Mrv1718004051813522D          

 24 25  0  0  0  0            999 V2000
   -1.8750   -1.6861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5895   -2.0986    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5895   -2.9237    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8750   -3.3361    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1605   -2.9237    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1605   -2.0986    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4460   -1.6861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4460   -0.8611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2683   -0.4486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2683    0.3764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4459    0.7889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1605    0.3764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1605   -0.4486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4459    1.6139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3039   -1.6861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8750   -4.1611    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3039   -0.8611    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0184   -2.0986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7329   -1.6861    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1605   -4.5736    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4460   -3.3363    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3039   -3.3363    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2684   -2.9238    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3038   -4.1613    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  1  0  0  0
  7  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8  9  2  0  0  0  0
 13  8  1  0  0  0  0
 11 14  1  0  0  0  0
  2 15  1  1  0  0  0
  4 16  1  1  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 16 20  1  0  0  0  0
  5 21  1  6  0  0  0
  3 22  1  6  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02032

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C13H16O7/c1-6-2-4-7(5-3-6)19-13-10(16)8(14)9(15)11(20-13)12(17)18/h2-5,8-11,13-16H,1H3,(H,17,18)/t8-,9-,10+,11-,13+/m0/s1

> <INCHI_KEY>
JPAUCQAJHLSMQW-XPORZQOISA-N

> <FORMULA>
C13H16O7

> <MOLECULAR_WEIGHT>
284.2619

> <EXACT_MASS>
284.089602866

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
27.437295704220595

> <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-(4-methylphenoxy)oxane-2-carboxylic acid

> <ALOGPS_LOGP>
-0.45

> <JCHEM_LOGP>
0.23530832833333412

> <ALOGPS_LOGS>
-1.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.216821421434362

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2973006426730334

> <JCHEM_PKA_STRONGEST_BASIC>
-3.686826761377044

> <JCHEM_POLAR_SURFACE_AREA>
116.45000000000002

> <JCHEM_REFRACTIVITY>
65.09190000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.40e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-methylphenoxy)oxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET02032

> <NAME>
p-cresol glucuronide

$$$$