Mrv1909 11262021342D          

 11 11  0  0  0  0            999 V2000
   -0.0068   -1.2360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0068   -0.4017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8275   -1.2360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8275   -1.2360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0068   -2.0464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7175    0.0171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7175    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7175    0.8171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7175    0.8343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0068    1.2360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0068    2.0464    0.0000 C   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
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
  9 10  2  0  0  0  0
M  END
> <DATABASE_ID>
DB15956

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=CCC(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

> <INCHI_KEY>
WUOACPNHFRMFPN-UHFFFAOYSA-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>
19.068760635093753

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(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>
48.4619

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.56e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
stearyl alcohol

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB15956

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Terpineol

$$$$