
 CHEMBL1084162

 90 94  0  0  0  0  0  0  0  0999 V2000
    4.0154   12.3913    0.4817 C   0  0  0  0  0
    4.8262   11.1372    0.3233 C   0  0  0  0  0
    6.2225   11.2173    0.2101 C   0  0  0  0  0
    6.9749   10.0332    0.0645 C   0  0  0  0  0
    6.3664    8.7779    0.0647 C   0  0  0  0  0
    4.9596    8.7168    0.1993 C   0  0  0  0  0
    4.2067    9.8894    0.3266 C   0  0  0  0  0
    7.3361    7.7289   -0.0805 C   0  0  0  0  0
    8.6306    8.1936   -0.2040 C   0  0  0  0  0
    8.6796    9.9006   -0.1428 S   0  0  0  0  0
    9.8719    7.4512   -0.3575 C   0  0  0  0  0
   10.8470    7.8472   -0.9930 O   0  0  0  0  0
    9.8862    6.2321    0.2869 N   0  0  0  0  0
   11.0555    5.3412    0.3858 C   0  0  0  0  0
   12.3543    6.0669    0.8164 C   0  0  0  0  0
   12.9670    5.2548    1.9610 C   0  0  0  0  0
   12.2014    3.9462    1.9987 C   0  0  0  0  0
   10.8094    4.3451    1.5409 C   0  0  0  0  0
   11.2533    4.5664   -0.9617 C   0  0  0  0  0
   11.1791    3.3408   -1.0374 O   0  0  0  0  0
   11.5398    5.3509   -2.0587 N   0  0  0  0  0
   11.7962    4.8052   -3.3962 C   0  0  0  0  0
   10.7098    5.2731   -4.3847 C   0  0  0  0  0
    9.3150    4.7626   -3.9991 C   0  0  0  0  0
    8.2307    5.1173   -5.0288 C   0  0  0  0  0
    8.4710    4.6158   -6.3905 N   0  0  0  0  0
    8.5147    3.1406   -6.4929 C   0  0  0  0  0
    7.1518    2.4348   -6.3189 C   0  0  0  0  0
    6.1068    2.9914   -7.2349 N   0  0  0  0  0
    6.0549    4.4831   -7.1710 C   0  0  0  0  0
    7.4498    5.1152   -7.3424 C   0  0  0  0  0
    6.0007    2.2989   -8.7828 S   0  0  0  0  0
    5.1529    3.1421   -9.5969 O   0  0  0  0  0
    7.3403    1.9556   -9.2114 O   0  0  0  0  0
    5.0959    0.7706   -8.4404 C   0  0  0  0  0
    3.7407    1.0539   -7.7995 C   0  0  0  0  0
    4.9237   -0.0262   -9.7312 C   0  0  0  0  0
   13.2187    5.2099   -3.8461 C   0  0  0  0  0
   13.6365    4.6902   -5.2035 C   0  0  0  0  0
   13.9432    5.5878   -6.2365 C   0  0  0  0  0
   14.3123    5.1203   -7.4992 C   0  0  0  0  0
   14.3824    3.7508   -7.7431 C   0  0  0  0  0
   14.0901    2.8483   -6.7223 C   0  0  0  0  0
   13.7240    3.3140   -5.4572 C   0  0  0  0  0
    2.9639   12.2185    0.2280 H   0  0  0  0  0
    4.3854   13.1754   -0.1877 H   0  0  0  0  0
    4.0699   12.7468    1.5154 H   0  0  0  0  0
    6.7233   12.1825    0.2205 H   0  0  0  0  0
    4.4534    7.7547    0.1996 H   0  0  0  0  0
    3.1254    9.8128    0.4244 H   0  0  0  0  0
    7.0703    6.6799   -0.1151 H   0  0  0  0  0
    9.0522    5.9441    0.7786 H   0  0  0  0  0
   12.1644    7.0854    1.1752 H   0  0  0  0  0
   13.0751    6.1463   -0.0049 H   0  0  0  0  0
   14.0412    5.0963    1.8239 H   0  0  0  0  0
   12.8320    5.7942    2.9064 H   0  0  0  0  0
   12.6463    3.2232    1.3061 H   0  0  0  0  0
   12.1964    3.4997    2.9976 H   0  0  0  0  0
   10.2080    3.4766    1.2536 H   0  0  0  0  0
   10.2866    4.8375    2.3723 H   0  0  0  0  0
   11.5366    6.3652   -1.9363 H   0  0  0  0  0
   11.7526    3.7109   -3.3380 H   0  0  0  0  0
   10.9528    4.9070   -5.3877 H   0  0  0  0  0
   10.6950    6.3686   -4.4360 H   0  0  0  0  0
    9.0204    5.2063   -3.0400 H   0  0  0  0  0
    9.3429    3.6793   -3.8349 H   0  0  0  0  0
    8.1715    6.2127   -5.0678 H   0  0  0  0  0
    7.2678    4.7696   -4.6384 H   0  0  0  0  0
    9.2366    2.7196   -5.7858 H   0  0  0  0  0
    8.9259    2.8946   -7.4791 H   0  0  0  0  0
    7.2680    1.3581   -6.4803 H   0  0  0  0  0
    6.7920    2.5484   -5.2893 H   0  0  0  0  0
    5.3646    4.8864   -7.9181 H   0  0  0  0  0
    5.6223    4.7600   -6.2018 H   0  0  0  0  0
    7.8074    4.9183   -8.3613 H   0  0  0  0  0
    7.3693    6.2062   -7.2646 H   0  0  0  0  0
    5.7142    0.1857   -7.7514 H   0  0  0  0  0
    3.1164    1.6838   -8.4422 H   0  0  0  0  0
    3.8535    1.5687   -6.8402 H   0  0  0  0  0
    3.1980    0.1216   -7.6114 H   0  0  0  0  0
    4.3496    0.5365  -10.4751 H   0  0  0  0  0
    4.4010   -0.9694   -9.5402 H   0  0  0  0  0
    5.8955   -0.2657  -10.1751 H   0  0  0  0  0
   13.9498    4.8489   -3.1092 H   0  0  0  0  0
   13.3033    6.3046   -3.8260 H   0  0  0  0  0
   13.8874    6.6609   -6.0689 H   0  0  0  0  0
   14.5399    5.8260   -8.2936 H   0  0  0  0  0
   14.6630    3.3878   -8.7282 H   0  0  0  0  0
   14.1456    1.7793   -6.9126 H   0  0  0  0  0
   13.5023    2.5929   -4.6739 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
  3 48  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 49  1  0  0  0
  7 50  1  0  0  0
  8  9  2  0  0  0
  8 51  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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 14 18  1  0  0  0
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 14 19  1  0  0  0
 15 16  1  0  0  0
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 19 21  1  0  0  0
 19 20  2  0  0  0
 21 22  1  0  0  0
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 32 35  1  0  0  0
 32 34  2  0  0  0
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 35 37  1  0  0  0
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 37 83  1  0  0  0
 38 39  1  0  0  0
 38 84  1  0  0  0
 38 85  1  0  0  0
 39 40  2  0  0  0
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 40 41  1  0  0  0
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 41 42  2  0  0  0
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 43 89  1  0  0  0
 44 90  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1084162

>  <PubChem CID>
46236655

>  <Formula>
C34H46N4O4S2

>  <Molecular Weight>
638.886000

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

>  <XlogP>
6.0

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC1=CC2=C(C=C1)C=C(S2)C(=O)NC3(CCCC3)C(=O)NC(CCCN4CCN(CC4)S(=O)(=O)C(C)C)CC5=CC=CC=C5

>  <Isomeric SMILES>
CC1=CC2=C(C=C1)C=C(S2)C(=O)NC3(CCCC3)C(=O)N[C@@H](CCCN4CCN(CC4)S(=O)(=O)C(C)C)CC5=CC=CC=C5

>  <InChI Std. ID>
InChI=1S/C34H46N4O4S2/c1-25(2)44(41,42)38-20-18-37(19-21-38)17-9-12-29(23-27-10-5-4-6-11-27)35-33(40)34(15-7-8-16-34)36-32(39)31-24-28-14-13-26(3)22-30(28)43-31/h4-6,10-11,13-14,22,24-25,29H,7-9,12,15-21,23H2,1-3H3,(H,35,40)(H,36,39)/t29-/m0/s1

>  <InChI Key>
KKHPSWFQBSAOJR-LJAQVGFWSA-N

