
 CHEMBL470856

 67 69  0  0  0  0  0  0  0  0999 V2000
    4.2169   -2.8662   -2.3873 C   0  0  0  0  0
    5.0941   -1.6868   -1.9688 C   0  0  0  0  0
    5.8047   -1.1052   -3.1882 C   0  0  0  0  0
    4.0035   -0.4570   -1.1507 S   0  0  0  0  0
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    5.3786    1.9958   -1.3695 C   0  0  0  0  0
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    8.0403    2.3151    3.0454 C   0  0  0  0  0
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    8.0692   -0.0414    2.5986 C   0  0  0  0  0
    9.9645    0.5852    5.8478 C   0  0  0  0  0
   11.4438    0.3700    5.4989 C   0  0  0  0  0
   12.2234    0.0435    6.6976 N   0  0  0  0  0
   13.6256   -0.2312    6.3467 C   0  0  0  0  0
   14.5096   -0.6656    7.5488 C   0  0  0  0  0
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   14.5087   -3.2134    7.6129 C   0  0  0  0  0
   14.0644   -4.4233    8.1492 C   0  0  0  0  0
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   12.7278   -3.2207    9.7573 C   0  0  0  0  0
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    4.5980    2.3699   -2.5663 C   0  0  0  0  0
    5.1649    2.6425   -3.6144 O   0  0  0  0  0
    3.1962    2.3684   -2.5160 N   0  0  0  0  0
    2.2094    2.7958   -1.2421 S   0  0  0  0  0
    0.9751    2.0540   -1.3970 O   0  0  0  0  0
    2.9490    2.8100   -0.0036 O   0  0  0  0  0
    1.8536    4.4883   -1.6536 C   0  0  0  0  0
    3.7114   -3.3177   -1.5257 H   0  0  0  0  0
    4.8241   -3.6498   -2.8543 H   0  0  0  0  0
    3.4530   -2.5674   -3.1154 H   0  0  0  0  0
    5.8354   -2.0369   -1.2427 H   0  0  0  0  0
    5.0994   -0.6680   -3.9033 H   0  0  0  0  0
    6.3626   -1.8889   -3.7134 H   0  0  0  0  0
    6.5316   -0.3379   -2.9044 H   0  0  0  0  0
    6.5867    3.7824   -1.5605 H   0  0  0  0  0
    7.9342    3.3304    0.4307 H   0  0  0  0  0
    5.7298   -0.3168    1.0937 H   0  0  0  0  0
    7.7447    3.3342    2.8025 H   0  0  0  0  0
    9.0308    2.9637    4.8416 H   0  0  0  0  0
    9.0590   -1.2723    4.0568 H   0  0  0  0  0
    7.8308   -0.9054    1.9827 H   0  0  0  0  0
    9.5614   -0.2868    6.3786 H   0  0  0  0  0
    9.8578    1.4357    6.5334 H   0  0  0  0  0
   11.8428    1.2796    5.0323 H   0  0  0  0  0
   11.5346   -0.4429    4.7677 H   0  0  0  0  0
   11.8268   -0.7921    7.1342 H   0  0  0  0  0
   14.0700    0.6710    5.9064 H   0  0  0  0  0
   13.6755   -1.0088    5.5726 H   0  0  0  0  0
   14.4730    0.1103    8.3229 H   0  0  0  0  0
   15.2108   -3.2308    6.7823 H   0  0  0  0  0
   14.4196   -5.3627    7.7345 H   0  0  0  0  0
   12.8274   -5.3684    9.6365 H   0  0  0  0  0
   12.0339   -3.2218   10.5938 H   0  0  0  0  0
   12.8193   -1.0771    9.6575 H   0  0  0  0  0
   15.9432   -0.6839    6.1992 H   0  0  0  0  0
    2.7448    2.4556   -3.4239 H   0  0  0  0  0
    2.7869    5.0548   -1.6705 H   0  0  0  0  0
    1.1911    4.8862   -0.8825 H   0  0  0  0  0
    1.3542    4.5214   -2.6229 H   0  0  0  0  0
  1  2  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
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  3 40  1  0  0  0
  3 41  1  0  0  0
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  4  5  1  0  0  0
  5  6  2  0  0  0
  5 10  1  0  0  0
  6  7  1  0  0  0
  6 29  1  0  0  0
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 35 67  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL470856

>  <PubChem CID>
11352782

>  <Formula>
C27H32N2O4S2

>  <Molecular Weight>
512.683000

>  <IUPAC Name>
4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-N-methylsulfonyl-2-propan-2-ylsulfanylbenzamide

>  <XlogP>
4.4

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC(C)SC1=C(C=CC(=C1)C2=CC=C(C=C2)CCNCC(C3=CC=CC=C3)O)C(=O)NS(=O)(=O)C

>  <Isomeric SMILES>
CC(C)SC1=C(C=CC(=C1)C2=CC=C(C=C2)CCNC[C@@H](C3=CC=CC=C3)O)C(=O)NS(=O)(=O)C

>  <InChI Std. ID>
InChI=1S/C27H32N2O4S2/c1-19(2)34-26-17-23(13-14-24(26)27(31)29-35(3,32)33)21-11-9-20(10-12-21)15-16-28-18-25(30)22-7-5-4-6-8-22/h4-14,17,19,25,28,30H,15-16,18H2,1-3H3,(H,29,31)/t25-/m0/s1

>  <InChI Key>
HXFKZSVPCHUKBX-VWLOTQADSA-N

