973
  Mrv0541 02231215082D          

 30 33  0  0  1  0            999 V2000
    1.6500    0.2834    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.8294    3.8558    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.5335    1.6918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5919    0.2834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5335   -3.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9501    0.2834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1168    0.2834    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5335   -0.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9419    0.2834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5335    0.8668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5335   -1.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3544    0.9979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1251    0.2834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1794    0.9979    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2479   -1.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8190   -1.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7126   -0.4311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7126    0.9979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5919    1.7123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2479   -2.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8190   -2.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5335   -2.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8876   -0.4311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8876    0.9979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1794    2.4269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4169    1.7123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4751    0.2834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5919    3.1413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8294    2.4269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4169    3.1413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 27  1  0  0  0  0
  2 30  1  0  0  0  0
  3 10  2  0  0  0  0
 14  4  1  1  0  0  0
  5 22  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 13  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  6  0  0  0
  7 10  1  0  0  0  0
  8 11  1  1  0  0  0
  9 12  1  0  0  0  0
 11 15  2  0  0  0  0
 11 16  1  0  0  0  0
 12 14  1  0  0  0  0
 13 17  2  0  0  0  0
 13 18  1  0  0  0  0
 14 19  1  0  0  0  0
 15 20  1  0  0  0  0
 16 21  2  0  0  0  0
 17 23  1  0  0  0  0
 18 24  2  0  0  0  0
 19 25  2  0  0  0  0
 19 26  1  0  0  0  0
 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
 23 27  2  0  0  0  0
 24 27  1  0  0  0  0
 25 28  1  0  0  0  0
 26 29  2  0  0  0  0
 28 30  2  0  0  0  0
 29 30  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00973

> <DATABASE_NAME>
drugbank

> <SMILES>
O[C@@H](CC[C@@H]1[C@H](N(C1=O)C1=CC=C(F)C=C1)C1=CC=C(O)C=C1)C1=CC=C(F)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C24H21F2NO3/c25-17-5-1-15(2-6-17)22(29)14-13-21-23(16-3-11-20(28)12-4-16)27(24(21)30)19-9-7-18(26)8-10-19/h1-12,21-23,28-29H,13-14H2/t21-,22+,23-/m1/s1

> <INCHI_KEY>
InChIKey=OLNTVTPDXPETLC-XPWALMASSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
41.64226474732217

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
409.148949953

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C24H21F2NO3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3R,4S)-1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-(4-hydroxyphenyl)azetidin-2-one

> <ALOGPS_LOGP>
4.14

> <JCHEM_LOGP>
4.559127928333334

> <ALOGPS_LOGS>
-4.68

> <JCHEM_MASS>
409.4252

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.443302513576896

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.484298994388533

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0422882951353873

> <JCHEM_POLAR_SURFACE_AREA>
60.77

> <JCHEM_REFRACTIVITY>
108.86170000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.46e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ezetimibe

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00973

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Ezetimibe

> <BRANDS>
Ezedoc; Ezetib; Ezetrol; Zetia; Zient

$$$$