
 CHEMBL131477

 93 98  0  0  0  0  0  0  0  0999 V2000
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   -0.2108   -1.8505   -0.1756 H   0  0  0  0  0
   -0.0299   -0.4084    0.8318 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL131477

>  <PubChem CID>
44352185

>  <Formula>
C33H47N5O6S2

>  <Molecular Weight>
673.888000

>  <IUPAC Name>
N-[(1R,3S,4S)-7,7-dimethyl-4-(spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylsulfonylmethyl)-3-bicyclo[2.2.1]heptanyl]-2-[[2-(1H-imidazol-5-yl)acetyl]amino]-4-methylsulfonylbutanamide

>  <XlogP>
3.0

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CC1(C2CCC1(C(C2)NC(=O)C(CCS(=O)(=O)C)NC(=O)CC3=CN=CN3)CS(=O)(=O)N4CCC5(CCC6=CC=CC=C65)CC4)C

>  <Isomeric SMILES>
CC1([C@@H]2CC[C@]1([C@H](C2)NC(=O)C(CCS(=O)(=O)C)NC(=O)CC3=CN=CN3)CS(=O)(=O)N4CCC5(CCC6=CC=CC=C65)CC4)C

>  <InChI Std. ID>
InChI=1S/C33H47N5O6S2/c1-31(2)24-9-12-33(31,21-46(43,44)38-15-13-32(14-16-38)11-8-23-6-4-5-7-26(23)32)28(18-24)37-30(40)27(10-17-45(3,41)42)36-29(39)19-25-20-34-22-35-25/h4-7,20,22,24,27-28H,8-19,21H2,1-3H3,(H,34,35)(H,36,39)(H,37,40)/t24-,27?,28+,33-/m1/s1

>  <InChI Key>
CCTOAPPCWGJDKF-PKCCXPMWSA-N

