Mrv1909 07252217182D          

 17 18  0  0  0  0            999 V2000
   -0.5242    0.5115    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5242   -0.3134    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3492    0.5115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1902    0.9240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3492   -0.3134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1902   -0.7260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3492    1.3365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1742    0.5115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9047    0.5115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9047   -0.3134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1902   -1.5510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6893    0.7664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6893   -0.5684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1742    0.0990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9442    1.5510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7377    1.3083    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7377   -1.1103    0.0000 H   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  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
  3  5  1  0  0  0  0
 13 14  1  0  0  0  0
  1 16  1  1  0  0  0
  2 17  1  6  0  0  0
M  END
> <DATABASE_ID>
DB16854

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]12CC(C)(C)[C@]1([H])CC\C(C)=C/CCC2=C

> <INCHI_IDENTIFIER>
InChI=1S/C15H24/c1-11-6-5-7-12(2)13-10-15(3,4)14(13)9-8-11/h6,13-14H,2,5,7-10H2,1,3-4H3/b11-6-/t13-,14-/m1/s1

> <INCHI_KEY>
NPNUFJAVOOONJE-FLFDDASRSA-N

> <FORMULA>
C15H24

> <MOLECULAR_WEIGHT>
204.357

> <EXACT_MASS>
204.187800773

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0

> <JCHEM_AVERAGE_POLARIZABILITY>
25.951853610502244

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,4Z,9S)-4,11,11-trimethyl-8-methylidenebicyclo[7.2.0]undec-4-ene

> <ALOGPS_LOGP>
5.35

> <JCHEM_LOGP>
4.519309391666669

> <ALOGPS_LOGS>
-4.83

> <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>
67.4524

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.01e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-{2-methyl-5-[(methylamino)methyl]phenyl}-4-[(4-phenylquinazolin-2-yl)amino]benzamide

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB16854

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Caryophyllene

> <SYNONYMS>
Beta-Caryophyllene; β-Caryophyllene

$$$$