
 CHEMBL433263

 90 92  0  0  0  0  0  0  0  0999 V2000
   18.6581    1.7281    2.0023 C   0  0  0  0  0
   18.1854    2.8229    1.0599 C   0  0  0  0  0
   16.6800    3.0587    1.1811 C   0  0  0  0  0
   16.2159    4.1579    0.2244 C   0  0  0  0  0
   14.7112    4.4018    0.3390 C   0  0  0  0  0
   14.2541    5.5021   -0.6214 C   0  0  0  0  0
   12.7482    5.7374   -0.5126 C   0  0  0  0  0
   12.2840    6.8569   -1.4528 C   0  0  0  0  0
   10.8425    7.1005   -1.3845 N   0  0  0  0  0
    9.9631    6.4487   -2.3624 C   0  0  0  0  0
    8.6169    7.1702   -2.5588 C   0  0  0  0  0
    7.9332    6.9546   -3.5612 O   0  0  0  0  0
    8.1933    7.9871   -1.5082 N   0  0  0  0  0
    8.7780    7.7739   -0.1625 C   0  0  0  0  0
   10.3233    7.7160   -0.2500 C   0  0  0  0  0
   11.0513    8.0719    0.6773 O   0  0  0  0  0
    8.4099    8.8392    0.9070 C   0  0  0  0  0
    7.0438    8.7079    1.5464 C   0  0  0  0  0
    6.6823    7.5485    2.2426 C   0  0  0  0  0
    5.4397    7.4621    2.8787 C   0  0  0  0  0
    4.5325    8.5304    2.8420 C   0  0  0  0  0
    4.9025    9.6902    2.1467 C   0  0  0  0  0
    6.1473    9.7830    1.5183 C   0  0  0  0  0
    3.2520    8.4671    3.5574 C   0  0  0  0  0
    3.2254    8.2658    4.9469 C   0  0  0  0  0
    2.0198    8.2568    5.6642 C   0  0  0  0  0
    0.8187    8.4495    4.9715 C   0  0  0  0  0
    0.8240    8.6315    3.5890 C   0  0  0  0  0
    2.0312    8.6416    2.8878 C   0  0  0  0  0
    2.0249    8.0572    7.1589 C   0  0  0  0  0
    1.9736    9.3072    7.9116 N   0  0  0  0  0
    3.1938   10.1039    8.0194 C   0  0  0  0  0
    3.2202   11.3201    7.0880 C   0  0  0  0  0
    4.5203   12.1072    7.2746 C   0  0  0  0  0
    4.5988   13.3097    6.3485 C   0  0  0  0  0
    0.8520    9.7115    8.6159 C   0  0  0  0  0
    0.8126   10.7159    9.3183 O   0  0  0  0  0
   -0.1946    8.8524    8.4754 O   0  0  0  0  0
   -1.3351    9.1405    9.2858 C   0  0  0  0  0
    6.8573    8.5500   -1.6257 C   0  0  0  0  0
    9.7230    4.9716   -2.0780 C   0  0  0  0  0
   19.7375    1.5794    1.8982 H   0  0  0  0  0
   18.1615    0.7781    1.7806 H   0  0  0  0  0
   18.4502    1.9903    3.0445 H   0  0  0  0  0
   18.4364    2.5435    0.0300 H   0  0  0  0  0
   18.7260    3.7495    1.2854 H   0  0  0  0  0
   16.4330    3.3390    2.2124 H   0  0  0  0  0
   16.1425    2.1281    0.9615 H   0  0  0  0  0
   16.4634    3.8756   -0.8061 H   0  0  0  0  0
   16.7554    5.0873    0.4438 H   0  0  0  0  0
   14.4621    4.6855    1.3689 H   0  0  0  0  0
   14.1699    3.4732    0.1203 H   0  0  0  0  0
   14.5074    5.2213   -1.6507 H   0  0  0  0  0
   14.7896    6.4321   -0.3961 H   0  0  0  0  0
   12.4966    5.9857    0.5250 H   0  0  0  0  0
   12.2202    4.8061   -0.7388 H   0  0  0  0  0
   12.5574    6.6343   -2.4900 H   0  0  0  0  0
   12.7922    7.7895   -1.1778 H   0  0  0  0  0
   10.4684    6.5469   -3.3330 H   0  0  0  0  0
    8.4539    6.7786    0.1663 H   0  0  0  0  0
    8.5287    9.8396    0.4699 H   0  0  0  0  0
    9.1142    8.8082    1.7488 H   0  0  0  0  0
    7.3702    6.7103    2.3221 H   0  0  0  0  0
    5.1865    6.5508    3.4180 H   0  0  0  0  0
    4.2318   10.5460    2.1177 H   0  0  0  0  0
    6.4104   10.7111    1.0155 H   0  0  0  0  0
    4.1658    8.1428    5.4829 H   0  0  0  0  0
   -0.1284    8.4571    5.5077 H   0  0  0  0  0
   -0.1131    8.7723    3.0555 H   0  0  0  0  0
    2.0163    8.7885    1.8099 H   0  0  0  0  0
    2.9257    7.5129    7.4678 H   0  0  0  0  0
    1.1931    7.3959    7.4252 H   0  0  0  0  0
    4.0589    9.4584    7.8329 H   0  0  0  0  0
    3.2817   10.4501    9.0576 H   0  0  0  0  0
    2.3608   11.9704    7.2908 H   0  0  0  0  0
    3.1311   11.0005    6.0445 H   0  0  0  0  0
    5.3799   11.4536    7.0842 H   0  0  0  0  0
    4.5993   12.4499    8.3130 H   0  0  0  0  0
    4.5664   13.0002    5.2999 H   0  0  0  0  0
    5.5370   13.8513    6.5112 H   0  0  0  0  0
    3.7723   14.0027    6.5316 H   0  0  0  0  0
   -2.2001    8.6419    8.8383 H   0  0  0  0  0
   -1.5490   10.2125    9.3410 H   0  0  0  0  0
   -1.1773    8.7277   10.2861 H   0  0  0  0  0
    6.8484    9.5611   -1.2157 H   0  0  0  0  0
    6.1487    7.9030   -1.1005 H   0  0  0  0  0
    6.5418    8.6236   -2.6702 H   0  0  0  0  0
    9.3783    4.8047   -1.0532 H   0  0  0  0  0
   10.6423    4.3967   -2.2247 H   0  0  0  0  0
    8.9735    4.5538   -2.7589 H   0  0  0  0  0
  1  2  1  0  0  0
  1 42  1  0  0  0
  1 43  1  0  0  0
  1 44  1  0  0  0
  2  3  1  0  0  0
  2 45  1  0  0  0
  2 46  1  0  0  0
  3  4  1  0  0  0
  3 47  1  0  0  0
  3 48  1  0  0  0
  4  5  1  0  0  0
  4 49  1  0  0  0
  4 50  1  0  0  0
  5  6  1  0  0  0
  5 51  1  0  0  0
  5 52  1  0  0  0
  6  7  1  0  0  0
  6 53  1  0  0  0
  6 54  1  0  0  0
  7  8  1  0  0  0
  7 55  1  0  0  0
  7 56  1  0  0  0
  8  9  1  0  0  0
  8 57  1  0  0  0
  8 58  1  0  0  0
  9 15  1  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
 10 41  1  0  0  0
 10 59  1  0  0  0
 11 13  1  0  0  0
 11 12  2  0  0  0
 13 14  1  0  0  0
 13 40  1  0  0  0
 14 15  1  0  0  0
 14 17  1  0  0  0
 14 60  1  0  0  0
 15 16  2  0  0  0
 17 18  1  0  0  0
 17 61  1  0  0  0
 17 62  1  0  0  0
 18 19  2  0  0  0
 18 23  1  0  0  0
 19 20  1  0  0  0
 19 63  1  0  0  0
 20 21  2  0  0  0
 20 64  1  0  0  0
 21 22  1  0  0  0
 21 24  1  0  0  0
 22 23  2  0  0  0
 22 65  1  0  0  0
 23 66  1  0  0  0
 24 25  2  0  0  0
 24 29  1  0  0  0
 25 26  1  0  0  0
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 26 27  2  0  0  0
 26 30  1  0  0  0
 27 28  1  0  0  0
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 30 31  1  0  0  0
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 31 32  1  0  0  0
 32 33  1  0  0  0
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 33 34  1  0  0  0
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 35 80  1  0  0  0
 35 81  1  0  0  0
 36 38  1  0  0  0
 36 37  2  0  0  0
 38 39  1  0  0  0
 39 82  1  0  0  0
 39 83  1  0  0  0
 39 84  1  0  0  0
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 41 88  1  0  0  0
 41 89  1  0  0  0
 41 90  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL433263

>  <PubChem CID>
10030777

>  <Formula>
C34H49N3O4

>  <Molecular Weight>
563.783000

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

>  <XlogP>
7.4

>  <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(CCCC)C(=O)OC)C)C

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

>  <InChI Std. ID>
InChI=1S/C34H49N3O4/c1-6-8-10-11-12-13-22-37-26(3)32(38)35(4)31(33(37)39)24-27-17-19-29(20-18-27)30-16-14-15-28(23-30)25-36(21-9-7-2)34(40)41-5/h14-20,23,26,31H,6-13,21-22,24-25H2,1-5H3/t26-,31-/m0/s1

>  <InChI Key>
IZDKWWJWMFHPAE-HVNZXBJASA-N

