
 CHEMBL49540

 79 81  0  0  0  0  0  0  0  0999 V2000
   15.9091    2.7181    3.3929 C   0  0  0  0  0
   15.8971    2.1712    1.9736 C   0  0  0  0  0
   14.5718    2.4038    1.2441 C   0  0  0  0  0
   13.3967    1.6327    1.8549 C   0  0  0  0  0
   12.1097    1.7348    1.0253 C   0  0  0  0  0
   11.5496    3.1569    0.9727 C   0  0  0  0  0
   10.2556    3.2419    0.1564 C   0  0  0  0  0
    9.6119    4.6336    0.1971 C   0  0  0  0  0
   10.4547    5.6650   -0.4061 N   0  0  0  0  0
   10.2131    6.0483   -1.7991 C   0  0  0  0  0
   11.5202    6.4071   -2.5230 C   0  0  0  0  0
   11.5987    6.3567   -3.7508 O   0  0  0  0  0
   12.5526    6.8792   -1.7061 N   0  0  0  0  0
   12.2137    7.4284   -0.3581 C   0  0  0  0  0
   11.3375    6.3886    0.3907 C   0  0  0  0  0
   11.3412    6.2515    1.6128 O   0  0  0  0  0
   13.4565    7.8177    0.4828 C   0  0  0  0  0
   13.2032    8.5736    1.7689 C   0  0  0  0  0
   12.8887    9.9338    1.7615 C   0  0  0  0  0
   12.6912   10.6221    2.9668 C   0  0  0  0  0
   12.7793    9.9767    4.2156 C   0  0  0  0  0
   13.0895    8.6087    4.2033 C   0  0  0  0  0
   13.3120    7.9232    3.0035 C   0  0  0  0  0
   12.5708   10.7144    5.4845 C   0  0  0  0  0
   13.3367   10.4488    6.6265 C   0  0  0  0  0
   13.2005   11.1908    7.8135 C   0  0  0  0  0
   12.2485   12.2267    7.8948 C   0  0  0  0  0
   11.4457   12.4904    6.7645 C   0  0  0  0  0
   11.6167   11.7373    5.5880 C   0  0  0  0  0
   10.5635   13.5425    6.8106 O   0  0  0  0  0
    9.4163   13.4587    5.9716 C   0  0  0  0  0
   12.2000   12.9169    9.0779 O   0  0  0  0  0
   11.0260   13.6347    9.4244 C   0  0  0  0  0
   14.0532   10.7405    8.7930 O   0  0  0  0  0
   14.3658   11.6059    9.8744 C   0  0  0  0  0
   13.7857    7.2750   -2.3681 C   0  0  0  0  0
    9.1989    7.1798   -1.9204 C   0  0  0  0  0
   16.9100    2.6184    3.8252 H   0  0  0  0  0
   15.2137    2.1734    4.0380 H   0  0  0  0  0
   15.6382    3.7786    3.4083 H   0  0  0  0  0
   16.1339    1.1012    1.9906 H   0  0  0  0  0
   16.6954    2.6637    1.4054 H   0  0  0  0  0
   14.6961    2.0964    0.1985 H   0  0  0  0  0
   14.3595    3.4787    1.2365 H   0  0  0  0  0
   13.1970    1.9912    2.8712 H   0  0  0  0  0
   13.6682    0.5732    1.9386 H   0  0  0  0  0
   11.3586    1.0701    1.4696 H   0  0  0  0  0
   12.2967    1.3692    0.0086 H   0  0  0  0  0
   12.2949    3.8199    0.5237 H   0  0  0  0  0
   11.3649    3.5089    1.9947 H   0  0  0  0  0
    9.5327    2.5170    0.5494 H   0  0  0  0  0
   10.4624    2.9608   -0.8831 H   0  0  0  0  0
    9.3908    4.9031    1.2363 H   0  0  0  0  0
    8.6525    4.6138   -0.3324 H   0  0  0  0  0
    9.8288    5.1566   -2.3114 H   0  0  0  0  0
   11.5984    8.3205   -0.5247 H   0  0  0  0  0
   14.1185    8.4627   -0.1097 H   0  0  0  0  0
   14.0463    6.9169    0.6992 H   0  0  0  0  0
   12.8148   10.4812    0.8250 H   0  0  0  0  0
   12.4850   11.6893    2.9163 H   0  0  0  0  0
   13.1520    8.0451    5.1321 H   0  0  0  0  0
   13.5442    6.8600    3.0444 H   0  0  0  0  0
   14.0951    9.6675    6.6031 H   0  0  0  0  0
   11.0102   11.9562    4.7150 H   0  0  0  0  0
    8.6994   14.2114    6.3134 H   0  0  0  0  0
    8.9324   12.4787    6.0452 H   0  0  0  0  0
    9.6739   13.6969    4.9350 H   0  0  0  0  0
   11.0779   13.8485   10.4969 H   0  0  0  0  0
   10.1189   13.0461    9.2542 H   0  0  0  0  0
   10.9940   14.6002    8.9109 H   0  0  0  0  0
   13.5437   11.6468   10.5952 H   0  0  0  0  0
   14.6599   12.6016    9.5268 H   0  0  0  0  0
   15.2264   11.1783   10.3989 H   0  0  0  0  0
   14.6420    7.0092   -1.7435 H   0  0  0  0  0
   13.7617    8.3528   -2.5514 H   0  0  0  0  0
   13.9065    6.7578   -3.3249 H   0  0  0  0  0
    9.5372    8.0939   -1.4239 H   0  0  0  0  0
    8.2428    6.8950   -1.4687 H   0  0  0  0  0
    9.0169    7.4266   -2.9720 H   0  0  0  0  0
  1  2  1  0  0  0
  1 38  1  0  0  0
  1 39  1  0  0  0
  1 40  1  0  0  0
  2  3  1  0  0  0
  2 41  1  0  0  0
  2 42  1  0  0  0
  3  4  1  0  0  0
  3 43  1  0  0  0
  3 44  1  0  0  0
  4  5  1  0  0  0
  4 45  1  0  0  0
  4 46  1  0  0  0
  5  6  1  0  0  0
  5 47  1  0  0  0
  5 48  1  0  0  0
  6  7  1  0  0  0
  6 49  1  0  0  0
  6 50  1  0  0  0
  7  8  1  0  0  0
  7 51  1  0  0  0
  7 52  1  0  0  0
  8  9  1  0  0  0
  8 53  1  0  0  0
  8 54  1  0  0  0
  9 15  1  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
 10 37  1  0  0  0
 10 55  1  0  0  0
 11 13  1  0  0  0
 11 12  2  0  0  0
 13 14  1  0  0  0
 13 36  1  0  0  0
 14 15  1  0  0  0
 14 17  1  0  0  0
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 15 16  2  0  0  0
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 18 19  2  0  0  0
 18 23  1  0  0  0
 19 20  1  0  0  0
 19 59  1  0  0  0
 20 21  2  0  0  0
 20 60  1  0  0  0
 21 22  1  0  0  0
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 24 29  1  0  0  0
 24 25  2  0  0  0
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 26 27  2  0  0  0
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 28 29  2  0  0  0
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 30 31  1  0  0  0
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 31 67  1  0  0  0
 32 33  1  0  0  0
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 37 79  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL49540

>  <PubChem CID>
44292891

>  <Formula>
C30H42N2O5

>  <Molecular Weight>
510.675000

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

>  <XlogP>
6.4

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
5

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

>  <Isomeric SMILES>
CCCCCCCCN1[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/C30H42N2O5/c1-7-8-9-10-11-12-17-32-21(2)29(33)31(3)25(30(32)34)18-22-13-15-23(16-14-22)24-19-26(35-4)28(37-6)27(20-24)36-5/h13-16,19-21,25H,7-12,17-18H2,1-6H3/t21-,25-/m1/s1

>  <InChI Key>
KKWAMGGZQCLTJI-PXDATVDWSA-N

