Mrv1652306031609402D          

 19 21  0  0  0  0            999 V2000
    2.0510   -3.9150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5722    1.1303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3695   -0.6244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0106    1.9358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8701   -2.7441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4466   -2.6202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9417   -1.9222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5181   -1.7983    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
    2.3408   -0.5859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1226   -3.0931    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
    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
    0.8367    1.0257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3290    1.0443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  5  1  0  0  0  0
  8  6  2  0  0  0  0
 10  9  1  0  0  0  0
 12  1  1  0  0  0  0
 12  5  2  0  0  0  0
 12  6  1  0  0  0  0
 13  7  2  0  0  0  0
 13  8  1  0  0  0  0
 11 13  1  4  0  0  0
 14 11  2  0  0  0  0
 15  9  1  0  0  0  0
 15 14  1  0  0  0  0
 16 14  1  0  0  0  0
 17  2  1  0  0  0  0
 17  3  1  0  0  0  0
 17 15  1  0  0  0  0
 18  4  1  0  0  0  0
 18 10  1  0  0  0  0
 18 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 16  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM045770

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C18H22O/c1-12-5-7-13(8-6-12)11-14-15-9-10-18(4,16(14)19)17(15,2)3/h5-8,11,15H,9-10H2,1-4H3

> <INCHI_KEY>
HEOCBCNFKCOKBX-UHFFFAOYSA-N

> <FORMULA>
C18H22O

> <MOLECULAR_WEIGHT>
254.373

> <EXACT_MASS>
254.167065328

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
30.502270992429377

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,7,7-trimethyl-3-[(4-methylphenyl)methylidene]bicyclo[2.2.1]heptan-2-one

> <ALOGPS_LOGP>
5.09

> <JCHEM_LOGP>
5.120853596

> <ALOGPS_LOGS>
-4.70

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-5.193062107361733

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
79.67959999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.10e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(4-methylbenzylidene)camphor

> <JCHEM_VEBER_RULE>
1

> <NAME>
4-Methylbenzylidencampher (4-MBC)

> <CAS>
38102-62-4

$$$$