Mrv1909 03022016292D          

 32 35  0  0  0  0            999 V2000
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    2.8439   -0.4360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8335   -1.4465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4169   -2.0298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2138   -1.8163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7973   -2.3997    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0470   -0.6496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6386   -0.0661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0552   -0.6496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4637   -0.0661    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6387    0.7588    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4637    1.5839    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6263    1.1541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8978    2.3836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1881    1.9630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9164    0.7337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6170    1.9791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3269    2.3997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4637    0.7588    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -2.8981   -0.5444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2088    0.7074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5197    1.9591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6415    1.5808    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  2  0  0  0  0
  2  7  2  0  0  0  0
  7  3  1  0  0  0  0
  3  4  2  0  0  0  0
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 11 32  1  1  0  0  0
M  END
> <DATABASE_ID>
DB00973

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]1(CC[C@H](O)C2=CC=C(F)C=C2)C(=O)N(C2=CC=C(F)C=C2)[C@]1([H])C1=CC=C(O)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>
OLNTVTPDXPETLC-XPWALMASSA-N

> <FORMULA>
C24H21F2NO3

> <MOLECULAR_WEIGHT>
409.4252

> <EXACT_MASS>
409.148949953

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0009901575067192748

> <JCHEM_AVERAGE_POLARIZABILITY>
41.65106612458223

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <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_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <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

> <SECONDARY_ACCESSION_NUMBERS>
APRD00619

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Ezetimibe

> <SYNONYMS>
Ezetimiba; ézétimibe; Ezetimibe; Ezetimibum

> <PRODUCTS>
Ach-ezetimibe; Act Ezetimibe; Ag-ezetimibe; Apo-ezetimibe; Auro-ezetimibe; Bio-ezetimibe; Ezetimibe; Ezetimibe and Simvastatin; Ezetrol; Gln-ezetimibe; Ipg-ezetimibe; Jamp-ezetimibe; Liptruzet; Lypqozet; M-ezetimibe; Mar-ezetimibe; Mint-ezetimibe; Mylan-ezetimibe; Nexlizet; Nra-ezetimibe; Nra-ezetimibe Tablets; Nustendi; PMS-ezetimibe; Priva-ezetimibe; Ran-ezetimibe; Riva-ezetimibe; Rosuvastatin and Ezetimibe; Roszet; Sandoz Ezetimibe; Teva-ezetimibe; Vytorin; Zetia

> <INTERNATIONAL_BRANDS>
Ezedoc; Ezetib; Zient

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