3469
  -OEChem-04221913523D

 17 17  0     0  0  0  0  0  0999 V2000
    1.2911   -2.1013   -0.1412 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9483    1.4135    0.1245 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9249    1.9236   -0.4993 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8260    0.0948    0.5059 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4844    0.1521    0.0187 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2534   -1.2205   -0.0732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5916    1.0374    0.0858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8984    0.5500    0.0609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0535   -1.7077   -0.0981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1293   -0.8224   -0.0311 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8413    0.6806    0.0472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4303    2.1094    0.1708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2484   -2.7744   -0.1698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1451   -1.2079   -0.0514 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9373   -3.0053   -0.2005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6073    2.3225    0.1832 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8418    2.2717   -0.4763 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 15  1  0  0  0  0
  2  8  1  0  0  0  0
  2 16  1  0  0  0  0
  3 11  1  0  0  0  0
  3 17  1  0  0  0  0
  4 11  2  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  9  1  0  0  0  0
  7  8  2  0  0  0  0
  7 12  1  0  0  0  0
  8 10  1  0  0  0  0
  9 10  2  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02420

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C7H6O4/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,8-9H,(H,10,11)

> <INCHI_KEY>
WXTMDXOMEHJXQO-UHFFFAOYSA-N

> <FORMULA>
C7H6O4

> <MOLECULAR_WEIGHT>
154.121

> <EXACT_MASS>
154.026608673

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
13.777778121056386

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,5-dihydroxybenzoic acid

> <ALOGPS_LOGP>
1.23

> <JCHEM_LOGP>
1.6736980806666664

> <ALOGPS_LOGS>
-1.10

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.024335409652737

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.5281776702814094

> <JCHEM_PKA_STRONGEST_BASIC>
-5.9344305698921325

> <JCHEM_POLAR_SURFACE_AREA>
77.76

> <JCHEM_REFRACTIVITY>
37.276

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.23e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
phenol O-(β-D-glucuronide)

> <JCHEM_VEBER_RULE>
0

$$$$