
 CHEMBL1083861

 93 98  0  0  0  0  0  0  0  0999 V2000
   16.7081    6.4786    6.4026 C   0  0  0  0  0
   15.4863    6.2268    5.5675 C   0  0  0  0  0
   15.1426    7.1236    4.5479 C   0  0  0  0  0
   14.0313    6.8451    3.7287 C   0  0  0  0  0
   13.2688    5.6898    3.8902 C   0  0  0  0  0
   13.6240    4.8007    4.9318 C   0  0  0  0  0
   14.7266    5.0730    5.7518 C   0  0  0  0  0
   12.2306    5.6075    2.8964 C   0  0  0  0  0
   12.2312    6.6720    2.0153 C   0  0  0  0  0
   13.4336    7.8141    2.4472 S   0  0  0  0  0
   11.4187    6.9444    0.8356 C   0  0  0  0  0
   11.6279    7.8779    0.0672 O   0  0  0  0  0
   10.3605    6.0700    0.6180 N   0  0  0  0  0
    9.3578    6.3695   -0.4215 C   0  0  0  0  0
    8.2308    5.2958   -0.3875 C   0  0  0  0  0
    6.9665    6.0248    0.0516 C   0  0  0  0  0
    7.1668    7.4315   -0.4756 C   0  0  0  0  0
    8.6299    7.7060   -0.1566 C   0  0  0  0  0
   10.0197    6.3178   -1.8387 C   0  0  0  0  0
    9.8125    7.1658   -2.7016 O   0  0  0  0  0
   10.6950    5.1336   -2.0747 N   0  0  0  0  0
   11.3515    4.7469   -3.3166 C   0  0  0  0  0
   10.6347    5.0984   -4.6418 C   0  0  0  0  0
    9.3177    4.3806   -4.8297 C   0  0  0  0  0
    8.1105    5.0005   -4.4815 C   0  0  0  0  0
    6.8988    4.3264   -4.6253 C   0  0  0  0  0
    6.8802    3.0319   -5.1380 C   0  0  0  0  0
    8.0730    2.4122   -5.5072 C   0  0  0  0  0
    9.2876    3.0807   -5.3501 C   0  0  0  0  0
   12.7440    5.3086   -3.2798 C   0  0  0  0  0
   13.8123    4.6752   -2.7613 C   0  0  0  0  0
   15.1979    5.2566   -2.7488 C   0  0  0  0  0
   15.5362    5.8464   -1.4469 N   0  0  0  0  0
   16.9677    6.2174   -1.3919 C   0  0  0  0  0
   17.3527    7.4465   -2.2530 C   0  0  0  0  0
   16.5446    8.6619   -2.0209 N   0  0  0  0  0
   15.1066    8.2946   -2.0508 C   0  0  0  0  0
   14.7444    7.0704   -1.1736 C   0  0  0  0  0
   16.8586    9.3625   -0.7634 C   0  0  0  0  0
   18.3115    9.8815   -0.6359 C   0  0  0  0  0
   18.7636   10.7429   -1.8254 C   0  0  0  0  0
   18.1495   12.1353   -1.7885 C   0  0  0  0  0
   18.4546   12.7826   -0.5529 O   0  0  0  0  0
   17.9075   12.0896    0.5663 C   0  0  0  0  0
   18.4841   10.6814    0.6682 C   0  0  0  0  0
   16.5908    6.0579    7.4063 H   0  0  0  0  0
   16.8881    7.5527    6.5180 H   0  0  0  0  0
   17.5832    6.0243    5.9273 H   0  0  0  0  0
   15.7298    8.0226    4.3784 H   0  0  0  0  0
   13.0524    3.8898    5.0907 H   0  0  0  0  0
   14.9903    4.3635    6.5339 H   0  0  0  0  0
   11.5546    4.7651    2.8297 H   0  0  0  0  0
   10.0513    5.5340    1.4151 H   0  0  0  0  0
    8.4479    4.4586    0.2851 H   0  0  0  0  0
    8.0548    4.8667   -1.3813 H   0  0  0  0  0
    6.0603    5.5556   -0.3427 H   0  0  0  0  0
    6.8978    6.0338    1.1458 H   0  0  0  0  0
    6.9977    7.4626   -1.5585 H   0  0  0  0  0
    6.4954    8.1528   -0.0014 H   0  0  0  0  0
    9.0140    8.5424   -0.7486 H   0  0  0  0  0
    8.7126    7.9907    0.9004 H   0  0  0  0  0
   10.9902    4.6349   -1.2461 H   0  0  0  0  0
   11.4204    3.6518   -3.2580 H   0  0  0  0  0
   11.2871    4.8240   -5.4834 H   0  0  0  0  0
   10.4890    6.1788   -4.7541 H   0  0  0  0  0
    8.1066    6.0181   -4.0965 H   0  0  0  0  0
    5.9717    4.8174   -4.3424 H   0  0  0  0  0
    5.9353    2.5098   -5.2578 H   0  0  0  0  0
    8.0572    1.4078   -5.9212 H   0  0  0  0  0
   10.2095    2.5856   -5.6457 H   0  0  0  0  0
   12.8651    6.3086   -3.6929 H   0  0  0  0  0
   13.7030    3.6917   -2.3124 H   0  0  0  0  0
   15.3218    5.9594   -3.5802 H   0  0  0  0  0
   15.8823    4.4242   -2.9587 H   0  0  0  0  0
   17.5889    5.3602   -1.6803 H   0  0  0  0  0
   17.2271    6.4217   -0.3448 H   0  0  0  0  0
   18.4215    7.6511   -2.1352 H   0  0  0  0  0
   17.2466    7.1793   -3.3124 H   0  0  0  0  0
   14.4872    9.1504   -1.7548 H   0  0  0  0  0
   14.8298    8.0930   -3.0929 H   0  0  0  0  0
   14.9008    7.3303   -0.1219 H   0  0  0  0  0
   13.6731    6.8699   -1.2512 H   0  0  0  0  0
   16.6464    8.7257    0.1038 H   0  0  0  0  0
   16.1791   10.2198   -0.6837 H   0  0  0  0  0
   18.9762    9.0118   -0.5672 H   0  0  0  0  0
   18.5477   10.2593   -2.7834 H   0  0  0  0  0
   19.8549   10.8471   -1.7646 H   0  0  0  0  0
   18.5741   12.7456   -2.5923 H   0  0  0  0  0
   17.0640   12.1104   -1.9342 H   0  0  0  0  0
   18.1665   12.6576    1.4657 H   0  0  0  0  0
   16.8145   12.0821    0.4927 H   0  0  0  0  0
   19.5596   10.7643    0.8709 H   0  0  0  0  0
   18.0377   10.1499    1.5162 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
  5  8  1  0  0  0
  5  6  1  0  0  0
  6  7  2  0  0  0
  6 50  1  0  0  0
  7 51  1  0  0  0
  8  9  2  0  0  0
  8 52  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
 14 15  1  0  0  0
 14 19  1  0  0  0
 15 16  1  0  0  0
 15 54  1  0  0  0
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 16 17  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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 22 30  1  0  0  0
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 23 24  1  0  0  0
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 24 25  2  0  0  0
 24 29  1  0  0  0
 25 26  1  0  0  0
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 26 27  2  0  0  0
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 31 32  1  0  0  0
 31 72  1  0  0  0
 32 33  1  0  0  0
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 33 38  1  0  0  0
 33 34  1  0  0  0
 34 35  1  0  0  0
 34 75  1  0  0  0
 34 76  1  0  0  0
 35 36  1  0  0  0
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 35 78  1  0  0  0
 36 37  1  0  0  0
 36 39  1  0  0  0
 37 38  1  0  0  0
 37 79  1  0  0  0
 37 80  1  0  0  0
 38 81  1  0  0  0
 38 82  1  0  0  0
 39 40  1  0  0  0
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 39 84  1  0  0  0
 40 45  1  0  0  0
 40 41  1  0  0  0
 40 85  1  0  0  0
 41 42  1  0  0  0
 41 86  1  0  0  0
 41 87  1  0  0  0
 42 43  1  0  0  0
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 42 89  1  0  0  0
 43 44  1  0  0  0
 44 45  1  0  0  0
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 44 91  1  0  0  0
 45 92  1  0  0  0
 45 93  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1083861

>  <PubChem CID>
46236798

>  <Formula>
C37H48N4O3S

>  <Molecular Weight>
628.876000

>  <IUPAC Name>
6-methyl-N-[1-[[(E,2R)-5-[4-(oxan-4-ylmethyl)piperazin-1-yl]-1-phenylpent-3-en-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide

>  <XlogP>
6.1

>  <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(CC4=CC=CC=C4)C=CCN5CCN(CC5)CC6CCOCC6

>  <Isomeric SMILES>
CC1=CC2=C(C=C1)C=C(S2)C(=O)NC3(CCCC3)C(=O)N[C@H](CC4=CC=CC=C4)/C=C/CN5CCN(CC5)CC6CCOCC6

>  <InChI Std. ID>
InChI=1S/C37H48N4O3S/c1-28-11-12-31-26-34(45-33(31)24-28)35(42)39-37(15-5-6-16-37)36(43)38-32(25-29-8-3-2-4-9-29)10-7-17-40-18-20-41(21-19-40)27-30-13-22-44-23-14-30/h2-4,7-12,24,26,30,32H,5-6,13-23,25,27H2,1H3,(H,38,43)(H,39,42)/b10-7+/t32-/m0/s1

>  <InChI Key>
FRRAUZMJATYIEM-ZDVLLTGQSA-N

