Mrv0541 03031511252D          

 21 21  0  0  0  0            999 V2000
    8.5733  -17.5838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5725  -16.7583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9972  -14.2795    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1441  -14.2899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5708  -14.2847    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1441  -15.1149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592  -17.9968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2800  -13.8718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1441  -16.7593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8535  -13.8771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2884  -17.9963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1441  -17.5842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592  -15.5214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4347  -15.5215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592  -16.3464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4347  -16.3465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7092  -13.8616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0028  -17.5831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7039  -13.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4267  -14.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5690  -15.1127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  7  1  1  0  0  0  0
 11  1  1  0  0  0  0
  8  3  1  0  0  0  0
 17  3  1  0  0  0  0
  6  4  1  0  0  0  0
 10  4  1  0  0  0  0
 10  5  1  0  0  0  0
  8  5  1  0  0  0  0
 14  6  2  0  0  0  0
 13  6  1  0  0  0  0
 12  7  1  0  0  0  0
 12  9  1  0  0  0  0
 15  9  1  0  0  0  0
 16  9  2  0  0  0  0
 18 11  1  0  0  0  0
 15 13  2  0  0  0  0
 16 14  1  0  0  0  0
 19 17  1  0  0  0  0
 20 17  1  0  0  0  0
  5 21  1  6  0  0  0
M  END
> <ID>
CHEBI:60075

> <NAME>
(S)-esmolol

> <DEFINITION>
A methyl 3-{4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl}propanoate that has S configuration. The drug esmolol is a racemate comprising equimolar amounts of (R)- and (S)-esmolol. While the S enantiomer possesses all of the heart rate control, both the R and the S enantiomer contribute to lowering blood pressure.

> <STAR>
3

> <IUPAC_NAME>
methyl 3-(4-{[(2S)-2-hydroxy-3-(propan-2-ylamino)propyl]oxy}phenyl)propanoate

> <FORMULA>
C16H25NO4

> <MASS>
295.37400

> <MONOISOTOPIC_MASS>
295.17836

> <CHARGE>
0

> <SMILES>
COC(=O)CCc1ccc(OC[C@@H](O)CNC(C)C)cc1

> <INCHI>
InChI=1S/C16H25NO4/c1-12(2)17-10-14(18)11-21-15-7-4-13(5-8-15)6-9-16(19)20-3/h4-5,7-8,12,14,17-18H,6,9-11H2,1-3H3/t14-/m0/s1

> <INCHIKEY>
AQNDDEOPVVGCPG-AWEZNQCLSA-N

> <REAXYS_REGISTRY_NUMBER>
21507231

> <PUBMED_CITATION>
15135097; 15163527; 20708984; 25105423

$$$$