Marvin  04121014442D          

 34 36  0  0  1  0            999 V2000
    8.1026   -6.2151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8170   -5.8026    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5317   -6.2151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2461   -5.8026    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9605   -6.2151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1026   -7.0400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3882   -7.4526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6736   -7.0400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6736   -6.2151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3882   -5.8026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8170   -4.9775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6749   -6.6276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6749   -5.8026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9605   -7.0400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9481   -7.4590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9481   -5.7961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2379   -7.0491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5412   -7.4514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5413   -8.2775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8269   -8.6901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1124   -8.2776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1124   -7.4516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8268   -7.0390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3972   -8.6906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2378   -6.2153    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9481   -4.9711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2435   -4.5643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6669   -4.5561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5384   -4.9716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8238   -4.5591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8237   -3.7341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5289   -3.3269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2435   -3.7393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1036   -3.3183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  1 10  1  0  0  0  0
  2 11  1  6  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 18 23  1  0  0  0  0
 21 24  1  0  0  0  0
 17 25  2  0  0  0  0
 16 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 27 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 27 33  1  0  0  0  0
 31 34  1  0  0  0  0
M  END
> <ID>
CHEBI:59189

> <NAME>
(S)-bitolterol

> <DEFINITION>
The (S)-enantiomer of bitolterol.

> <STAR>
3

> <SYNONYM>
4-[(1S)-2-(tert-butylamino)-1-hydroxyethyl]benzene-1,2-diyl bis(4-methylbenzoate)

> <FORMULA>
C28H31NO5

> <MASS>
461.54940

> <MONOISOTOPIC_MASS>
461.22022

> <CHARGE>
0

> <SMILES>
Cc1ccc(cc1)C(=O)Oc1ccc(cc1OC(=O)c1ccc(C)cc1)[C@H](O)CNC(C)(C)C

> <INCHI>
InChI=1S/C28H31NO5/c1-18-6-10-20(11-7-18)26(31)33-24-15-14-22(23(30)17-29-28(3,4)5)16-25(24)34-27(32)21-12-8-19(2)9-13-21/h6-16,23,29-30H,17H2,1-5H3/t23-/m1/s1

> <INCHIKEY>
FZGVEKPRDOIXJY-HSZRJFAPSA-N

$$$$