461
  Mrv1909 05171921112D          

 17 18  0  0  0  0            999 V2000
    2.3632   -1.2428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1328    1.2515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9896    0.0143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7040    0.4266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5607    0.0143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5607   -0.8105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2753    0.4266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4182    0.0143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9896   -0.8105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2753   -1.2230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8234    0.4552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8234   -1.2515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0759   -0.8277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0759    0.0314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1328    0.4266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8470    0.0143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4182   -0.8103    0.0000 O   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
  8 17  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02534

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(=O)C(O)CC1=CC2=C(C=C1)C=C(O)C=C2

> <INCHI_IDENTIFIER>
InChI=1S/C14H14O3/c1-9(15)14(17)7-10-2-3-12-8-13(16)5-4-11(12)6-10/h2-6,8,14,16-17H,7H2,1H3

> <INCHI_KEY>
QBALWNKUKFNSQF-UHFFFAOYSA-N

> <FORMULA>
C14H14O3

> <MOLECULAR_WEIGHT>
230.263

> <EXACT_MASS>
230.094294311

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_POLARIZABILITY>
24.841711879796627

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.06

> <JCHEM_LOGP>
2.200033807333333

> <ALOGPS_LOGS>
-3.58

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.320978905550742

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.782663047044956

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5334954091082333

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
65.44100000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.01e-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>
0

> <DRUGBANK_ID>
DBMET02534

> <NAME>
O-desmethyl-3-hydroxy-nabumetone

$$$$