
 CHEMBL45782

 72 74  0  0  0  0  0  0  0  0999 V2000
    1.5688   -0.6174   -0.7648 C   0  0  0  0  0
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    9.0515    8.8957    2.0341 H   0  0  0  0  0
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    5.8794   11.7980    0.0419 H   0  0  0  0  0
    9.7440   13.6906   -0.2372 H   0  0  0  0  0
   10.8136   11.6265    0.5219 H   0  0  0  0  0
    8.3663   14.4083   -2.3565 H   0  0  0  0  0
    5.3277   17.4074   -1.8745 H   0  0  0  0  0
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   12.5701    8.8021   -1.5776 H   0  0  0  0  0
  1  2  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL45782

>  <PubChem CID>
44293299

>  <Formula>
C28H38N2O4

>  <Molecular Weight>
466.622000

>  <IUPAC Name>
(3S)-3-[[4-(3,5-dimethoxyphenyl)phenyl]methyl]-4-methyl-1-octylpiperazine-2,5-dione

>  <XlogP>
6.0

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CCCCCCCCN1CC(=O)N(C(C1=O)CC2=CC=C(C=C2)C3=CC(=CC(=C3)OC)OC)C

>  <Isomeric SMILES>
CCCCCCCCN1CC(=O)N([C@H](C1=O)CC2=CC=C(C=C2)C3=CC(=CC(=C3)OC)OC)C

>  <InChI Std. ID>
InChI=1S/C28H38N2O4/c1-5-6-7-8-9-10-15-30-20-27(31)29(2)26(28(30)32)16-21-11-13-22(14-12-21)23-17-24(33-3)19-25(18-23)34-4/h11-14,17-19,26H,5-10,15-16,20H2,1-4H3/t26-/m0/s1

>  <InChI Key>
HMHDUVBHKYXXJW-SANMLTNESA-N

