
 CHEMBL294735

 72 77  0  0  0  0  0  0  0  0999 V2000
    0.9145   -0.4847    0.7175 C   0  0  0  0  0
    2.2671   -0.1976    0.0497 C   0  0  0  0  0
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    3.8025    3.5828    3.4986 C   0  0  0  0  0
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    3.9037    0.6297   -1.7231 H   0  0  0  0  0
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    3.7233    1.0017   -5.4866 H   0  0  0  0  0
    6.2063    0.7831   -5.2620 H   0  0  0  0  0
    8.2772    1.8386   -4.4322 H   0  0  0  0  0
    8.1780    3.5499   -2.6408 H   0  0  0  0  0
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    1.9577    1.9301   -0.2237 H   0  0  0  0  0
    5.3043    3.2561    1.9402 H   0  0  0  0  0
    4.8571    5.3719    0.7049 H   0  0  0  0  0
    2.4483    5.6703    1.2509 H   0  0  0  0  0
    3.3785    7.0862    1.7305 H   0  0  0  0  0
    1.7950    6.4180    3.5404 H   0  0  0  0  0
    3.9670    7.4636    4.1896 H   0  0  0  0  0
    3.4564    6.2904    5.4011 H   0  0  0  0  0
    5.8794    6.0066    4.8573 H   0  0  0  0  0
    6.5407    5.2626    2.5679 H   0  0  0  0  0
    5.7814    6.8507    2.5055 H   0  0  0  0  0
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    4.5339    4.0004    5.4990 H   0  0  0  0  0
    3.6078    2.5299    3.7291 H   0  0  0  0  0
    2.1172    4.2364    4.7027 H   0  0  0  0  0
    1.7163    3.9778    3.0085 H   0  0  0  0  0
  1  2  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL294735

>  <PubChem CID>
44303488

>  <Formula>
C29H35N5O3

>  <Molecular Weight>
501.631000

>  <IUPAC Name>
2-adamantyl N-[3-(benzotriazol-1-yl)-2-methyl-1-oxo-1-(2-phenylethylamino)propan-2-yl]carbamate

>  <XlogP>
4.7

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC(CN1C2=CC=CC=C2N=N1)(C(=O)NCCC3=CC=CC=C3)NC(=O)OC4C5CC6CC(C5)CC4C6

>  <Isomeric SMILES>
CC(CN1C2=CC=CC=C2N=N1)(C(=O)NCCC3=CC=CC=C3)NC(=O)OC4C5CC6CC(C5)CC4C6

>  <InChI Std. ID>
InChI=1S/C29H35N5O3/c1-29(18-34-25-10-6-5-9-24(25)32-33-34,27(35)30-12-11-19-7-3-2-4-8-19)31-28(36)37-26-22-14-20-13-21(16-22)17-23(26)15-20/h2-10,20-23,26H,11-18H2,1H3,(H,30,35)(H,31,36)

>  <InChI Key>
FSNWQBMLDARLKU-UHFFFAOYSA-N

