55223
  -OEChem-10051722573D

 32 33  0     0  0  0  0  0  0999 V2000
    1.0399   -0.7631   -0.5380 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8911    2.0348    0.0801 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9097   -0.2599   -0.8399 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9347    1.7817   -0.7920 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6227    1.5100    0.5571 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1665   -0.8803    0.3423 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2367   -1.3705    0.4665 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3696   -0.6011   -0.2507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5703    0.2600    1.0365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0744   -1.5612   -0.4686 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9453    0.6653   -0.2360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7901    0.0386    0.1090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8823    0.7196    0.9201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3862   -1.1017   -0.5853 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1369   -1.7287    0.0253 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3017    0.8059    0.0574 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4933   -1.5882    0.3189 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0757   -0.3210    0.3348 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1359    1.8435   -0.5261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1586    0.5163   -0.0114 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6188   -1.1459    1.4719 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2697   -2.4603    0.3449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8714    0.8005    1.6695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7708   -2.4495   -1.0163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1770    1.6102    1.4689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0599   -1.6619   -1.2275 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6998   -2.7230    0.0069 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0964   -2.4658    0.5327 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1336   -0.2267    0.5648 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6387    2.8241   -0.5011 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8325    1.9321    0.3022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8302    0.0708   -0.9148 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  2 16  1  0  0  0  0
  2 31  1  0  0  0  0
  3 20  1  0  0  0  0
  3 32  1  0  0  0  0
  4 19  2  0  0  0  0
  5 20  2  0  0  0  0
  6  7  1  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 11  1  0  0  0  0
  8 15  2  0  0  0  0
  9 13  1  0  0  0  0
  9 23  1  0  0  0  0
 10 14  2  0  0  0  0
 10 24  1  0  0  0  0
 11 16  2  0  0  0  0
 11 19  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 12 20  1  0  0  0  0
 13 25  1  0  0  0  0
 14 26  1  0  0  0  0
 15 17  1  0  0  0  0
 15 27  1  0  0  0  0
 16 18  1  0  0  0  0
 17 18  2  0  0  0  0
 17 28  1  0  0  0  0
 18 29  1  0  0  0  0
 19 30  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13027

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC(=O)C1=CC=C(COC2=CC=CC(O)=C2C=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H12O5/c16-8-12-13(17)2-1-3-14(12)20-9-10-4-6-11(7-5-10)15(18)19/h1-8,17H,9H2,(H,18,19)

> <INCHI_KEY>
XEDONBRPTABQFB-UHFFFAOYSA-N

> <FORMULA>
C15H12O5

> <MOLECULAR_WEIGHT>
272.256

> <EXACT_MASS>
272.068473486

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_POLARIZABILITY>
27.13501851879826

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[(2-formyl-3-hydroxyphenoxy)methyl]benzoic acid

> <ALOGPS_LOGP>
2.70

> <JCHEM_LOGP>
3.256567598666665

> <ALOGPS_LOGS>
-3.88

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.460002169848147

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.062995085381618

> <JCHEM_PKA_STRONGEST_BASIC>
-4.916874552686901

> <JCHEM_POLAR_SURFACE_AREA>
83.83

> <JCHEM_REFRACTIVITY>
72.95490000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.62e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-(2-formyl-3-hydroxyphenoxymethyl)benzoic acid

> <JCHEM_VEBER_RULE>
0

$$$$