
 CHEMBL48375

 84 86  0  0  0  0  0  0  0  0999 V2000
   10.9695    2.9814   -6.1061 C   0  0  0  0  0
   11.2432    4.3514   -5.5068 C   0  0  0  0  0
   10.0173    4.9010   -4.7779 C   0  0  0  0  0
   10.3015    6.2781   -4.1751 C   0  0  0  0  0
    9.0776    6.8296   -3.4431 C   0  0  0  0  0
    9.3709    8.1995   -2.8220 C   0  0  0  0  0
    8.2072    8.7504   -2.1256 N   0  0  0  0  0
    7.4664    9.8505   -2.7545 C   0  0  0  0  0
    6.4157   10.5825   -1.8886 C   0  0  0  0  0
    5.7503   11.5076   -2.3555 O   0  0  0  0  0
    6.3535   10.2045   -0.5468 N   0  0  0  0  0
    6.5802    8.7759   -0.2413 C   0  0  0  0  0
    7.9057    8.2747   -0.8566 C   0  0  0  0  0
    8.5705    7.3749   -0.3408 O   0  0  0  0  0
    6.5749    8.4010    1.2691 C   0  0  0  0  0
    5.2062    8.2529    1.9013 C   0  0  0  0  0
    4.2740    7.3422    1.3909 C   0  0  0  0  0
    3.0156    7.2068    1.9833 C   0  0  0  0  0
    2.6603    7.9662    3.1079 C   0  0  0  0  0
    3.6094    8.8560    3.6307 C   0  0  0  0  0
    4.8702    8.9892    3.0442 C   0  0  0  0  0
    1.3483    7.8061    3.7474 C   0  0  0  0  0
    0.9331    6.5473    4.2130 C   0  0  0  0  0
   -0.2908    6.3785    4.8778 C   0  0  0  0  0
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   -0.3478    4.8345    6.8156 N   0  0  0  0  0
    1.0404    4.5463    7.1667 C   0  0  0  0  0
    1.8171    5.7701    7.6625 C   0  0  0  0  0
    3.2766    5.4023    7.9419 C   0  0  0  0  0
    4.0909    6.6047    8.3911 C   0  0  0  0  0
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   -1.0443    4.6644    9.0061 O   0  0  0  0  0
   -2.5503    5.1212    7.3545 O   0  0  0  0  0
   -3.5869    5.0538    8.3356 C   0  0  0  0  0
    5.4115   10.9575    0.2682 C   0  0  0  0  0
    6.8351    9.4522   -4.0881 C   0  0  0  0  0
   11.8599    2.6090   -6.6222 H   0  0  0  0  0
   10.1506    3.0266   -6.8313 H   0  0  0  0  0
   10.7008    2.2593   -5.3284 H   0  0  0  0  0
   11.5408    5.0405   -6.3059 H   0  0  0  0  0
   12.0875    4.2771   -4.8114 H   0  0  0  0  0
    9.7205    4.2057   -3.9830 H   0  0  0  0  0
    9.1747    4.9714   -5.4764 H   0  0  0  0  0
   10.5973    6.9734   -4.9697 H   0  0  0  0  0
   11.1444    6.2056   -3.4769 H   0  0  0  0  0
    8.7691    6.1222   -2.6642 H   0  0  0  0  0
    8.2358    6.9053   -4.1403 H   0  0  0  0  0
    9.7010    8.9106   -3.5884 H   0  0  0  0  0
   10.1914    8.1057   -2.0993 H   0  0  0  0  0
    8.2227   10.6224   -2.9523 H   0  0  0  0  0
    5.7918    8.2213   -0.7689 H   0  0  0  0  0
    7.1732    9.1367    1.8228 H   0  0  0  0  0
    7.0698    7.4369    1.4405 H   0  0  0  0  0
    4.5165    6.7189    0.5332 H   0  0  0  0  0
    2.3073    6.4985    1.5579 H   0  0  0  0  0
    3.3772    9.4399    4.5194 H   0  0  0  0  0
    5.5856    9.6778    3.4895 H   0  0  0  0  0
    1.5934    5.6915    4.0869 H   0  0  0  0  0
   -2.0678    7.3870    5.5883 H   0  0  0  0  0
   -1.3840    9.6036    4.7345 H   0  0  0  0  0
    0.7762    9.8863    3.5786 H   0  0  0  0  0
   -0.1951    4.2295    4.8298 H   0  0  0  0  0
   -1.7585    4.8760    5.2328 H   0  0  0  0  0
    1.5379    4.1004    6.2973 H   0  0  0  0  0
    1.0427    3.7821    7.9539 H   0  0  0  0  0
    1.3519    6.1660    8.5724 H   0  0  0  0  0
    1.7817    6.5733    6.9209 H   0  0  0  0  0
    3.7333    4.9830    7.0378 H   0  0  0  0  0
    3.3220    4.6277    8.7164 H   0  0  0  0  0
    4.0951    7.3851    7.6230 H   0  0  0  0  0
    5.1274    6.3090    8.5787 H   0  0  0  0  0
    3.6862    7.0310    9.3147 H   0  0  0  0  0
   -4.4681    5.5561    7.9271 H   0  0  0  0  0
   -3.3082    5.5584    9.2648 H   0  0  0  0  0
   -3.8410    4.0062    8.5248 H   0  0  0  0  0
    5.7688   11.0003    1.2984 H   0  0  0  0  0
    4.4235   10.4895    0.2068 H   0  0  0  0  0
    5.3245   11.9909   -0.0818 H   0  0  0  0  0
    6.1194    8.6325   -3.9545 H   0  0  0  0  0
    7.5938    9.1248   -4.8050 H   0  0  0  0  0
    6.3019   10.2906   -4.5466 H   0  0  0  0  0
  1  2  1  0  0  0
  1 40  1  0  0  0
  1 41  1  0  0  0
  1 42  1  0  0  0
  2  3  1  0  0  0
  2 43  1  0  0  0
  2 44  1  0  0  0
  3  4  1  0  0  0
  3 45  1  0  0  0
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  4  5  1  0  0  0
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  4 48  1  0  0  0
  5  6  1  0  0  0
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  5 50  1  0  0  0
  6  7  1  0  0  0
  6 51  1  0  0  0
  6 52  1  0  0  0
  7 13  1  0  0  0
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  8  9  1  0  0  0
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  8 53  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
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 13 14  2  0  0  0
 15 16  1  0  0  0
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 24 28  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL48375

>  <PubChem CID>
44293203

>  <Formula>
C32H45N3O4

>  <Molecular Weight>
535.729000

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

>  <XlogP>
6.4

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CCCCCCN1C(C(=O)N(C(C1=O)CC2=CC=C(C=C2)C3=CC(=CC=C3)CN(CCCC)C(=O)OC)C)C

>  <Isomeric SMILES>
CCCCCCN1[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/C32H45N3O4/c1-6-8-10-11-20-35-24(3)30(36)33(4)29(31(35)37)22-25-15-17-27(18-16-25)28-14-12-13-26(21-28)23-34(19-9-7-2)32(38)39-5/h12-18,21,24,29H,6-11,19-20,22-23H2,1-5H3/t24-,29-/m0/s1

>  <InChI Key>
PDTFJQCKZCFYPO-OUTSHDOLSA-N

