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M  END

>  <Chemical Name>
MLS001242636

>  <PubChem CID>
24792594

>  <Formula>
C31H51N3

>  <Molecular Weight>
465.770000

>  <IUPAC Name>
(2S)-2-N-[(2S)-2-[2-(1-adamantyl)ethylamino]-3-phenylpropyl]-3-cyclohexyl-1-N-methylpropane-1,2-diamine

>  <XlogP>
7.9

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CNCC(CC1CCCCC1)NCC(CC2=CC=CC=C2)NCCC34CC5CC(C3)CC(C5)C4

>  <Isomeric SMILES>
CNC[C@H](CC1CCCCC1)NC[C@H](CC2=CC=CC=C2)NCCC34CC5CC(C3)CC(C5)C4

>  <InChI Std. ID>
InChI=1S/C31H51N3/c1-32-22-29(17-24-8-4-2-5-9-24)34-23-30(18-25-10-6-3-7-11-25)33-13-12-31-19-26-14-27(20-31)16-28(15-26)21-31/h3,6-7,10-11,24,26-30,32-34H,2,4-5,8-9,12-23H2,1H3/t26?,27?,28?,29-,30-,31?/m0/s1

>  <InChI Key>
GQKCBYFGTYNZCM-XGGBRTKESA-N

