CDK     0521202331

 21 24  0  0  0  0  0  0  0  0999 V2000
   -0.4158   -6.4968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1230   -6.9116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8379   -6.5076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8456   -5.6769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5650   -5.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2813   -5.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2735   -6.5211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5495   -6.9319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1331   -5.2647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4158   -5.6722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4289   -4.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1428   -4.4419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2884   -4.4326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2913   -5.2572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0764   -5.5092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5589   -4.8404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0718   -4.1750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4339   -3.1988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8617   -4.0348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3243   -3.3884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5406   -7.7581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  9  4  2  0  0  0  0 
  3  2  2  0  0  0  0 
  9 12  1  0  0  0  0 
 10 14  1  0  0  0  0 
 13 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 13 14  2  0  0  0  0 
  2  1  1  0  0  0  0 
  3  4  1  0  0  0  0 
  3  8  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  2  0  0  0  0 
 17 13  1  0  0  0  0 
  6  7  1  0  0  0  0 
 11 18  2  0  0  0  0 
  7  8  2  0  0  0  0 
 12 19  2  0  0  0  0 
  9 10  1  0  0  0  0 
 17 20  1  0  0  0  0 
  1 10  2  0  0  0  0 
  8 21  1  0  0  0  0 
M  END
> <ID>
CHEBI:149906

> <NAME>
Tanshinone I

> <STAR>
2

> <SYNONYM>
Tanshinone

> <FORMULA>
C18H12O3

> <MASS>
276.291

> <MONOISOTOPIC_MASS>
276.07864

> <CHARGE>
0

> <SMILES>
C=1C=C2C(=C3C(C(C4=C(C31)OC=C4C)=O)=O)C=CC=C2C

> <INCHI>
InChI=1S/C18H12O3/c1-9-4-3-5-12-11(9)6-7-13-15(12)17(20)16(19)14-10(2)8-21-18(13)14/h3-8H,1-2H3

> <INCHIKEY>
AIGAZQPHXLWMOJ-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
568-73-0

> <CHEMIDPLUS>
568-73-0

$$$$