
 CHEMBL515397

 69 70  0  0  0  0  0  0  0  0999 V2000
    2.6263   -1.3957    1.1101 C   0  0  0  0  0
    2.5533   -0.5396   -0.1601 C   0  0  0  0  0
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    3.9116    3.4142    0.5927 C   0  0  0  0  0
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    4.2985    4.6961    0.8726 N   0  0  0  0  0
    3.1491    5.9856    1.2229 S   0  0  0  0  0
    2.6035    6.4097   -0.1493 O   0  0  0  0  0
    1.9329    5.3173    1.8837 O   0  0  0  0  0
    3.7994    7.3725    2.1937 C   0  0  0  0  0
   -0.6270    4.2129    5.5445 Cl  0  0  0  0  0
    3.6802   -1.5664    1.4109 H   0  0  0  0  0
    2.1505   -2.3841    0.9336 H   0  0  0  0  0
    2.0988   -0.8889    1.9467 H   0  0  0  0  0
    3.0324   -1.0659   -1.0132 H   0  0  0  0  0
    0.5338    0.2043    0.2174 H   0  0  0  0  0
    0.6135   -1.3043   -0.7827 H   0  0  0  0  0
    1.0672    0.2798   -1.5075 H   0  0  0  0  0
    6.6948    3.5888    0.3580 H   0  0  0  0  0
    8.2594    1.8949   -0.1953 H   0  0  0  0  0
    5.1053   -1.0038   -0.4813 H   0  0  0  0  0
    9.2886    0.6103   -1.5728 H   0  0  0  0  0
   10.8238   -1.1092   -2.3260 H   0  0  0  0  0
    8.1438   -4.1650   -0.9028 H   0  0  0  0  0
    6.5910   -2.4709   -0.1407 H   0  0  0  0  0
   10.6536   -3.7100   -3.2741 H   0  0  0  0  0
   10.1026   -4.8384   -1.9891 H   0  0  0  0  0
   11.7945   -3.8773   -0.4037 H   0  0  0  0  0
   12.3716   -2.7746   -1.7194 H   0  0  0  0  0
   12.3571   -5.7565   -1.7662 H   0  0  0  0  0
   14.1089   -4.8342   -0.3919 H   0  0  0  0  0
   14.5535   -3.7337   -1.7501 H   0  0  0  0  0
   14.5813   -6.8079   -1.7713 H   0  0  0  0  0
   14.1922   -7.7580   -3.8700 H   0  0  0  0  0
   14.2570   -7.6835   -6.3345 H   0  0  0  0  0
   15.1527   -5.6897   -7.5013 H   0  0  0  0  0
   15.9899   -3.7587   -6.1938 H   0  0  0  0  0
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   16.6705   -4.8615   -1.7053 H   0  0  0  0  0
    5.2847    4.9673    0.8838 H   0  0  0  0  0
    4.1996    6.9906    3.1557 H   0  0  0  0  0
    2.9862    8.0994    2.3961 H   0  0  0  0  0
    4.6111    7.8742    1.6276 H   0  0  0  0  0
   -0.7367    2.8980    5.9341 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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  9 11  1  0  0  0
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 32 35  1  0  0  0
 32 34  2  0  0  0
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 36 69  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL515397

>  <PubChem CID>
42639132

>  <Formula>
C27H33ClN2O5S

>  <Molecular Weight>
533.080000

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

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC(C)OC1=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)OC1=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/C27H32N2O5S.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>
HKXUTOXQIDBDAL-UQIIZPHYSA-N

