Mrv1652303192001393D          

 15 17  0  0  0  0            999 V2000
   -1.2306   -2.1885    0.3030 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7199   -2.0233   -1.2893 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4423   -0.6337   -0.1525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8446   -0.0835    1.9870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9948    1.0293    0.3111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7723   -0.3797   -0.1506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8816    1.9335    0.0649 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4397    2.4917   -0.1133 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6839    1.8687   -0.7375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3210   -0.7650   -0.2725 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6411    1.5130    0.1514 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3525    0.4527   -1.0047 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0291   -0.1425    0.4157 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9342   -0.7445   -0.4827 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4182    0.0821    0.5161 C   0  0  1  0  0  0  0  0  0  0  0  0
 10  1  1  1  0  0  0
  2 14  1  0  0  0  0
  3 14  1  0  0  0  0
 15  4  1  1  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  2  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 15  1  0  0  0  0
 11 15  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
M  END
> <DATABASE_ID>
CDB000482

> <DATABASE_NAME>
CDB

> <SMILES>
C[C@H]1CCC=C2CC[C@@H]3[C@H](C3(C)C)[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C15H24/c1-10-6-5-7-11-8-9-12-13(14(12,2)3)15(10,11)4/h7,10,12-13H,5-6,8-9H2,1-4H3/t10-,12+,13+,15+/m0/s1

> <INCHI_KEY>
MBIPADCEHSKJDQ-XTWPYSKKSA-N

> <FORMULA>
C15H24

> <MOLECULAR_WEIGHT>
204.357

> <EXACT_MASS>
204.187800773

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
25.85844876584825

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1aR,7S,7aS,7bR)-1,1,7,7a-tetramethyl-1H,1aH,2H,3H,5H,6H,7H,7aH,7bH-cyclopropa[a]naphthalene

> <ALOGPS_LOGP>
4.58

> <JCHEM_LOGP>
4.101158186333333

> <ALOGPS_LOGS>
-5.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
65.6944

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.80e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1aR,7S,7aS,7bR)-1,1,7,7a-tetramethyl-1aH,2H,3H,5H,6H,7H,7bH-cyclopropa[a]naphthalene

> <JCHEM_VEBER_RULE>
1

> <Cannabis Database ID>
CDB000482

> <GENERIC_NAME>
(+)-calarene

$$$$