Mrv1652309272007312D          

 11 11  0  0  0  0            999 V2000
10001.095610000.4577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.810310000.0458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.507510001.1705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.683610001.1705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.2396 9998.8094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.668910000.4590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.954410000.0465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.9544 9999.2214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.6689 9998.8090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.3834 9999.2214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.383410000.0465    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11  1  1  6  0  0  0
  8  5  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB112409

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H18O/c1-8-4-6-9(7-5-8)10(2,3)11/h4,9,11H,5-7H2,1-3H3/t9-/m1/s1

> <INCHI_KEY>
WUOACPNHFRMFPN-SECBINFHSA-N

> <FORMULA>
C10H18O

> <MOLECULAR_WEIGHT>
154.2493

> <EXACT_MASS>
154.135765198

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
18.709010827929056

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(1S)-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_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>
(-)-α-terpineol

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB112409

> <GENERIC_NAME>
(S)-α-Terpineol

$$$$