6434217
  -OEChem-04301812503D

 41 43  0     1  0  0  0  0  0999 V2000
   -2.3064    2.3276   -0.7288 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2308   -1.1475   -0.2991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0124    0.1285    0.1449 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9357   -0.7237    0.4550 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8570    0.1219    1.6879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4411   -0.4788    1.8972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6650    0.6491   -0.1268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0395    1.2142   -0.3170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0524   -1.2974   -1.8269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8296   -2.4778    0.2005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4263    0.2998   -0.3554 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4778    1.2485   -0.4532 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8328    0.6926   -0.2662 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5142    0.9551    0.9093 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3912   -0.0784   -1.2709 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7944    0.4302    1.0859 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6713   -0.6034   -1.0943 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3730   -0.3492    0.0841 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7414   -0.9112    0.2736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1061   -1.4299    0.3827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6162   -0.4965    2.1786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9188    1.1295    2.1153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7958    0.2057    2.4599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4996   -1.4138    2.4645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6886   -0.3937   -2.3245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3372   -2.0976   -2.0498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0037   -1.5575   -2.3049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7665   -2.7014   -0.3222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1354   -3.3037    0.0073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0568   -2.4960    1.2687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4594    0.3523   -1.4486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0668   -0.5273   -0.0342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8641    1.2295    0.0247 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4608    2.2472   -0.8834 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0734    1.5609    1.6965 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8538   -0.2830   -2.1931 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3317    0.6367    2.0077 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1120   -1.2079   -1.8827 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9428   -1.1127    1.3313 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8563   -1.8606   -0.2604 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4917   -0.2065   -0.0984 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
  4 20  1  0  0  0  0
  5  6  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  2  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 13  1  0  0  0  0
 12 34  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
 14 35  1  0  0  0  0
 15 17  2  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 18  1  0  0  0  0
 17 38  1  0  0  0  0
 18 19  1  0  0  0  0
 19 39  1  0  0  0  0
 19 40  1  0  0  0  0
 19 41  1  0  0  0  0
M  END
> <DATABASE_ID>
DB11219

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC1=CC=C(\C=C2/C3CCC(C)(C2=O)C3(C)C)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H22O/c1-12-5-7-13(8-6-12)11-14-15-9-10-18(4,16(14)19)17(15,2)3/h5-8,11,15H,9-10H2,1-4H3/b14-11+

> <INCHI_KEY>
HEOCBCNFKCOKBX-SDNWHVSQSA-N

> <FORMULA>
C18H22O

> <MOLECULAR_WEIGHT>
254.373

> <EXACT_MASS>
254.167065328

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
30.579130820294104

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3E)-1,7,7-trimethyl-3-[(4-methylphenyl)methylidene]bicyclo[2.2.1]heptan-2-one

> <ALOGPS_LOGP>
5.09

> <JCHEM_LOGP>
5.120853596

> <ALOGPS_LOGS>
-4.70

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-5.193062107361733

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
79.6796

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.10e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-methylbenzylidene camphor

> <JCHEM_VEBER_RULE>
1

$$$$