
 CHEMBL2113004

 91 96  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL2113004

>  <PubChem CID>
24848934

>  <Formula>
C34H46ClN5O4S

>  <Molecular Weight>
656.283000

>  <IUPAC Name>
N-[(2R)-3-(4-chlorophenyl)-1-[4-[2-[cyclopropylmethyl(methylsulfonyl)amino]phenyl]piperazin-1-yl]-1-oxopropan-2-yl]-1-cyclohexylazetidine-3-carboxamide

>  <XlogP>
4.8

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CS(=O)(=O)N(CC1CC1)C2=CC=CC=C2N3CCN(CC3)C(=O)C(CC4=CC=C(C=C4)Cl)NC(=O)C5CN(C5)C6CCCCC6

>  <Isomeric SMILES>
CS(=O)(=O)N(CC1CC1)C2=CC=CC=C2N3CCN(CC3)C(=O)[C@@H](CC4=CC=C(C=C4)Cl)NC(=O)C5CN(C5)C6CCCCC6

>  <InChI Std. ID>
InChI=1S/C34H46ClN5O4S/c1-45(43,44)40(22-26-11-12-26)32-10-6-5-9-31(32)37-17-19-38(20-18-37)34(42)30(21-25-13-15-28(35)16-14-25)36-33(41)27-23-39(24-27)29-7-3-2-4-8-29/h5-6,9-10,13-16,26-27,29-30H,2-4,7-8,11-12,17-24H2,1H3,(H,36,41)/t30-/m1/s1

>  <InChI Key>
AKSYORBMAMSWCJ-SSEXGKCCSA-N

