
 CHEMBL308363

 93 96  0  0  0  0  0  0  0  0999 V2000
   14.0987    8.1081    3.9659 C   0  0  0  0  0
   14.4958    6.9068    4.8216 C   0  0  0  0  0
   13.4453    6.5442    5.9079 C   0  0  0  0  0
   12.0457    6.1636    5.3317 C   0  0  0  0  0
   11.0375    6.1480    6.0308 O   0  0  0  0  0
   12.0663    5.6925    4.0411 N   0  0  0  0  0
   10.9139    5.3692    3.2203 C   0  0  0  0  0
   11.4141    5.1330    1.7967 C   0  0  0  0  0
   10.3582    4.6243    0.8119 C   0  0  0  0  0
   10.9387    4.4020   -0.6067 C   0  0  0  0  0
   11.3152    5.7587   -1.2467 C   0  0  0  0  0
   10.5284    6.7046   -1.2450 O   0  0  0  0  0
   12.5833    5.8579   -1.7831 N   0  0  0  0  0
   12.9765    7.0737   -2.5146 C   0  0  0  0  0
   14.3879    7.5641   -2.1492 C   0  0  0  0  0
   15.5327    6.6040   -2.3844 C   0  0  0  0  0
   16.2475    6.6291   -3.5906 C   0  0  0  0  0
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   17.7308    4.9035   -2.7755 C   0  0  0  0  0
   17.0192    4.8608   -1.5777 C   0  0  0  0  0
   15.9265    5.7070   -1.3823 C   0  0  0  0  0
   12.8233    6.8505   -4.0352 C   0  0  0  0  0
   12.9279    5.7060   -4.4912 O   0  0  0  0  0
   12.6248    7.9536   -4.8651 N   0  0  0  0  0
   12.3157    9.3055   -4.4135 C   0  0  0  0  0
   12.4762    7.7125   -6.3036 C   0  0  0  0  0
   11.0446    7.6263   -6.7900 C   0  0  0  0  0
   10.6876    8.2165   -8.0135 C   0  0  0  0  0
    9.3917    8.0810   -8.5213 C   0  0  0  0  0
    8.4376    7.3520   -7.8158 C   0  0  0  0  0
    8.7784    6.7565   -6.6045 C   0  0  0  0  0
   10.0740    6.8859   -6.0992 C   0  0  0  0  0
   12.0422    3.4453   -0.5666 N   0  0  0  0  0
   12.0334    2.2526   -1.2557 C   0  0  0  0  0
   11.1490    1.9416   -2.0406 O   0  0  0  0  0
   13.1821    1.3964   -0.9659 C   0  0  0  0  0
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   14.8433   -0.1646   -1.1451 C   0  0  0  0  0
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   13.7667    0.4068   -1.8256 C   0  0  0  0  0
   13.8549    5.4349    6.7900 N   0  0  0  0  0
   15.0215    5.4753    7.5209 C   0  0  0  0  0
   15.9044    6.3063    7.3493 O   0  0  0  0  0
   15.1658    4.3792    8.5439 C   0  0  0  0  0
   14.7332    5.7767    3.9609 O   0  0  0  0  0
   14.8289    8.2551    3.1628 H   0  0  0  0  0
   14.0561    9.0179    4.5717 H   0  0  0  0  0
   13.1307    7.9780    3.4762 H   0  0  0  0  0
   15.4606    7.1575    5.2682 H   0  0  0  0  0
   13.2946    7.4228    6.5495 H   0  0  0  0  0
   12.9884    5.5587    3.6255 H   0  0  0  0  0
   10.2023    6.2041    3.2665 H   0  0  0  0  0
   10.4339    4.4791    3.6392 H   0  0  0  0  0
   12.2345    4.4083    1.8460 H   0  0  0  0  0
   11.8534    6.0671    1.4210 H   0  0  0  0  0
    9.5269    5.3389    0.7691 H   0  0  0  0  0
    9.9491    3.6781    1.1850 H   0  0  0  0  0
   10.1420    3.9908   -1.2383 H   0  0  0  0  0
   12.9884    4.9918   -2.1316 H   0  0  0  0  0
   12.2723    7.8548   -2.2164 H   0  0  0  0  0
   14.3969    7.8460   -1.0884 H   0  0  0  0  0
   14.6100    8.4923   -2.6928 H   0  0  0  0  0
   15.9660    7.3121   -4.3882 H   0  0  0  0  0
   17.8969    5.8169   -4.7179 H   0  0  0  0  0
   18.5870    4.2496   -2.9252 H   0  0  0  0  0
   17.3238    4.1737   -0.7933 H   0  0  0  0  0
   15.3953    5.6752   -0.4340 H   0  0  0  0  0
   12.5713    9.4773   -3.3682 H   0  0  0  0  0
   11.2450    9.4909   -4.5456 H   0  0  0  0  0
   12.8857   10.0198   -5.0169 H   0  0  0  0  0
   12.9937    6.7895   -6.5931 H   0  0  0  0  0
   12.9980    8.5325   -6.8154 H   0  0  0  0  0
   11.4202    8.7736   -8.5924 H   0  0  0  0  0
    9.1306    8.5340   -9.4751 H   0  0  0  0  0
    7.4328    7.2374   -8.2143 H   0  0  0  0  0
    8.0413    6.1751   -6.0559 H   0  0  0  0  0
   10.3205    6.3845   -5.1666 H   0  0  0  0  0
   12.8870    3.7030   -0.0747 H   0  0  0  0  0
   13.7831    1.8992    1.1492 H   0  0  0  0  0
   15.5546    0.1661    0.8190 H   0  0  0  0  0
   16.5008   -1.5737   -1.1647 H   0  0  0  0  0
   16.0013   -2.3184   -3.4850 H   0  0  0  0  0
   14.0910   -1.3615   -4.7267 H   0  0  0  0  0
   12.6553    0.3744   -3.6922 H   0  0  0  0  0
   13.0845    4.9064    7.1899 H   0  0  0  0  0
   15.4482    4.8263    9.5004 H   0  0  0  0  0
   15.9492    3.6884    8.2171 H   0  0  0  0  0
   14.2380    3.8225    8.6821 H   0  0  0  0  0
   15.1970    5.1268    4.5284 H   0  0  0  0  0
  1  2  1  0  0  0
  1 50  1  0  0  0
  1 51  1  0  0  0
  1 52  1  0  0  0
  2 49  1  0  0  0
  2  3  1  0  0  0
  2 53  1  0  0  0
  3 45  1  0  0  0
  3  4  1  0  0  0
  3 54  1  0  0  0
  4  6  1  0  0  0
  4  5  2  0  0  0
  6  7  1  0  0  0
  6 55  1  0  0  0
  7  8  1  0  0  0
  7 56  1  0  0  0
  7 57  1  0  0  0
  8  9  1  0  0  0
  8 58  1  0  0  0
  8 59  1  0  0  0
  9 10  1  0  0  0
  9 60  1  0  0  0
  9 61  1  0  0  0
 10 33  1  0  0  0
 10 11  1  0  0  0
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 11 13  1  0  0  0
 11 12  2  0  0  0
 13 14  1  0  0  0
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 14 22  1  0  0  0
 14 15  1  0  0  0
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 16 21  1  0  0  0
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 24 25  1  0  0  0
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 30 31  1  0  0  0
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 34 36  1  0  0  0
 34 35  2  0  0  0
 36 44  1  0  0  0
 36 37  2  0  0  0
 37 38  1  0  0  0
 37 83  1  0  0  0
 38 39  1  0  0  0
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 39 40  2  0  0  0
 40 41  1  0  0  0
 40 85  1  0  0  0
 41 42  2  0  0  0
 41 86  1  0  0  0
 42 43  1  0  0  0
 42 87  1  0  0  0
 43 44  2  0  0  0
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 45 46  1  0  0  0
 45 89  1  0  0  0
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 48 92  1  0  0  0
 49 93  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL308363

>  <PubChem CID>
44312951

>  <Formula>
C37H44N6O6

>  <Molecular Weight>
668.795000

>  <IUPAC Name>
N-[5-[[(3R)-2-acetamido-3-hydroxybutanoyl]amino]-1-[[(2R)-1-[benzyl(methyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]-1H-indole-3-carboxamide

>  <XlogP>
2.9

>  <Hydrogen Bond Donors>
6

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC(C(C(=O)NCCCC(C(=O)NC(CC1=CC=CC=C1)C(=O)N(C)CC2=CC=CC=C2)NC(=O)C3=CNC4=CC=CC=C43)NC(=O)C)O

>  <Isomeric SMILES>
C[C@H](C(C(=O)NCCCC(C(=O)N[C@H](CC1=CC=CC=C1)C(=O)N(C)CC2=CC=CC=C2)NC(=O)C3=CNC4=CC=CC=C43)NC(=O)C)O

>  <InChI Std. ID>
InChI=1S/C37H44N6O6/c1-24(44)33(40-25(2)45)36(48)38-20-12-19-31(41-34(46)29-22-39-30-18-11-10-17-28(29)30)35(47)42-32(21-26-13-6-4-7-14-26)37(49)43(3)23-27-15-8-5-9-16-27/h4-11,13-18,22,24,31-33,39,44H,12,19-21,23H2,1-3H3,(H,38,48)(H,40,45)(H,41,46)(H,42,47)/t24-,31?,32-,33?/m1/s1

>  <InChI Key>
CRJUWAZRRCGXQE-IFKBPXMASA-N

