CDK     1029232200

 19 20  0  0  0  0  0  0  0  0999 V2000
    4.9799    3.1502    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.2655    2.7377    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5117    3.0733    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1792    1.9172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9597    2.4602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3402    3.8803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3722    1.7457    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5556    4.1352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0367    0.9920    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2297    0.8205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4492    0.2775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1435    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8971   -0.3355    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4290   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0686   -1.1426    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0 
  3  2  1  0  0  0  0 
  2  4  1  0  0  0  0 
  3  5  1  0  0  0  0 
  3  6  1  6  0  0  0 
  7  4  1  0  0  0  0 
  6  8  1  0  0  0  0 
  9  7  1  0  0  0  0 
  9 10  1  1  0  0  0 
  9 11  1  0  0  0  0 
 12 10  1  0  0  0  0 
 13 11  1  0  0  0  0 
 12 14  1  1  0  0  0 
 13 15  1  6  0  0  0 
 14 16  1  0  0  0  0 
 16 17  2  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  3  0  0  0  0 
  7  5  1  1  0  0  0 
 12 13  1  0  0  0  0 
M  END
> <ID>
CHEBI:202160

> <NAME>
Notoryne

> <STAR>
2

> <IUPAC_NAME>
(2R,3S,5S)-3-bromo-5-[(2R,4S,5R)-4-chloro-5-[(Z)-pent-2-en-4-ynyl]oxolan-2-yl]-2-ethyloxolane

> <FORMULA>
C15H20BrClO2

> <MASS>
347.680

> <MONOISOTOPIC_MASS>
346.03352

> <CHARGE>
0

> <SMILES>
Br[C@@H]1[C@H](O[C@@H](C1)[C@@H]2O[C@H](C/C=C\C#C)[C@H](C2)Cl)CC

> <INCHI>
InChI=1S/C15H20BrClO2/c1-3-5-6-7-13-11(17)9-15(19-13)14-8-10(16)12(4-2)18-14/h1,5-6,10-15H,4,7-9H2,2H3/b6-5-/t10-,11-,12+,13+,14-,15+/m0/s1

> <INCHIKEY>
UEYIDOJUVGQGFO-QGWUDCLISA-N

$$$$