Mrv1652306031609212D          

 14 15  0  0  1  0            999 V2000
    0.2520   -0.3658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2565    0.6948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5362    0.1547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1206   -0.5580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5423    1.5837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3673    1.5802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2326    0.1301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1267    0.8710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2957   -0.5544    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3017    0.8745    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8862    0.1618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7828    2.2929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8801   -1.2671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8923    1.5907    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  6  5  1  0  0  0  0
  8  3  2  0  0  0  0
  8  5  1  0  0  0  0
  9  4  1  0  0  0  0
  9  7  1  0  0  0  0
 10  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  1  1  0  0  0  0
 11  2  1  0  0  0  0
 11  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12  6  1  0  0  0  0
  9 13  1  1  0  0  0
 10 14  1  1  0  0  0
M  END
> <DATABASE_ID>
CHEM045496

> <DATABASE_NAME>
chemdb

> <SMILES>
[H][C@@]12C[C@@]([H])(C(CCO)=CC1)C2(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C11H18O/c1-11(2)9-4-3-8(5-6-12)10(11)7-9/h3,9-10,12H,4-7H2,1-2H3/t9-,10-/m0/s1

> <INCHI_KEY>
ROKSAUSPJGWCSM-UWVGGRQHSA-N

> <FORMULA>
C11H18O

> <MOLECULAR_WEIGHT>
166.264

> <EXACT_MASS>
166.1357652

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
20.044491845264318

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]ethan-1-ol

> <ALOGPS_LOGP>
3.22

> <JCHEM_LOGP>
1.8095514946666666

> <ALOGPS_LOGS>
-2.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.989000185661215

> <JCHEM_PKA_STRONGEST_BASIC>
-1.9288113187917846

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
51.251999999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.29e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]ethanol

> <JCHEM_VEBER_RULE>
1

> <NAME>
(1R)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-ethanol

> <CAS>
35836-73-8

$$$$