
 CHEMBL417003

 74 76  0  0  0  0  0  0  0  0999 V2000
    2.9387   -0.7446    1.0360 C   0  0  0  0  0
    4.2982   -0.4564    1.6535 C   0  0  0  0  0
    4.8279    0.9081    1.2142 C   0  0  0  0  0
    6.2108    1.1845    1.8057 C   0  0  0  0  0
    6.7560    2.5724    1.4540 C   0  0  0  0  0
    7.0227    2.7548   -0.0423 C   0  0  0  0  0
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    9.0050    4.3626    0.1157 C   0  0  0  0  0
    9.5077    5.6889   -0.2253 N   0  0  0  0  0
    9.8301    5.9626   -1.6194 C   0  0  0  0  0
   10.8567    7.0900   -1.7714 C   0  0  0  0  0
   11.5648    7.1696   -2.7718 O   0  0  0  0  0
   10.8133    8.0635   -0.7640 N   0  0  0  0  0
    9.5631    8.1546    0.0320 C   0  0  0  0  0
    9.1746    6.7659    0.5976 C   0  0  0  0  0
    8.4952    6.6173    1.6140 O   0  0  0  0  0
    9.5661    9.1920    1.1858 C   0  0  0  0  0
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    7.6856   12.9485    0.0554 C   0  0  0  0  0
    6.9562   11.7512    0.0955 C   0  0  0  0  0
    7.5640   10.5505    0.4692 C   0  0  0  0  0
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    5.8170   14.6192    0.1861 C   0  0  0  0  0
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    7.6789   15.0844   -1.2522 C   0  0  0  0  0
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    5.3271   17.9481   -1.2198 O   0  0  0  0  0
    5.1377   18.3661   -2.5648 C   0  0  0  0  0
    3.9001   16.2225    0.4341 C   0  0  0  0  0
   11.6145    9.2542   -0.9937 C   0  0  0  0  0
    2.5786   -1.7273    1.3535 H   0  0  0  0  0
    2.9968   -0.7410   -0.0571 H   0  0  0  0  0
    2.2028    0.0045    1.3432 H   0  0  0  0  0
    5.0024   -1.2424    1.3551 H   0  0  0  0  0
    4.2146   -0.4917    2.7457 H   0  0  0  0  0
    4.1296    1.6933    1.5287 H   0  0  0  0  0
    4.8739    0.9326    0.1206 H   0  0  0  0  0
    6.9195    0.4177    1.4690 H   0  0  0  0  0
    6.1557    1.1049    2.8990 H   0  0  0  0  0
    7.6863    2.7132    2.0160 H   0  0  0  0  0
    6.0561    3.3415    1.8029 H   0  0  0  0  0
    6.0875    2.6300   -0.5986 H   0  0  0  0  0
    7.7112    1.9790   -0.3975 H   0  0  0  0  0
    6.9077    4.9134   -0.0018 H   0  0  0  0  0
    7.5658    4.2430   -1.4830 H   0  0  0  0  0
    9.6898    3.6194   -0.3080 H   0  0  0  0  0
    9.0456    4.2555    1.2042 H   0  0  0  0  0
    8.9164    6.2444   -2.1525 H   0  0  0  0  0
   10.2597    5.0582   -2.0630 H   0  0  0  0  0
    8.7714    8.3962   -0.6917 H   0  0  0  0  0
   10.5814    9.3506    1.5674 H   0  0  0  0  0
    9.0023    8.8410    2.0589 H   0  0  0  0  0
   10.7077   11.7045    1.0668 H   0  0  0  0  0
    9.6364   13.8100    0.4359 H   0  0  0  0  0
    5.9021   11.7420   -0.1728 H   0  0  0  0  0
    6.9581    9.6462    0.5057 H   0  0  0  0  0
    5.3064   13.9732    0.8999 H   0  0  0  0  0
    8.6305   14.7837   -1.6892 H   0  0  0  0  0
    8.9474   16.8136   -2.6760 H   0  0  0  0  0
    8.0486   18.2126   -2.1072 H   0  0  0  0  0
    7.4625   17.2586   -3.5093 H   0  0  0  0  0
    4.2273   18.9716   -2.6024 H   0  0  0  0  0
    5.0151   17.5287   -3.2614 H   0  0  0  0  0
    5.9643   19.0126   -2.8740 H   0  0  0  0  0
    3.9296   17.2260    0.8692 H   0  0  0  0  0
    3.6070   15.5318    1.2297 H   0  0  0  0  0
    3.1322   16.1844   -0.3458 H   0  0  0  0  0
   11.9533    9.6717   -0.0447 H   0  0  0  0  0
   11.0175    9.9848   -1.5460 H   0  0  0  0  0
   12.5067    9.0177   -1.5830 H   0  0  0  0  0
  1  2  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  2  3  1  0  0  0
  2 38  1  0  0  0
  2 39  1  0  0  0
  3  4  1  0  0  0
  3 40  1  0  0  0
  3 41  1  0  0  0
  4  5  1  0  0  0
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  4 43  1  0  0  0
  5  6  1  0  0  0
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  6  7  1  0  0  0
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  7  8  1  0  0  0
  7 48  1  0  0  0
  7 49  1  0  0  0
  8  9  1  0  0  0
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  8 51  1  0  0  0
  9 15  1  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
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 11 12  2  0  0  0
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 15 16  2  0  0  0
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 26 27  2  0  0  0
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 31 32  1  0  0  0
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 34 73  1  0  0  0
 34 74  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL417003

>  <PubChem CID>
44293019

>  <Formula>
C29H40N2O3

>  <Molecular Weight>
464.650000

>  <IUPAC Name>
(3S)-3-[[4-(4-methoxy-3,5-dimethylphenyl)phenyl]methyl]-4-methyl-1-octylpiperazine-2,5-dione

>  <XlogP>
6.8

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
3

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

>  <Isomeric SMILES>
CCCCCCCCN1CC(=O)N([C@H](C1=O)CC2=CC=C(C=C2)C3=CC(=C(C(=C3)C)OC)C)C

>  <InChI Std. ID>
InChI=1S/C29H40N2O3/c1-6-7-8-9-10-11-16-31-20-27(32)30(4)26(29(31)33)19-23-12-14-24(15-13-23)25-17-21(2)28(34-5)22(3)18-25/h12-15,17-18,26H,6-11,16,19-20H2,1-5H3/t26-/m0/s1

>  <InChI Key>
GAMAXDMTFZBRFJ-SANMLTNESA-N

