16 16  0  0  1  0  0  0  0  0999 V2000
   20.6350  -18.3110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6407  -19.7211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4172  -17.6118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8411  -17.6061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4230  -20.4203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2168  -18.3168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0530  -18.3053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2111  -19.7211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2591  -17.6002    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.9933  -20.4144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.4769  -18.2936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2591  -16.2018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.6887  -17.5885    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.8948  -18.2877    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   29.1010  -17.5828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8948  -19.6861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0     0  0
  1  3  2  0     0  0
  1  4  1  0     0  0
  2  5  2  0     0  0
  3  6  1  0     0  0
  4  7  1  0     0  0
  5  8  1  0     0  0
  7  9  1  0     0  0
  8 10  1  0     0  0
  9 11  1  0     0  0
  9 12  1  1     0  0
 11 13  1  0     0  0
 13 14  1  0     0  0
 14 15  1  0     0  0
 14 16  1  0     0  0
  6  8  2  0     0  0
M  END
> <ID>
CHEBI:8391

> <NAME>
Prenalterol

> <STAR>
2

> <SYNONYM>
S-Varbian; Prenalterol; (S)-Prenalterol; (-)-Prenalterol

> <FORMULA>
C12H19NO3

> <MASS>
225.285

> <MONOISOTOPIC_MASS>
225.13649

> <CHARGE>
0

> <SMILES>
CC(C)NC[C@H](O)COc1ccc(O)cc1

> <INCHI>
InChI=1S/C12H19NO3/c1-9(2)13-7-11(15)8-16-12-5-3-10(14)4-6-12/h3-6,9,11,13-15H,7-8H2,1-2H3/t11-/m0/s1

> <INCHIKEY>
ADUKCCWBEDSMEB-NSHDSACASA-N

> <CAS_REGISTRY_NUMBER>
57526-81-5

> <KEGG_COMPOUND_ACCESSION>
C07533

$$$$