Mrv2104 06072104192D          

 10 11  0  0  0  0            999 V2000
10004.9476 9995.6347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.8310 9996.4728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.0501 9997.5717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.3827 9997.0867    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10003.6376 9996.3021    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10004.4626 9996.3021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.7175 9997.0867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.8304 9997.6995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.0235 9997.5276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.0849 9998.4843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  1  0  0  0  0
  3  7  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
  6  1  2  0  0  0  0
  4  2  1  1  0  0  0
  5  2  1  1  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB000083

> <DATABASE_NAME>
phytohub

> <SMILES>
CC(C)[C@@]12C[C@@H]1C(=C)CC2

> <INCHI_IDENTIFIER>
InChI=1/C10H16/c1-7(2)10-5-4-8(3)9(10)6-10/h7,9H,3-6H2,1-2H3/t9-,10-/s2

> <INCHI_KEY>
NDVASEGYNIMXJL-WSYQHHSTNA-N

> <FORMULA>
C10H16

> <MOLECULAR_WEIGHT>
136.238

> <EXACT_MASS>
136.125200515

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0

> <JCHEM_AVERAGE_POLARIZABILITY>
17.23148571485175

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,5R)-4-methylidene-1-(propan-2-yl)bicyclo[3.1.0]hexane

> <ALOGPS_LOGP>
3.04

> <JCHEM_LOGP>
2.859595116666666

> <ALOGPS_LOGS>
-3.33

> <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>
43.64979999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.40e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(+)-sabinene

> <JCHEM_VEBER_RULE>
1

$$$$