Mrv2104 06072104192D          

 11 11  0  0  0  0            999 V2000
   -1.0491    2.0973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7636    1.6848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7636    0.8597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0491    0.4473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3346    0.8597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3346    1.6848    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4780    0.4471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3798    2.0973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0943    1.6848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7923    2.8118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0326    2.8117    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  3  7  1  0  0  0  0
  6  8  1  1  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB000090

> <DATABASE_NAME>
phytohub

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

> <INCHI_IDENTIFIER>
InChI=1/C10H18O/c1-8-4-6-9(7-5-8)10(2,3)11/h4,9,11H,5-7H2,1-3H3/t9-/s2

> <INCHI_KEY>
WUOACPNHFRMFPN-IMWMWJONNA-N

> <FORMULA>
C10H18O

> <MOLECULAR_WEIGHT>
154.253

> <EXACT_MASS>
154.1357652

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.3388709570955584e-08

> <JCHEM_AVERAGE_POLARIZABILITY>
18.74433003204915

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(1R)-4-methylcyclohex-3-en-1-yl]propan-2-ol

> <ALOGPS_LOGP>
3.17

> <JCHEM_LOGP>
2.1742975076666666

> <ALOGPS_LOGS>
-2.00

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.402266970394027

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8732484271496527

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
48.46189999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.56e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lily of valley

> <JCHEM_VEBER_RULE>
1

$$$$