Mrv1909 11262021382D          

 14 14  0  0  0  0            999 V2000
    2.3825    1.1136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5675    0.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2888    0.1965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4738    0.0514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2401   -0.3617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9579    0.0506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6673   -0.3617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6673   -1.1868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9579   -1.5993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2401   -1.1868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3825   -1.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0540    0.6796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7570   -0.7234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0358    1.5993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  2 14  1  0  0  0  0
M  END
> <DATABASE_ID>
DB15957

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(=O)OC(C)(C)C1CCC(C)=CC1

> <INCHI_IDENTIFIER>
InChI=1S/C12H20O2/c1-9-5-7-11(8-6-9)12(3,4)14-10(2)13/h5,11H,6-8H2,1-4H3

> <INCHI_KEY>
IGODOXYLBBXFDW-UHFFFAOYSA-N

> <FORMULA>
C12H20O2

> <MOLECULAR_WEIGHT>
196.29

> <EXACT_MASS>
196.146329884

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0

> <JCHEM_AVERAGE_POLARIZABILITY>
23.056361503718836

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(4-methylcyclohex-3-en-1-yl)propan-2-yl acetate

> <ALOGPS_LOGP>
4.32

> <JCHEM_LOGP>
2.615422917999999

> <ALOGPS_LOGS>
-3.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.010767657855061

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
57.61339999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.42e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
stearyl alcohol

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB15957

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Terpinyl acetate

> <SYNONYMS>
Terpineol acetate

$$$$