
 CHEMBL1083873

 88 93  0  0  0  0  0  0  0  0999 V2000
    5.5852    0.9367  -12.0101 C   0  0  0  0  0
    6.7271    1.7221  -11.4326 C   0  0  0  0  0
    6.4709    2.9229  -10.7531 C   0  0  0  0  0
    7.5418    3.6329  -10.1761 C   0  0  0  0  0
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    9.1304    5.0908   -8.9393 C   0  0  0  0  0
    7.4484    5.0713   -9.2354 S   0  0  0  0  0
    9.6875    6.0793   -8.0275 C   0  0  0  0  0
    9.0685    6.5783   -7.0961 O   0  0  0  0  0
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    8.2536    0.3502  -12.1006 H   0  0  0  0  0
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   11.3483    6.2052   -9.2088 H   0  0  0  0  0
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   11.3876    9.4215   -6.6922 H   0  0  0  0  0
   10.0170    8.8061   -7.6106 H   0  0  0  0  0
   11.9974    4.9899   -6.7373 H   0  0  0  0  0
   12.1543    5.3352   -3.8874 H   0  0  0  0  0
   12.9656    2.9470   -5.6226 H   0  0  0  0  0
   11.3809    3.2499   -4.9466 H   0  0  0  0  0
   12.3145    3.0716   -2.6230 H   0  0  0  0  0
   13.9149    2.7654   -3.3100 H   0  0  0  0  0
   13.0019    0.7552   -4.5105 H   0  0  0  0  0
   11.4214    1.0673   -3.7942 H   0  0  0  0  0
   14.5266    1.3579   -1.7053 H   0  0  0  0  0
   14.8772    0.2578   -3.0471 H   0  0  0  0  0
   15.8456   -0.5938   -1.0064 H   0  0  0  0  0
   14.3200   -0.4730   -0.1241 H   0  0  0  0  0
   12.6192   -3.1034   -2.0146 H   0  0  0  0  0
   12.4537   -1.9285   -0.7092 H   0  0  0  0  0
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   14.4887   -2.9978    0.3343 H   0  0  0  0  0
   16.0315   -2.8675   -0.5053 H   0  0  0  0  0
   14.5439   -5.6223    0.6507 H   0  0  0  0  0
   14.4643   -7.8054   -0.8460 H   0  0  0  0  0
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   14.3409    6.3743   -4.4957 H   0  0  0  0  0
   16.7025    4.5124   -3.6769 H   0  0  0  0  0
   18.5614    3.6620   -5.0475 H   0  0  0  0  0
   18.2826    3.3730   -7.4950 H   0  0  0  0  0
   16.1243    3.9533   -8.5654 H   0  0  0  0  0
   14.2657    4.8154   -7.2256 H   0  0  0  0  0
  1  2  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL1083873

>  <PubChem CID>
46237301

>  <Formula>
C36H44N4O2S2

>  <Molecular Weight>
628.894000

>  <IUPAC Name>
6-methyl-N-[1-[[(2S)-1-phenyl-5-[4-(thiophen-2-ylmethyl)piperazin-1-yl]pentan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide

>  <XlogP>
7.1

>  <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)CC5=CC=CS5)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)CC5=CC=CS5)CC6=CC=CC=C6

>  <InChI Std. ID>
InChI=1S/C36H44N4O2S2/c1-27-13-14-29-25-33(44-32(29)23-27)34(41)38-36(15-5-6-16-36)35(42)37-30(24-28-9-3-2-4-10-28)11-7-17-39-18-20-40(21-19-39)26-31-12-8-22-43-31/h2-4,8-10,12-14,22-23,25,30H,5-7,11,15-21,24,26H2,1H3,(H,37,42)(H,38,41)/t30-/m0/s1

>  <InChI Key>
GFOLTSIILMYURY-PMERELPUSA-N

