
 CHEMBL1083866

 92 97  0  0  0  0  0  0  0  0999 V2000
   19.7550    6.7170    5.6241 C   0  0  0  0  0
   18.5865    6.6992    4.6796 C   0  0  0  0  0
   17.9399    5.4935    4.3705 C   0  0  0  0  0
   16.8219    5.5056    3.5079 C   0  0  0  0  0
   16.3317    6.6946    2.9671 C   0  0  0  0  0
   16.9914    7.8997    3.2958 C   0  0  0  0  0
   18.1034    7.8931    4.1477 C   0  0  0  0  0
   15.1831    6.4516    2.1367 C   0  0  0  0  0
   14.8158    5.1222    2.0719 C   0  0  0  0  0
   15.8932    4.1535    2.9858 S   0  0  0  0  0
   13.6983    4.4842    1.3796 C   0  0  0  0  0
   13.6467    3.2868    1.1180 O   0  0  0  0  0
   12.6466    5.3387    1.0673 N   0  0  0  0  0
   11.3186    4.8144    0.6995 C   0  0  0  0  0
   10.7259    3.8677    1.7623 C   0  0  0  0  0
    9.2102    4.1055    1.7541 C   0  0  0  0  0
    8.9565    5.2771    0.8145 C   0  0  0  0  0
   10.3009    5.9748    0.7104 C   0  0  0  0  0
   11.3371    4.1499   -0.7186 C   0  0  0  0  0
   11.0050    2.9845   -0.9202 O   0  0  0  0  0
   11.6474    5.0119   -1.7545 N   0  0  0  0  0
   11.7531    4.5668   -3.1442 C   0  0  0  0  0
   10.8598    5.4129   -4.0759 C   0  0  0  0  0
    9.3602    5.2724   -3.7757 C   0  0  0  0  0
    8.5260    6.1553   -4.7231 C   0  0  0  0  0
    7.0699    6.0106   -4.5506 N   0  0  0  0  0
    6.5845    6.4309   -3.2194 C   0  0  0  0  0
    6.5273    7.9642   -3.0115 C   0  0  0  0  0
    5.6908    8.6820   -4.0075 N   0  0  0  0  0
    6.2325    8.3014   -5.3397 C   0  0  0  0  0
    6.3356    6.7720   -5.5911 C   0  0  0  0  0
    4.2319    8.3946   -3.8672 C   0  0  0  0  0
    3.6692    8.7267   -2.4644 C   0  0  0  0  0
    3.6273   10.2297   -2.2197 C   0  0  0  0  0
    2.8165   10.8726   -3.2038 O   0  0  0  0  0
    3.3270   10.6744   -4.5227 C   0  0  0  0  0
    3.3594    9.1904   -4.8658 C   0  0  0  0  0
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   14.4180    8.0297   -4.6513 C   0  0  0  0  0
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   20.5069    7.4426    5.2957 H   0  0  0  0  0
   20.2453    5.7392    5.6686 H   0  0  0  0  0
   19.4194    6.9854    6.6308 H   0  0  0  0  0
   18.2937    4.5530    4.7872 H   0  0  0  0  0
   16.6356    8.8465    2.8943 H   0  0  0  0  0
   18.5887    8.8365    4.3918 H   0  0  0  0  0
   14.6614    7.2450    1.6147 H   0  0  0  0  0
   12.6597    6.2278    1.5450 H   0  0  0  0  0
   11.1158    4.1043    2.7603 H   0  0  0  0  0
   10.9541    2.8124    1.5773 H   0  0  0  0  0
    8.6633    3.2167    1.4230 H   0  0  0  0  0
    8.8660    4.3438    2.7667 H   0  0  0  0  0
    8.6428    4.9098   -0.1697 H   0  0  0  0  0
    8.1726    5.9447    1.1840 H   0  0  0  0  0
   10.3509    6.6278   -0.1661 H   0  0  0  0  0
   10.4494    6.6105    1.5938 H   0  0  0  0  0
   11.9961    5.9340   -1.5278 H   0  0  0  0  0
   11.4009    3.5296   -3.2058 H   0  0  0  0  0
   11.0385    5.1078   -5.1151 H   0  0  0  0  0
   11.1260    6.4732   -3.9959 H   0  0  0  0  0
    9.1873    5.5635   -2.7359 H   0  0  0  0  0
    9.0575    4.2235   -3.8816 H   0  0  0  0  0
    8.7788    5.8543   -5.7489 H   0  0  0  0  0
    8.8399    7.2002   -4.6181 H   0  0  0  0  0
    7.1720    5.9772   -2.4162 H   0  0  0  0  0
    5.5797    6.0120   -3.0822 H   0  0  0  0  0
    6.2179    8.1902   -1.9876 H   0  0  0  0  0
    7.5465    8.3702   -3.0688 H   0  0  0  0  0
    5.6714    8.7711   -6.1523 H   0  0  0  0  0
    7.2364    8.7390   -5.4272 H   0  0  0  0  0
    5.3231    6.3552   -5.6619 H   0  0  0  0  0
    6.7831    6.5976   -6.5777 H   0  0  0  0  0
    4.0479    7.3297   -4.0487 H   0  0  0  0  0
    4.2089    8.2202   -1.6603 H   0  0  0  0  0
    2.6418    8.3403   -2.4161 H   0  0  0  0  0
    3.1751   10.4307   -1.2430 H   0  0  0  0  0
    4.6277   10.6765   -2.2172 H   0  0  0  0  0
    2.6562   11.1961   -5.2131 H   0  0  0  0  0
    4.3152   11.1395   -4.6092 H   0  0  0  0  0
    2.3350    8.7983   -4.8001 H   0  0  0  0  0
    3.6641    9.0444   -5.9048 H   0  0  0  0  0
   13.3145    4.1384   -4.6002 H   0  0  0  0  0
   13.8050    3.8816   -2.9399 H   0  0  0  0  0
   14.5765    5.7548   -1.5165 H   0  0  0  0  0
   15.5529    8.0261   -1.4484 H   0  0  0  0  0
   15.4479    9.4886   -3.4497 H   0  0  0  0  0
   14.3821    8.6660   -5.5319 H   0  0  0  0  0
   13.3993    6.4056   -5.6161 H   0  0  0  0  0
  1  2  1  0  0  0
  1 45  1  0  0  0
  1 46  1  0  0  0
  1 47  1  0  0  0
  2  7  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
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  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 49  1  0  0  0
  7 50  1  0  0  0
  8  9  2  0  0  0
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  9 11  1  0  0  0
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 38 39  1  0  0  0
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 38 87  1  0  0  0
 39 40  2  0  0  0
 39 44  1  0  0  0
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 44 92  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1083866

>  <PubChem CID>
46237038

>  <Formula>
C36H48N4O3S

>  <Molecular Weight>
616.865000

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

>  <XlogP>
6.3

>  <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)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)C5CCOCC5)CC6=CC=CC=C6

>  <InChI Std. ID>
InChI=1S/C36H48N4O3S/c1-27-11-12-29-26-33(44-32(29)24-27)34(41)38-36(15-5-6-16-36)35(42)37-30(25-28-8-3-2-4-9-28)10-7-17-39-18-20-40(21-19-39)31-13-22-43-23-14-31/h2-4,8-9,11-12,24,26,30-31H,5-7,10,13-23,25H2,1H3,(H,37,42)(H,38,41)/t30-/m0/s1

>  <InChI Key>
JXPNJRFLIWRZMU-PMERELPUSA-N

