Mrv1909 11281920212D          

 10 11  0  0  0  0            999 V2000
   -1.1270   -0.6740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -1.0865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3019    0.1509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3019   -0.6740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.5634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270    0.1509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    1.3884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -1.3885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -0.6740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  4  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5  3  1  0  0  0  0
  7  5  1  0  0  0  0
  1  6  1  0  0  0  0
  6  5  2  0  0  0  0
  3 10  1  0  0  0  0
  2 10  1  0  0  0  0
M  END
> <DATABASE_ID>
DB15573

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=CCC2CC1C2(C)C

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

> <INCHI_KEY>
GRWFGVWFFZKLTI-UHFFFAOYSA-N

> <FORMULA>
C10H16

> <MOLECULAR_WEIGHT>
136.238

> <EXACT_MASS>
136.125200515

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
17.21820124520764

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,6,6-trimethylbicyclo[3.1.1]hept-2-ene

> <ALOGPS_LOGP>
3.66

> <JCHEM_LOGP>
2.801661446333333

> <ALOGPS_LOGS>
-2.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
44.7223

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.58e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,4-dichlorobenzyl alcohol

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB15573

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
alpha-Pinene

> <SYNONYMS>
(±)-2-pinene; (±)-α-pinene; 2-pinene; Acintene A; alpha-Pinene; pin-2(3)-ene; α-pinene

$$$$