
 CHEMBL470856

 69 70  0  0  0  0  0  0  0  0999 V2000
    4.4752   -2.4590   -2.3349 C   0  0  0  0  0
    5.3611   -1.2891   -1.8996 C   0  0  0  0  0
    6.0671   -0.7048   -3.1289 C   0  0  0  0  0
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    9.1865    1.1807    4.9454 C   0  0  0  0  0
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    7.9426    0.3005    3.0497 C   0  0  0  0  0
    9.8851    0.9678    6.2668 C   0  0  0  0  0
    9.1722    1.7139    7.4002 C   0  0  0  0  0
    9.8410    1.4424    8.6799 N   0  0  0  0  0
    9.2105    2.1279    9.8210 C   0  0  0  0  0
    7.8017    1.5766   10.1471 C   0  0  0  0  0
    7.8065    0.0704   10.3299 C   0  0  0  0  0
    7.0681   -0.7458    9.4532 C   0  0  0  0  0
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    8.5512   -1.9211   11.5132 C   0  0  0  0  0
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    7.2605    2.2142   11.2777 O   0  0  0  0  0
    5.2547    2.5215   -2.7151 C   0  0  0  0  0
    4.2365    1.9201   -3.0154 O   0  0  0  0  0
    5.7909    3.4019   -3.6107 N   0  0  0  0  0
    5.0844    3.6894   -5.2016 S   0  0  0  0  0
    3.5726    3.4381   -5.0712 O   0  0  0  0  0
    5.1254    5.2182   -5.3428 O   0  0  0  0  0
    5.8618    2.8693   -6.6221 C   0  0  0  0  0
   -0.3940   -2.6258   -3.6151 Cl  0  0  0  0  0
    3.9735   -2.9091   -1.4519 H   0  0  0  0  0
    5.0835   -3.2447   -2.8300 H   0  0  0  0  0
    3.6941   -2.1116   -3.0466 H   0  0  0  0  0
    6.1113   -1.6770   -1.1775 H   0  0  0  0  0
    5.3282   -0.3146   -3.8602 H   0  0  0  0  0
    6.6761   -1.4876   -3.6276 H   0  0  0  0  0
    6.7586    0.1092   -2.8350 H   0  0  0  0  0
    7.1968    4.0131   -1.4264 H   0  0  0  0  0
    8.2640    3.6298    0.6537 H   0  0  0  0  0
    5.9164    0.0520    1.2423 H   0  0  0  0  0
    8.4550    3.6674    2.7679 H   0  0  0  0  0
    9.5727    3.3046    4.8849 H   0  0  0  0  0
    8.6401   -0.8944    4.6915 H   0  0  0  0  0
    7.5132   -0.5616    2.5613 H   0  0  0  0  0
   10.9400    1.3107    6.1817 H   0  0  0  0  0
    9.8977   -0.1142    6.5234 H   0  0  0  0  0
    8.1288    1.3390    7.4256 H   0  0  0  0  0
    9.1623    2.8082    7.2002 H   0  0  0  0  0
   10.8275    1.7875    8.6119 H   0  0  0  0  0
    9.1569    3.2243    9.6373 H   0  0  0  0  0
    9.8636    1.9770   10.7083 H   0  0  0  0  0
    7.1350    1.8397    9.3010 H   0  0  0  0  0
    6.4906   -0.3074    8.6488 H   0  0  0  0  0
    6.5072   -2.7568    8.9278 H   0  0  0  0  0
    7.8198   -3.7978   10.7532 H   0  0  0  0  0
    9.1245   -2.3779   12.3092 H   0  0  0  0  0
    9.1278    0.0735   12.0498 H   0  0  0  0  0
    7.8989    2.1100   12.0302 H   0  0  0  0  0
    6.6695    3.8893   -3.4155 H   0  0  0  0  0
    6.9641    2.8801   -6.4937 H   0  0  0  0  0
    5.6061    3.4194   -7.5509 H   0  0  0  0  0
    5.5071    1.8209   -6.6966 H   0  0  0  0  0
   -0.6906   -1.6605   -2.6810 H   0  0  0  0  0
  1  2  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  1 39  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  2 40  1  0  0  0
  3 41  1  0  0  0
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  4  5  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL470856

>  <PubChem CID>
42626404

>  <Formula>
C27H33ClN2O4S2

>  <Molecular Weight>
549.141000

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

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
4

>  <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.Cl

>  <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.Cl

>  <InChI Std. ID>
InChI=1S/C27H32N2O4S2.ClH/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);1H/t25-;/m0./s1

>  <InChI Key>
VATXXVNKLANBME-UQIIZPHYSA-N

