Mrv0541 02241200502D          

 31 33  0  0  1  0            999 V2000
   18.8070   -9.6209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3780   -9.6209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.8070  -12.0960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3780  -11.2709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2359  -11.2709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2359   -8.7959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.9504  -10.0334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0924   -8.3834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5201   -6.3209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.8070  -11.2709    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.0924  -10.8584    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.5215  -10.8584    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.0924  -10.0334    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.5215  -10.0334    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.2359   -9.6209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6635   -8.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3780   -8.7959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6635   -7.5584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9490   -8.7959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9490   -7.1459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3780   -7.1459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9490   -6.3209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3780   -6.3209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6635   -5.9083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2345   -5.9083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2345   -5.0833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5201   -4.6708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9490   -4.6708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5201   -3.8458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9490   -3.8458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2345   -3.4333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 14  1  0  0  0  0
 13  2  1  6  0  0  0
  2 17  1  0  0  0  0
 10  3  1  6  0  0  0
 11  4  1  1  0  0  0
 12  5  1  1  0  0  0
  6 15  1  0  0  0  0
  7 15  2  0  0  0  0
  8 17  2  0  0  0  0
  9 25  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  6  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  2  0  0  0  0
 22 25  1  0  0  0  0
 23 24  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 30  2  0  0  0  0
 29 31  2  0  0  0  0
 30 31  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET00589

> <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=C1)C(=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H22O9/c1-11(13-8-5-9-14(10-13)15(23)12-6-3-2-4-7-12)21(29)31-22-18(26)16(24)17(25)19(30-22)20(27)28/h2-11,16-19,22,24-26H,1H3,(H,27,28)/t11?,16-,17-,18+,19-,22-/m0/s1

> <INCHI_KEY>
PBTXSZZKPHBHMA-LYFYOZKASA-N

> <FORMULA>
C22H22O9

> <MOLECULAR_WEIGHT>
430.4047

> <EXACT_MASS>
430.126382302

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.999832539333462

> <JCHEM_AVERAGE_POLARIZABILITY>
42.95340140100275

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,3S,4S,5R,6S)-6-{[2-(3-benzoylphenyl)propanoyl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
1.26

> <JCHEM_LOGP>
1.6655398656666658

> <ALOGPS_LOGS>
-2.86

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.212675281983524

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2414276780051217

> <JCHEM_PKA_STRONGEST_BASIC>
-3.686898800056984

> <JCHEM_POLAR_SURFACE_AREA>
150.59

> <JCHEM_REFRACTIVITY>
104.81420000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.00e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET00589

> <NAME>
Ketoprofen glucuronide

$$$$