Mrv1533004251516472D          

 20 22  0  0  0  0            999 V2000
   -0.6823   -0.5331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1296    0.0794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7243   -0.1444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4613   -0.6206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3160   -0.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8077    0.1587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5872   -0.1117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2111    0.4281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0555    1.2383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2761    1.5087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6522    0.9689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9205    1.4365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0509    1.3189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9379    0.5760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7520    0.7099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6178    0.1087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1830    1.4795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4303    0.8815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1205    2.3189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0547   -0.6285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  3 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 13 17  1  0  0  0  0
 17 18  1  0  0  0  0
  2 18  1  0  0  0  0
 10 19  1  0  0  0  0
  6 20  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM042414

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1=C2CCC3(C)CCC=C(C)C3CC(CC1)C2(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C20H32/c1-14-7-6-11-20(5)12-10-17-15(2)8-9-16(13-18(14)20)19(17,3)4/h7,16,18H,6,8-13H2,1-5H3

> <INCHI_KEY>
FRJSECSOXKQMOD-UHFFFAOYSA-N

> <FORMULA>
C20H32

> <MOLECULAR_WEIGHT>
272.476

> <EXACT_MASS>
272.25040103

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
34.54915918002675

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4,8,12,15,15-pentamethyltricyclo[9.3.1.0³,⁸]pentadeca-4,11-diene

> <ALOGPS_LOGP>
7.06

> <JCHEM_LOGP>
5.717214636666666

> <ALOGPS_LOGS>
-4.91

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
89.2304

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.32e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,8,12,15,15-pentamethyltricyclo[9.3.1.0³,⁸]pentadeca-4,11-diene

> <JCHEM_VEBER_RULE>
1

> <NAME>
taxa-4,11-diene

$$$$