
 CHEMBL412602

 88 90  0  0  0  0  0  0  0  0999 V2000
    5.4729    4.3098   -9.3013 C   0  0  0  0  0
    6.1643    3.9932   -7.9845 C   0  0  0  0  0
    5.5495    4.7756   -6.8211 C   0  0  0  0  0
    6.2159    4.3980   -5.4944 C   0  0  0  0  0
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    4.1766    4.7524   -4.0430 C   0  0  0  0  0
    3.2195    5.1168   -4.7108 O   0  0  0  0  0
    3.9949    3.8466   -3.0523 O   0  0  0  0  0
    6.4219    4.7359   -3.0764 N   0  0  0  0  0
    7.5704    5.3721   -2.6727 C   0  0  0  0  0
    8.0088    6.3703   -3.2468 O   0  0  0  0  0
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    7.7447    0.9345   -4.0863 N   0  0  0  0  0
    6.9649    0.6667   -2.9850 C   0  0  0  0  0
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    5.9164    3.7238  -10.1127 H   0  0  0  0  0
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    6.0823    2.9168   -7.7913 H   0  0  0  0  0
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    3.0306    3.6619   -3.0835 H   0  0  0  0  0
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    9.9610    3.8444   -2.4629 H   0  0  0  0  0
    7.7064    0.4395   -4.9657 H   0  0  0  0  0
    5.6917   -0.9881   -3.5996 H   0  0  0  0  0
    4.5623   -1.0996   -1.3876 H   0  0  0  0  0
    5.1995    0.4474    0.4273 H   0  0  0  0  0
    6.9769    2.1362    0.0872 H   0  0  0  0  0
    9.2957    6.6365   -1.4629 H   0  0  0  0  0
   10.2502    7.8259    0.2867 H   0  0  0  0  0
   11.3031    6.1517    2.6496 H   0  0  0  0  0
    9.7034    6.8698    2.6557 H   0  0  0  0  0
   12.3463    8.3987    2.6023 H   0  0  0  0  0
    9.4728    9.4772    2.7225 H   0  0  0  0  0
   10.6028    9.7237    1.3841 H   0  0  0  0  0
   10.9434   10.4368    2.9557 H   0  0  0  0  0
   10.2381    8.1205    4.7933 H   0  0  0  0  0
   11.7310    9.0704    4.8761 H   0  0  0  0  0
   11.8140    7.3075    4.7634 H   0  0  0  0  0
   12.3220    5.7083    0.2600 H   0  0  0  0  0
   16.1408    7.7734   -0.7625 H   0  0  0  0  0
   16.9172    7.0698    1.5160 H   0  0  0  0  0
   15.2578    6.6517    1.9487 H   0  0  0  0  0
   17.0061    5.3426   -0.1846 H   0  0  0  0  0
   16.4114    4.6142    1.2997 H   0  0  0  0  0
   15.1305    3.8990   -0.7655 H   0  0  0  0  0
   14.1440    4.5855    0.5169 H   0  0  0  0  0
   13.3620    5.5370   -1.5606 H   0  0  0  0  0
   16.2602    6.2039   -2.2400 H   0  0  0  0  0
   14.8527    6.8599   -3.0810 H   0  0  0  0  0
   15.1547    5.1130   -3.0687 H   0  0  0  0  0
   14.7715    9.1801    1.5577 H   0  0  0  0  0
   14.9972    9.8493   -0.0784 H   0  0  0  0  0
   16.3935    9.4535    0.9240 H   0  0  0  0  0
  1  2  1  0  0  0
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  1 44  1  0  0  0
  1 45  1  0  0  0
  2  3  1  0  0  0
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  6  7  2  0  0  0
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M  END

>  <Chemical Name>
CHEMBL412602

>  <PubChem CID>
44314751

>  <Formula>
C31H46ClN5O5

>  <Molecular Weight>
604.189000

>  <IUPAC Name>
2-[[(2R)-3-(2-chloro-1H-indol-3-yl)-2-[[2-[[(2R,6S)-2,6-dimethylpiperidine-1-carbonyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]hexanoic acid

>  <XlogP>
6.2

>  <Hydrogen Bond Donors>
5

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCCCC(C(=O)O)NC(=O)C(CC1=C(NC2=CC=CC=C21)Cl)NC(=O)C(CC(C)C)NC(=O)N3C(CCCC3C)C

>  <Isomeric SMILES>
CCCCC(C(=O)O)NC(=O)[C@@H](CC1=C(NC2=CC=CC=C21)Cl)NC(=O)C(CC(C)C)NC(=O)N3[C@@H](CCC[C@@H]3C)C

>  <InChI Std. ID>
InChI=1S/C31H46ClN5O5/c1-6-7-14-24(30(40)41)34-29(39)26(17-22-21-13-8-9-15-23(21)33-27(22)32)35-28(38)25(16-18(2)3)36-31(42)37-19(4)11-10-12-20(37)5/h8-9,13,15,18-20,24-26,33H,6-7,10-12,14,16-17H2,1-5H3,(H,34,39)(H,35,38)(H,36,42)(H,40,41)/t19-,20+,24?,25?,26-/m1/s1

>  <InChI Key>
GWMBPTBOMGCAGT-XAWXLUDDSA-N

