118753584
  -OEChem-05171917113D

 31 32  0     1  0  0  0  0  0999 V2000
   -2.7986    1.6411   -0.6970 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3133    0.9848   -0.2367 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5383   -0.1080   -0.5212 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2068   -0.1382    0.8075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7626   -0.3597    0.5091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0167    0.2612   -0.4361 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5010    0.5106    0.3175 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1380    0.7021    0.5968 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9568   -0.7761   -0.0560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3144   -1.6251    0.1418 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0361   -1.8334   -0.1391 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4217    1.5679    0.4007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5112    0.0508   -0.2244 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3198   -0.9676   -0.3353 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2204    0.0942   -0.2477 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7722    1.3596    0.1197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9806   -1.3642    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3045    0.6276    1.5890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6060   -1.0558    1.2561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7190   -0.3022   -1.3269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2214    1.6889    0.8842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0068   -2.4596    0.0672 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3639   -2.8307   -0.4249 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0938    2.5654    0.6859 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6794   -1.9540   -0.6234 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4694    2.1901    0.1896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8448   -1.6393    1.0487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4247   -2.0490   -0.6449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0411   -1.4399   -0.2563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0366    2.1428    0.1013 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6723   -1.0418   -0.7583 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 30  1  0  0  0  0
  2 13  2  0  0  0  0
  3 15  1  0  0  0  0
  3 31  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5  8  2  0  0  0  0
  5 10  1  0  0  0  0
  6 13  1  0  0  0  0
  6 20  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 12  1  0  0  0  0
  8 21  1  0  0  0  0
  9 11  1  0  0  0  0
  9 14  1  0  0  0  0
 10 11  2  0  0  0  0
 10 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 16  2  0  0  0  0
 12 24  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  2  0  0  0  0
 14 25  1  0  0  0  0
 15 16  1  0  0  0  0
 16 26  1  0  0  0  0
 17 27  1  0  0  0  0
 17 28  1  0  0  0  0
 17 29  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02534

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <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

$$$$