31211
  -OEChem-12101914073D

 28 28  0     0  0  0  0  0  0999 V2000
   -2.9345   -1.5511   -0.1236 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9166    1.0194   -0.5119 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2799   -0.1612    1.0040 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5198    0.2289    0.7783 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0677    0.4367    0.4340 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3790    0.0630   -0.4737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7685   -0.6634    0.3134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4102    1.7249    0.2423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1127   -0.4712   -0.0060 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8457   -0.1566   -0.1468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7542    1.9171   -0.0770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6055    0.8192   -0.2011 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7625   -0.3704   -1.3232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3523   -2.8352    0.0915 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8813    1.0764    1.3757 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6245   -0.6485    1.4301 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3060    0.9557   -1.1058 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0330   -0.7980   -1.0575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3265   -1.6406    0.4742 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2452    2.5862    0.3348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1319    2.9247   -0.2282 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7878   -0.5133   -0.9711 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4506   -1.2616   -1.8734 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7319    0.5060   -1.9752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3560    0.1524   -0.5566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9851   -2.9455    1.1176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5820   -3.0594   -0.6543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1478   -3.5758   -0.0420 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 14  1  0  0  0  0
  2 12  1  0  0  0  0
  2 25  1  0  0  0  0
  3 10  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7  9  1  0  0  0  0
  7 19  1  0  0  0  0
  8 11  2  0  0  0  0
  8 20  1  0  0  0  0
  9 12  2  0  0  0  0
 10 13  1  0  0  0  0
 11 12  1  0  0  0  0
 11 21  1  0  0  0  0
 13 22  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
M  END
> <DATABASE_ID>
DB15589

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
COC1=CC(CCC(C)=O)=CC=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C11H14O3/c1-8(12)3-4-9-5-6-10(13)11(7-9)14-2/h5-7,13H,3-4H2,1-2H3

> <INCHI_KEY>
OJYLAHXKWMRDGS-UHFFFAOYSA-N

> <FORMULA>
C11H14O3

> <MOLECULAR_WEIGHT>
194.2271

> <EXACT_MASS>
194.094294314

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
20.948581985327536

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(4-hydroxy-3-methoxyphenyl)butan-2-one

> <ALOGPS_LOGP>
2.02

> <JCHEM_LOGP>
1.9239517056666666

> <ALOGPS_LOGS>
-2.53

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.59152516614606

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.945876444592866

> <JCHEM_PKA_STRONGEST_BASIC>
-4.8903376293669645

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
53.96180000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.67e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
digoxigenin

> <JCHEM_VEBER_RULE>
0

$$$$