
 CHEMBL76455

 72 76  0  0  0  0  0  0  0  0999 V2000
    0.8435    1.1953   -0.3082 C   0  0  0  0  0
    2.2746    1.6743   -0.5094 C   0  0  0  0  0
    3.2509    0.8859    0.3745 C   0  0  0  0  0
    4.7528    1.3258    0.3147 C   0  0  0  0  0
    5.6255    0.3570    1.1775 C   0  0  0  0  0
    5.2144    0.2738    2.6290 C   0  0  0  0  0
    4.2543   -0.5777    3.1473 C   0  0  0  0  0
    4.1016   -0.3046    4.4779 N   0  0  0  0  0
    4.9751    0.6838    4.8613 C   0  0  0  0  0
    5.1617    1.2778    6.1155 C   0  0  0  0  0
    6.1598    2.2479    6.2310 C   0  0  0  0  0
    6.9453    2.5985    5.1366 C   0  0  0  0  0
    6.7384    2.0001    3.8873 C   0  0  0  0  0
    5.7216    1.0346    3.7345 C   0  0  0  0  0
    5.1852    1.1885   -1.1856 C   0  0  0  0  0
    5.4535    0.1005   -1.6923 O   0  0  0  0  0
    5.0129    2.3330   -1.9428 N   0  0  0  0  0
    5.1450    2.3803   -3.3952 C   0  0  0  0  0
    3.9596    3.2022   -3.9235 C   0  0  0  0  0
    6.5040    2.9052   -3.8542 C   0  0  0  0  0
    6.6620    3.5592   -5.0907 C   0  0  0  0  0
    7.9173    3.9870   -5.5345 C   0  0  0  0  0
    9.0473    3.7578   -4.7580 C   0  0  0  0  0
    8.9220    3.0944   -3.5424 C   0  0  0  0  0
    7.6663    2.6656   -3.1010 C   0  0  0  0  0
    4.8471    2.7208    0.7892 N   0  0  0  0  0
    6.0060    3.4323    0.8314 C   0  0  0  0  0
    7.0573    3.1205    0.2973 O   0  0  0  0  0
    5.7628    4.5747    1.4967 O   0  0  0  0  0
    6.7172    5.6255    1.3185 C   0  0  0  0  0
    5.9121    6.8568    1.1132 C   0  0  0  0  0
    4.6532    7.0800    0.5877 C   0  0  0  0  0
    4.4018    8.4685    0.7038 C   0  0  0  0  0
    3.3270    9.3210    0.3984 C   0  0  0  0  0
    3.4548   10.6880    0.6791 C   0  0  0  0  0
    4.6264   11.2005    1.2434 C   0  0  0  0  0
    5.7081   10.3673    1.5516 C   0  0  0  0  0
    5.5481    9.0128    1.2707 C   0  0  0  0  0
    6.4683    8.0367    1.5138 O   0  0  0  0  0
    0.1608    1.7639   -0.9472 H   0  0  0  0  0
    0.5259    1.3250    0.7311 H   0  0  0  0  0
    0.7474    0.1360   -0.5681 H   0  0  0  0  0
    2.3292    2.7444   -0.2818 H   0  0  0  0  0
    2.5228    1.5422   -1.5655 H   0  0  0  0  0
    3.1775   -0.1762    0.1039 H   0  0  0  0  0
    2.8859    0.9804    1.4039 H   0  0  0  0  0
    6.6820    0.6470    1.1208 H   0  0  0  0  0
    5.5808   -0.6570    0.7567 H   0  0  0  0  0
    3.6445   -1.3342    2.6704 H   0  0  0  0  0
    3.4483   -0.7636    5.0974 H   0  0  0  0  0
    4.5598    0.9954    6.9732 H   0  0  0  0  0
    6.3323    2.7260    7.1926 H   0  0  0  0  0
    7.7305    3.3416    5.2518 H   0  0  0  0  0
    7.3719    2.2738    3.0490 H   0  0  0  0  0
    4.9562    3.2115   -1.4461 H   0  0  0  0  0
    5.0479    1.3586   -3.7820 H   0  0  0  0  0
    4.0662    4.2637   -3.6681 H   0  0  0  0  0
    3.0152    2.8567   -3.4891 H   0  0  0  0  0
    3.8575    3.1199   -5.0099 H   0  0  0  0  0
    5.8136    3.7391   -5.7452 H   0  0  0  0  0
    8.0104    4.4895   -6.4938 H   0  0  0  0  0
   10.0241    4.0832   -5.1043 H   0  0  0  0  0
    9.8014    2.8967   -2.9351 H   0  0  0  0  0
    7.6161    2.1279   -2.1567 H   0  0  0  0  0
    4.1925    3.0094    1.5070 H   0  0  0  0  0
    7.3717    5.4695    0.4516 H   0  0  0  0  0
    7.3259    5.6997    2.2249 H   0  0  0  0  0
    3.9882    6.3236    0.1962 H   0  0  0  0  0
    2.4128    8.9308   -0.0382 H   0  0  0  0  0
    2.6274   11.3582    0.4551 H   0  0  0  0  0
    4.6989   12.2660    1.4507 H   0  0  0  0  0
    6.6212   10.7476    1.9920 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
  3 46  1  0  0  0
  4 26  1  0  0  0
  4 15  1  0  0  0
  4  5  1  0  0  0
  5  6  1  0  0  0
  5 47  1  0  0  0
  5 48  1  0  0  0
  6 14  1  0  0  0
  6  7  2  0  0  0
  7  8  1  0  0  0
  7 49  1  0  0  0
  8  9  1  0  0  0
  8 50  1  0  0  0
  9 14  1  0  0  0
  9 10  2  0  0  0
 10 11  1  0  0  0
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 11 12  2  0  0  0
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 15 17  1  0  0  0
 15 16  2  0  0  0
 17 18  1  0  0  0
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 18 20  1  0  0  0
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 19 59  1  0  0  0
 20 21  2  0  0  0
 20 25  1  0  0  0
 21 22  1  0  0  0
 21 60  1  0  0  0
 22 23  2  0  0  0
 22 61  1  0  0  0
 23 24  1  0  0  0
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 24 25  2  0  0  0
 24 63  1  0  0  0
 25 64  1  0  0  0
 26 27  1  0  0  0
 26 65  1  0  0  0
 27 29  1  0  0  0
 27 28  2  0  0  0
 29 30  1  0  0  0
 30 31  1  0  0  0
 30 66  1  0  0  0
 30 67  1  0  0  0
 31 39  1  0  0  0
 31 32  2  0  0  0
 32 33  1  0  0  0
 32 68  1  0  0  0
 33 38  1  0  0  0
 33 34  2  0  0  0
 34 35  1  0  0  0
 34 69  1  0  0  0
 35 36  2  0  0  0
 35 70  1  0  0  0
 36 37  1  0  0  0
 36 71  1  0  0  0
 37 38  2  0  0  0
 37 72  1  0  0  0
 38 39  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL76455

>  <PubChem CID>
11016806

>  <Formula>
C32H33N3O4

>  <Molecular Weight>
523.633000

>  <IUPAC Name>
1-benzofuran-2-ylmethyl N-[(2R)-2-(1H-indol-3-ylmethyl)-1-oxo-1-[[(1S)-1-phenylethyl]amino]pentan-2-yl]carbamate

>  <XlogP>
6.3

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CCCC(CC1=CNC2=CC=CC=C21)(C(=O)NC(C)C3=CC=CC=C3)NC(=O)OCC4=CC5=CC=CC=C5O4

>  <Isomeric SMILES>
CCC[C@@](CC1=CNC2=CC=CC=C21)(C(=O)N[C@@H](C)C3=CC=CC=C3)NC(=O)OCC4=CC5=CC=CC=C5O4

>  <InChI Std. ID>
InChI=1S/C32H33N3O4/c1-3-17-32(19-25-20-33-28-15-9-8-14-27(25)28,30(36)34-22(2)23-11-5-4-6-12-23)35-31(37)38-21-26-18-24-13-7-10-16-29(24)39-26/h4-16,18,20,22,33H,3,17,19,21H2,1-2H3,(H,34,36)(H,35,37)/t22-,32+/m0/s1

>  <InChI Key>
ACTGOTBFGXZMMT-GHRAFVERSA-N

