T3O
  Mrv0541 02241214122D          

 22 24  0  0  0  0            999 V2000
    1.2047    0.8940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6549    0.4580    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0991    0.2923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2810    1.2700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3910   -0.3446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1135    0.0797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0735    0.0904    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1205   -0.8965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0184   -0.8228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2796   -1.7849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3042   -1.0760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7163   -0.4951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0774   -0.2700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6692   -0.8449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4629   -0.6198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6648    0.1801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4585    0.4052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0730    0.7550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2793    0.5299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8252    1.0165    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4741    0.5152    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2161   -0.1937    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  2 12  1  0  0  0  0
  2 20  1  1  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 21  1  6  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  1  0  0  0
 12 22  1  6  0  0  0
 13 14  1  0  0  0  0
 13 19  2  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 18 19  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08595

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]12CC=C(C)[C@]([H])(C1)[C@@]([H])(OC2(C)C)C1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H22O2/c1-11-4-7-13-10-15(11)16(19-17(13,2)3)12-5-8-14(18)9-6-12/h4-6,8-9,13,15-16,18H,7,10H2,1-3H3/t13-,15-,16-/m0/s1

> <INCHI_KEY>
BBZPJHFECDCNGT-BPUTZDHNSA-N

> <FORMULA>
C17H22O2

> <MOLECULAR_WEIGHT>
258.3554

> <EXACT_MASS>
258.161979948

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.003361914765080308

> <JCHEM_AVERAGE_POLARIZABILITY>
29.421924354700625

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[(1S,2R,5S)-4,4,8-trimethyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]phenol

> <ALOGPS_LOGP>
4.76

> <JCHEM_LOGP>
3.744970155333333

> <ALOGPS_LOGS>
-3.86

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.471950779839526

> <JCHEM_PKA_STRONGEST_BASIC>
-4.222029661929717

> <JCHEM_POLAR_SURFACE_AREA>
29.46

> <JCHEM_REFRACTIVITY>
77.61580000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.55e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB08595

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-[(1S,2R,5S)-4,4,8-TRIMETHYL-3-OXABICYCLO[3.3.1]NON-7-EN-2-YL]PHENOL

$$$$