Mrv1718005041818132D          

 22 24  0  0  0  0            999 V2000
    1.2673   -2.6117    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0502    0.3361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6559   -1.2711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4424   -0.4743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0847   -2.0960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4974   -1.3816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0685   -1.1004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8550   -1.8973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9640    1.1564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8039    0.6714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8696   -2.0680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7829   -0.6878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7829    0.1369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4974    0.5492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0685    0.5492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4974    1.3741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0685    1.3741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7829    1.7867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7829    2.6117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0685    3.0241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4973    3.0241    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4973    2.1992    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3 11  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02091

> <DATABASE_NAME>
drugbank

> <SMILES>
[H]C([H])(O)C1=CC=C(\C=C2/C3CCC(C)(C2=O)C3(C)C)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H22O2/c1-17(2)15-8-9-18(17,3)16(20)14(15)10-12-4-6-13(11-19)7-5-12/h4-7,10,15,19H,8-9,11H2,1-3H3/b14-10+

> <INCHI_KEY>
ALBPDMPUDVUDLS-GXDHUFHOSA-N

> <FORMULA>
C18H22O2

> <MOLECULAR_WEIGHT>
270.372

> <EXACT_MASS>
270.161979948

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
31.548547281949567

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3E)-3-{[4-(hydroxymethyl)phenyl]methylidene}-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one

> <ALOGPS_LOGP>
4.07

> <JCHEM_LOGP>
3.840082439333334

> <ALOGPS_LOGS>
-4.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.00054694294392

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7985607671563297

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
81.45429999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.79e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3E)-3-{[4-(hydroxymethyl)phenyl]methylidene}-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBMET02091

> <NAME>
3-(4-hydroxymethylbenzylidene)camphor

$$$$