461
  Mrv1909 05171921462D          

 16 17  0  0  0  0            999 V2000
    8.1323    1.2429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3627   -1.2516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5059   -0.0143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7915   -0.4267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9348   -0.0143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9348    0.8106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2202   -0.4267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0773   -0.0143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5059    0.8106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2202    1.2230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6721   -0.4553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6721    1.2516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4196    0.8278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4196   -0.0314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3627   -0.4267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6484   -0.0143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2 15  2  0  0  0  0
  3  4  1  0  0  0  0
  3  7  2  0  0  0  0
  3  9  1  0  0  0  0
  4  8  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  6 10  1  0  0  0  0
  6 12  1  0  0  0  0
  8 15  1  0  0  0  0
  9 10  2  0  0  0  0
 11 14  2  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02543

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(=O)CCC1=CC2=C(C=C1)C=C(O)C=C2

> <INCHI_IDENTIFIER>
InChI=1S/C14H14O2/c1-10(15)2-3-11-4-5-13-9-14(16)7-6-12(13)8-11/h4-9,16H,2-3H2,1H3

> <INCHI_KEY>
MLTSMDXZECLWCK-UHFFFAOYSA-N

> <FORMULA>
C14H14O2

> <MOLECULAR_WEIGHT>
214.264

> <EXACT_MASS>
214.099379691

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
24.023849791420535

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(6-hydroxynaphthalen-2-yl)butan-2-one

> <ALOGPS_LOGP>
3.31

> <JCHEM_LOGP>
3.0710997279999996

> <ALOGPS_LOGS>
-3.86

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.591539825347173

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.782795811303023

> <JCHEM_PKA_STRONGEST_BASIC>
-5.4968938288033495

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
63.948800000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.94e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,3S,4S)-2,3,4,5-tetrahydroxy-6-({[2-(4-hydroxyphenyl)-3-{4-[2-(piperidin-1-yl)ethoxy]benzoyl}-1-benzothiophen-6-yl]oxy}methyl)cyclohexane-1-carboxylic acid

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBMET02543

> <NAME>
4-(6-Hydroxy-2-naphthyl)- butan-2-one

> <UNII>
9161F1HY4G

$$$$