
 CHEMBL45976

 76 78  0  0  0  0  0  0  0  0999 V2000
    1.5651   -0.5949   -0.6821 C   0  0  0  0  0
    2.9913   -0.3865   -0.1984 C   0  0  0  0  0
    3.5096    1.0051   -0.5616 C   0  0  0  0  0
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    6.9125    2.7898    0.0291 C   0  0  0  0  0
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    8.8974    4.3533    0.0911 C   0  0  0  0  0
    9.4288    5.6672   -0.2574 N   0  0  0  0  0
    9.6844    5.9506   -1.6654 C   0  0  0  0  0
   10.7555    7.0222   -1.8598 C   0  0  0  0  0
   11.4143    7.0819   -2.8974 O   0  0  0  0  0
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    8.6010    6.6127    1.6675 O   0  0  0  0  0
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    4.3947   16.3046    1.0009 O   0  0  0  0  0
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    5.2800   17.7715   -1.3499 O   0  0  0  0  0
    4.3876   18.4971   -0.5192 C   0  0  0  0  0
    7.3477   16.8062   -2.7711 O   0  0  0  0  0
    8.1554   17.9467   -2.4824 C   0  0  0  0  0
   11.6742    9.1316   -1.0979 C   0  0  0  0  0
    1.2148   -1.5953   -0.4091 H   0  0  0  0  0
    1.5019   -0.4984   -1.7707 H   0  0  0  0  0
    0.8869    0.1371   -0.2319 H   0  0  0  0  0
    3.6370   -1.1525   -0.6436 H   0  0  0  0  0
    3.0260   -0.5245    0.8885 H   0  0  0  0  0
    2.8610    1.7675   -0.1132 H   0  0  0  0  0
    3.4646    1.1415   -1.6490 H   0  0  0  0  0
    5.5946    0.4442   -0.5309 H   0  0  0  0  0
    4.9934    1.0657    1.0078 H   0  0  0  0  0
    4.8282    3.3608    0.0231 H   0  0  0  0  0
    5.4113    2.7426   -1.5239 H   0  0  0  0  0
    7.5492    2.0229   -0.4286 H   0  0  0  0  0
    6.9698    2.6521    1.1156 H   0  0  0  0  0
    6.8152    4.9474    0.1303 H   0  0  0  0  0
    7.3525    4.3229   -1.4237 H   0  0  0  0  0
    9.5353    3.5965   -0.3796 H   0  0  0  0  0
    8.9803    4.2162    1.1757 H   0  0  0  0  0
    8.7559    6.2865   -2.1387 H   0  0  0  0  0
   10.0394    5.0334   -2.1470 H   0  0  0  0  0
    8.8018    8.4075   -0.6468 H   0  0  0  0  0
   10.7808    9.2806    1.5026 H   0  0  0  0  0
    9.2151    8.8276    2.0802 H   0  0  0  0  0
    7.1048    9.7318    0.8314 H   0  0  0  0  0
    6.0681   11.8597    0.2322 H   0  0  0  0  0
    9.9451   13.7469    0.1890 H   0  0  0  0  0
   10.9915   11.6063    0.7674 H   0  0  0  0  0
    8.4483   14.6572   -1.9351 H   0  0  0  0  0
    5.8968   14.1371    1.4704 H   0  0  0  0  0
    3.5563   16.5297    2.8482 H   0  0  0  0  0
    5.2987   16.2237    2.8818 H   0  0  0  0  0
    4.1292   14.8953    2.5151 H   0  0  0  0  0
    4.1928   19.4585   -1.0049 H   0  0  0  0  0
    4.8301   18.7140    0.4586 H   0  0  0  0  0
    3.4257   17.9832   -0.4305 H   0  0  0  0  0
    9.1905   17.7148   -2.7520 H   0  0  0  0  0
    8.1247   18.2661   -1.4338 H   0  0  0  0  0
    7.8142   18.7761   -3.1088 H   0  0  0  0  0
   12.0907    9.5089   -0.1628 H   0  0  0  0  0
   11.0897    9.9056   -1.6030 H   0  0  0  0  0
   12.5164    8.8580   -1.7411 H   0  0  0  0  0
  1  2  1  0  0  0
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  1 38  1  0  0  0
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  2  3  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL45976

>  <PubChem CID>
10185204

>  <Formula>
C29H40N2O5

>  <Molecular Weight>
496.648000

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

>  <XlogP>
6.0

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
5

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

>  <Isomeric SMILES>
CCCCCCCCN1CC(=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/C29H40N2O5/c1-6-7-8-9-10-11-16-31-20-27(32)30(2)24(29(31)33)17-21-12-14-22(15-13-21)23-18-25(34-3)28(36-5)26(19-23)35-4/h12-15,18-19,24H,6-11,16-17,20H2,1-5H3/t24-/m0/s1

>  <InChI Key>
VZKJOGGFHYWYMN-DEOSSOPVSA-N

