
 CHEMBL339151

 69 73  0  0  0  0  0  0  0  0999 V2000
    1.0818    3.4409   -3.6036 C   0  0  0  0  0
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    0.2718    2.7952   -3.2543 H   0  0  0  0  0
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    7.1627    4.3235   -5.9025 H   0  0  0  0  0
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    5.4870    3.7358   -1.0305 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL339151

>  <PubChem CID>
44352497

>  <Formula>
C26H36N2O4S

>  <Molecular Weight>
472.644000

>  <IUPAC Name>
N-[[(1R,3R,4S)-3-hydroxy-7,7-dimethyl-4-(spiro[indene-1,4'-piperidine]-1'-ylsulfonylmethyl)-3-bicyclo[2.2.1]heptanyl]methyl]acetamide

>  <XlogP>
3.2

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC(=O)NCC1(CC2CCC1(C2(C)C)CS(=O)(=O)N3CCC4(CC3)C=CC5=CC=CC=C45)O

>  <Isomeric SMILES>
CC(=O)NC[C@]1(C[C@H]2CC[C@@]1(C2(C)C)CS(=O)(=O)N3CCC4(CC3)C=CC5=CC=CC=C45)O

>  <InChI Std. ID>
InChI=1S/C26H36N2O4S/c1-19(29)27-17-26(30)16-21-9-11-25(26,23(21,2)3)18-33(31,32)28-14-12-24(13-15-28)10-8-20-6-4-5-7-22(20)24/h4-8,10,21,30H,9,11-18H2,1-3H3,(H,27,29)/t21-,25+,26+/m1/s1

>  <InChI Key>
CDXCUUGKLYZBPY-NYMACZPPSA-N

