
 CHEMBL2114308

 58 61  0  0  0  0  0  0  0  0999 V2000
   11.2298   -4.7613   -0.4264 C   0  0  0  0  0
    9.8135   -4.7464    0.0696 C   0  0  0  0  0
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    6.2635   -4.6604   -1.3539 C   0  0  0  0  0
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    4.5375   -9.1934   -2.3003 C   0  0  0  0  0
    5.0964   -9.5138   -3.5074 N   0  0  0  0  0
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    7.9575   -4.6750    3.3940 C   0  0  0  0  0
   11.3173   -5.3744   -1.3292 H   0  0  0  0  0
   11.9048   -5.1877    0.3226 H   0  0  0  0  0
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    5.7380   -3.7012   -1.2867 H   0  0  0  0  0
    2.6065   -6.2894    0.1967 H   0  0  0  0  0
    1.8511   -7.0690   -1.9727 H   0  0  0  0  0
    2.1025   -8.4704   -0.9495 H   0  0  0  0  0
    4.9083   -9.6474   -1.3911 H   0  0  0  0  0
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    8.2389   -5.6426    3.8208 H   0  0  0  0  0
  1  2  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  2  7  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  3 36  1  0  0  0
  4  5  2  0  0  0
  4 32  1  0  0  0
  5  6  1  0  0  0
  5 37  1  0  0  0
  6  7  2  0  0  0
  6  8  1  0  0  0
  7 38  1  0  0  0
  8  9  1  0  0  0
  8 39  1  0  0  0
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  9 10  1  0  0  0
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 32 58  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2114308

>  <PubChem CID>
10410206

>  <Formula>
C27H26N2O3

>  <Molecular Weight>
426.516000

>  <IUPAC Name>
(3,5-dimethylphenyl)methyl (2R)-2-benzamido-3-(1H-indol-3-yl)propanoate

>  <XlogP>
5.300

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CC1=CC(=CC(=C1)COC(=O)C(CC2=CNC3=CC=CC=C32)NC(=O)C4=CC=CC=C4)C

>  <Isomeric SMILES>
CC1=CC(=CC(=C1)COC(=O)[C@@H](CC2=CNC3=CC=CC=C32)NC(=O)C4=CC=CC=C4)C

>  <InChI Std. ID>
InChI=1S/C27H26N2O3/c1-18-12-19(2)14-20(13-18)17-32-27(31)25(29-26(30)21-8-4-3-5-9-21)15-22-16-28-24-11-7-6-10-23(22)24/h3-14,16,25,28H,15,17H2,1-2H3,(H,29,30)/t25-/m1/s1

>  <InChI Key>
BKFSYSKVGGJRTB-RUZDIDTESA-N

