
 CHEMBL1083863

 96101  0  0  0  0  0  0  0  0999 V2000
    3.1852   -0.8564    2.0184 C   0  0  0  0  0
    4.1625    0.2832    2.0299 C   0  0  0  0  0
    5.4411    0.1202    1.4773 C   0  0  0  0  0
    6.3235    1.2186    1.4375 C   0  0  0  0  0
    5.9621    2.4686    1.9376 C   0  0  0  0  0
    4.6722    2.6117    2.5020 C   0  0  0  0  0
    3.7867    1.5273    2.5329 C   0  0  0  0  0
    7.0237    3.4242    1.7660 C   0  0  0  0  0
    8.1331    2.9034    1.1258 C   0  0  0  0  0
    7.9181    1.2370    0.7986 S   0  0  0  0  0
    9.3858    3.5347    0.7317 C   0  0  0  0  0
   10.3822    2.9193    0.3541 O   0  0  0  0  0
    9.3836    4.9150    0.7437 N   0  0  0  0  0
   10.5490    5.7643    0.4162 C   0  0  0  0  0
   10.3038    7.1828    1.0047 C   0  0  0  0  0
   11.5315    7.5401    1.8418 C   0  0  0  0  0
   12.6132    6.5783    1.3940 C   0  0  0  0  0
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   11.2119    6.8890   -1.6654 O   0  0  0  0  0
   10.7217    4.6637   -1.8200 N   0  0  0  0  0
   11.0967    4.4888   -3.2363 C   0  0  0  0  0
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    9.2311    3.7775   -5.7584 C   0  0  0  0  0
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    9.7236    0.7712   -8.1620 N   0  0  0  0  0
    8.5580    0.9250   -7.2744 C   0  0  0  0  0
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    9.3386    0.6064   -9.5763 C   0  0  0  0  0
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   10.4478   -2.0443  -12.0738 O   0  0  0  0  0
    9.4990   -1.0239  -12.3737 C   0  0  0  0  0
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   12.6358    4.5780   -3.3887 C   0  0  0  0  0
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   14.0115    4.8883   -5.4855 C   0  0  0  0  0
   14.5846    4.4093   -6.6663 C   0  0  0  0  0
   14.3906    3.0848   -7.0481 C   0  0  0  0  0
   13.6368    2.2371   -6.2406 C   0  0  0  0  0
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    2.6163   -0.8877    2.9531 H   0  0  0  0  0
    3.6977   -1.8187    1.9145 H   0  0  0  0  0
    2.4904   -0.7418    1.1802 H   0  0  0  0  0
    5.7521   -0.8395    1.0723 H   0  0  0  0  0
    4.3541    3.5713    2.9024 H   0  0  0  0  0
    2.7920    1.6682    2.9523 H   0  0  0  0  0
    6.9477    4.4506    2.1027 H   0  0  0  0  0
    8.4825    5.3719    0.7439 H   0  0  0  0  0
    9.4142    7.2205    1.6457 H   0  0  0  0  0
   10.1466    7.9376    0.2266 H   0  0  0  0  0
   11.8279    8.5857    1.7147 H   0  0  0  0  0
   11.3099    7.3843    2.9046 H   0  0  0  0  0
   13.0961    6.9428    0.4803 H   0  0  0  0  0
   13.3863    6.4417    2.1557 H   0  0  0  0  0
   12.4411    4.6059    0.5149 H   0  0  0  0  0
   11.6153    4.8006    2.0709 H   0  0  0  0  0
   10.7005    3.8182   -1.2506 H   0  0  0  0  0
   10.7728    3.4672   -3.4575 H   0  0  0  0  0
   10.8210    6.4414   -4.1494 H   0  0  0  0  0
    9.3219    5.6564   -3.6974 H   0  0  0  0  0
   11.0595    4.9151   -6.0845 H   0  0  0  0  0
    9.5945    5.8698   -6.1128 H   0  0  0  0  0
    8.3099    3.9099   -5.1765 H   0  0  0  0  0
    9.7472    2.9130   -5.3313 H   0  0  0  0  0
    8.3168    4.3856   -7.5979 H   0  0  0  0  0
   10.8260    4.0191   -8.0000 H   0  0  0  0  0
    9.7445    3.3553   -9.1896 H   0  0  0  0  0
   11.5783    1.7580   -8.5039 H   0  0  0  0  0
   10.9962    1.7884   -6.8759 H   0  0  0  0  0
    7.8229    0.1372   -7.4744 H   0  0  0  0  0
    8.8895    0.7521   -6.2404 H   0  0  0  0  0
    7.3412    2.3774   -8.3035 H   0  0  0  0  0
    7.1034    2.3633   -6.5680 H   0  0  0  0  0
    8.7323    1.4548   -9.9148 H   0  0  0  0  0
    8.6916   -0.2762   -9.6495 H   0  0  0  0  0
   11.1544    1.3310  -10.5001 H   0  0  0  0  0
   11.6573   -0.8365   -9.1684 H   0  0  0  0  0
   12.3563   -0.6685  -10.7740 H   0  0  0  0  0
   11.4675   -2.9192  -10.5348 H   0  0  0  0  0
    9.8615   -2.3238  -10.1086 H   0  0  0  0  0
    9.2956   -1.0677  -13.4488 H   0  0  0  0  0
    8.5581   -1.2330  -11.8536 H   0  0  0  0  0
   10.9162    0.5483  -12.6623 H   0  0  0  0  0
    9.3085    1.1264  -12.2312 H   0  0  0  0  0
   13.1068    4.0067   -2.5758 H   0  0  0  0  0
   12.9587    5.6148   -3.2313 H   0  0  0  0  0
   14.1873    5.9230   -5.1982 H   0  0  0  0  0
   15.1886    5.0690   -7.2837 H   0  0  0  0  0
   14.8303    2.7112   -7.9692 H   0  0  0  0  0
   13.4871    1.2007   -6.5351 H   0  0  0  0  0
   12.4667    2.0346   -4.4538 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
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  8  9  2  0  0  0
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  9 11  1  0  0  0
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 42 43  2  0  0  0
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 45 96  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1083863

>  <PubChem CID>
46236920

>  <Formula>
C38H51N3O3S

>  <Molecular Weight>
629.904000

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

>  <XlogP>
8.0

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC1=CC2=C(C=C1)C=C(S2)C(=O)NC3(CCCC3)C(=O)NC(CCCC4CCN(CC4)CC5CCOCC5)CC6=CC=CC=C6

>  <Isomeric SMILES>
CC1=CC2=C(C=C1)C=C(S2)C(=O)NC3(CCCC3)C(=O)N[C@@H](CCCC4CCN(CC4)CC5CCOCC5)CC6=CC=CC=C6

>  <InChI Std. ID>
InChI=1S/C38H51N3O3S/c1-28-12-13-32-26-35(45-34(32)24-28)36(42)40-38(18-5-6-19-38)37(43)39-33(25-30-8-3-2-4-9-30)11-7-10-29-14-20-41(21-15-29)27-31-16-22-44-23-17-31/h2-4,8-9,12-13,24,26,29,31,33H,5-7,10-11,14-23,25,27H2,1H3,(H,39,43)(H,40,42)/t33-/m0/s1

>  <InChI Key>
HHBVHKORFWGJEX-XIFFEERXSA-N

