Mrv2104 09302317322D          

 12 13  0  0  1  0            999 V2000
    9.8952   -6.9353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8952   -7.7603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1807   -6.5228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1807   -8.1728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4662   -6.9353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4662   -7.7603    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1907   -7.3279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6916   -7.4074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1449   -8.4312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1907   -5.6282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8269   -5.1411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9284   -8.1131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  2  0  0  0  0
  4  6  1  0  0  0  0
  5  6  1  0  0  0  0
  4  7  1  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3 10  1  0  0  0  0
 10 11  2  0  0  0  0
  6 12  1  6  0  0  0
M  END
> <DATABASE_ID>
PHUB003065

> <DATABASE_NAME>
phytohub

> <SMILES>
CC1(C)C2CC1C(C=O)=C[C@H]2O

> <INCHI_IDENTIFIER>
InChI=1S/C10H14O2/c1-10(2)7-4-8(10)9(12)3-6(7)5-11/h3,5,7-9,12H,4H2,1-2H3/t7?,8?,9-/m1/s1

> <INCHI_KEY>
FJSIPPDQJADXEE-AMDVSUOASA-N

> <FORMULA>
C10H14O2

> <MOLECULAR_WEIGHT>
166.22

> <EXACT_MASS>
166.099379691

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-3.106183582579948e-08

> <JCHEM_AVERAGE_POLARIZABILITY>
18.15731683780207

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4R)-4-hydroxy-6,6-dimethylbicyclo[3.1.1]hept-2-ene-2-carbaldehyde

> <JCHEM_LOGP>
0.6818804560000004

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.506423307776453

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0146904451785783

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
46.9526

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(4R)-4-hydroxy-6,6-dimethylbicyclo[3.1.1]hept-2-ene-2-carbaldehyde

> <JCHEM_VEBER_RULE>
1

$$$$