
 CHEMBL44686

 68 70  0  0  0  0  0  0  0  0999 V2000
    4.7621   -2.2139    0.7577 C   0  0  0  0  0
    5.4109   -0.9997    1.4351 C   0  0  0  0  0
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    9.3179   -1.0455   -3.8355 C   0  0  0  0  0
    9.5961   -0.3840   -2.6351 C   0  0  0  0  0
    3.7390   -2.3744    1.1096 H   0  0  0  0  0
    5.3275   -3.1283    0.9657 H   0  0  0  0  0
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    7.0013   -0.7174   -0.0387 H   0  0  0  0  0
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    4.5864    0.3081   -0.0352 H   0  0  0  0  0
    2.7200    1.8199   -0.0430 H   0  0  0  0  0
    0.3578    2.0573    0.6115 H   0  0  0  0  0
   -0.5192    0.8364    2.5858 H   0  0  0  0  0
    0.9998   -0.5869    3.9319 H   0  0  0  0  0
    3.3618   -0.8242    3.3146 H   0  0  0  0  0
    6.6461    3.2803    2.1245 H   0  0  0  0  0
    6.6247    3.9755   -1.6962 H   0  0  0  0  0
    7.1778    5.5985   -1.3686 H   0  0  0  0  0
    5.6297    5.0314   -0.7014 H   0  0  0  0  0
    8.3060    6.2375    0.7097 H   0  0  0  0  0
    8.3457    5.1930    2.1031 H   0  0  0  0  0
    6.2289    7.5440    0.1443 H   0  0  0  0  0
    4.2505    8.6759    1.0804 H   0  0  0  0  0
    3.3855    8.0388    3.3156 H   0  0  0  0  0
    4.5207    6.2634    4.6219 H   0  0  0  0  0
    6.4996    5.1183    3.7072 H   0  0  0  0  0
    7.7945    2.0841   -1.0251 H   0  0  0  0  0
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   10.8101    1.6278    0.6706 H   0  0  0  0  0
   11.4391    0.4790   -0.5156 H   0  0  0  0  0
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    8.6639    1.6406   -5.8050 H   0  0  0  0  0
    8.7759   -0.8356   -5.9091 H   0  0  0  0  0
    9.3646   -2.1307   -3.8793 H   0  0  0  0  0
    9.8506   -0.9891   -1.7692 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  4  1  0  0  0
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  2 38  1  0  0  0
  3 39  1  0  0  0
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  5  6  2  0  0  0
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 34 68  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL44686

>  <PubChem CID>
10504093

>  <Formula>
C29H34N2O3

>  <Molecular Weight>
458.602000

>  <IUPAC Name>
[(1R)-2-methyl-1-phenylpropyl] N-[(2R)-2-methyl-1-oxo-3-phenyl-1-[[(1S)-1-phenylethyl]amino]propan-2-yl]carbamate

>  <XlogP>
6.2

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
3

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

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

>  <InChI Std. ID>
InChI=1S/C29H34N2O3/c1-21(2)26(25-18-12-7-13-19-25)34-28(33)31-29(4,20-23-14-8-5-9-15-23)27(32)30-22(3)24-16-10-6-11-17-24/h5-19,21-22,26H,20H2,1-4H3,(H,30,32)(H,31,33)/t22-,26+,29+/m0/s1

>  <InChI Key>
BDGXZMAYXTZKCG-GZWANVBQSA-N

