
 CHEMBL44663

 83 85  0  0  0  0  0  0  0  0999 V2000
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    1.3384    5.5560    3.5909 H   0  0  0  0  0
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    0.7576    9.8182    3.5345 H   0  0  0  0  0
   -0.7105    4.1428    4.0305 H   0  0  0  0  0
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    1.1220    3.5504    5.1735 H   0  0  0  0  0
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    1.5245    5.0952    7.8086 H   0  0  0  0  0
    1.8639    5.7549    6.2216 H   0  0  0  0  0
    3.5187    3.8961    5.8109 H   0  0  0  0  0
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    4.3313    6.0471    6.7865 H   0  0  0  0  0
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    3.9997    5.4317    8.4185 H   0  0  0  0  0
   -3.3013    4.4686    6.4922 H   0  0  0  0  0
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    5.8317   11.0323    2.0543 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL44663

>  <PubChem CID>
44292917

>  <Formula>
C32H45N3O3

>  <Molecular Weight>
519.730000

>  <IUPAC Name>
N-butyl-N-[[3-[4-[[(2S,5S)-4-hexyl-1,5-dimethyl-3,6-dioxopiperazin-2-yl]methyl]phenyl]phenyl]methyl]acetamide

>  <XlogP>
6.0

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CCCCCCN1C(C(=O)N(C(C1=O)CC2=CC=C(C=C2)C3=CC(=CC=C3)CN(CCCC)C(=O)C)C)C

>  <Isomeric SMILES>
CCCCCCN1[C@H](C(=O)N([C@H](C1=O)CC2=CC=C(C=C2)C3=CC(=CC=C3)CN(CCCC)C(=O)C)C)C

>  <InChI Std. ID>
InChI=1S/C32H45N3O3/c1-6-8-10-11-20-35-24(3)31(37)33(5)30(32(35)38)22-26-15-17-28(18-16-26)29-14-12-13-27(21-29)23-34(25(4)36)19-9-7-2/h12-18,21,24,30H,6-11,19-20,22-23H2,1-5H3/t24-,30-/m0/s1

>  <InChI Key>
PTCPMRBSNDARHS-NGQVCNFZSA-N

