
 CHEMBL469395

 76 78  0  0  0  0  0  0  0  0999 V2000
    4.4030   -1.7640    1.1457 C   0  0  0  0  0
    4.6080   -1.0766   -0.5217 S   0  0  0  0  0
    5.5110   -1.9412   -1.4139 O   0  0  0  0  0
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    5.3053    0.5342   -0.6323 N   0  0  0  0  0
    4.5841    1.6379   -0.2838 C   0  0  0  0  0
    3.4291    1.4892    0.0846 O   0  0  0  0  0
    5.1766    3.0278   -0.3061 C   0  0  0  0  0
    4.4594    4.1257    0.2396 C   0  0  0  0  0
    5.0421    5.4122    0.2384 C   0  0  0  0  0
    6.3364    5.6315   -0.2758 C   0  0  0  0  0
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    6.9909    6.9876   -0.1810 C   0  0  0  0  0
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    9.0175    8.3473   -0.0600 C   0  0  0  0  0
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    9.7552   11.3283   -0.8702 C   0  0  0  0  0
   10.9044   10.4465   -1.0956 N   0  0  0  0  0
   11.6587   10.8381   -2.2889 C   0  0  0  0  0
   12.7870    9.8236   -2.5654 C   0  0  0  0  0
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   11.3561    8.0984   -3.7749 C   0  0  0  0  0
   13.5449   10.2137   -3.6835 O   0  0  0  0  0
    3.2339    3.9063    0.7975 O   0  0  0  0  0
    2.2746    4.8483    1.1432 C   0  0  0  0  0
    1.6683    5.4889   -0.1246 C   0  0  0  0  0
    0.9695    4.4204   -0.9825 C   0  0  0  0  0
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    1.1557    4.1572    1.9463 C   0  0  0  0  0
    2.0864    1.8797   -3.6305 Cl  0  0  0  0  0
    3.5554   -1.2614    1.6555 H   0  0  0  0  0
    5.3337   -1.6006    1.7273 H   0  0  0  0  0
    4.2038   -2.8533    1.0773 H   0  0  0  0  0
    6.2883    0.5969   -0.9155 H   0  0  0  0  0
    4.5047    6.2261    0.6893 H   0  0  0  0  0
    8.0046    4.6482   -1.2625 H   0  0  0  0  0
    7.0378    2.4811   -1.3002 H   0  0  0  0  0
    9.0375    6.2470   -0.3323 H   0  0  0  0  0
   10.0963    8.3844   -0.0602 H   0  0  0  0  0
    6.2458   10.2897    0.2905 H   0  0  0  0  0
    5.1519    8.1411    0.0333 H   0  0  0  0  0
    9.5591   10.8176    1.2391 H   0  0  0  0  0
    8.1411   11.6308    0.5093 H   0  0  0  0  0
   10.1198   12.3599   -0.6641 H   0  0  0  0  0
    9.1010   11.3570   -1.7699 H   0  0  0  0  0
   11.5370   10.4866   -0.2613 H   0  0  0  0  0
   12.1028   11.8486   -2.1427 H   0  0  0  0  0
   10.9776   10.8812   -3.1668 H   0  0  0  0  0
   13.4710    9.8523   -1.6885 H   0  0  0  0  0
   13.3878    7.5951   -1.0776 H   0  0  0  0  0
   12.5467    5.2946   -1.3717 H   0  0  0  0  0
   10.9457    4.7720   -3.1889 H   0  0  0  0  0
   10.1832    6.5616   -4.7229 H   0  0  0  0  0
   11.0129    8.8662   -4.4554 H   0  0  0  0  0
   12.9295   10.3129   -4.4558 H   0  0  0  0  0
    2.7191    5.6227    1.8041 H   0  0  0  0  0
    2.4574    5.9888   -0.7245 H   0  0  0  0  0
    0.9264    6.2636    0.1706 H   0  0  0  0  0
    0.5284    4.8919   -1.8863 H   0  0  0  0  0
    1.7173    3.6691   -1.3154 H   0  0  0  0  0
   -0.9123    4.4690    0.1020 H   0  0  0  0  0
   -0.6152    2.9353   -0.7960 H   0  0  0  0  0
   -0.3784    2.6300    1.6924 H   0  0  0  0  0
    1.1536    2.2914    0.8259 H   0  0  0  0  0
    0.4151    4.9205    2.2736 H   0  0  0  0  0
    1.5835    3.6841    2.8566 H   0  0  0  0  0
    1.3435    1.4072   -2.5732 H   0  0  0  0  0
  1  2  1  0  0  0
  1 40  1  0  0  0
  1 41  1  0  0  0
  1 42  1  0  0  0
  2  5  1  0  0  0
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  2  3  2  0  0  0
  5  6  1  0  0  0
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  6  8  1  0  0  0
  6  7  2  0  0  0
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 26 27  1  0  0  0
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 39 76  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL469395

>  <PubChem CID>
42639312

>  <Formula>
C30H37ClN2O5S

>  <Molecular Weight>
573.145000

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

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
4

>  <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.Cl

>  <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.Cl

>  <InChI Std. ID>
InChI=1S/C30H36N2O5S.ClH/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);1H/t28-;/m0./s1

>  <InChI Key>
PBPYFBFMRYRLSM-JCOPYZAKSA-N

