
 CHEMBL469395

 74 77  0  0  0  0  0  0  0  0999 V2000
    2.3370    0.5297    1.3134 C   0  0  0  0  0
    1.7061    2.1475    0.8945 S   0  0  0  0  0
    1.0168    2.0828   -0.3728 O   0  0  0  0  0
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    4.0086    2.9089   -0.3090 C   0  0  0  0  0
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   14.1341   10.0803    0.3630 N   0  0  0  0  0
   15.2658    9.3480    0.9584 C   0  0  0  0  0
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   16.1361   13.7605    2.1064 C   0  0  0  0  0
   16.2033   12.6312    1.2887 C   0  0  0  0  0
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    4.8680    4.5861    1.9707 O   0  0  0  0  0
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    4.0102    7.2321    3.5571 C   0  0  0  0  0
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    3.3936    5.1108    4.7195 C   0  0  0  0  0
    4.7542    4.5009    4.3947 C   0  0  0  0  0
    2.8605    0.5966    2.2676 H   0  0  0  0  0
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    1.4822   -0.1460    1.4063 H   0  0  0  0  0
    3.2758    3.6929    1.4981 H   0  0  0  0  0
    7.2971    5.7167    1.5934 H   0  0  0  0  0
    7.7177    4.5274   -2.4885 H   0  0  0  0  0
    5.6444    3.2600   -2.3382 H   0  0  0  0  0
   10.0068    4.6153   -1.7888 H   0  0  0  0  0
   12.1115    5.8495   -1.7565 H   0  0  0  0  0
   10.3691    8.7355    0.9373 H   0  0  0  0  0
    8.2761    7.5694    0.8435 H   0  0  0  0  0
   13.0038    8.3694   -1.4379 H   0  0  0  0  0
   13.5160    7.3633   -0.0732 H   0  0  0  0  0
   12.6701    9.1071    1.5297 H   0  0  0  0  0
   12.0809   10.0554    0.1706 H   0  0  0  0  0
   14.0334   10.9637    0.8683 H   0  0  0  0  0
   15.4347    8.4138    0.4107 H   0  0  0  0  0
   15.0364    9.0672    1.9947 H   0  0  0  0  0
   16.7947   10.4648   -0.1083 H   0  0  0  0  0
   17.1010   10.3311    3.6364 H   0  0  0  0  0
   17.0060   12.3409    5.0681 H   0  0  0  0  0
   16.3783   14.5367    4.1004 H   0  0  0  0  0
   15.8541   14.7213    1.6833 H   0  0  0  0  0
   15.9651   12.7290    0.2309 H   0  0  0  0  0
   18.4567    9.8715    1.3642 H   0  0  0  0  0
    6.4942    4.7964    3.2499 H   0  0  0  0  0
    5.6785    7.1051    2.2486 H   0  0  0  0  0
    6.1056    7.0316    3.9550 H   0  0  0  0  0
    4.0799    8.3211    3.6657 H   0  0  0  0  0
    3.3100    7.0370    2.7364 H   0  0  0  0  0
    4.1361    6.8956    5.6816 H   0  0  0  0  0
    2.4891    7.0395    5.0715 H   0  0  0  0  0
    3.0224    4.6887    5.6604 H   0  0  0  0  0
    2.6711    4.8447    3.9396 H   0  0  0  0  0
    5.4045    4.6312    5.2701 H   0  0  0  0  0
    4.6312    3.4235    4.2392 H   0  0  0  0  0
  1  2  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL469395

>  <PubChem CID>
11156916

>  <Formula>
C30H36N2O5S

>  <Molecular Weight>
536.687000

>  <IUPAC Name>
2-cyclohexyloxy-4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-N-methylsulfonylbenzamide

>  <XlogP>
4.9

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CS(=O)(=O)NC(=O)C1=C(C=C(C=C1)C2=CC=C(C=C2)CCNCC(C3=CC=CC=C3)O)OC4CCCCC4

>  <Isomeric SMILES>
CS(=O)(=O)NC(=O)C1=C(C=C(C=C1)C2=CC=C(C=C2)CCNC[C@@H](C3=CC=CC=C3)O)OC4CCCCC4

>  <InChI Std. ID>
InChI=1S/C30H36N2O5S/c1-38(35,36)32-30(34)27-17-16-25(20-29(27)37-26-10-6-3-7-11-26)23-14-12-22(13-15-23)18-19-31-21-28(33)24-8-4-2-5-9-24/h2,4-5,8-9,12-17,20,26,28,31,33H,3,6-7,10-11,18-19,21H2,1H3,(H,32,34)/t28-/m0/s1

>  <InChI Key>
WWFRXUDMACTFBI-NDEPHWFRSA-N

