
 CHEMBL46216

 84 86  0  0  0  0  0  0  0  0999 V2000
    1.7703   -0.9161    0.4053 C   0  0  0  0  0
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    1.1539   -0.1891    0.9439 H   0  0  0  0  0
    3.8346   -1.4339    0.1316 H   0  0  0  0  0
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    5.3832    0.8179    1.5268 H   0  0  0  0  0
    5.0222    3.1049    0.5734 H   0  0  0  0  0
    5.3879    2.4929   -1.0412 H   0  0  0  0  0
    7.6767    1.8293   -0.2811 H   0  0  0  0  0
    7.3130    2.4159    1.3441 H   0  0  0  0  0
    6.9434    4.7186    0.4229 H   0  0  0  0  0
    7.3157    4.1383   -1.1888 H   0  0  0  0  0
    9.6322    3.4538   -0.3996 H   0  0  0  0  0
    9.2320    4.0509    1.2102 H   0  0  0  0  0
   11.0367    4.9759   -1.4358 H   0  0  0  0  0
    8.7647    8.2613   -0.6472 H   0  0  0  0  0
   10.3839    8.8792    1.8959 H   0  0  0  0  0
    8.6458    8.7323    1.9711 H   0  0  0  0  0
    7.4285   10.1447   -0.1719 H   0  0  0  0  0
    7.0988   12.5089   -0.7021 H   0  0  0  0  0
   10.6047   13.5218    1.5866 H   0  0  0  0  0
   10.9541   11.1551    2.1036 H   0  0  0  0  0
    6.6387   14.7615    0.8005 H   0  0  0  0  0
    8.1962   18.3536   -1.0015 H   0  0  0  0  0
   10.3308   17.2143   -1.4235 H   0  0  0  0  0
   10.6348   14.8499   -0.8008 H   0  0  0  0  0
    5.1145   16.6258   -0.0158 H   0  0  0  0  0
    5.8039   18.1194   -0.5631 H   0  0  0  0  0
    4.5109   16.3072    2.1043 H   0  0  0  0  0
    4.6908   17.5926    3.3116 H   0  0  0  0  0
    6.7597   15.1051    4.7315 H   0  0  0  0  0
    5.1581   14.8223    4.0164 H   0  0  0  0  0
    5.4546   16.2698    5.0341 H   0  0  0  0  0
    5.9432   20.1760   -0.0178 H   0  0  0  0  0
    7.6054   19.8270    0.5809 H   0  0  0  0  0
    6.6513   21.1374    1.2762 H   0  0  0  0  0
   11.8508    9.6337    0.1417 H   0  0  0  0  0
   10.9222    9.9448   -1.3737 H   0  0  0  0  0
   12.4689    9.0764   -1.4055 H   0  0  0  0  0
    8.4974    6.0487   -2.7673 H   0  0  0  0  0
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    9.9572    5.5550   -3.6434 H   0  0  0  0  0
  1  2  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL46216

>  <PubChem CID>
44293172

>  <Formula>
C32H45N3O4

>  <Molecular Weight>
535.729000

>  <IUPAC Name>
N-[[3-[4-[[(2S,5S)-1,5-dimethyl-4-octyl-3,6-dioxopiperazin-2-yl]methyl]phenyl]phenyl]methyl]-N-(methoxymethyl)acetamide

>  <XlogP>
5.7

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
4

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

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

>  <InChI Std. ID>
InChI=1S/C32H45N3O4/c1-6-7-8-9-10-11-19-35-24(2)31(37)33(4)30(32(35)38)21-26-15-17-28(18-16-26)29-14-12-13-27(20-29)22-34(23-39-5)25(3)36/h12-18,20,24,30H,6-11,19,21-23H2,1-5H3/t24-,30-/m0/s1

>  <InChI Key>
DMYCZLFZMOQSLQ-NGQVCNFZSA-N

