
 CHEMBL49308

 79 81  0  0  0  0  0  0  0  0999 V2000
    1.5528   -0.4852    0.3802 C   0  0  0  0  0
    3.0335   -0.3100    0.6769 C   0  0  0  0  0
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    9.5902    5.5798   -0.1879 N   0  0  0  0  0
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   11.8144    9.1236   -1.0458 C   0  0  0  0  0
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    3.5962   -1.1094    0.1810 H   0  0  0  0  0
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    2.9775    1.8485    0.7064 H   0  0  0  0  0
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    5.6008    0.4255    0.0039 H   0  0  0  0  0
    5.2070    1.1020    1.5858 H   0  0  0  0  0
    4.9836    3.3766    0.5559 H   0  0  0  0  0
    5.3831    2.6999   -1.0244 H   0  0  0  0  0
    7.6091    1.9542   -0.1416 H   0  0  0  0  0
    7.2079    2.6300    1.4398 H   0  0  0  0  0
    6.9678    4.8993    0.3905 H   0  0  0  0  0
    7.3869    4.2192   -1.1675 H   0  0  0  0  0
    9.6422    3.4882   -0.2200 H   0  0  0  0  0
    9.1824    4.2114    1.3206 H   0  0  0  0  0
   10.8363    4.7802   -1.6223 H   0  0  0  0  0
    9.0173    8.3448   -0.8282 H   0  0  0  0  0
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    9.1950    8.7721    1.9797 H   0  0  0  0  0
    7.1133    9.5958    0.5930 H   0  0  0  0  0
    6.0287   11.7092    0.0158 H   0  0  0  0  0
    9.8316   13.7293    0.2474 H   0  0  0  0  0
   10.9238   11.6092    0.8057 H   0  0  0  0  0
    8.4453   14.6701   -1.8981 H   0  0  0  0  0
    5.7110   13.9430    1.3165 H   0  0  0  0  0
    3.0862   16.0443    2.5691 H   0  0  0  0  0
    4.8018   15.6831    2.8036 H   0  0  0  0  0
    3.6941   14.4761    2.0371 H   0  0  0  0  0
    4.0039   19.3292   -1.0323 H   0  0  0  0  0
    4.4898   18.5124    0.4480 H   0  0  0  0  0
    3.2504   17.7815   -0.6617 H   0  0  0  0  0
    9.0301   18.0639   -2.7214 H   0  0  0  0  0
    8.0855   18.2148   -1.2275 H   0  0  0  0  0
    7.4616   18.8913   -2.7607 H   0  0  0  0  0
   12.1117    9.6217   -0.1227 H   0  0  0  0  0
   11.2030    9.7905   -1.6608 H   0  0  0  0  0
   12.7315    8.8906   -1.5953 H   0  0  0  0  0
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    8.7099    4.8119   -2.7861 H   0  0  0  0  0
    9.7369    5.9806   -3.6044 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL49308

>  <PubChem CID>
44293287

>  <Formula>
C30H42N2O5

>  <Molecular Weight>
510.675000

>  <IUPAC Name>
(3R,6S)-1,3-dimethyl-4-octyl-6-[[4-(3,4,5-trimethoxyphenyl)phenyl]methyl]piperazine-2,5-dione

>  <XlogP>
6.4

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
5

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

>  <Isomeric SMILES>
CCCCCCCCN1[C@@H](C(=O)N([C@H](C1=O)CC2=CC=C(C=C2)C3=CC(=C(C(=C3)OC)OC)OC)C)C

>  <InChI Std. ID>
InChI=1S/C30H42N2O5/c1-7-8-9-10-11-12-17-32-21(2)29(33)31(3)25(30(32)34)18-22-13-15-23(16-14-22)24-19-26(35-4)28(37-6)27(20-24)36-5/h13-16,19-21,25H,7-12,17-18H2,1-6H3/t21-,25+/m1/s1

>  <InChI Key>
KKWAMGGZQCLTJI-BWKNWUBXSA-N

