
 CHEMBL47500

 73 75  0  0  0  0  0  0  0  0999 V2000
    8.2875   -0.7775   -2.6443 C   0  0  0  0  0
    9.2951    0.1409   -3.3154 C   0  0  0  0  0
    8.6123    1.3326   -3.9881 C   0  0  0  0  0
    9.6355    2.2034   -4.7188 C   0  0  0  0  0
    9.0069    3.3999   -5.4388 C   0  0  0  0  0
    8.4907    4.5074   -4.5137 C   0  0  0  0  0
    9.4889    5.1409   -3.6426 N   0  0  0  0  0
   10.7773    5.5540   -4.2292 C   0  0  0  0  0
   11.8216    6.0493   -3.2141 C   0  0  0  0  0
   13.0270    6.0026   -3.4553 O   0  0  0  0  0
   11.2781    6.8264   -2.1972 N   0  0  0  0  0
   10.0408    6.3645   -1.5493 C   0  0  0  0  0
    8.9839    5.9098   -2.5799 C   0  0  0  0  0
    7.7794    5.9943   -2.3310 O   0  0  0  0  0
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   11.1768    5.3887    0.5734 C   0  0  0  0  0
   12.2852    4.5498    0.7155 C   0  0  0  0  0
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   11.9482    6.6393    2.5106 C   0  0  0  0  0
   10.9971    6.4161    1.5033 C   0  0  0  0  0
   14.1186    6.0813    3.6900 C   0  0  0  0  0
   13.7990    6.6575    4.9252 C   0  0  0  0  0
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   18.2413    5.8199    2.8801 C   0  0  0  0  0
   16.9835    6.8887    6.7055 O   0  0  0  0  0
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   14.2504    7.5008    7.0338 O   0  0  0  0  0
   14.7793    7.0767    8.2849 C   0  0  0  0  0
   12.1880    7.6711   -1.4438 C   0  0  0  0  0
   10.5996    6.6656   -5.2681 C   0  0  0  0  0
    8.8032   -1.6042   -2.1460 H   0  0  0  0  0
    7.5963   -1.2030   -3.3789 H   0  0  0  0  0
    7.7023   -0.2389   -1.8927 H   0  0  0  0  0
    9.8632   -0.4332   -4.0566 H   0  0  0  0  0
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    8.0841    1.9216   -3.2304 H   0  0  0  0  0
    7.8620    0.9727   -4.7026 H   0  0  0  0  0
   10.1466    1.5875   -5.4698 H   0  0  0  0  0
   10.4058    2.5401   -4.0162 H   0  0  0  0  0
    8.1743    3.0488   -6.0613 H   0  0  0  0  0
    9.7436    3.8147   -6.1364 H   0  0  0  0  0
    7.6829    4.1108   -3.8879 H   0  0  0  0  0
    8.0400    5.3025   -5.1208 H   0  0  0  0  0
   11.2251    4.6712   -4.6965 H   0  0  0  0  0
    9.6143    7.2337   -1.0329 H   0  0  0  0  0
   10.5257    4.2850   -1.1383 H   0  0  0  0  0
    9.2418    4.9139   -0.1386 H   0  0  0  0  0
   12.4498    3.7282    0.0212 H   0  0  0  0  0
   14.0514    4.0690    1.8067 H   0  0  0  0  0
   11.7876    7.4830    3.1790 H   0  0  0  0  0
   10.1322    7.0735    1.4436 H   0  0  0  0  0
   12.7704    6.9248    5.1584 H   0  0  0  0  0
   15.7591    5.3132    2.5352 H   0  0  0  0  0
   17.8979    6.7661    2.4483 H   0  0  0  0  0
   17.9509    4.9714    2.2531 H   0  0  0  0  0
   19.3348    5.8460    2.9155 H   0  0  0  0  0
   18.3883    5.3497    6.5711 H   0  0  0  0  0
   18.7871    6.6985    7.6292 H   0  0  0  0  0
   18.8974    6.9586    5.8938 H   0  0  0  0  0
   15.6611    7.6664    8.5514 H   0  0  0  0  0
   14.9929    6.0025    8.3053 H   0  0  0  0  0
   14.0193    7.2768    9.0469 H   0  0  0  0  0
   12.8472    7.0599   -0.8243 H   0  0  0  0  0
   11.6238    8.3814   -0.8341 H   0  0  0  0  0
   12.8147    8.2336   -2.1436 H   0  0  0  0  0
   10.1184    7.5479   -4.8317 H   0  0  0  0  0
    9.9852    6.3324   -6.1097 H   0  0  0  0  0
   11.5683    6.9827   -5.6704 H   0  0  0  0  0
  1  2  1  0  0  0
  1 36  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL47500

>  <PubChem CID>
44293020

>  <Formula>
C28H38N2O5

>  <Molecular Weight>
482.621000

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

>  <XlogP>
5.3

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
5

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

>  <Isomeric SMILES>
CCCCCCN1[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/C28H38N2O5/c1-7-8-9-10-15-30-19(2)27(31)29(3)23(28(30)32)16-20-11-13-21(14-12-20)22-17-24(33-4)26(35-6)25(18-22)34-5/h11-14,17-19,23H,7-10,15-16H2,1-6H3/t19-,23-/m0/s1

>  <InChI Key>
HPPWZSAKQWIPQF-CVDCTZTESA-N

