Marvin  09180617062D          

 15 16  0  0  0  0            999 V2000
    0.9056    1.0098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3283    0.9340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8132    0.2665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1013   -0.6604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2636    0.2665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9056   -0.4768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4200   -1.1218    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.1013    1.1934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3283   -0.4009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5437    0.6790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5437   -0.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0823    1.9977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2358   -0.9988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1186   -1.8898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5833   -1.1855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 10  8  2  0  0  0  0
  8  1  1  0  0  0  0
  1  5  2  0  0  0  0
 10  2  1  0  0  0  0
 11 10  1  0  0  0  0
 11  9  2  0  0  0  0
  9  3  1  0  0  0  0
  2  3  2  0  0  0  0
 11  4  1  0  0  0  0
  5  6  1  0  0  0  0
  6  4  2  0  0  0  0
  6  7  1  0  0  0  0
  8 12  1  0  0  0  0
  7 14  1  0  0  0  0
  7 13  1  0  0  0  0
  9 15  1  0  0  0  0
M  END
> <ID>
CHEBI:5550

> <NAME>
guaiazulene

> <STAR>
3

> <SYNONYM>
Guaiazulene; 7-isopropyl-1,4-dimethylazulene; 3,8-dimethyl-5-(2-propyl)azulene; 1,4-Dimethyl-7-isopropylazulene; 1,4-dimethyl-7-(1-methylethyl)azulene

> <IUPAC_NAME>
1,4-dimethyl-7-(propan-2-yl)azulene

> <FORMULA>
C15H18

> <MASS>
198.30342

> <MONOISOTOPIC_MASS>
198.14085

> <CHARGE>
0

> <SMILES>
CC(C)c1ccc(C)c2ccc(C)c2c1

> <INCHI>
InChI=1S/C15H18/c1-10(2)13-7-5-11(3)14-8-6-12(4)15(14)9-13/h5-10H,1-4H3

> <INCHIKEY>
FWKQNCXZGNBPFD-UHFFFAOYSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
1365001

> <CAS_REGISTRY_NUMBER>
489-84-9

> <CHEMIDPLUS>
489-84-9

> <KEGG_COMPOUND_ACCESSION>
C09675

> <KEGG_DRUG_ACCESSION>
D01037

> <KNAPSACK_ACCESSION>
C00003138

> <NIST_CHEMISTRY_WEBBOOK>
489-84-9

$$$$