Mrv2104 03012316032D          

 14 15  0  0  0  0            999 V2000
   -0.4949   -1.0105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9898   -0.3093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7836    0.4743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3711   -1.0105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7012    0.4743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8661   -0.3505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4848    0.9280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1035    0.3917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8148   -0.3093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9074   -1.7529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4848    1.7529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4024    0.9692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1035    0.5568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  2  0  0  0  0
  1  5  2  0  0  0  0
  4  6  1  0  0  0  0
  2  3  1  0  0  0  0
  5  7  1  0  0  0  0
  1  2  1  0  0  0  0
  6  7  2  0  0  0  0
  3  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  2 10  2  0  0  0  0
  1 11  1  0  0  0  0
  8 12  1  0  0  0  0
  6 13  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB002666

> <DATABASE_NAME>
phytohub

> <SMILES>
CCC1=CC=C(C)C2=CC=C(C)C2=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>
23.061256369072186

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
5.45

> <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>
chamazulene

> <JCHEM_VEBER_RULE>
1

$$$$