
 CHEMBL298686

 73 75  0  0  0  0  0  0  0  0999 V2000
    0.4331    3.9514   -3.0809 C   0  0  0  0  0
    1.9266    3.7327   -3.2617 C   0  0  0  0  0
    2.7030    4.0676   -1.9877 C   0  0  0  0  0
    4.2047    3.8567   -2.1852 C   0  0  0  0  0
    4.9904    4.1581   -0.9072 C   0  0  0  0  0
    6.4904    3.9604   -1.1281 C   0  0  0  0  0
    7.2887    4.1901    0.1580 C   0  0  0  0  0
    8.7286    4.0615   -0.0532 N   0  0  0  0  0
    9.2597    2.7332   -0.3342 C   0  0  0  0  0
   10.7399    2.5936    0.0173 C   0  0  0  0  0
   11.2328    1.4927    0.2563 O   0  0  0  0  0
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    0.0384    3.3214   -2.2774 H   0  0  0  0  0
    2.2832    4.3556   -4.0903 H   0  0  0  0  0
    2.1050    2.6879   -3.5418 H   0  0  0  0  0
    2.3468    3.4367   -1.1642 H   0  0  0  0  0
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    4.5612    4.5025   -2.9970 H   0  0  0  0  0
    4.3914    2.8202   -2.4922 H   0  0  0  0  0
    4.6458    3.4997   -0.1007 H   0  0  0  0  0
    4.7985    5.1899   -0.5890 H   0  0  0  0  0
    6.8395    4.6447   -1.9112 H   0  0  0  0  0
    6.6731    2.9439   -1.4972 H   0  0  0  0  0
    6.9952    3.4698    0.9301 H   0  0  0  0  0
    7.0775    5.1908    0.5523 H   0  0  0  0  0
    9.1298    2.5138   -1.3993 H   0  0  0  0  0
    8.7059    2.0048    0.2676 H   0  0  0  0  0
   10.8490    4.4657   -1.9375 H   0  0  0  0  0
   12.3054    6.3044    0.0065 H   0  0  0  0  0
   11.0704    7.0754   -0.9238 H   0  0  0  0  0
   10.9539    6.5390   -3.5069 H   0  0  0  0  0
   12.3479    6.7820   -5.4949 H   0  0  0  0  0
   15.8919    6.5178   -3.0503 H   0  0  0  0  0
   14.4942    6.2445   -1.0562 H   0  0  0  0  0
   16.2873    5.0986   -5.3143 H   0  0  0  0  0
   14.0010    8.5851   -6.2978 H   0  0  0  0  0
   14.5042   10.9062   -8.9971 H   0  0  0  0  0
   14.9942   10.6080   -7.3245 H   0  0  0  0  0
   13.4581    9.9149   -7.9789 H   0  0  0  0  0
   18.3760    8.2250  -10.5293 H   0  0  0  0  0
   17.5566    9.1999   -9.3189 H   0  0  0  0  0
   16.6238    8.3957  -10.6501 H   0  0  0  0  0
   19.6686    5.0535   -6.6387 H   0  0  0  0  0
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   19.5287    5.5105   -8.3462 H   0  0  0  0  0
   13.3822    4.5128    0.4325 H   0  0  0  0  0
   13.3312    3.4375   -1.0062 H   0  0  0  0  0
   13.2000    2.7747    0.6359 H   0  0  0  0  0
  1  2  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL298686

>  <PubChem CID>
44293324

>  <Formula>
C28H38N2O5

>  <Molecular Weight>
482.621000

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

>  <XlogP>
5.5

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCCCCCCN1CC(=O)N(C(C1=O)CC2=CC=C(C=C2)C3=CC(=C(C(=C3)OC)OC)OC)C

>  <Isomeric SMILES>
CCCCCCCN1CC(=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/C28H38N2O5/c1-6-7-8-9-10-15-30-19-26(31)29(2)23(28(30)32)16-20-11-13-21(14-12-20)22-17-24(33-3)27(35-5)25(18-22)34-4/h11-14,17-18,23H,6-10,15-16,19H2,1-5H3/t23-/m0/s1

>  <InChI Key>
JYQNEDUZLOVXTD-QHCPKHFHSA-N

