
 CHEMBL300634

 70 72  0  0  0  0  0  0  0  0999 V2000
   14.2784    0.8988   -1.2540 C   0  0  0  0  0
   13.7937    2.2445   -1.7702 C   0  0  0  0  0
   12.3632    2.5343   -1.3173 C   0  0  0  0  0
   11.8739    3.8855   -1.8416 C   0  0  0  0  0
   10.4455    4.1729   -1.3783 C   0  0  0  0  0
    9.9414    5.5144   -1.9155 C   0  0  0  0  0
    8.5920    5.8238   -1.4543 N   0  0  0  0  0
    7.4809    5.0623   -2.0158 C   0  0  0  0  0
    6.1679    5.8438   -1.9738 C   0  0  0  0  0
    5.2553    5.6052   -2.7614 O   0  0  0  0  0
    6.0581    6.7403   -0.9009 N   0  0  0  0  0
    6.9425    6.5075    0.2699 C   0  0  0  0  0
    8.4194    6.4336   -0.2097 C   0  0  0  0  0
    9.3707    6.7550    0.4999 O   0  0  0  0  0
    6.8437    7.5317    1.4301 C   0  0  0  0  0
    5.6273    7.3915    2.3247 C   0  0  0  0  0
    5.3155    6.1693    2.9284 C   0  0  0  0  0
    4.1771    6.0421    3.7292 C   0  0  0  0  0
    3.3289    7.1338    3.9705 C   0  0  0  0  0
    3.6727    8.3672    3.3987 C   0  0  0  0  0
    4.8112    8.4975    2.5933 C   0  0  0  0  0
    2.1111    6.9684    4.7829 C   0  0  0  0  0
    0.8628    7.3674    4.2980 C   0  0  0  0  0
   -0.2922    7.1370    5.0480 C   0  0  0  0  0
   -0.2494    6.4839    6.2943 C   0  0  0  0  0
    1.0010    6.0957    6.8038 C   0  0  0  0  0
    2.1600    6.3450    6.0443 C   0  0  0  0  0
    1.0436    5.4128    7.9915 O   0  0  0  0  0
    2.2670    5.4367    8.7171 C   0  0  0  0  0
   -1.4810    6.2718    6.8609 O   0  0  0  0  0
   -1.5518    6.0144    8.2545 C   0  0  0  0  0
   -1.4889    7.4975    4.4741 O   0  0  0  0  0
   -1.9576    8.7311    5.0180 C   0  0  0  0  0
    4.7732    7.3981   -0.7325 C   0  0  0  0  0
   15.3039    0.7120   -1.5872 H   0  0  0  0  0
   13.6469    0.0857   -1.6259 H   0  0  0  0  0
   14.2660    0.8708   -0.1599 H   0  0  0  0  0
   13.8465    2.2500   -2.8651 H   0  0  0  0  0
   14.4655    3.0317   -1.4086 H   0  0  0  0  0
   12.3166    2.5266   -0.2215 H   0  0  0  0  0
   11.6971    1.7393   -1.6741 H   0  0  0  0  0
   11.9134    3.8907   -2.9377 H   0  0  0  0  0
   12.5415    4.6811   -1.4892 H   0  0  0  0  0
   10.4061    4.1727   -0.2823 H   0  0  0  0  0
    9.7825    3.3671   -1.7159 H   0  0  0  0  0
    9.9345    5.5167   -3.0117 H   0  0  0  0  0
   10.6157    6.3176   -1.5952 H   0  0  0  0  0
    7.3619    4.1306   -1.4534 H   0  0  0  0  0
    7.7035    4.8419   -3.0650 H   0  0  0  0  0
    6.7059    5.5011    0.6384 H   0  0  0  0  0
    6.8969    8.5481    1.0173 H   0  0  0  0  0
    7.7092    7.4396    2.0996 H   0  0  0  0  0
    5.9457    5.2956    2.7835 H   0  0  0  0  0
    3.9453    5.0659    4.1514 H   0  0  0  0  0
    3.0543    9.2446    3.5781 H   0  0  0  0  0
    5.0440    9.4717    2.1685 H   0  0  0  0  0
    0.7694    7.8270    3.3177 H   0  0  0  0  0
    3.1318    6.0235    6.4087 H   0  0  0  0  0
    2.0677    5.0397    9.7166 H   0  0  0  0  0
    2.6439    6.4589    8.8322 H   0  0  0  0  0
    3.0144    4.7881    8.2483 H   0  0  0  0  0
   -2.5959    6.1408    8.5592 H   0  0  0  0  0
   -0.9574    6.7296    8.8316 H   0  0  0  0  0
   -1.2775    4.9788    8.4760 H   0  0  0  0  0
   -1.5894    9.5575    4.4031 H   0  0  0  0  0
   -1.6650    8.8931    6.0620 H   0  0  0  0  0
   -3.0510    8.7270    4.9690 H   0  0  0  0  0
    4.9213    8.3944   -0.3139 H   0  0  0  0  0
    4.1390    6.7863   -0.0860 H   0  0  0  0  0
    4.2680    7.5184   -1.6950 H   0  0  0  0  0
  1  2  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  2  3  1  0  0  0
  2 38  1  0  0  0
  2 39  1  0  0  0
  3  4  1  0  0  0
  3 40  1  0  0  0
  3 41  1  0  0  0
  4  5  1  0  0  0
  4 42  1  0  0  0
  4 43  1  0  0  0
  5  6  1  0  0  0
  5 44  1  0  0  0
  5 45  1  0  0  0
  6  7  1  0  0  0
  6 46  1  0  0  0
  6 47  1  0  0  0
  7 13  1  0  0  0
  7  8  1  0  0  0
  8  9  1  0  0  0
  8 48  1  0  0  0
  8 49  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 12  1  0  0  0
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 12 13  1  0  0  0
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 13 14  2  0  0  0
 15 16  1  0  0  0
 15 51  1  0  0  0
 15 52  1  0  0  0
 16 17  2  0  0  0
 16 21  1  0  0  0
 17 18  1  0  0  0
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 19 20  1  0  0  0
 19 22  1  0  0  0
 20 21  2  0  0  0
 20 55  1  0  0  0
 21 56  1  0  0  0
 22 27  1  0  0  0
 22 23  2  0  0  0
 23 24  1  0  0  0
 23 57  1  0  0  0
 24 25  2  0  0  0
 24 32  1  0  0  0
 25 26  1  0  0  0
 25 30  1  0  0  0
 26 27  2  0  0  0
 26 28  1  0  0  0
 27 58  1  0  0  0
 28 29  1  0  0  0
 29 59  1  0  0  0
 29 60  1  0  0  0
 29 61  1  0  0  0
 30 31  1  0  0  0
 31 62  1  0  0  0
 31 63  1  0  0  0
 31 64  1  0  0  0
 32 33  1  0  0  0
 33 65  1  0  0  0
 33 66  1  0  0  0
 33 67  1  0  0  0
 34 68  1  0  0  0
 34 69  1  0  0  0
 34 70  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL300634

>  <PubChem CID>
44293310

>  <Formula>
C27H36N2O5

>  <Molecular Weight>
468.594000

>  <IUPAC Name>
(3R)-1-hexyl-4-methyl-3-[[4-(3,4,5-trimethoxyphenyl)phenyl]methyl]piperazine-2,5-dione

>  <XlogP>
4.9

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCCCCCN1CC(=O)N(C(C1=O)CC2=CC=C(C=C2)C3=CC(=C(C(=C3)OC)OC)OC)C

>  <Isomeric SMILES>
CCCCCCN1CC(=O)N([C@@H](C1=O)CC2=CC=C(C=C2)C3=CC(=C(C(=C3)OC)OC)OC)C

>  <InChI Std. ID>
InChI=1S/C27H36N2O5/c1-6-7-8-9-14-29-18-25(30)28(2)22(27(29)31)15-19-10-12-20(13-11-19)21-16-23(32-3)26(34-5)24(17-21)33-4/h10-13,16-17,22H,6-9,14-15,18H2,1-5H3/t22-/m1/s1

>  <InChI Key>
OKGFFIQFMRJYDD-JOCHJYFZSA-N

