Mrv1909 11232014282D          

 11 11  0  0  0  0            999 V2000
    0.4221   -0.0108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.7152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0144    0.7226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2594   -0.0108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8130   -0.7226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8274    0.7201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6719   -0.7104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -0.0108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4969   -0.7104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0771   -0.0108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4969   -0.7226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
  6  8  2  0  0  0  0
M  END
> <DATABASE_ID>
DB15916

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=CC=C(\C=C\C)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H12O/c1-3-4-9-5-7-10(11-2)8-6-9/h3-8H,1-2H3/b4-3+

> <INCHI_KEY>
RUVINXPYWBROJD-ONEGZZNKSA-N

> <FORMULA>
C10H12O

> <MOLECULAR_WEIGHT>
148.205

> <EXACT_MASS>
148.088815006

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.505205279719657e-12

> <JCHEM_AVERAGE_POLARIZABILITY>
17.459544272217464

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-methoxy-4-[(1E)-prop-1-en-1-yl]benzene

> <ALOGPS_LOGP>
3.40

> <JCHEM_LOGP>
2.9389116129999997

> <ALOGPS_LOGS>
-2.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.822404266999745

> <JCHEM_POLAR_SURFACE_AREA>
9.23

> <JCHEM_REFRACTIVITY>
47.881

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.77e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,3S,4S)-3-bromo-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB15916

> <DRUG_GROUPS>
approved; experimental

> <GENERIC_NAME>
Anethole

> <SYNONYMS>
(E)-Anethole; Anise camphor; Isoestragole; trans-Anethole

> <PRODUCTS>
Beech Nut Menthol Cough Drop; Beech-nut Menthol Cough Drops; Bentasil Cherry; Bentasil Green; Bentasil Honey-lemon; Bentasil Red; Bentasil Yellow

$$$$