    2.0201   -0.9926 C   0  0  0  0  0
    5.7335    3.0133   -0.6491 C   0  0  0  0  0
    6.8634    2.5426   -1.5860 C   0  0  0  0  0
    7.2308    3.1146   -2.6017 O   0  0  0  0  0
    7.4548    1.2502   -1.0731 C   0  0  0  0  0
    5.4948    4.4974   -0.8872 C   0  0  0  0  0
    4.1850    5.2576    0.0525 S   0  0  0  0  0
    2.9338    4.6080   -0.2948 O   0  0  0  0  0
    4.5931    5.4052    1.4288 O   0  0  0  0  0
    4.1278    6.8414   -0.6001 N   0  0  0  0  0
    2.8754    7.5675   -0.2276 C   0  0  0  0  0
    2.7315    8.8029   -1.1067 C   0  0  0  0  0
    3.9573    9.7285   -1.0244 C   0  0  0  0  0
    5.2682    8.9424   -1.1921 C   0  0  0  0  0
    5.3157    7.6968   -0.3092 C   0  0  0  0  0
    3.9500   10.5644    0.2582 C   0  0  0  0  0
    3.8279   11.8820    0.0268 C   0  0  0  0  0
    3.7455   12.0768   -1.4088 C   0  0  0  0  0
    3.8429   10.8378   -2.0509 C   0  0  0  0  0
    3.8046   10.7483   -3.4356 C   0  0  0  0  0
    3.6334   11.9171   -4.1800 C   0  0  0  0  0
    3.5385   13.1604   -3.5331 C   0  0  0  0  0
    3.5960   13.2449   -2.1351 C   0  0  0  0  0
    3.6222   11.7430   -5.5379 O   0  0  0  0  0
    2.7652   12.6265   -6.2523 C   0  0  0  0  0
    7.5925    3.1822    1.1746 C   0  0  0  0  0
    4.2985    2.2620    1.6410 H   0  0  0  0  0
    5.3619    3.3836    2.4730 H   0  0  0  0  0
    5.6462    1.6635    2.6126 H   0  0  0  0  0
    6.9028    0.3151    0.8471 H   0  0  0  0  0
    5.1657   -0.0983   -1.1896 H   0  0  0  0  0
    4.4620    0.3188    0.3752 H   0  0  0  0  0
    3.6452    2.2685   -0.5204 H   0  0  0  0  0
    4.4254    1.9403   -2.0722 H   0  0  0  0  0
    8.4950    1.3979   -0.7746 H   0  0  0  0  0
    7.3714    0.4526   -1.8145 H   0  0  0  0  0
    5.2403    4.6693   -1.9405 H   0  0  0  0  0
    6.4135    5.0500   -0.6719 H   0  0  0  0  0
    2.8969    7.8386    0.8345 H   0  0  0  0  0
    1.9996    6.9324   -0.3961 H   0  0  0  0  0
    1.8149    9.3401   -0.8277 H   0  0  0  0  0
    2.5859    8.4696   -2.1431 H   0  0  0  0  0
    6.1370    9.5765   -0.9667 H   0  0  0  0  0
    5.3833    8.6271   -2.2371 H   0  0  0  0  0
    6.2402    7.1614   -0.5415 H   0  0  0  0  0
    5.3408    7.9685    0.7508 H   0  0  0  0  0
    4.0316   10.1386    1.2497 H   0  0  0  0  0
    3.7955   12.6757    0.7559 H   0  0  0  0  0
    3.8864    9.7896   -3.9380 H   0  0  0  0  0
    3.4425   14.0806   -4.1001 H   0  0  0  0  0
    3.5273   14.2077   -1.6397 H   0  0  0  0  0
    2.7265   12.2823   -7.2905 H   0  0  0  0  0
    3.1581   13.6473   -6.2594 H   0  0  0  0  0
    1.7463   12.5986   -5.8511 H   0  0  0  0  0
    8.3235    3.3471    0.3781 H   0  0  0  0  0
    8.0854    2.5918    1.9549 H   0  0  0  0  0
    7.3685    4.1702    1.5930 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 30  1  0  0  0
  3  4  1  0  0  0
  3  9  1  0  0  0
  3 34  1  0  0  0
  4  5  1  0  0  0
  4 35  1  0  0  0
  4 36  1  0  0  0
  5  6  1  0  0  0
  5 37  1  0  0  0
  5 38  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 39  1  0  0  0
  9 40  1  0  0  0
 10 11  1  0  0  0
 10 41  1  0  0  0
 10 42  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
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 16 17  1  0  0  0
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 20 21  2  0  0  0
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 26 27  2  0  0  0
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 27 55  1  0  0  0
 28 29  1  0  0  0
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 30 59  1  0  0  0
 30 60  1  0  0  0
 30 61  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL340531

>  <PubChem CID>
44351230

>  <Formula>
C24H31NO4S

>  <Molecular Weight>
429.575000

>  <IUPAC Name>
(4S)-4-[(6-methoxyspiro[indene-1,4'-piperidine]-1'-yl)sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-3-one

>  <XlogP>
3.7

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC1(C2CCC1(C(=O)C2)CS(=O)(=O)N3CCC4(CC3)C=CC5=C4C=C(C=C5)OC)C

>  <Isomeric SMILES>
CC1(C2CC[C@]1(C(=O)C2)CS(=O)(=O)N3CCC4(CC3)C=CC5=C4C=C(C=C5)OC)C

>  <InChI Std. ID>
InChI=1S/C24H31NO4S/c1-22(2)18-7-9-24(22,21(26)14-18)16-30(27,28)25-12-10-23(11-13-25)8-6-17-4-5-19(29-3)15-20(17)23/h4-6,8,15,18H,7,9-14,16H2,1-3H3/t18?,24-/m1/s1

>  <InChI Key>
BIFUGZDWTCNKGI-VCUSLETLSA-N

