Mrv1652303192001303D          

 15 16  0  0  0  0            999 V2000
    3.4735    1.1372    0.1568 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9502   -1.3250    0.6844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1645   -0.9523    1.8549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4769    1.9245    0.5853 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2765    0.3728   -1.4659 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0926   -0.6313   -0.7772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6925   -1.5563   -0.4595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8587   -0.3134   -1.3285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1683    0.3821   -1.2921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1149    0.3549    0.8222 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1345   -0.2998   -0.0054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0037   -0.4711    0.9576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4134   -1.0210    0.8916 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3796    0.8144   -0.4166 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8782    0.5827   -0.0377 C   0  0  1  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2 11  1  0  0  0  0
  3 12  2  0  0  0  0
 15  4  1  1  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  6 11  2  3  0  0  0
  7  8  1  0  0  0  0
 13  7  1  6  0  0  0
 14  8  1  6  0  0  0
  9 15  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 12 13  1  0  0  0  0
 12 15  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
> <DATABASE_ID>
CDB000317

> <DATABASE_NAME>
CDB

> <SMILES>
CC(C)=CCC[C@@]1(C)[C@H]2CC[C@H](C2)C1=C

> <INCHI_IDENTIFIER>
InChI=1S/C15H24/c1-11(2)6-5-9-15(4)12(3)13-7-8-14(15)10-13/h6,13-14H,3,5,7-10H2,1-2,4H3/t13-,14+,15-/m1/s1

> <INCHI_KEY>
PGBNIHXXFQBCPU-QLFBSQMISA-N

> <FORMULA>
C15H24

> <MOLECULAR_WEIGHT>
204.357

> <EXACT_MASS>
204.187800773

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
26.123279103120158

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2S,4R)-2-methyl-3-methylidene-2-(4-methylpent-3-en-1-yl)bicyclo[2.2.1]heptane

> <ALOGPS_LOGP>
5.56

> <JCHEM_LOGP>
4.519309391666669

> <ALOGPS_LOGS>
-4.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
67.45239999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.47e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,4R)-2-methyl-3-methylidene-2-(4-methylpent-3-en-1-yl)bicyclo[2.2.1]heptane

> <JCHEM_VEBER_RULE>
1

> <Cannabis Database ID>
CDB000317

> <GENERIC_NAME>
epi-beta-santalene

$$$$