
 CHEMBL77468

 88 90  0  0  0  0  0  0  0  0999 V2000
    1.1685    5.1752    2.3035 C   0  0  0  0  0
    1.8545    4.6571    3.5578 C   0  0  0  0  0
    2.4614    3.2641    3.3848 C   0  0  0  0  0
    3.6046    3.1530    2.3684 C   0  0  0  0  0
    4.8339    4.0395    2.6204 C   0  0  0  0  0
    5.5118    3.6902    3.9547 C   0  0  0  0  0
    5.0611    3.8994    5.0702 O   0  0  0  0  0
    6.6807    3.0248    3.8150 O   0  0  0  0  0
    5.7788    3.8485    1.5078 N   0  0  0  0  0
    6.7105    4.8251    1.2104 C   0  0  0  0  0
    6.7106    5.9344    1.7432 O   0  0  0  0  0
    7.6639    4.4635    0.0541 C   0  0  0  0  0
    6.8639    4.6513   -1.2472 C   0  0  0  0  0
    7.6188    4.3507   -2.5089 C   0  0  0  0  0
    8.2711    5.2426   -3.3345 C   0  0  0  0  0
    8.8195    4.5669   -4.3821 N   0  0  0  0  0
    8.4776    3.2365   -4.3185 C   0  0  0  0  0
    8.7606    2.1920   -5.2019 C   0  0  0  0  0
    8.2554    0.9266   -4.8949 C   0  0  0  0  0
    7.5052    0.7175   -3.7403 C   0  0  0  0  0
    7.2408    1.7744   -2.8594 C   0  0  0  0  0
    7.7294    3.0666   -3.1482 C   0  0  0  0  0
    8.3795    7.0958   -3.1335 Br  0  0  0  0  0
    8.8247    5.3492    0.1536 N   0  0  0  0  0
   10.0656    4.8807    0.5452 C   0  0  0  0  0
   10.3168    3.6806    0.6369 O   0  0  0  0  0
   11.1715    5.9628    0.5978 C   0  0  0  0  0
   11.6594    6.2109   -0.8405 C   0  0  0  0  0
   12.7901    7.2445   -1.0007 C   0  0  0  0  0
   14.0742    6.8205   -0.2903 C   0  0  0  0  0
   13.0716    7.4623   -2.4917 C   0  0  0  0  0
   10.6500    7.1925    1.2064 N   0  0  0  0  0
   10.9733    7.5309    2.4946 C   0  0  0  0  0
   11.7173    6.8314    3.1770 O   0  0  0  0  0
   10.4236    8.7148    2.9696 N   0  0  0  0  0
   10.9671    9.2334    4.2222 C   0  0  0  0  0
   10.4493    8.5280    5.4753 C   0  0  0  0  0
    9.0109    8.0111    5.4423 C   0  0  0  0  0
    7.9300    9.0828    5.3329 C   0  0  0  0  0
    7.4788    9.4151    3.9090 C   0  0  0  0  0
    8.4336   10.3053    3.1162 C   0  0  0  0  0
    9.4439    9.5355    2.2576 C   0  0  0  0  0
    0.6780    6.1316    2.5118 H   0  0  0  0  0
    0.4029    4.4735    1.9568 H   0  0  0  0  0
    1.8839    5.3366    1.4922 H   0  0  0  0  0
    1.1095    4.6084    4.3616 H   0  0  0  0  0
    2.6156    5.3727    3.8854 H   0  0  0  0  0
    1.6670    2.5702    3.0806 H   0  0  0  0  0
    2.8050    2.9064    4.3617 H   0  0  0  0  0
    3.2101    3.3658    1.3662 H   0  0  0  0  0
    3.9224    2.1016    2.3407 H   0  0  0  0  0
    4.5623    5.0998    2.6504 H   0  0  0  0  0
    7.0130    2.9276    4.7327 H   0  0  0  0  0
    6.0886    2.8941    1.3599 H   0  0  0  0  0
    7.9811    3.4203    0.1636 H   0  0  0  0  0
    6.4657    5.6730   -1.2916 H   0  0  0  0  0
    5.9756    4.0051   -1.2215 H   0  0  0  0  0
    9.3539    4.9899   -5.1266 H   0  0  0  0  0
    9.3428    2.3522   -6.1042 H   0  0  0  0  0
    8.4486    0.0946   -5.5686 H   0  0  0  0  0
    7.1180   -0.2748   -3.5229 H   0  0  0  0  0
    6.6484    1.5924   -1.9674 H   0  0  0  0  0
    8.6296    6.3149    0.3954 H   0  0  0  0  0
   11.9825    5.5574    1.2117 H   0  0  0  0  0
   10.8102    6.5436   -1.4463 H   0  0  0  0  0
   11.9796    5.2545   -1.2762 H   0  0  0  0  0
   12.4649    8.2049   -0.5828 H   0  0  0  0  0
   14.4127    5.8374   -0.6346 H   0  0  0  0  0
   13.9323    6.7740    0.7933 H   0  0  0  0  0
   14.8785    7.5392   -0.4832 H   0  0  0  0  0
   13.4179    6.5396   -2.9702 H   0  0  0  0  0
   13.8406    8.2283   -2.6364 H   0  0  0  0  0
   12.1686    7.7956   -3.0146 H   0  0  0  0  0
   10.3246    7.9177    0.5903 H   0  0  0  0  0
   10.8017   10.3127    4.2859 H   0  0  0  0  0
   12.0597    9.1223    4.1931 H   0  0  0  0  0
   11.0985    7.6663    5.6772 H   0  0  0  0  0
   10.5825    9.1986    6.3341 H   0  0  0  0  0
    8.8867    7.2524    4.6612 H   0  0  0  0  0
    8.8518    7.4821    6.3918 H   0  0  0  0  0
    7.0440    8.6947    5.8541 H   0  0  0  0  0
    8.2216    9.9916    5.8720 H   0  0  0  0  0
    7.2456    8.4991    3.3538 H   0  0  0  0  0
    6.5307    9.9619    4.0009 H   0  0  0  0  0
    7.8280   10.9025    2.4215 H   0  0  0  0  0
    8.9163   11.0350    3.7743 H   0  0  0  0  0
    8.8829    8.9151    1.5517 H   0  0  0  0  0
   10.0226   10.2545    1.6650 H   0  0  0  0  0
  1  2  1  0  0  0
  1 43  1  0  0  0
  1 44  1  0  0  0
  1 45  1  0  0  0
  2  3  1  0  0  0
  2 46  1  0  0  0
  2 47  1  0  0  0
  3  4  1  0  0  0
  3 48  1  0  0  0
  3 49  1  0  0  0
  4  5  1  0  0  0
  4 50  1  0  0  0
  4 51  1  0  0  0
  5  9  1  0  0  0
  5  6  1  0  0  0
  5 52  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
  8 53  1  0  0  0
  9 10  1  0  0  0
  9 54  1  0  0  0
 10 12  1  0  0  0
 10 11  2  0  0  0
 12 24  1  0  0  0
 12 13  1  0  0  0
 12 55  1  0  0  0
 13 14  1  0  0  0
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 13 57  1  0  0  0
 14 22  1  0  0  0
 14 15  2  0  0  0
 15 16  1  0  0  0
 15 23  1  0  0  0
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 17 18  2  0  0  0
 18 19  1  0  0  0
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 19 20  2  0  0  0
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 20 21  1  0  0  0
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 21 62  1  0  0  0
 24 25  1  0  0  0
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 25 27  1  0  0  0
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 27 32  1  0  0  0
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 42 88  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL77468

>  <PubChem CID>
44314647

>  <Formula>
C31H46BrN5O5

>  <Molecular Weight>
648.643000

>  <IUPAC Name>
2-[[(2R)-2-[[2-(azocane-1-carbonylamino)-4-methylpentanoyl]amino]-3-(2-bromo-1H-indol-3-yl)propanoyl]amino]hexanoic acid

>  <XlogP>
6.3

>  <Hydrogen Bond Donors>
5

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCCCC(C(=O)O)NC(=O)C(CC1=C(NC2=CC=CC=C21)Br)NC(=O)C(CC(C)C)NC(=O)N3CCCCCCC3

>  <Isomeric SMILES>
CCCCC(C(=O)O)NC(=O)[C@@H](CC1=C(NC2=CC=CC=C21)Br)NC(=O)C(CC(C)C)NC(=O)N3CCCCCCC3

>  <InChI Std. ID>
InChI=1S/C31H46BrN5O5/c1-4-5-14-24(30(40)41)34-29(39)26(19-22-21-13-9-10-15-23(21)33-27(22)32)35-28(38)25(18-20(2)3)36-31(42)37-16-11-7-6-8-12-17-37/h9-10,13,15,20,24-26,33H,4-8,11-12,14,16-19H2,1-3H3,(H,34,39)(H,35,38)(H,36,42)(H,40,41)/t24?,25?,26-/m1/s1

>  <InChI Key>
HCIDUUVZRHLCAT-NRUKRLKBSA-N

