
 CHEMBL3754533

 73 75  0  0  0  0  0  0  0  0999 V2000
    6.0552   -2.5548    3.6090 C   0  0  0  0  0
    6.2472   -1.4793    2.5502 C   0  0  0  0  0
    4.9737   -0.6606    2.2328 C   0  0  0  0  0
    4.4342    0.0437    3.4868 C   0  0  0  0  0
    5.2527    0.3390    1.0789 C   0  0  0  0  0
    3.9756    1.0822    0.6290 C   0  0  0  0  0
    3.7237    2.2284    1.0035 O   0  0  0  0  0
    3.1299    0.3539   -0.1759 N   0  0  0  0  0
    1.8869    0.9155   -0.6571 C   0  0  0  0  0
    1.2833    0.0709   -1.7542 C   0  0  0  0  0
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   -0.0632   -1.7831   -2.5647 C   0  0  0  0  0
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    0.1127   -1.4626   -0.0870 C   0  0  0  0  0
    6.2527    1.3316    1.4644 N   0  0  0  0  0
    7.5628    1.2550    1.0423 C   0  0  0  0  0
    7.9423    0.4168    0.2310 O   0  0  0  0  0
    8.4905    2.3716    1.5600 C   0  0  0  0  0
    8.1788    3.6839    0.8286 C   0  0  0  0  0
    9.1005    4.8698    1.2006 C   0  0  0  0  0
   10.5949    4.6071    0.9513 C   0  0  0  0  0
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   10.4872    5.7772   -1.2812 C   0  0  0  0  0
    9.0134    6.0946   -1.0439 C   0  0  0  0  0
    8.6723    6.1424    0.4457 C   0  0  0  0  0
    8.3424    2.5236    3.0061 N   0  0  0  0  0
    9.2286    1.9390    3.8887 C   0  0  0  0  0
   10.2050    1.2984    3.5123 O   0  0  0  0  0
    8.9421    2.1738    5.2819 C   0  0  0  0  0
    9.6830    1.9359    6.4177 C   0  0  0  0  0
    8.8737    2.4065    7.4645 C   0  0  0  0  0
    7.7101    2.8870    7.0200 N   0  0  0  0  0
    7.7557    2.7429    5.6419 O   0  0  0  0  0
    6.9597   -3.1676    3.6843 H   0  0  0  0  0
    5.2172   -3.2118    3.3598 H   0  0  0  0  0
    5.8780   -2.1164    4.5956 H   0  0  0  0  0
    6.5976   -1.9615    1.6294 H   0  0  0  0  0
    7.0533   -0.8173    2.8880 H   0  0  0  0  0
    4.1977   -1.3598    1.8938 H   0  0  0  0  0
    5.1853    0.7043    3.9325 H   0  0  0  0  0
    4.1320   -0.6827    4.2474 H   0  0  0  0  0
    3.5468    0.6419    3.2584 H   0  0  0  0  0
    5.6225   -0.2144    0.2066 H   0  0  0  0  0
    3.4076   -0.5573   -0.5187 H   0  0  0  0  0
    2.0732    1.9349   -1.0170 H   0  0  0  0  0
    1.2001    1.0141    0.1909 H   0  0  0  0  0
    2.2012    1.2611   -3.3185 H   0  0  0  0  0
    1.2545   -0.0542   -5.1740 H   0  0  0  0  0
   -0.2039   -2.0029   -4.7037 H   0  0  0  0  0
   -0.7089   -2.6399   -2.3809 H   0  0  0  0  0
    1.0058   -1.5173    0.5427 H   0  0  0  0  0
   -0.3523   -2.4543   -0.0681 H   0  0  0  0  0
   -0.5965   -0.7485    0.3433 H   0  0  0  0  0
    5.9101    2.1629    1.9306 H   0  0  0  0  0
    9.5100    2.0426    1.3342 H   0  0  0  0  0
    7.1421    3.9796    1.0402 H   0  0  0  0  0
    8.2170    3.4934   -0.2504 H   0  0  0  0  0
    8.9710    5.0678    2.2728 H   0  0  0  0  0
   10.9302    3.6990    1.4617 H   0  0  0  0  0
   11.1727    5.4278    1.3973 H   0  0  0  0  0
   12.0202    4.4007   -0.6525 H   0  0  0  0  0
   10.4698    3.6388   -0.9787 H   0  0  0  0  0
   11.0954    6.6296   -0.9539 H   0  0  0  0  0
   10.6693    5.6516   -2.3545 H   0  0  0  0  0
    8.7693    7.0587   -1.5045 H   0  0  0  0  0
    8.3918    5.3452   -1.5469 H   0  0  0  0  0
    9.1797    7.0063    0.8946 H   0  0  0  0  0
    7.5970    6.3154    0.5718 H   0  0  0  0  0
    7.5194    2.9741    3.3856 H   0  0  0  0  0
   10.6717    1.5033    6.4645 H   0  0  0  0  0
    9.0783    2.4247    8.5257 H   0  0  0  0  0
  1  2  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  2  3  1  0  0  0
  2 39  1  0  0  0
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  3  5  1  0  0  0
  3  4  1  0  0  0
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  4 42  1  0  0  0
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  5 17  1  0  0  0
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  6  8  1  0  0  0
  6  7  2  0  0  0
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 20 21  1  0  0  0
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 28 29  1  0  0  0
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 29 31  1  0  0  0
 29 30  2  0  0  0
 31 32  2  0  0  0
 31 35  1  0  0  0
 32 33  1  0  0  0
 32 72  1  0  0  0
 33 34  2  0  0  0
 33 73  1  0  0  0
 34 35  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3754533

>  <PubChem CID>
56639734

>  <Formula>
C27H38N4O4

>  <Molecular Weight>
482.625000

>  <IUPAC Name>
N-[(2S)-3-cyclohexyl-1-[[(2S,3S)-3-methyl-1-[(2-methylphenyl)methylamino]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-1,2-oxazole-5-carboxamide

>  <XlogP>
5.4

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCC(C)C(C(=O)NCC1=CC=CC=C1C)NC(=O)C(CC2CCCCC2)NC(=O)C3=CC=NO3

>  <Isomeric SMILES>
CC[C@H](C)[C@@H](C(=O)NCC1=CC=CC=C1C)NC(=O)[C@H](CC2CCCCC2)NC(=O)C3=CC=NO3

>  <InChI Std. ID>
InChI=1S/C27H38N4O4/c1-4-18(2)24(27(34)28-17-21-13-9-8-10-19(21)3)31-25(32)22(16-20-11-6-5-7-12-20)30-26(33)23-14-15-29-35-23/h8-10,13-15,18,20,22,24H,4-7,11-12,16-17H2,1-3H3,(H,28,34)(H,30,33)(H,31,32)/t18-,22-,24-/m0/s1

>  <InChI Key>
ISWOHFGFOKJXKD-OEOAZWSVSA-N

