Mrv2104 06072104192D          

 10 12  0  0  0  0            999 V2000
   10.8382   -3.2727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8382   -4.0997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1473   -2.8738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1473   -4.5083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4371   -3.2727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4371   -4.0997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5559   -3.5742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5581   -2.8738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6652   -4.0997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2468   -4.8196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  5  1  1  0  0  0  0
  8  1  1  0  0  0  0
  4  2  1  0  0  0  0
  9  2  1  0  0  0  0
 10  2  1  0  0  0  0
  5  3  1  0  0  0  0
  3  7  1  0  0  0  0
  6  4  1  0  0  0  0
  4  7  1  0  0  0  0
  6  5  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB000097

> <DATABASE_NAME>
phytohub

> <SMILES>
CC12C3CC(CC13)C2(C)C

> <INCHI_IDENTIFIER>
InChI=1/C10H16/c1-9(2)6-4-7-8(5-6)10(7,9)3/h6-8H,4-5H2,1-3H3

> <INCHI_KEY>
RRBYUSWBLVXTQN-UHFFFAOYNA-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>
16.98587740040538

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,7,7-trimethyltricyclo[2.2.1.0^{2,6}]heptane

> <ALOGPS_LOGP>
3.43

> <JCHEM_LOGP>
2.4414439113333337

> <ALOGPS_LOGS>
-4.10

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
41.891799999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.08e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,7,7-trimethyltricyclo[2.2.1.0^{2,6}]heptane

> <JCHEM_VEBER_RULE>
1

$$$$