Mrv1718005071812362D          

 21 22  0  0  0  0            999 V2000
   16.7886   -6.8525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7886   -9.3275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7886   -7.6775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5032   -8.9149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5032   -8.0900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0742   -8.9149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0742   -8.0900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7886  -10.1525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0741   -6.4399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0741   -5.6149    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.3596   -6.8525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6451   -5.6149    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.6451   -6.4400    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.3596   -5.2024    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.3596   -7.6774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9307   -5.2024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9307   -6.8524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3596   -4.3775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7885   -4.3775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7885   -5.2025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5030   -5.6150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  2  0  0  0  0
  3  5  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  2  0  0  0  0
  6  7  1  0  0  0  0
  8  2  1  0  0  0  0
  1  9  1  0  0  0  0
 10 20  1  1  0  0  0
 11 15  1  0  0  0  0
 12 16  1  1  0  0  0
 13 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 17  1  6  0  0  0
 14 12  1  0  0  0  0
 10 14  1  0  0  0  0
 14 18  1  6  0  0  0
 20 19  1  0  0  0  0
 20 21  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02100

> <DATABASE_NAME>
drugbank

> <SMILES>
O[C@@H]1[C@@H](O)[C@H](O)[C@H](C(OC2=CC=C(O)C=C2)C1O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C13H16O8/c14-5-1-3-6(4-2-5)21-12-7(13(19)20)8(15)9(16)10(17)11(12)18/h1-4,7-12,14-18H,(H,19,20)/t7-,8-,9+,10-,11?,12?/m1/s1

> <INCHI_KEY>
IIIYQTWIVYFTAL-VROMJZNISA-N

> <FORMULA>
C13H16O8

> <MOLECULAR_WEIGHT>
300.263

> <EXACT_MASS>
300.084517475

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
27.65031028938479

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2R,3S,4R)-2,3,4,5-tetrahydroxy-6-(4-hydroxyphenoxy)cyclohexane-1-carboxylic acid

> <ALOGPS_LOGP>
-0.87

> <JCHEM_LOGP>
-1.4537752343333332

> <ALOGPS_LOGS>
-0.99

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.909176111789316

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6073939248396703

> <JCHEM_PKA_STRONGEST_BASIC>
-3.441534438665994

> <JCHEM_POLAR_SURFACE_AREA>
147.68

> <JCHEM_REFRACTIVITY>
66.89419999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.09e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,3S,4R)-2,3,4,5-tetrahydroxy-6-(4-hydroxyphenoxy)cyclohexane-1-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET02100

> <NAME>
hydroquinone glucuronide

> <UNII>
7UQ83N5MHX

$$$$