
 CHEMBL551272

 71 73  0  0  0  0  0  0  0  0999 V2000
    6.3746    0.7010    4.5188 C   0  0  0  0  0
    5.0690    0.5377    3.7430 C   0  0  0  0  0
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    5.6490    4.8236    3.5572 S   0  0  0  0  0
    5.2934    4.7434    4.9571 O   0  0  0  0  0
    6.8079    4.1437    3.0266 O   0  0  0  0  0
    5.8273    6.5467    3.1530 C   0  0  0  0  0
    7.2265    0.8638    3.8518 H   0  0  0  0  0
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    6.3299    1.5718    5.1815 H   0  0  0  0  0
    5.0698   -0.3870    3.1545 H   0  0  0  0  0
    3.7963    1.3432    5.3134 H   0  0  0  0  0
    4.0215   -0.4221    5.3914 H   0  0  0  0  0
    2.9587    0.3053    4.1668 H   0  0  0  0  0
    5.4469    3.8773   -1.0092 H   0  0  0  0  0
    6.9052    2.1155   -1.9112 H   0  0  0  0  0
    6.5626   -0.0655    1.7582 H   0  0  0  0  0
    9.2658    1.0392   -1.3988 H   0  0  0  0  0
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    6.2897   -1.7710   -0.0287 H   0  0  0  0  0
   10.0424   -4.3428   -1.4131 H   0  0  0  0  0
   11.1011   -3.2220   -2.2555 H   0  0  0  0  0
    9.5017   -3.1060   -4.1655 H   0  0  0  0  0
    8.4012   -4.2246   -3.3466 H   0  0  0  0  0
   10.1805   -5.8525   -3.3341 H   0  0  0  0  0
    8.5119   -5.8002   -5.1168 H   0  0  0  0  0
   10.7601   -4.3185   -6.5855 H   0  0  0  0  0
    9.1503   -3.6783   -6.2042 H   0  0  0  0  0
    9.3111   -4.9820   -7.3581 H   0  0  0  0  0
   11.3135   -6.8332   -5.8429 H   0  0  0  0  0
    7.9728   -8.5614   -5.3328 H   0  0  0  0  0
    7.6516  -10.3558   -3.6775 H   0  0  0  0  0
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   11.9752   -7.9258   -3.8329 H   0  0  0  0  0
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    6.7006    6.9292    3.6864 H   0  0  0  0  0
    4.9331    7.0829    3.4766 H   0  0  0  0  0
  1  2  1  0  0  0
  1 38  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL551272

>  <PubChem CID>
45101537

>  <Formula>
C28H34N2O6S

>  <Molecular Weight>
526.648000

>  <IUPAC Name>
4-[4-[2-[[(1R,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]phenyl]-N-methylsulfonyl-2-propan-2-yloxybenzamide

>  <XlogP>
3.9

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC(C)OC1=C(C=CC(=C1)C2=CC=C(C=C2)CCNC(C)C(C3=CC=C(C=C3)O)O)C(=O)NS(=O)(=O)C

>  <Isomeric SMILES>
C[C@@H]([C@@H](C1=CC=C(C=C1)O)O)NCCC2=CC=C(C=C2)C3=CC(=C(C=C3)C(=O)NS(=O)(=O)C)OC(C)C

>  <InChI Std. ID>
InChI=1S/C28H34N2O6S/c1-18(2)36-26-17-23(11-14-25(26)28(33)30-37(4,34)35)21-7-5-20(6-8-21)15-16-29-19(3)27(32)22-9-12-24(31)13-10-22/h5-14,17-19,27,29,31-32H,15-16H2,1-4H3,(H,30,33)/t19-,27-/m0/s1

>  <InChI Key>
RORJDCFUMCDAJV-PPHZAIPVSA-N

