54343088
  -OEChem-10261720043D

 34 34  0     0  0  0  0  0  0999 V2000
   -2.2340    2.1419    0.0017 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1431   -1.9650   -0.0136 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7447   -0.4283   -0.0029 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2513   -0.0620   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0708   -1.2706   -1.2553 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0811   -1.2477    1.2618 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6886    0.7956   -0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2867   -1.0695    0.0136 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8612    1.2772   -0.0123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4583    0.6014    0.0041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0680   -0.7377    0.0158 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5063    1.6088   -0.0101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8708    0.9478    0.0073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9366   -0.1667    0.0236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3759    0.3415    0.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4038   -0.7668   -0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5497    1.4282    0.8668 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5432    1.4117   -0.9128 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7391    0.4795   -0.0187 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5346   -2.1965    1.2989 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8323   -0.6888    2.1717 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1491   -1.4920    1.3021 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8148   -0.7281   -2.1732 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5238   -2.2197   -1.2709 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1384   -1.5159   -1.2997 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5636   -2.1196    0.0231 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5686    2.0987   -0.0235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7824   -1.5546    0.0280 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2275    2.6593   -0.0194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7892   -0.7696    0.9275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7782   -0.8030   -0.8554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5456    0.9636   -0.8834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5728    0.9603    0.8848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4531   -0.4248   -0.0366 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2 16  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  5 25  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 11  1  0  0  0  0
  8 26  1  0  0  0  0
  9 12  2  0  0  0  0
  9 27  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 15 16  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 16 34  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01651

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC(C)(C)C1=CC=C(C=C1)C(=O)CCC=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H18O2/c1-14(2,3)12-8-6-11(7-9-12)13(16)5-4-10-15/h6-10H,4-5H2,1-3H3

> <INCHI_KEY>
UAIVWKRILRHHTB-UHFFFAOYSA-N

> <FORMULA>
C14H18O2

> <MOLECULAR_WEIGHT>
218.296

> <EXACT_MASS>
218.13067982

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_POLARIZABILITY>
25.34931982231628

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(4-tert-butylphenyl)-4-oxobutanal

> <ALOGPS_LOGP>
4.21

> <JCHEM_LOGP>
2.7421961

> <ALOGPS_LOGS>
-3.91

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.838004385656944

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.504545050197276

> <JCHEM_PKA_STRONGEST_BASIC>
-6.832890260676869

> <JCHEM_POLAR_SURFACE_AREA>
34.14

> <JCHEM_REFRACTIVITY>
65.0946

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.71e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-(4-tert-butylphenyl)-4-oxobutanal

> <JCHEM_VEBER_RULE>
1

$$$$