tertatolol
  CDK     0223171735
null
 20 21  0  0  0  0  0  0  0  0999 V2000
    1.0730   -1.9740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3584   -1.5624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0730   -2.7993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3563   -1.9740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7856   -3.2150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3604   -3.2150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0710   -1.5624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3563   -2.7993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7856   -4.0464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5003   -2.7993    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3604   -4.0464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7856   -1.9740    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0730   -4.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5003   -4.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2129   -3.2150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5003   -1.5624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2129   -4.0464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2150   -1.9740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5003   -0.7372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2150   -1.1488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  1  3  1  0  0  0  0 
  4  2  1  0  0  0  0 
  3  5  2  0  0  0  0 
  3  6  1  0  0  0  0 
  4  7  1  0  0  0  0 
  4  8  1  0  0  0  0 
  5  9  1  0  0  0  0 
  5 10  1  0  0  0  0 
  6 11  2  0  0  0  0 
  7 12  1  0  0  0  0 
  9 13  2  0  0  0  0 
  9 14  1  0  0  0  0 
 10 15  1  0  0  0  0 
 11 13  1  0  0  0  0 
 12 16  1  0  0  0  0 
 14 17  1  0  0  0  0 
 15 17  1  0  0  0  0 
 16 18  1  0  0  0  0 
 16 19  1  0  0  0  0 
 16 20  1  0  0  0  0 
M  END
> <ID>
CHEBI:135244

> <NAME>
tertatolol

> <STAR>
2

> <SYNONYM>
dl-Tertatolol

> <FORMULA>
C16H25NO2S

> <MASS>
295.442

> <MONOISOTOPIC_MASS>
295.16060

> <CHARGE>
0

> <SMILES>
O(CC(CNC(C)(C)C)O)C1=C2C(=CC=C1)CCCS2

> <INCHI>
InChI=1S/C16H25NO2S/c1-16(2,3)17-10-13(18)11-19-14-8-4-6-12-7-5-9-20-15(12)14/h4,6,8,13,17-18H,5,7,9-11H2,1-3H3

> <INCHIKEY>
HTWFXPCUFWKXOP-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
83688-84-0

$$$$