
 CHEMBL1083879

 94 99  0  0  0  0  0  0  0  0999 V2000
   21.0714    1.8326  -10.8572 C   0  0  0  0  0
   19.7987    2.4669  -10.3749 C   0  0  0  0  0
   19.2651    2.1018   -9.1327 C   0  0  0  0  0
   18.1485    2.7980   -8.6326 C   0  0  0  0  0
   17.5389    3.8246   -9.3533 C   0  0  0  0  0
   18.0614    4.1461  -10.6272 C   0  0  0  0  0
   19.1923    3.4803  -11.1146 C   0  0  0  0  0
   16.4719    4.4203   -8.6008 C   0  0  0  0  0
   16.3513    3.9002   -7.3263 C   0  0  0  0  0
   17.3832    2.5558   -7.1142 S   0  0  0  0  0
   15.5204    4.4152   -6.2495 C   0  0  0  0  0
   14.7691    5.3747   -6.3873 O   0  0  0  0  0
   15.6814    3.7987   -5.0275 N   0  0  0  0  0
   15.1953    4.3071   -3.7304 C   0  0  0  0  0
   15.9003    3.5076   -2.6097 C   0  0  0  0  0
   17.2181    4.2423   -2.4108 C   0  0  0  0  0
   16.7938    5.6972   -2.4400 C   0  0  0  0  0
   15.6593    5.7652   -3.4653 C   0  0  0  0  0
   13.6461    4.1359   -3.6277 C   0  0  0  0  0
   13.1038    3.2784   -2.9306 O   0  0  0  0  0
   12.9365    4.9975   -4.4343 N   0  0  0  0  0
   11.4827    4.9264   -4.6711 C   0  0  0  0  0
   11.0125    6.3431   -5.0763 C   0  0  0  0  0
   11.5193    6.7985   -6.4559 C   0  0  0  0  0
   11.4523    8.3205   -6.6342 C   0  0  0  0  0
   12.1699    8.7382   -7.8552 N   0  0  0  0  0
   11.8088   10.1164   -8.2466 C   0  0  0  0  0
   12.3563   11.2064   -7.2962 C   0  0  0  0  0
   13.7447   10.9540   -6.8874 N   0  0  0  0  0
   14.4345    9.9472   -7.6988 C   0  0  0  0  0
   13.6492    8.6181   -7.6798 C   0  0  0  0  0
   14.3413   11.4010   -5.7185 C   0  0  0  0  0
   15.4776   11.0450   -5.3987 O   0  0  0  0  0
   13.5672   12.3909   -4.8397 C   0  0  0  0  0
   14.0173   12.3089   -3.3733 C   0  0  0  0  0
   15.2866   13.1002   -3.0946 C   0  0  0  0  0
   15.1446   14.4405   -3.5599 O   0  0  0  0  0
   14.9864   14.4863   -4.9757 C   0  0  0  0  0
   13.6812   13.8160   -5.3881 C   0  0  0  0  0
   11.1742    3.8043   -5.6901 C   0  0  0  0  0
    9.7297    3.4120   -5.9331 C   0  0  0  0  0
    8.8272    4.2595   -6.5898 C   0  0  0  0  0
    7.5435    3.8243   -6.9311 C   0  0  0  0  0
    7.1432    2.5268   -6.6311 C   0  0  0  0  0
    8.0204    1.6725   -5.9697 C   0  0  0  0  0
    9.3001    2.1129   -5.6173 C   0  0  0  0  0
   21.0534    1.6977  -11.9431 H   0  0  0  0  0
   21.2186    0.8470  -10.4041 H   0  0  0  0  0
   21.9222    2.4680  -10.5899 H   0  0  0  0  0
   19.7280    1.3187   -8.5374 H   0  0  0  0  0
   17.6138    4.9451  -11.2137 H   0  0  0  0  0
   19.6065    3.7798  -12.0758 H   0  0  0  0  0
   15.8827    5.2621   -8.9475 H   0  0  0  0  0
   16.3213    3.0117   -5.0093 H   0  0  0  0  0
   16.0618    2.4551   -2.8654 H   0  0  0  0  0
   15.3265    3.5382   -1.6747 H   0  0  0  0  0
   17.7118    3.9719   -1.4733 H   0  0  0  0  0
   17.9101    4.0294   -3.2347 H   0  0  0  0  0
   16.4168    5.9969   -1.4549 H   0  0  0  0  0
   17.6224    6.3654   -2.6948 H   0  0  0  0  0
   14.8541    6.3950   -3.0708 H   0  0  0  0  0
   16.0303    6.2568   -4.3711 H   0  0  0  0  0
   13.4969    5.4398   -5.1641 H   0  0  0  0  0
   11.0171    4.6698   -3.7106 H   0  0  0  0  0
   11.3732    7.0475   -4.3139 H   0  0  0  0  0
    9.9194    6.4060   -5.0439 H   0  0  0  0  0
   10.9410    6.3218   -7.2536 H   0  0  0  0  0
   12.5425    6.4572   -6.6014 H   0  0  0  0  0
   11.8532    8.8337   -5.7512 H   0  0  0  0  0
   10.3924    8.5945   -6.7113 H   0  0  0  0  0
   10.7210   10.2191   -8.3437 H   0  0  0  0  0
   12.2011   10.2911   -9.2573 H   0  0  0  0  0
   12.3299   12.1812   -7.7950 H   0  0  0  0  0
   11.7098   11.2543   -6.4192 H   0  0  0  0  0
   14.5071   10.3386   -8.7200 H   0  0  0  0  0
   15.4571    9.7732   -7.3491 H   0  0  0  0  0
   14.0337    7.9704   -8.4764 H   0  0  0  0  0
   13.8949    8.1180   -6.7350 H   0  0  0  0  0
   12.5160   12.0944   -4.8373 H   0  0  0  0  0
   14.1473   11.2665   -3.0581 H   0  0  0  0  0
   13.2129   12.7314   -2.7572 H   0  0  0  0  0
   15.4624   13.1394   -2.0148 H   0  0  0  0  0
   16.1728   12.6442   -3.5486 H   0  0  0  0  0
   14.9670   15.5407   -5.2701 H   0  0  0  0  0
   15.8536   14.0254   -5.4620 H   0  0  0  0  0
   12.8500   14.4017   -4.9746 H   0  0  0  0  0
   13.5858   13.8419   -6.4784 H   0  0  0  0  0
   11.7078    2.9030   -5.3568 H   0  0  0  0  0
   11.6300    4.0375   -6.6608 H   0  0  0  0  0
    9.1102    5.2633   -6.8839 H   0  0  0  0  0
    6.8672    4.4949   -7.4551 H   0  0  0  0  0
    6.1560    2.1801   -6.9230 H   0  0  0  0  0
    7.7164    0.6531   -5.7443 H   0  0  0  0  0
    9.9731    1.4166   -5.1209 H   0  0  0  0  0
  1  2  1  0  0  0
  1 47  1  0  0  0
  1 48  1  0  0  0
  1 49  1  0  0  0
  2  7  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  3 50  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 51  1  0  0  0
  7 52  1  0  0  0
  8  9  2  0  0  0
  8 53  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
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 34 39  1  0  0  0
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 45 93  1  0  0  0
 46 94  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1083879

>  <PubChem CID>
11445137

>  <Formula>
C37H48N4O4S

>  <Molecular Weight>
644.875000

>  <IUPAC Name>
6-methyl-N-[1-[[(2S)-5-[4-(oxane-4-carbonyl)piperazin-1-yl]-1-phenylpentan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide

>  <XlogP>
5.7

>  <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(CCCN4CCN(CC4)C(=O)C5CCOCC5)CC6=CC=CC=C6

>  <Isomeric SMILES>
CC1=CC2=C(C=C1)C=C(S2)C(=O)NC3(CCCC3)C(=O)N[C@@H](CCCN4CCN(CC4)C(=O)C5CCOCC5)CC6=CC=CC=C6

>  <InChI Std. ID>
InChI=1S/C37H48N4O4S/c1-27-11-12-30-26-33(46-32(30)24-27)34(42)39-37(15-5-6-16-37)36(44)38-31(25-28-8-3-2-4-9-28)10-7-17-40-18-20-41(21-19-40)35(43)29-13-22-45-23-14-29/h2-4,8-9,11-12,24,26,29,31H,5-7,10,13-23,25H2,1H3,(H,38,44)(H,39,42)/t31-/m0/s1

>  <InChI Key>
HDQFNHSOFOYPKZ-HKBQPEDESA-N

