
 CHEMBL1083858

 89 94  0  0  0  0  0  0  0  0999 V2000
    3.8001    9.8513    0.4608 C   0  0  0  0  0
    5.2295    9.5573    0.8162 C   0  0  0  0  0
    5.7681    8.2905    0.5426 C   0  0  0  0  0
    7.1149    8.0252    0.8663 C   0  0  0  0  0
    7.9237    8.9914    1.4665 C   0  0  0  0  0
    7.3701   10.2700    1.7107 C   0  0  0  0  0
    6.0386   10.5426    1.3778 C   0  0  0  0  0
    9.2301    8.4709    1.7475 C   0  0  0  0  0
    9.4043    7.1682    1.3290 C   0  0  0  0  0
    7.9835    6.5602    0.6003 S   0  0  0  0  0
   10.6022    6.3547    1.4792 C   0  0  0  0  0
   11.4046    6.5325    2.3913 O   0  0  0  0  0
   10.7808    5.4107    0.4860 N   0  0  0  0  0
   11.8022    4.3448    0.4764 C   0  0  0  0  0
   13.2393    4.8359    0.7860 C   0  0  0  0  0
   13.7917    3.8333    1.7947 C   0  0  0  0  0
   12.5747    3.3914    2.5847 C   0  0  0  0  0
   11.4835    3.2670    1.5316 C   0  0  0  0  0
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   12.3575    2.6285   -1.2021 O   0  0  0  0  0
   11.4574    4.5927   -1.9629 N   0  0  0  0  0
   11.7966    4.3573   -3.3750 C   0  0  0  0  0
   10.7092    4.9552   -4.2850 C   0  0  0  0  0
    9.2975    4.3894   -4.0360 C   0  0  0  0  0
    8.3150    4.9062   -5.0084 N   0  0  0  0  0
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    5.7736    6.2684   -5.8693 N   0  0  0  0  0
    5.9410    4.7907   -5.8477 C   0  0  0  0  0
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    3.4806    6.1385   -6.9556 C   0  0  0  0  0
    2.6721    6.7624   -5.8244 C   0  0  0  0  0
    2.6123    8.1830   -5.9646 O   0  0  0  0  0
    3.9115    8.7752   -5.9406 C   0  0  0  0  0
    4.7518    8.2473   -7.0954 C   0  0  0  0  0
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   14.4848    3.8342   -5.4648 C   0  0  0  0  0
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   14.8491    4.8873   -7.6127 C   0  0  0  0  0
   14.0824    5.9767   -7.2073 C   0  0  0  0  0
   13.5262    6.0005   -5.9274 C   0  0  0  0  0
    3.4454   10.7624    0.9546 H   0  0  0  0  0
    3.1498    9.0316    0.7839 H   0  0  0  0  0
    3.7018    9.9827   -0.6211 H   0  0  0  0  0
    5.1523    7.5173    0.0900 H   0  0  0  0  0
    7.9798   11.0495    2.1618 H   0  0  0  0  0
    5.6406   11.5367    1.5726 H   0  0  0  0  0
   10.0166    9.0369    2.2333 H   0  0  0  0  0
    9.9605    5.2347   -0.0843 H   0  0  0  0  0
   13.2677    5.8394    1.2170 H   0  0  0  0  0
   13.8840    4.8740   -0.0997 H   0  0  0  0  0
   14.2325    2.9772    1.2705 H   0  0  0  0  0
   14.5624    4.2721    2.4347 H   0  0  0  0  0
   12.7428    2.4486    3.1135 H   0  0  0  0  0
   12.3026    4.1503    3.3265 H   0  0  0  0  0
   11.5109    2.2586    1.1030 H   0  0  0  0  0
   10.4920    3.3891    1.9821 H   0  0  0  0  0
   11.3296    5.5573   -1.6757 H   0  0  0  0  0
   11.8567    3.2762   -3.5510 H   0  0  0  0  0
   10.9680    4.7663   -5.3338 H   0  0  0  0  0
   10.7084    6.0405   -4.1372 H   0  0  0  0  0
    8.9730    4.6092   -3.0115 H   0  0  0  0  0
    9.3487    3.2971   -4.1337 H   0  0  0  0  0
    9.0672    6.8855   -5.1074 H   0  0  0  0  0
    7.7968    6.6451   -3.9020 H   0  0  0  0  0
    7.0447    7.9630   -5.7801 H   0  0  0  0  0
    7.5416    6.7350   -6.9559 H   0  0  0  0  0
    4.9894    4.3203   -5.5771 H   0  0  0  0  0
    6.2185    4.4288   -6.8466 H   0  0  0  0  0
    6.6200    4.4401   -3.8114 H   0  0  0  0  0
    7.0857    3.1857   -4.9654 H   0  0  0  0  0
    5.3774    6.3720   -7.9456 H   0  0  0  0  0
    3.4676    5.0476   -6.8825 H   0  0  0  0  0
    2.9877    6.3815   -7.9073 H   0  0  0  0  0
    1.6434    6.3897   -5.8609 H   0  0  0  0  0
    3.0795    6.5079   -4.8399 H   0  0  0  0  0
    3.7814    9.8574   -6.0432 H   0  0  0  0  0
    4.3826    8.5923   -4.9681 H   0  0  0  0  0
    4.2367    8.4816   -8.0371 H   0  0  0  0  0
    5.7102    8.7707   -7.1472 H   0  0  0  0  0
   13.9236    4.5334   -2.9621 H   0  0  0  0  0
   13.1600    6.0496   -3.3225 H   0  0  0  0  0
   14.6626    2.9949   -4.7957 H   0  0  0  0  0
   15.6517    2.9691   -7.0575 H   0  0  0  0  0
   15.2968    4.8756   -8.6030 H   0  0  0  0  0
   13.9265    6.8128   -7.8838 H   0  0  0  0  0
   12.9428    6.8668   -5.6242 H   0  0  0  0  0
  1  2  1  0  0  0
  1 44  1  0  0  0
  1 45  1  0  0  0
  1 46  1  0  0  0
  2  7  1  0  0  0
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  9 11  1  0  0  0
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 11 12  2  0  0  0
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 38 39  2  0  0  0
 38 43  1  0  0  0
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 43 89  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1083858

>  <PubChem CID>
46889641

>  <Formula>
C35H46N4O3S

>  <Molecular Weight>
602.838000

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

>  <XlogP>
6.0

>  <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(CCN4CCN(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](CCN4CCN(CC4)C5CCOCC5)CC6=CC=CC=C6

>  <InChI Std. ID>
InChI=1S/C35H46N4O3S/c1-26-9-10-28-25-32(43-31(28)23-26)33(40)37-35(14-5-6-15-35)34(41)36-29(24-27-7-3-2-4-8-27)11-16-38-17-19-39(20-18-38)30-12-21-42-22-13-30/h2-4,7-10,23,25,29-30H,5-6,11-22,24H2,1H3,(H,36,41)(H,37,40)/t29-/m0/s1

>  <InChI Key>
DYMVIXFRKNHUJQ-LJAQVGFWSA-N

