4838
  Mrv0541 02231217572D          

 20 21  0  0  1  0            999 V2000
    3.5220    0.6740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.5635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -0.1510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    2.3241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    1.9116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    1.0865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    1.9116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    1.0865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.6740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3634    3.0385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5384    3.0385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    0.6740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.1510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.5635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.3885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -1.8010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -1.8010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -2.6260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -2.6260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -3.0385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 13  1  0  0  0  0
  2 13  2  0  0  0  0
  3 14  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5  6  1  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  2  0  0  0  0
 19 20  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04838

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1CC(CC(C)(C)C1)OC(=O)C(O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H24O3/c1-12-9-14(11-17(2,3)10-12)20-16(19)15(18)13-7-5-4-6-8-13/h4-8,12,14-15,18H,9-11H2,1-3H3

> <INCHI_KEY>
WZHCOOQXZCIUNC-UHFFFAOYSA-N

> <FORMULA>
C17H24O3

> <MOLECULAR_WEIGHT>
276.3707

> <EXACT_MASS>
276.172544634

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.0206933894149933e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
30.94867940634959

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,3,5-trimethylcyclohexyl 2-hydroxy-2-phenylacetate

> <ALOGPS_LOGP>
3.79

> <JCHEM_LOGP>
3.715085545

> <ALOGPS_LOGS>
-3.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.991099938529693

> <JCHEM_PKA_STRONGEST_BASIC>
-4.1148928868871115

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
78.05940000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.95e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04838

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Cyclandelate

> <SYNONYMS>
3,3,5-Trimethylcyclohexyl mandelate; 3,5,5-Trimethylcyclohexyl amygdalate; Ciclandelato; Cyclandelate; Cyclandelatum

> <PRODUCTS>
Cyclospasmol Tablets 200mg

> <INTERNATIONAL_BRANDS>
Capilan; Cyclergine; Cyclospasmol

$$$$