Mrv1572004221606002D          

 18 20  0  0  0  0            999 V2000
    2.0823   -3.9175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3830   -0.6737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3683    1.0694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8865   -2.7363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4615   -2.6304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9476   -1.9136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5226   -1.8077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1223   -0.2118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1223    0.6132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3299   -0.5856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.0947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2657   -1.4493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5512   -0.2118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8367   -0.6243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8367    1.0257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5512    0.6132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0430    0.2007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2578    1.0958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
  9  8  1  0  0  0  0
 11  1  1  0  0  0  0
 11  4  2  0  0  0  0
 11  5  1  0  0  0  0
 12  6  2  0  0  0  0
 12  7  1  0  0  0  0
 10 12  1  4  0  0  0
 13 10  2  0  0  0  0
 14  8  1  0  0  0  0
 14 13  1  0  0  0  0
 15  9  1  0  0  0  0
 16 13  1  0  0  0  0
 16 15  1  0  0  0  0
 17  2  1  0  0  0  0
 17  3  1  0  0  0  0
 17 14  1  0  0  0  0
 17 15  1  0  0  0  0
 18 16  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM019683

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1=CC=C(C=C2C3CCC(C2=O)C3(C)C)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H20O/c1-11-4-6-12(7-5-11)10-13-14-8-9-15(16(13)18)17(14,2)3/h4-7,10,14-15H,8-9H2,1-3H3

> <INCHI_KEY>
VFTURGJPQCAITG-UHFFFAOYSA-N

> <FORMULA>
C17H20O

> <MOLECULAR_WEIGHT>
240.346

> <EXACT_MASS>
240.151415264

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_POLARIZABILITY>
28.57247991326115

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7,7-dimethyl-3-[(4-methylphenyl)methylidene]bicyclo[2.2.1]heptan-2-one

> <ALOGPS_LOGP>
4.46

> <JCHEM_LOGP>
4.564839294

> <ALOGPS_LOGS>
-4.39

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-5.119725898278415

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
75.1786

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.71e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7,7-dimethyl-3-[(4-methylphenyl)methylidene]bicyclo[2.2.1]heptan-2-one

> <JCHEM_VEBER_RULE>
1

> <NAME>
Enzacamene

> <CAS>
36861-47-9

> <SYNONYMS>
4-Methylbenzylidene camphor

$$$$