Himachalen-gamma
  Mrv2104 06072104192D          
  Mrv0541 01101309102D          
 15 16  0  0  0  0            999 V2000
   -5.7020    2.0729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4165    1.6604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4165    0.8354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7020    0.4229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9876    0.8354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9876    1.6604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1310    2.0729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3426    0.3210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5383    0.5046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1803    1.2479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5383    1.9912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3426    2.1748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1410    2.9748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8713    2.8081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5261   -0.4833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  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
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  6  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
  8 15  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB000129

> <DATABASE_NAME>
phytohub

> <SMILES>
CC1=CC2C(CC1)C(C)=CCCC2(C)C

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

> <INCHI_KEY>
PUWNTRHCKNHSAT-UHFFFAOYNA-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>
26.176403568818802

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,5,5,9-tetramethyl-2,4a,5,6,7,9a-hexahydro-1H-benzo[7]annulene

> <ALOGPS_LOGP>
5.57

> <JCHEM_LOGP>
4.461375721333334

> <ALOGPS_LOGS>
-4.38

> <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>
68.5249

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.46e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
gamma-himachalene

> <JCHEM_VEBER_RULE>
1

$$$$