CDK     0521202330

 22 25  0  0  0  0  0  0  0  0999 V2000
   -0.6286   -0.2129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3358   -0.6277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0508   -0.2237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0585    0.6071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7779    1.0136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4942    0.5937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4865   -0.2371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7624   -0.6480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1838   -1.3603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3576   -1.3603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3460    1.0193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6286    0.6118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6417    2.2590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3557    1.8421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0756    1.8514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0785    1.0268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8637    0.7747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3462    1.4436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8590    2.1090    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6467    3.0852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0746    2.2492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1115    2.8956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  8 10  1  0  0  0  0 
 11 12  1  0  0  0  0 
  3  2  2  0  0  0  0 
  2  1  1  0  0  0  0 
  3  4  1  0  0  0  0 
 11 14  1  0  0  0  0 
 12 16  1  0  0  0  0 
 15 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 15 16  2  0  0  0  0 
  3  8  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 15  1  0  0  0  0 
  1 12  2  0  0  0  0 
 13 20  2  0  0  0  0 
  8  9  1  0  0  0  0 
 14 21  2  0  0  0  0 
 11  4  2  0  0  0  0 
 19 22  1  1  0  0  0 
M  END
> <ID>
CHEBI:149838

> <NAME>
Cryptotanshinone

> <STAR>
2

> <FORMULA>
C19H20O3

> <MASS>
296.366

> <MONOISOTOPIC_MASS>
296.14124

> <CHARGE>
0

> <SMILES>
C=1C=C2C(CCCC2(C)C)=C3C1C4=C(C(C3=O)=O)[C@H](CO4)C

> <INCHI>
InChI=1S/C19H20O3/c1-10-9-22-18-12-6-7-13-11(5-4-8-19(13,2)3)15(12)17(21)16(20)14(10)18/h6-7,10H,4-5,8-9H2,1-3H3/t10-/m0/s1

> <INCHIKEY>
GVKKJJOMQCNPGB-JTQLQIEISA-N

> <CAS_REGISTRY_NUMBER>
35825-57-1

> <CHEMIDPLUS>
35825-57-1

$$$$