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M  END

>  <Chemical Name>
MLS-0435540.0001

>  <PubChem CID>
17563969

>  <Formula>
C27H36N4O3S

>  <Molecular Weight>
496.670000

>  <IUPAC Name>
[4-(2-methylphenyl)piperazin-1-yl]-(5-piperidin-1-ylsulfonyl-2-pyrrolidin-1-ylphenyl)methanone

>  <XlogP>
3.9

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC1=CC=CC=C1N2CCN(CC2)C(=O)C3=C(C=CC(=C3)S(=O)(=O)N4CCCCC4)N5CCCC5

>  <Isomeric SMILES>
CC1=CC=CC=C1N2CCN(CC2)C(=O)C3=C(C=CC(=C3)S(=O)(=O)N4CCCCC4)N5CCCC5

>  <InChI Std. ID>
InChI=1S/C27H36N4O3S/c1-22-9-3-4-10-25(22)29-17-19-30(20-18-29)27(32)24-21-23(11-12-26(24)28-13-7-8-14-28)35(33,34)31-15-5-2-6-16-31/h3-4,9-12,21H,2,5-8,13-20H2,1H3

>  <InChI Key>
DVXLIZQMENMCFX-UHFFFAOYSA-N

