1393
  Mrv0541 02231215282D          

 25 26  0  0  0  0            999 V2000
    2.3645   -5.0780    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    3.1722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    4.8222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    3.5847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.3654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.3654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    3.5847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.6971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.5404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    2.3472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0955    4.2992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9205    2.8702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    1.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    1.9347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.9347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    3.9972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.6029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -3.0154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -3.0154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -3.8405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -3.8405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -4.2530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  1  0  0  0  0
  2  7  1  0  0  0  0
  2 11  1  0  0  0  0
  3 18  1  0  0  0  0
  4 18  2  0  0  0  0
  5 19  2  0  0  0  0
  6 10  1  0  0  0  0
  6 19  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 18  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 14  2  0  0  0  0
  9 15  1  0  0  0  0
 11 16  2  0  0  0  0
 11 17  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  2  0  0  0  0
 24 25  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01393

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C)(OC1=CC=C(CCNC(=O)C2=CC=C(Cl)C=C2)C=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H20ClNO4/c1-19(2,18(23)24)25-16-9-3-13(4-10-16)11-12-21-17(22)14-5-7-15(20)8-6-14/h3-10H,11-12H2,1-2H3,(H,21,22)(H,23,24)

> <INCHI_KEY>
IIBYAHWJQTYFKB-UHFFFAOYSA-N

> <FORMULA>
C19H20ClNO4

> <MOLECULAR_WEIGHT>
361.819

> <EXACT_MASS>
361.10808584

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9993262072484088

> <JCHEM_AVERAGE_POLARIZABILITY>
37.5302964971406

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(4-{2-[(4-chlorophenyl)formamido]ethyl}phenoxy)-2-methylpropanoic acid

> <ALOGPS_LOGP>
3.97

> <JCHEM_LOGP>
3.986583345666667

> <ALOGPS_LOGS>
-5.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.745638150722504

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.82883068613538

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8434560009342841

> <JCHEM_POLAR_SURFACE_AREA>
75.63

> <JCHEM_REFRACTIVITY>
95.96050000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.55e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01393

> <SECONDARY_ACCESSION_NUMBERS>
DB08380

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Bezafibrate

> <SYNONYMS>
2-(p-(2-(p-Chlorobenzamido)ethyl)phenoxy)-2-methylpropionic acid; Bezafibrate; Bezafibrato; Bezafibratum

> <PRODUCTS>
Act-bezafibrate SR; Bezalip SR; Bezalip Tab 200mg; Jamp-bezafibrate SR; PMS-bezafibrate

> <INTERNATIONAL_BRANDS>
Befizal; Bezalip; Bezalip retard; Bezatol; Bezatol SR; Cedur

$$$$