20476784
  -OEChem-05041818133D

 42 44  0     1  0  0  0  0  0999 V2000
    2.7760   -2.3609   -0.0195 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5698    1.7548    0.4314 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4366    1.0536    0.6825 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3133    0.0470   -0.1265 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1780    0.8022   -0.1997 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1588    0.5370   -1.5898 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7014    1.0698   -1.6314 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0121   -0.7005   -0.0941 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4255   -1.1965   -0.0606 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9422    2.5138    0.6607 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2348    0.6865    2.1663 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7359   -0.1738    0.3279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0819   -1.4532   -0.0045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4753   -0.9657   -0.0374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3274   -1.2159    1.0383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9393   -0.2547   -1.1441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6435   -0.7552    1.0073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2555    0.2062   -1.1752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1076   -0.0443   -0.0994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5142    0.4500   -0.1321 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3001    1.3891    0.0776 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2975   -0.2731   -2.3153 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8686    1.3334   -1.8374 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6904    2.1395   -1.8658 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1138    0.5593   -2.4025 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8592    2.6153    1.2520 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1691    2.8922   -0.3384 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1897    3.1829    1.0935 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1591    0.8442    2.7339 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4587    1.3185    2.6133 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9390   -0.3527    2.3367 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7721   -0.5688    1.3485 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2425   -0.9006   -0.3167 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3128    0.7557    0.3015 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0152   -2.5300    0.1155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9791   -1.7675    1.9082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2949   -0.0567   -1.9967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2970   -0.9544    1.8524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6053    0.7590   -2.0430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8931    0.4916   -1.1593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1768   -0.2103    0.4382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4980    2.0423    0.3932 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2 20  1  0  0  0  0
  2 42  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 12  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 21  1  0  0  0  0
  6  7  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  2  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 14  1  0  0  0  0
 13 35  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 36  1  0  0  0  0
 16 18  2  0  0  0  0
 16 37  1  0  0  0  0
 17 19  2  0  0  0  0
 17 38  1  0  0  0  0
 18 19  1  0  0  0  0
 18 39  1  0  0  0  0
 19 20  1  0  0  0  0
 20 40  1  0  0  0  0
 20 41  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02091

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/ALBPDMPUDVUDLS-GXDHUFHOSA-N/SDF?record_type=3d

> <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

$$$$