
 CHEMBL1083852

 95100  0  0  0  0  0  0  0  0999 V2000
   18.2960   11.1145    2.7998 C   0  0  0  0  0
   17.0043   10.3604    2.6641 C   0  0  0  0  0
   16.9028    9.3019    1.7527 C   0  0  0  0  0
   15.7026    8.5664    1.6756 C   0  0  0  0  0
   14.6000    8.8666    2.4758 C   0  0  0  0  0
   14.7251    9.9345    3.3969 C   0  0  0  0  0
   15.9210   10.6603    3.4879 C   0  0  0  0  0
   13.5014    7.9710    2.2105 C   0  0  0  0  0
   13.8051    7.0078    1.2698 C   0  0  0  0  0
   15.3894    7.2215    0.6575 S   0  0  0  0  0
   13.0408    5.8709    0.7811 C   0  0  0  0  0
   13.5604    4.8047    0.4659 O   0  0  0  0  0
   11.6725    6.0508    0.6730 N   0  0  0  0  0
   10.7690    4.9177    0.3563 C   0  0  0  0  0
   10.8584    3.7892    1.4115 C   0  0  0  0  0
    9.8608    4.1879    2.4851 C   0  0  0  0  0
    8.6831    4.7000    1.6813 C   0  0  0  0  0
    9.2955    5.4099    0.4737 C   0  0  0  0  0
   10.9483    4.3688   -1.1009 C   0  0  0  0  0
   10.7518    3.1870   -1.3837 O   0  0  0  0  0
   11.0753    5.3417   -2.0850 N   0  0  0  0  0
   11.1505    4.9962   -3.5094 C   0  0  0  0  0
   10.0328    5.6946   -4.3259 C   0  0  0  0  0
    9.8263    7.2142   -4.1869 C   0  0  0  0  0
   11.0485    8.0606   -4.5501 C   0  0  0  0  0
   10.8488    9.5081   -4.3859 N   0  0  0  0  0
   12.1415   10.2106   -4.3064 C   0  0  0  0  0
   12.8641   10.3356   -5.6518 C   0  0  0  0  0
   11.9900   11.0136   -6.7203 C   0  0  0  0  0
   10.6332   10.2946   -6.7836 C   0  0  0  0  0
    9.9842   10.1264   -5.4044 C   0  0  0  0  0
   11.8804   12.5329   -6.4356 C   0  0  0  0  0
   11.0805   13.3083   -7.4002 N   0  0  0  0  0
   11.6808   13.3147   -8.7527 C   0  0  0  0  0
   10.9095   14.2376   -9.7123 C   0  0  0  0  0
   10.8580   15.5808   -9.2160 O   0  0  0  0  0
   10.2202   15.5996   -7.9333 C   0  0  0  0  0
   10.9721   14.7123   -6.9309 C   0  0  0  0  0
   12.5599    5.1975   -4.1140 C   0  0  0  0  0
   13.5939    4.1964   -3.6594 C   0  0  0  0  0
   13.8079    3.0036   -4.3592 C   0  0  0  0  0
   14.7788    2.0972   -3.9266 C   0  0  0  0  0
   15.5326    2.3673   -2.7852 C   0  0  0  0  0
   15.3218    3.5477   -2.0802 C   0  0  0  0  0
   14.3655    4.4601   -2.5227 C   0  0  0  0  0
   18.1081   12.1763    2.9896 H   0  0  0  0  0
   18.8901   11.0487    1.8818 H   0  0  0  0  0
   18.8846   10.7025    3.6255 H   0  0  0  0  0
   17.7438    9.0349    1.1172 H   0  0  0  0  0
   13.8968   10.1877    4.0538 H   0  0  0  0  0
   15.9970   11.4637    4.2184 H   0  0  0  0  0
   12.5620    8.0114    2.7472 H   0  0  0  0  0
   11.2775    6.8929    1.0632 H   0  0  0  0  0
   11.8543    3.6502    1.8409 H   0  0  0  0  0
   10.5565    2.8206    0.9944 H   0  0  0  0  0
    9.5871    3.3450    3.1270 H   0  0  0  0  0
   10.2734    4.9819    3.1175 H   0  0  0  0  0
    8.0691    3.8576    1.3402 H   0  0  0  0  0
    8.0409    5.3632    2.2682 H   0  0  0  0  0
    8.6998    5.1801   -0.4179 H   0  0  0  0  0
    9.2373    6.4957    0.6139 H   0  0  0  0  0
   11.2727    6.2882   -1.7876 H   0  0  0  0  0
   10.9311    3.9241   -3.6017 H   0  0  0  0  0
    9.0797    5.2271   -4.0401 H   0  0  0  0  0
   10.1688    5.4541   -5.3887 H   0  0  0  0  0
    9.5054    7.4448   -3.1642 H   0  0  0  0  0
    8.9867    7.4810   -4.8404 H   0  0  0  0  0
   11.4085    7.8017   -5.5520 H   0  0  0  0  0
   11.8252    7.7851   -3.8367 H   0  0  0  0  0
   12.8029    9.7138   -3.5852 H   0  0  0  0  0
   11.9693   11.2059   -3.8808 H   0  0  0  0  0
   13.7977   10.8944   -5.5154 H   0  0  0  0  0
   13.1559    9.3391   -6.0074 H   0  0  0  0  0
   12.4955   10.8809   -7.6847 H   0  0  0  0  0
    9.9441   10.8267   -7.4493 H   0  0  0  0  0
   10.7801    9.3045   -7.2340 H   0  0  0  0  0
    9.6797   11.1136   -5.0341 H   0  0  0  0  0
    9.0473    9.5693   -5.5112 H   0  0  0  0  0
   12.8947   12.9513   -6.3742 H   0  0  0  0  0
   11.4323   12.6730   -5.4453 H   0  0  0  0  0
   11.6719   12.3066   -9.1790 H   0  0  0  0  0
   12.7232   13.6544   -8.6970 H   0  0  0  0  0
   11.4138   14.2646  -10.6835 H   0  0  0  0  0
    9.8882   13.8738   -9.8781 H   0  0  0  0  0
   10.2194   16.6360   -7.5804 H   0  0  0  0  0
    9.1758   15.2835   -8.0409 H   0  0  0  0  0
   11.9763   15.1306   -6.7787 H   0  0  0  0  0
   10.4442   14.7440   -5.9708 H   0  0  0  0  0
   12.9583    6.1866   -3.8787 H   0  0  0  0  0
   12.5012    5.1503   -5.2091 H   0  0  0  0  0
   13.2217    2.7704   -5.2441 H   0  0  0  0  0
   14.9409    1.1729   -4.4740 H   0  0  0  0  0
   16.2748    1.6550   -2.4372 H   0  0  0  0  0
   15.8834    3.7572   -1.1735 H   0  0  0  0  0
   14.2126    5.3746   -1.9574 H   0  0  0  0  0
  1  2  1  0  0  0
  1 46  1  0  0  0
  1 47  1  0  0  0
  1 48  1  0  0  0
  2  7  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  3 49  1  0  0  0
  4 10  1  0  0  0
  4  5  2  0  0  0
  5  8  1  0  0  0
  5  6  1  0  0  0
  6  7  2  0  0  0
  6 50  1  0  0  0
  7 51  1  0  0  0
  8  9  2  0  0  0
  8 52  1  0  0  0
  9 10  1  0  0  0
  9 11  1  0  0  0
 11 13  1  0  0  0
 11 12  2  0  0  0
 13 14  1  0  0  0
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 32 33  1  0  0  0
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 34 35  1  0  0  0
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 35 36  1  0  0  0
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 36 37  1  0  0  0
 37 38  1  0  0  0
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 40 45  1  0  0  0
 41 42  1  0  0  0
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 42 43  2  0  0  0
 42 92  1  0  0  0
 43 44  1  0  0  0
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 44 45  2  0  0  0
 44 94  1  0  0  0
 45 95  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1083852

>  <PubChem CID>
46237296

>  <Formula>
C37H50N4O3S

>  <Molecular Weight>
630.892000

>  <IUPAC Name>
6-methyl-N-[1-[[(2S)-5-[4-(morpholin-4-ylmethyl)piperidin-1-yl]-1-phenylpentan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide

>  <XlogP>
6.5

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC1=CC2=C(C=C1)C=C(S2)C(=O)NC3(CCCC3)C(=O)NC(CCCN4CCC(CC4)CN5CCOCC5)CC6=CC=CC=C6

>  <Isomeric SMILES>
CC1=CC2=C(C=C1)C=C(S2)C(=O)NC3(CCCC3)C(=O)N[C@@H](CCCN4CCC(CC4)CN5CCOCC5)CC6=CC=CC=C6

>  <InChI Std. ID>
InChI=1S/C37H50N4O3S/c1-28-11-12-31-26-34(45-33(31)24-28)35(42)39-37(15-5-6-16-37)36(43)38-32(25-29-8-3-2-4-9-29)10-7-17-40-18-13-30(14-19-40)27-41-20-22-44-23-21-41/h2-4,8-9,11-12,24,26,30,32H,5-7,10,13-23,25,27H2,1H3,(H,38,43)(H,39,42)/t32-/m0/s1

>  <InChI Key>
KPWDQHNHIVGGNN-YTTGMZPUSA-N

