Mrv1909 11242016352D          

 14 15  0  0  0  0            999 V2000
   -0.5537    0.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0565   -0.4006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2683    0.2670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0198    0.9478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8367   -0.1151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8574   -1.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7998   -0.3612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8158    0.7095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7344    1.7202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1086   -1.5447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4937   -1.7202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6323   -1.1756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6010   -0.1728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8367    0.6178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
 13 14  1  0  0  0  0
  5  8  2  0  0  0  0
 10 12  2  0  0  0  0
M  END
> <DATABASE_ID>
DB15931

> <DATABASE_NAME>
drugbank

> <SMILES>
CCC1=CC2=C(C)C=CC2=C(C)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H16/c1-4-12-7-5-10(2)13-8-6-11(3)14(13)9-12/h5-9H,4H2,1-3H3

> <INCHI_KEY>
GXGJIOMUZAGVEH-UHFFFAOYSA-N

> <FORMULA>
C14H16

> <MOLECULAR_WEIGHT>
184.282

> <EXACT_MASS>
184.125200515

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0

> <JCHEM_AVERAGE_POLARIZABILITY>
23.0454395403992

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-ethyl-1,4-dimethylazulene

> <ALOGPS_LOGP>
4.80

> <JCHEM_LOGP>
4.947555405666667

> <ALOGPS_LOGS>
-2.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
62.2328

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.24e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
bismuth(III) oxide

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB15931

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Chamazulene

> <SYNONYMS>
Camazulene; Chamazulen; Dimethulene

$$$$