Mrv1909 09191919262D          

 34 36  0  0  0  0            999 V2000
   -1.2879   -1.8763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7004   -1.1618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1129   -0.4473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9859   -0.7493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2714   -1.1618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4148   -1.5743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4148   -2.3993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7004   -2.8118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7004   -3.6368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4148   -4.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1293   -3.6368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1293   -2.8118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4148   -4.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7004   -5.2868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1293   -5.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1293   -6.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8438   -6.5243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5582   -6.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5582   -5.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8438   -4.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2727   -6.5243    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.2714    1.3131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4430    1.7256    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2714    0.4881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1574    0.4881    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4430    0.0756    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1574    1.3131    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9859    0.0756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8719    0.0756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4430   -0.7493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8719    1.7256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1574    2.9631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4430    2.5506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2714    2.9631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  7 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 15 20  1  0  0  0  0
 18 21  1  0  0  0  0
 22 23  1  0  0  0  0
 23 33  1  6  0  0  0
 22 24  1  0  0  0  0
 24 28  1  0  0  0  0
 25 29  1  6  0  0  0
 26 24  1  0  0  0  0
 25 26  1  0  0  0  0
 26 30  1  1  0  0  0
 27 25  1  0  0  0  0
 23 27  1  0  0  0  0
 27 31  1  1  0  0  0
 33 32  1  0  0  0  0
 33 34  2  0  0  0  0
  4 28  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02799

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C)(OC1=CC=C(C=C1)C(O)C1=CC=C(Cl)C=C1)C(=O)OC1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C23H25ClO10/c1-23(2,22(31)33-21-18(28)16(26)17(27)19(32-21)20(29)30)34-14-9-5-12(6-10-14)15(25)11-3-7-13(24)8-4-11/h3-10,15-19,21,25-28H,1-2H3,(H,29,30)/t15?,16-,17-,18+,19-,21?/m0/s1

> <INCHI_KEY>
UJNGWDHZBYRDRO-FRYOACGXSA-N

> <FORMULA>
C23H25ClO10

> <MOLECULAR_WEIGHT>
496.89

> <EXACT_MASS>
496.1136247

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_POLARIZABILITY>
48.3119016357996

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4S,5R)-6-[(2-{4-[(4-chlorophenyl)(hydroxy)methyl]phenoxy}-2-methylpropanoyl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
1.35

> <JCHEM_LOGP>
1.9682295279999997

> <ALOGPS_LOGS>
-3.32

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.198936633861024

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.161592478189212

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3637253021231515

> <JCHEM_POLAR_SURFACE_AREA>
162.98000000000002

> <JCHEM_REFRACTIVITY>
116.01509999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.35e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R)-6-({2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoyl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET02799

> <NAME>
Reduced Fenofibric Acid Glucuronide

$$$$