
 CHEMBL165035

 81 85  0  0  0  0  0  0  0  0999 V2000
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    9.1781    4.3936    5.9323 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL165035

>  <PubChem CID>
44378764

>  <Formula>
C33H41N3O3S

>  <Molecular Weight>
559.769000

>  <IUPAC Name>
[4-[(3R)-3-methyl-4-[(1S)-1-[4-(3-methylphenyl)sulfonylphenyl]ethyl]piperazin-1-yl]piperidin-1-yl]-(2-methylphenyl)methanone

>  <XlogP>
5.6

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC1CN(CCN1C(C)C2=CC=C(C=C2)S(=O)(=O)C3=CC=CC(=C3)C)C4CCN(CC4)C(=O)C5=CC=CC=C5C

>  <Isomeric SMILES>
C[C@@H]1CN(CCN1[C@@H](C)C2=CC=C(C=C2)S(=O)(=O)C3=CC=CC(=C3)C)C4CCN(CC4)C(=O)C5=CC=CC=C5C

>  <InChI Std. ID>
InChI=1S/C33H41N3O3S/c1-24-8-7-10-31(22-24)40(38,39)30-14-12-28(13-15-30)27(4)36-21-20-35(23-26(36)3)29-16-18-34(19-17-29)33(37)32-11-6-5-9-25(32)2/h5-15,22,26-27,29H,16-21,23H2,1-4H3/t26-,27+/m1/s1

>  <InChI Key>
ATQAKLGDHJQRTO-SXOMAYOGSA-N

