
 CHEMBL289410

 88 90  0  0  0  0  0  0  0  0999 V2000
   11.2011    8.9575   -6.4195 C   0  0  0  0  0
   11.0845    8.2632   -5.0720 C   0  0  0  0  0
    9.7033    7.6421   -4.8572 C   0  0  0  0  0
    9.6489    6.6405   -3.6920 C   0  0  0  0  0
    9.5957    7.2546   -2.2823 C   0  0  0  0  0
   10.8306    8.0128   -1.7926 C   0  0  0  0  0
   10.8163    8.8806   -0.9297 O   0  0  0  0  0
   12.0047    7.5638   -2.2670 O   0  0  0  0  0
    9.2162    6.2949   -1.2285 N   0  0  0  0  0
    9.9448    5.1397   -1.0251 C   0  0  0  0  0
   10.8766    4.7890   -1.7524 O   0  0  0  0  0
    9.5228    4.2867    0.1897 C   0  0  0  0  0
    8.9832    2.9832   -0.4155 C   0  0  0  0  0
    8.5905    1.9093    0.5483 C   0  0  0  0  0
    9.1975    0.6847    0.6899 C   0  0  0  0  0
    8.5106   -0.0832    1.5722 N   0  0  0  0  0
    7.4350    0.6259    2.0520 C   0  0  0  0  0
    6.4458    0.2422    2.9647 C   0  0  0  0  0
    5.4474    1.1706    3.2648 C   0  0  0  0  0
    5.4382    2.4291    2.6689 C   0  0  0  0  0
    6.4312    2.7957    1.7504 C   0  0  0  0  0
    7.4587    1.8822    1.4337 C   0  0  0  0  0
   10.5576   -0.0130   -0.0527 Cl  0  0  0  0  0
   10.7043    4.1368    1.0487 N   0  0  0  0  0
   11.1711    5.2606    1.7079 C   0  0  0  0  0
   10.6475    6.3621    1.5328 O   0  0  0  0  0
   12.2658    5.0456    2.7733 C   0  0  0  0  0
   11.6460    4.4628    4.0579 C   0  0  0  0  0
   10.5320    5.3366    4.6785 C   0  0  0  0  0
    9.8675    4.6026    5.8450 C   0  0  0  0  0
   11.0524    6.6942    5.1547 C   0  0  0  0  0
   13.3533    4.1909    2.2660 N   0  0  0  0  0
   14.6210    4.3541    2.7979 C   0  0  0  0  0
   14.7954    5.1061    3.7520 O   0  0  0  0  0
   15.6374    3.6124    2.1914 N   0  0  0  0  0
   17.0791    3.9502    2.3959 C   0  0  0  0  0
   17.9260    2.6777    2.5901 C   0  0  0  0  0
   17.7232    1.6783    1.4615 C   0  0  0  0  0
   16.2448    1.3532    1.3138 C   0  0  0  0  0
   15.3713    2.6056    1.1395 C   0  0  0  0  0
   15.5135    3.2150   -0.2596 C   0  0  0  0  0
   17.4475    4.9319    3.5147 C   0  0  0  0  0
   12.1994    9.3937   -6.5300 H   0  0  0  0  0
   10.4649    9.7610   -6.5141 H   0  0  0  0  0
   11.0513    8.2490   -7.2403 H   0  0  0  0  0
   11.8577    7.4884   -5.0135 H   0  0  0  0  0
   11.2891    9.0002   -4.2898 H   0  0  0  0  0
    8.9527    8.4295   -4.7211 H   0  0  0  0  0
    9.4226    7.0985   -5.7689 H   0  0  0  0  0
   10.4822    5.9394   -3.7991 H   0  0  0  0  0
    8.7349    6.0445   -3.8254 H   0  0  0  0  0
    8.7837    7.9940   -2.2903 H   0  0  0  0  0
   12.6729    8.0284   -1.7234 H   0  0  0  0  0
    8.8805    6.7227   -0.3690 H   0  0  0  0  0
    8.7428    4.7971    0.7667 H   0  0  0  0  0
    9.7170    2.5720   -1.1215 H   0  0  0  0  0
    8.1029    3.2216   -1.0302 H   0  0  0  0  0
    8.7390   -1.0364    1.8140 H   0  0  0  0  0
    6.4448   -0.7421    3.4225 H   0  0  0  0  0
    4.6636    0.9028    3.9705 H   0  0  0  0  0
    4.6469    3.1335    2.9151 H   0  0  0  0  0
    6.3966    3.7779    1.2888 H   0  0  0  0  0
   10.9137    3.2276    1.4451 H   0  0  0  0  0
   12.7011    6.0326    2.9672 H   0  0  0  0  0
   12.4323    4.3005    4.8067 H   0  0  0  0  0
   11.2346    3.4687    3.8361 H   0  0  0  0  0
    9.7516    5.5129    3.9290 H   0  0  0  0  0
   10.5728    4.4341    6.6652 H   0  0  0  0  0
    9.4769    3.6316    5.5231 H   0  0  0  0  0
    9.0256    5.1850    6.2355 H   0  0  0  0  0
   11.4665    7.2813    4.3300 H   0  0  0  0  0
   11.8325    6.5757    5.9142 H   0  0  0  0  0
   10.2413    7.2855    5.5937 H   0  0  0  0  0
   13.3381    4.0475    1.2673 H   0  0  0  0  0
   17.3973    4.4288    1.4604 H   0  0  0  0  0
   18.9914    2.9348    2.6453 H   0  0  0  0  0
   17.6634    2.2023    3.5441 H   0  0  0  0  0
   18.1236    2.0832    0.5252 H   0  0  0  0  0
   18.2854    0.7618    1.6748 H   0  0  0  0  0
   16.0985    0.6652    0.4732 H   0  0  0  0  0
   15.9176    0.8203    2.2165 H   0  0  0  0  0
   14.3376    2.2563    1.2376 H   0  0  0  0  0
   16.5464    3.4991   -0.4835 H   0  0  0  0  0
   14.9019    4.1174   -0.3610 H   0  0  0  0  0
   15.1918    2.5004   -1.0240 H   0  0  0  0  0
   17.1263    4.5682    4.4962 H   0  0  0  0  0
   17.0150    5.9215    3.3368 H   0  0  0  0  0
   18.5341    5.0749    3.5583 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
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 14 15  2  0  0  0
 15 16  1  0  0  0
 15 23  1  0  0  0
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 16 58  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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 42 88  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL289410

>  <PubChem CID>
44283349

>  <Formula>
C31H46ClN5O5

>  <Molecular Weight>
604.189000

>  <IUPAC Name>
(2S)-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>
CCCC[C@@H](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+/m0/s1

>  <InChI Key>
GWMBPTBOMGCAGT-XXEUSHBOSA-N

