
 CHEMBL31051

 73 75  0  0  0  0  0  0  0  0999 V2000
    1.1821    3.5395   -1.5673 C   0  0  0  0  0
    2.3126    2.8853   -0.7668 C   0  0  0  0  0
    1.7756    2.4365    0.5941 C   0  0  0  0  0
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    4.0582    0.9612   -0.8651 C   0  0  0  0  0
    4.5052   -0.2866   -1.6765 C   0  0  0  0  0
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    5.6533   -0.8929   -1.1866 N   0  0  0  0  0
    6.2532   -2.0929   -1.8057 C   0  0  0  0  0
    5.2284   -3.1968   -2.1453 C   0  0  0  0  0
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    6.6265   -6.5636   -2.7421 N   0  0  0  0  0
    6.4093   -6.6774   -1.3903 C   0  0  0  0  0
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    8.7626   -2.3626   -4.7274 C   0  0  0  0  0
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    6.0207    1.8503    0.5137 C   0  0  0  0  0
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    5.8826    0.8152    1.3856 N   0  0  0  0  0
    6.8717    0.5728    2.4108 C   0  0  0  0  0
    8.0043   -0.2667    1.8725 C   0  0  0  0  0
    9.1814    0.3465    1.4206 C   0  0  0  0  0
   10.2257   -0.4182    0.8998 C   0  0  0  0  0
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    8.9276   -2.4238    1.2421 C   0  0  0  0  0
    7.8832   -1.6600    1.7683 C   0  0  0  0  0
    1.5458    3.9034   -2.5336 H   0  0  0  0  0
    0.7655    4.3949   -1.0242 H   0  0  0  0  0
    0.3670    2.8317   -1.7548 H   0  0  0  0  0
    3.0823    3.6479   -0.5955 H   0  0  0  0  0
    1.0560    1.6178    0.4865 H   0  0  0  0  0
    1.2719    3.2639    1.1058 H   0  0  0  0  0
    2.5826    2.1001    1.2517 H   0  0  0  0  0
    3.3103    2.1229   -2.5313 H   0  0  0  0  0
    2.1299    1.0201   -1.8461 H   0  0  0  0  0
    3.6616    0.5553    0.0711 H   0  0  0  0  0
    6.3403   -0.2298   -0.8367 H   0  0  0  0  0
    6.9529   -2.4658   -1.0485 H   0  0  0  0  0
    4.8027   -3.0233   -3.1416 H   0  0  0  0  0
    4.3919   -3.1514   -1.4348 H   0  0  0  0  0
    6.2671   -5.0871   -4.2355 H   0  0  0  0  0
    6.9969   -7.3013   -3.3258 H   0  0  0  0  0
    7.0906   -8.6824   -0.8945 H   0  0  0  0  0
    6.4234   -8.4537    1.4890 H   0  0  0  0  0
    5.3722   -6.3737    2.3029 H   0  0  0  0  0
    4.9996   -4.4606    0.7691 H   0  0  0  0  0
    7.8970   -3.5387   -3.1838 H   0  0  0  0  0
    8.4528   -1.4466   -5.2431 H   0  0  0  0  0
    8.6222   -3.1935   -5.4282 H   0  0  0  0  0
   10.5424   -3.1820   -3.7907 H   0  0  0  0  0
   10.3711   -1.4473   -3.5896 H   0  0  0  0  0
   11.9884   -0.7965   -6.5061 H   0  0  0  0  0
    5.4034    2.5742   -1.2223 H   0  0  0  0  0
    5.3519    0.0125    1.0908 H   0  0  0  0  0
    6.3738    0.0454    3.2318 H   0  0  0  0  0
    7.2440    1.5229    2.8100 H   0  0  0  0  0
    9.2854    1.4302    1.4666 H   0  0  0  0  0
   11.1358    0.0706    0.5612 H   0  0  0  0  0
   10.9155   -2.3965    0.4088 H   0  0  0  0  0
    8.8271   -3.5041    1.1674 H   0  0  0  0  0
    6.9744   -2.1598    2.0948 H   0  0  0  0  0
  1  2  1  0  0  0
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  1 40  1  0  0  0
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  2  4  1  0  0  0
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  9 20  1  0  0  0
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  9 50  1  0  0  0
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 31 66  1  0  0  0
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 33 34  2  0  0  0
 33 38  1  0  0  0
 34 35  1  0  0  0
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 35 36  2  0  0  0
 35 70  1  0  0  0
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 37 38  2  0  0  0
 37 72  1  0  0  0
 38 73  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL31051

>  <PubChem CID>
44279408

>  <Formula>
C28H35N5O5

>  <Molecular Weight>
521.618000

>  <IUPAC Name>
3-[[(2R)-2-[[(2S)-2-(benzylcarbamoylamino)-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoic acid

>  <XlogP>
2.400

>  <Hydrogen Bond Donors>
6

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC(C)CC(C(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)NCCC(=O)O)NC(=O)NCC3=CC=CC=C3

>  <Isomeric SMILES>
CC(C)C[C@@H](C(=O)N[C@H](CC1=CNC2=CC=CC=C21)C(=O)NCCC(=O)O)NC(=O)NCC3=CC=CC=C3

>  <InChI Std. ID>
InChI=1S/C28H35N5O5/c1-18(2)14-23(33-28(38)31-16-19-8-4-3-5-9-19)27(37)32-24(26(36)29-13-12-25(34)35)15-20-17-30-22-11-7-6-10-21(20)22/h3-11,17-18,23-24,30H,12-16H2,1-2H3,(H,29,36)(H,32,37)(H,34,35)(H2,31,33,38)/t23-,24+/m0/s1

>  <InChI Key>
HDKNDQYKXXJCQF-BJKOFHAPSA-N

