Ketcher 01302413512D 1   1.00000     0.00000     0

 21 23  0     1  0            999 V2000
    7.2539   -6.3243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2539   -7.3213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3904   -5.8258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3904   -7.8198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5270   -6.3243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5270   -7.3213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3903   -4.8288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3903   -8.8168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5269   -9.3153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2537   -9.3153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1173   -5.8258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9807   -6.3243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8441   -5.8258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8441   -4.8288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7076   -6.3243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7076   -4.3303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5710   -5.8258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5710   -4.8288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9807   -4.3303    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   10.7076   -7.3213    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.1261   -6.8468    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0     0  0
  1  3  1  0     0  0
  2  4  1  0     0  0
  3  5  1  0     0  0
  4  6  1  0     0  0
  5  6  1  0     0  0
  3  7  1  0     0  0
  4  8  1  0     0  0
  8  9  1  0     0  0
  8 10  1  0     0  0
  1 11  1  1     0  0
 11 12  1  0     0  0
 12 13  1  0     0  0
 13 14  1  0     0  0
 13 15  2  0     0  0
 14 16  2  0     0  0
 15 17  1  0     0  0
 16 18  1  0     0  0
 17 18  2  0     0  0
 14 19  1  0     0  0
 15 20  1  0     0  0
  3 21  1  1     0  0
  4 21  1  1     0  0
M  END
> <ID>
CHEBI:229491

> <NAME>
(1R,2S,4S)-cinflubrolin

> <DEFINITION>
The (1R,2S,4S)-isomer of cinflubrolin.

> <STAR>
3

> <SYNONYM>
(1R,2S,4S)-2-[(2-bromo-6-fluorophenyl)methoxy]-1-methyl-4-(propan-2-yl)-7-oxabicyclo[2.2.1]heptane

> <IUPAC_NAME>
(1R,2S,4S)-2-[(2-bromo-6-fluorobenzyl)oxy]-1-methyl-4-(propan-2-yl)-7-oxabicyclo[2.2.1]heptane

> <FORMULA>
C17H22BrFO2

> <MASS>
357.263

> <MONOISOTOPIC_MASS>
356.07872

> <CHARGE>
0

> <SMILES>
CC(C)[C@@]12CC[C@@](C)(O1)[C@H](C2)OCC1=C(F)C=CC=C1Br

> <INCHI>
InChI=1S/C17H22BrFO2/c1-11(2)17-8-7-16(3,21-17)15(9-17)20-10-12-13(18)5-4-6-14(12)19/h4-6,11,15H,7-10H2,1-3H3/t15-,16+,17-/m0/s1

> <INCHIKEY>
COHOXAPLFQQAGA-BBWFWOEESA-N

> <CAS_REGISTRY_NUMBER>
2984507-29-9

$$$$