Mrv0541 02241200502D          

 21 22  0  0  1  0            999 V2000
   18.4500   -5.9221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.4500   -8.3972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8790   -7.5721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0210   -5.9221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0210   -7.5721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8790   -5.0971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5934   -6.3346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7355   -4.6846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.4500   -7.5721    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.1645   -7.1596    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.7355   -7.1596    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.1645   -6.3346    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.7355   -6.3346    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.8790   -5.9221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0210   -5.0971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3065   -4.6846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5920   -5.0971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3065   -3.8596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8775   -4.6846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5920   -3.4471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8775   -3.8596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
  9  2  1  6  0  0  0
 10  3  1  1  0  0  0
 13  4  1  6  0  0  0
  4 15  1  0  0  0  0
 11  5  1  1  0  0  0
  6 14  1  0  0  0  0
  7 14  2  0  0  0  0
  8 15  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  6  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET00584

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C13H14O8/c14-7-8(15)10(11(17)18)20-13(9(7)16)21-12(19)6-4-2-1-3-5-6/h1-5,7-10,13-16H,(H,17,18)/t7-,8-,9+,10-,13-/m0/s1

> <INCHI_KEY>
NLOPFVNXNMEEDI-UNLLLRGISA-N

> <FORMULA>
C13H14O8

> <MOLECULAR_WEIGHT>
298.2455

> <EXACT_MASS>
298.068867424

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9998759795072688

> <JCHEM_AVERAGE_POLARIZABILITY>
27.29517152027923

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
-0.68

> <JCHEM_LOGP>
-0.11696483133333291

> <ALOGPS_LOGS>
-0.99

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.212228537569501

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.1169568332413657

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6869065379340937

> <JCHEM_POLAR_SURFACE_AREA>
133.52

> <JCHEM_REFRACTIVITY>
65.61280000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.06e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET00584

> <NAME>
Benzoyl glucuronide (Benzoic acid)

> <UNII>
OC94T61O9A

$$$$