
 CHEMBL412746

 66 70  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL412746

>  <PubChem CID>
44448361

>  <Formula>
C28H34N2OS

>  <Molecular Weight>
446.653000

>  <IUPAC Name>
3-(5-methyl-1-benzothiophen-3-yl)-1-[(2R,3R)-3-phenyl-2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]propan-1-one

>  <XlogP>
5.8

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CC1=CC2=C(C=C1)SC=C2CCC(=O)N3CCCC(C3CN4CCCC4)C5=CC=CC=C5

>  <Isomeric SMILES>
CC1=CC2=C(C=C1)SC=C2CCC(=O)N3CCC[C@@H]([C@@H]3CN4CCCC4)C5=CC=CC=C5

>  <InChI Std. ID>
InChI=1S/C28H34N2OS/c1-21-11-13-27-25(18-21)23(20-32-27)12-14-28(31)30-17-7-10-24(22-8-3-2-4-9-22)26(30)19-29-15-5-6-16-29/h2-4,8-9,11,13,18,20,24,26H,5-7,10,12,14-17,19H2,1H3/t24-,26+/m1/s1

>  <InChI Key>
AOOWQPDVZRRXBK-RSXGOPAZSA-N

