Mrv0541 07221312502D          

 30 32  0  0  0  0            999 V2000
   -0.3442   -0.0310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3700    0.3996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0713    0.3996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3442   -0.8560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0790    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8009   -0.0310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3519   -1.2556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0790   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8061    0.4306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5100    0.3661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8009   -0.8560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5099    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8061    1.2556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2189   -0.0310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5100   -1.2556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2189    0.4306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5099   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9424    0.0341    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6568    0.4466    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9424   -0.7910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6568   -1.2035    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3713   -0.7910    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3713    0.0341    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6568   -2.0285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0858   -1.2035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6568    1.2716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3713   -2.4410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9423   -2.4410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
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  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7  8  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
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 20 19  1  0  0  0  0
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 23 24  1  0  0  0  0
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 22 25  1  1  0  0  0
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 24 27  1  1  0  0  0
 20 28  1  6  0  0  0
 25 29  1  0  0  0  0
 25 30  2  0  0  0  0
M  END
> <DATABASE_ID>
DBMET00854

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C(=O)O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O)C1=CC=CC(OC2=CC=CC=C2)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H22O9/c1-11(12-6-5-9-14(10-12)28-13-7-3-2-4-8-13)20(27)30-21-17(24)15(22)16(23)18(29-21)19(25)26/h2-11,15-18,21-24H,1H3,(H,25,26)/t11?,15-,16-,17+,18-,21-/m0/s1

> <INCHI_KEY>
KXAAUVHIGIFUSM-RVLIQFCMSA-N

> <FORMULA>
C21H22O9

> <MOLECULAR_WEIGHT>
418.394

> <EXACT_MASS>
418.126382302

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9998259201131099

> <JCHEM_AVERAGE_POLARIZABILITY>
40.86904444570598

> <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-{[2-(3-phenoxyphenyl)propanoyl]oxy}oxane-2-carboxylic acid

> <ALOGPS_LOGP>
1.31

> <JCHEM_LOGP>
1.706474011333333

> <ALOGPS_LOGS>
-2.62

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.21267528197666

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.25761585981186

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6214490280065648

> <JCHEM_POLAR_SURFACE_AREA>
142.75000000000003

> <JCHEM_REFRACTIVITY>
100.47949999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.00e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET00854

> <NAME>
Fenoprofen glucuronide

$$$$