
 CHEMBL469396

 70 72  0  0  0  0  0  0  0  0999 V2000
    8.4674   -0.9364    3.7545 C   0  0  0  0  0
    7.4252   -0.8389    2.2720 S   0  0  0  0  0
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    5.8431    4.1430    3.2375 O   0  0  0  0  0
    5.2671    4.9828    4.1421 C   0  0  0  0  0
    5.4163    4.6566    5.4978 C   0  0  0  0  0
    4.8727    5.4685    6.4948 C   0  0  0  0  0
    4.1645    6.6189    6.1485 C   0  0  0  0  0
    3.9819    6.9463    4.8023 C   0  0  0  0  0
    4.5185    6.1304    3.7968 C   0  0  0  0  0
    1.0426   -3.3251   -0.1456 Cl  0  0  0  0  0
    8.0711   -0.2560    4.5358 H   0  0  0  0  0
    9.5041   -0.6369    3.4945 H   0  0  0  0  0
    8.4762   -1.9780    4.1357 H   0  0  0  0  0
    7.9822    0.7851    0.5961 H   0  0  0  0  0
    6.2183    6.4483    1.9010 H   0  0  0  0  0
    7.8718    4.5825   -1.5913 H   0  0  0  0  0
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    5.6442    8.0446    0.5639 H   0  0  0  0  0
    5.9765   10.2244   -0.4565 H   0  0  0  0  0
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    8.8683    6.4565   -1.8627 H   0  0  0  0  0
    6.8808   11.2514   -2.8684 H   0  0  0  0  0
    8.6304   10.9117   -3.1104 H   0  0  0  0  0
    9.1303   11.7010   -0.7902 H   0  0  0  0  0
    7.3781   12.0836   -0.5469 H   0  0  0  0  0
    7.5073   13.5450   -2.4661 H   0  0  0  0  0
    9.5502   14.1014   -0.3634 H   0  0  0  0  0
    7.7800   14.4175   -0.2413 H   0  0  0  0  0
    9.7637   15.6202   -2.2645 H   0  0  0  0  0
    8.8282   16.1993   -4.3249 H   0  0  0  0  0
    6.9100   16.8388   -5.7369 H   0  0  0  0  0
    4.6647   17.1397   -4.7328 H   0  0  0  0  0
    4.3386   16.8056   -2.2993 H   0  0  0  0  0
    6.2405   16.1704   -0.8657 H   0  0  0  0  0
    8.4092   16.7259   -0.0038 H   0  0  0  0  0
    5.9679    3.7678    5.7779 H   0  0  0  0  0
    5.0049    5.2052    7.5364 H   0  0  0  0  0
    3.7495    7.2505    6.9233 H   0  0  0  0  0
    3.4194    7.8325    4.5380 H   0  0  0  0  0
    4.3275    6.3990    2.7711 H   0  0  0  0  0
    1.3948   -2.5426   -1.2207 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
  2  4  2  0  0  0
  2  3  2  0  0  0
  5  6  1  0  0  0
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 35 36  2  0  0  0
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M  END

>  <Chemical Name>
CHEMBL469396

>  <PubChem CID>
42639809

>  <Formula>
C30H31ClN2O5S

>  <Molecular Weight>
567.097000

>  <IUPAC Name>
4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-N-methylsulfonyl-2-phenoxybenzamide;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)OC4=CC=CC=C4.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)OC4=CC=CC=C4.Cl

>  <InChI Std. ID>
InChI=1S/C30H30N2O5S.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;/h2-17,20,28,31,33H,18-19,21H2,1H3,(H,32,34);1H/t28-;/m0./s1

>  <InChI Key>
CLVFKLZXDQEISU-JCOPYZAKSA-N

