
 CHEMBL515397

 67 69  0  0  0  0  0  0  0  0999 V2000
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    2.0694    5.9153    2.2308 O   0  0  0  0  0
    4.1459    7.4725    1.7380 C   0  0  0  0  0
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    4.0885    4.4607   -2.8940 H   0  0  0  0  0
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    6.4275    6.3420   -3.6291 H   0  0  0  0  0
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    9.2278    1.1035   -1.5043 H   0  0  0  0  0
   10.5868   -0.6770   -2.4407 H   0  0  0  0  0
    7.7201   -3.5976   -1.0910 H   0  0  0  0  0
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   12.1545   -8.9509   -0.1655 H   0  0  0  0  0
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   16.1360   -7.6015   -2.7929 H   0  0  0  0  0
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    4.8114    7.7371    0.9124 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL515397

>  <PubChem CID>
42639133

>  <Formula>
C27H32N2O5S

>  <Molecular Weight>
496.622000

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

>  <XlogP>
3.8

>  <Hydrogen Bond Donors>
3

>  <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

>  <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

>  <InChI Std. ID>
InChI=1S/C27H32N2O5S/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>
RJTZTNJDJLXFEL-VWLOTQADSA-N

