Mrv1572004191618072D          

 29 29  0  0  0  0            999 V2000
   -1.7287    3.2369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7299    2.4095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0151    1.9967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2986    2.4100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3015    3.2405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0169    3.6497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4113    3.6557    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.4447    1.9976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1589    2.4107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4453    1.1725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1603    0.7622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1612   -0.0619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4467   -0.4759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7294   -0.0594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7319    0.7633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4461   -1.3009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1605   -1.7137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1600   -2.5387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8773   -1.3006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4482   -2.1256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8742   -2.9517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4452   -2.9509    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.4518   -2.0047    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.4477   -1.1797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6268   -2.0005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0351   -2.7173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1643   -2.4173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1633   -3.2423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8773   -3.6557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 13 14  1  0  0  0  0
  2  3  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
  5  7  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
  2  8  1  0  0  0  0
 17 18  1  0  0  0  0
  3  4  2  0  0  0  0
 17 19  1  0  0  0  0
  8  9  2  0  0  0  0
 17 20  1  0  0  0  0
  1  2  2  0  0  0  0
 18 21  2  0  0  0  0
  8 10  1  0  0  0  0
 18 22  1  0  0  0  0
  4  5  1  0  0  0  0
 10 11  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 11 12  1  0  0  0  0
 23 26  1  0  0  0  0
  5  6  2  0  0  0  0
 23 27  1  0  0  0  0
 12 13  2  0  0  0  0
 27 28  1  0  0  0  0
  6  1  1  0  0  0  0
 28 29  1  0  0  0  0
M  CHG  2  22  -1  23   1
M  END
> <DATABASE_ID>
DBSALT001885

> <DATABASE_NAME>
drugbank

> <SMILES>
C[N+](C)(C)CCO.CC(C)(OC1=CC=C(C=C1)C(=O)C1=CC=C(Cl)C=C1)C([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C17H15ClO4.C5H14NO/c1-17(2,16(20)21)22-14-9-5-12(6-10-14)15(19)11-3-7-13(18)8-4-11;1-6(2,3)4-5-7/h3-10H,1-2H3,(H,20,21);7H,4-5H2,1-3H3/q;+1/p-1

> <INCHI_KEY>
JWAZHODZSADEHB-UHFFFAOYSA-M

> <FORMULA>
C22H28ClNO5

> <MOLECULAR_WEIGHT>
421.92

> <EXACT_MASS>
421.1656007

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
31.941221122408244

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2-hydroxyethyl)trimethylazanium 2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoate

> <ALOGPS_LOGP>
0.76

> <JCHEM_LOGP>
4.358485700666667

> <ALOGPS_LOGS>
-5.79

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.103493003222853

> <JCHEM_PKA_STRONGEST_BASIC>
-4.931421037102809

> <JCHEM_POLAR_SURFACE_AREA>
66.43

> <JCHEM_REFRACTIVITY>
94.0304

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.78e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
choline 2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001885

> <NAME>
Choline fenofibrate

> <DRUG_DRUGBANK_ID>
DB13873

> <DRUG_NAME>
Fenofibric acid

> <CAS_NUMBER>
856676-23-8

> <UNII>
4BMH7IZT98

$$$$