Mrv1909 09191919232D          

 34 36  0  0  0  0            999 V2000
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   -1.6587   -2.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0712   -2.0079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9442   -2.3099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2297   -2.7224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3732   -3.1349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3732   -3.9599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6587   -4.3724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6587   -5.1974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3732   -5.6099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0876   -5.1974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0876   -6.8474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0876   -7.6724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8021   -8.0849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.8021   -6.4349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2310   -8.0849    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.2297   -0.2474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4846    0.1650    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2297   -1.0724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4846   -1.4849    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1991   -0.2474    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9442   -1.4849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9136   -1.4849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4846   -2.3099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9136    0.1650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1991    1.4025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4846    0.9900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2297    1.4025    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
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 27 31  1  1  0  0  0
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  4 28  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02797

> <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/C23H23ClO10/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/h3-10,16-19,21,26-28H,1-2H3,(H,29,30)/t16-,17-,18+,19-,21?/m0/s1

> <INCHI_KEY>
BHOJZVSZYFTIOZ-DAZJWRSOSA-N

> <FORMULA>
C23H23ClO10

> <MOLECULAR_WEIGHT>
494.88

> <EXACT_MASS>
494.0979746

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
47.931866780844715

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
2.07

> <JCHEM_LOGP>
2.4106921453333334

> <ALOGPS_LOGS>
-3.50

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.212584988387086

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.1243713636795043

> <JCHEM_PKA_STRONGEST_BASIC>
-3.686899639544912

> <JCHEM_POLAR_SURFACE_AREA>
159.82000000000002

> <JCHEM_REFRACTIVITY>
115.49189999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.58e-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>
DBMET02797

> <NAME>
Fenofibryl Glucuronide

> <UNII>
89RC66Y5GF

$$$$