87235
  -OEChem-04221913273D

 33 34  0     1  0  0  0  0  0999 V2000
    0.3252   -0.4291    0.2296 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1420    1.3660    0.4899 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6008    2.0369    0.4787 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8644   -0.6182   -0.6741 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9506    3.1480   -0.1659 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6178   -2.9998   -0.4507 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7748   -2.8562    0.8830 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5492    1.3406   -0.1917 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7345   -0.1554    0.0637 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1983    1.8322    0.3291 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5050   -0.9361   -0.3837 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0611    0.9228   -0.1370 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5633   -2.3492    0.0991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2791    0.6629    0.1996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7220    0.5793   -1.1167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9839    0.0373    1.2232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8817   -0.1369   -1.4126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1437   -0.6790    0.9272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5925   -0.7661   -0.3907 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6531    1.5759   -1.2583 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9477   -0.3285    1.1258 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2111    1.8974    1.4241 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3771   -0.9528   -1.4732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0457    1.0029   -1.2269 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4430    1.6957    0.1320 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6883   -0.4706   -1.6190 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6933    3.7088    0.1166 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6747   -3.9300   -0.1445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1922    1.0775   -1.9232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6376    0.1020    2.2507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2337   -0.2013   -2.4380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6972   -1.1690    1.7229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4961   -1.3229   -0.6209 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  2 12  1  0  0  0  0
  2 14  1  0  0  0  0
  3  8  1  0  0  0  0
  3 25  1  0  0  0  0
  4  9  1  0  0  0  0
  4 26  1  0  0  0  0
  5 10  1  0  0  0  0
  5 27  1  0  0  0  0
  6 13  1  0  0  0  0
  6 28  1  0  0  0  0
  7 13  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 20  1  0  0  0  0
  9 11  1  0  0  0  0
  9 21  1  0  0  0  0
 10 12  1  0  0  0  0
 10 22  1  0  0  0  0
 11 13  1  0  0  0  0
 11 23  1  0  0  0  0
 12 24  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 29  1  0  0  0  0
 16 18  2  0  0  0  0
 16 30  1  0  0  0  0
 17 19  2  0  0  0  0
 17 31  1  0  0  0  0
 18 19  1  0  0  0  0
 18 32  1  0  0  0  0
 19 33  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02417

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@@]1(OC2=CC=CC=C2)O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C12H14O7/c13-7-8(14)10(11(16)17)19-12(9(7)15)18-6-4-2-1-3-5-6/h1-5,7-10,12-15H,(H,16,17)/t7-,8-,9+,10-,12+/m0/s1

> <INCHI_KEY>
WVHAUDNUGBNUDZ-GOVZDWNOSA-N

> <FORMULA>
C12H14O7

> <MOLECULAR_WEIGHT>
270.2354

> <EXACT_MASS>
270.073952802

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_POLARIZABILITY>
25.19251156727905

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-phenoxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
-0.78

> <JCHEM_LOGP>
-0.27811306099999966

> <ALOGPS_LOGS>
-0.93

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.21682142409573

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3626031250011943

> <JCHEM_PKA_STRONGEST_BASIC>
-3.68682676137145

> <JCHEM_POLAR_SURFACE_AREA>
116.45

> <JCHEM_REFRACTIVITY>
60.050700000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.20e+01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$