Mrv2104 06072104192D          

 10 11  0  0  0  0            999 V2000
 9995.8400 9998.1023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.2526 9996.8328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.5075 9997.6173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.7375 9996.1654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9994.3881 9997.8723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9993.7750 9997.3203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9994.2165 9998.6793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9994.6191 9997.0029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.4276 9996.8328    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9995.1726 9997.6173    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  9 10  1  0  0  0  0
  9  8  1  1  0  0  0
  1 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9  2  1  0  0  0  0
 10  8  1  1  0  0  0
M  END
> <DATABASE_ID>
PHUB000094

> <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/h4,7,9H,5-6H2,1-3H3/t9-,10-/s2

> <INCHI_KEY>
KQAZVFVOEIRWHN-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>
17.32463035023257

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R)-2-methyl-5-(propan-2-yl)bicyclo[3.1.0]hex-2-ene

> <ALOGPS_LOGP>
4.07

> <JCHEM_LOGP>
2.801661446333333

> <ALOGPS_LOGS>
-2.92

> <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>
44.7223

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.63e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(-)-α-thujene

> <JCHEM_VEBER_RULE>
1

$$$$