Mrv1652303192001293D          

 10 11  0  0  0  0            999 V2000
    3.1103    0.7114    0.4406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4341   -0.6890   -1.5207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5030    0.7703    0.5249 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6699   -1.2242   -0.1388 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4364   -1.7404   -0.3391 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7115    1.1008    0.1105 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7351    0.0863    0.5572 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6108   -0.8584    0.1942 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3216    0.4258   -0.6681 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6166   -0.0712   -0.3907 C   0  0  1  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2 10  1  0  0  0  0
  3 10  1  0  0  0  0
  4  5  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
> <DATABASE_ID>
CDB000292

> <DATABASE_NAME>
CDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H16/c1-7-4-5-8-9(6-7)10(8,2)3/h4-5,7-9H,6H2,1-3H3/t7-,8+,9+/m1/s1

> <INCHI_KEY>
LGNSZMLHOYDATP-VGMNWLOBSA-N

> <FORMULA>
C10H16

> <MOLECULAR_WEIGHT>
136.238

> <EXACT_MASS>
136.125200515

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
17.311434026197762

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,4S,6S)-4,7,7-trimethylbicyclo[4.1.0]hept-2-ene

> <ALOGPS_LOGP>
3.46

> <JCHEM_LOGP>
2.845319271

> <ALOGPS_LOGS>
-4.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
44.98890000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.95e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,4S,6S)-4,7,7-trimethylbicyclo[4.1.0]hept-2-ene

> <JCHEM_VEBER_RULE>
1

> <Cannabis Database ID>
CDB000292

> <GENERIC_NAME>
delta4-carene

$$$$