Mrv2104 09302317312D          

 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  1  0  0  0  0
  6 12  1  6  0  0  0
M  END
> <DATABASE_ID>
PHUB003064

> <DATABASE_NAME>
phytohub

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H16O2/c1-10(2)7-4-8(10)9(12)3-6(7)5-11/h3,7-9,11-12H,4-5H2,1-2H3/t7?,8?,9-/m1/s1

> <INCHI_KEY>
UINQEKTYJJUDKB-AMDVSUOASA-N

> <FORMULA>
C10H16O2

> <MOLECULAR_WEIGHT>
168.236

> <EXACT_MASS>
168.115029755

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-4.1286063287053557e-08

> <JCHEM_AVERAGE_POLARIZABILITY>
19.00181160509179

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R)-4-(hydroxymethyl)-6,6-dimethylbicyclo[3.1.1]hept-3-en-2-ol

> <JCHEM_LOGP>
0.36803295266666686

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.251876077731124

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.443303018001433

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7381465983954714

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
47.9355

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-4-(hydroxymethyl)-6,6-dimethylbicyclo[3.1.1]hept-3-en-2-ol

> <JCHEM_VEBER_RULE>
0

$$$$