Mrv1652306231722472D          

 19 21  0  0  1  0            999 V2000
   -1.2105    3.1038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2294    2.2790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5246    1.8502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5435    1.0254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2673    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9721    1.0582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9532    1.8830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6580    2.3118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2862   -0.1953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2733    0.5639    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2543   -0.2609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8472   -0.6569    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5709   -0.2609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5899    0.5639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8850    0.9927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6599    0.1726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3417    0.3751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2999   -0.1258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1273    1.8223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  5  9  1  0  0  0  0
 10  4  1  6  0  0  0
 10 11  1  0  0  0  0
 12 11  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
 12 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 15 19  1  6  0  0  0
M  END
> <DATABASE_ID>
DB13714

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=CC(O)=C(C=C1C)[C@H]1C[C@@H]2CC[C@@]1(C)C2(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C18H26O/c1-11-8-14(16(19)9-12(11)2)15-10-13-6-7-18(15,5)17(13,3)4/h8-9,13,15,19H,6-7,10H2,1-5H3/t13-,15+,18+/m0/s1

> <INCHI_KEY>
RNRHMQWZFJXKLZ-JCKWVBRZSA-N

> <FORMULA>
C18H26O

> <MOLECULAR_WEIGHT>
258.405

> <EXACT_MASS>
258.198365457

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
31.331044560195608

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4,5-dimethyl-2-[(1R,2S,4S)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-yl]phenol

> <ALOGPS_LOGP>
5.96

> <JCHEM_LOGP>
5.364369477333333

> <ALOGPS_LOGS>
-4.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.862569264370547

> <JCHEM_PKA_STRONGEST_BASIC>
-5.197427166119142

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
80.5057

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.48e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,5-dimethyl-2-[(1R,2S,4S)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-yl]phenol

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB13714

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Xibornol

> <SYNONYMS>
Xibornol

$$$$