
 CHEMBL47059

 89 91  0  0  0  0  0  0  0  0999 V2000
   18.2961    1.1092    1.5266 C   0  0  0  0  0
   17.8728    2.2956    0.6758 C   0  0  0  0  0
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   10.7194    7.0517   -1.4366 N   0  0  0  0  0
    9.7993    6.5192   -2.4477 C   0  0  0  0  0
    8.5097    7.3470   -2.6003 C   0  0  0  0  0
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    8.7052    7.8044   -0.1707 C   0  0  0  0  0
   10.2428    7.6232   -0.2610 C   0  0  0  0  0
   10.9911    7.8558    0.6890 O   0  0  0  0  0
    8.4307    8.8434    0.9543 C   0  0  0  0  0
    7.0437    8.8502    1.5621 C   0  0  0  0  0
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    4.4729    8.9155    2.7472 C   0  0  0  0  0
    5.0147   10.0567    2.1401 C   0  0  0  0  0
    6.2876   10.0294    1.5675 C   0  0  0  0  0
    3.1318    8.9612    3.3405 C   0  0  0  0  0
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   19.3726    0.9372    1.4273 H   0  0  0  0  0
   17.7764    0.1976    1.2148 H   0  0  0  0  0
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   16.2050    3.5519   -1.1183 H   0  0  0  0  0
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   13.8890    3.1576   -0.2413 H   0  0  0  0  0
   14.2959    5.0261   -1.8640 H   0  0  0  0  0
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   12.3114    5.6999    0.3658 H   0  0  0  0  0
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   12.4003    6.5763   -2.5899 H   0  0  0  0  0
   12.7048    7.6152   -1.1983 H   0  0  0  0  0
   10.3113    6.6340   -3.4123 H   0  0  0  0  0
    8.2943    6.8263    0.1088 H   0  0  0  0  0
    8.6795    9.8444    0.5764 H   0  0  0  0  0
    9.1060    8.6811    1.8048 H   0  0  0  0  0
    7.0960    6.7937    2.2437 H   0  0  0  0  0
    4.8587    6.8483    3.2484 H   0  0  0  0  0
    4.4472   10.9856    2.1228 H   0  0  0  0  0
    6.6804   10.9414    1.1222 H   0  0  0  0  0
    3.8176    8.6728    5.3626 H   0  0  0  0  0
   -0.4332    9.2246    4.8875 H   0  0  0  0  0
   -0.1315    9.4326    2.4569 H   0  0  0  0  0
    2.1168    9.2803    1.4569 H   0  0  0  0  0
    2.1981    8.1105    7.2212 H   0  0  0  0  0
    0.5061    8.4539    7.0271 H   0  0  0  0  0
    3.7403    9.6483    7.7381 H   0  0  0  0  0
    3.1302   10.8773    8.8342 H   0  0  0  0  0
    2.9653   12.5253    6.9549 H   0  0  0  0  0
    3.5499   11.3182    5.8268 H   0  0  0  0  0
    5.6862   11.1238    7.1473 H   0  0  0  0  0
    5.0960   12.3623    8.2576 H   0  0  0  0  0
    5.5813   12.7559    5.2574 H   0  0  0  0  0
    6.6137   13.3420    6.5728 H   0  0  0  0  0
    4.9823   14.0031    6.3699 H   0  0  0  0  0
   -0.9492    9.5799    8.1263 H   0  0  0  0  0
   -0.9358   10.5683    6.6211 H   0  0  0  0  0
   -1.4026   11.2832    8.1656 H   0  0  0  0  0
    6.9460    9.8062   -1.1458 H   0  0  0  0  0
    6.1022    8.2121   -1.1008 H   0  0  0  0  0
    6.5616    8.9635   -2.6385 H   0  0  0  0  0
    9.0902    4.8549   -1.2307 H   0  0  0  0  0
   10.3302    4.4191   -2.4178 H   0  0  0  0  0
    8.6804    4.7239   -2.9484 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL47059

>  <PubChem CID>
44292938

>  <Formula>
C34H49N3O3

>  <Molecular Weight>
547.784000

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

>  <XlogP>
7.0

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CCCCCCCCN1C(C(=O)N(C(C1=O)CC2=CC=C(C=C2)C3=CC(=CC=C3)CN(CCCC)C(=O)C)C)C

>  <Isomeric SMILES>
CCCCCCCCN1[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/C34H49N3O3/c1-6-8-10-11-12-13-22-37-26(3)33(39)35(5)32(34(37)40)24-28-17-19-30(20-18-28)31-16-14-15-29(23-31)25-36(27(4)38)21-9-7-2/h14-20,23,26,32H,6-13,21-22,24-25H2,1-5H3/t26-,32-/m0/s1

>  <InChI Key>
DDUJXQGQQJZZBB-IEWVHIKDSA-N

