Mrv0541 06251410192D          

 25 26  0  0  0  0            999 V2000
    7.8591   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0025   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5723   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7170   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7157   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5736   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0025   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8591   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5723   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -4.5375    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.0190   -4.8394    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.8440   -3.4105    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.1250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0012   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  6  5  2  0  0  0  0
  7  3  1  0  0  0  0
  8  4  2  0  0  0  0
  9  5  1  0  0  0  0
 11 10  1  0  0  0  0
 14  1  1  0  0  0  0
 14 12  1  0  0  0  0
 15  6  1  0  0  0  0
 15 12  1  0  0  0  0
 15 13  2  0  0  0  0
 16  7  2  0  0  0  0
 16  8  1  0  0  0  0
 17  9  2  0  0  0  0
 17 13  1  0  0  0  0
 18 16  1  0  0  0  0
 19 17  1  0  0  0  0
 20 19  1  0  0  0  0
 21 19  1  0  0  0  0
 22 19  1  0  0  0  0
 23 10  1  0  0  0  0
 23 14  1  0  0  0  0
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 25 11  1  0  0  0  0
 25 18  1  0  0  0  0
M  END
> <DATABASE_ID>
DB09022

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(CC1=CC(=CC=C1)C(F)(F)F)NCCOC(=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H20F3NO2/c1-14(12-15-6-5-9-17(13-15)19(20,21)22)23-10-11-25-18(24)16-7-3-2-4-8-16/h2-9,13-14,23H,10-12H2,1H3

> <INCHI_KEY>
CJAVTWRYCDNHSM-UHFFFAOYSA-N

> <FORMULA>
C19H20F3NO2

> <MOLECULAR_WEIGHT>
351.3628

> <EXACT_MASS>
351.144613504

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9928475540729561

> <JCHEM_AVERAGE_POLARIZABILITY>
34.831448415789026

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-({1-[3-(trifluoromethyl)phenyl]propan-2-yl}amino)ethyl benzoate

> <ALOGPS_LOGP>
4.26

> <JCHEM_LOGP>
4.919877193666667

> <ALOGPS_LOGS>
-5.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.142427987044945

> <JCHEM_POLAR_SURFACE_AREA>
38.33

> <JCHEM_REFRACTIVITY>
90.5678

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.28e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB09022

> <DRUG_GROUPS>
investigational; withdrawn

> <GENERIC_NAME>
Benfluorex

> <SYNONYMS>
Benfluorex; Benfluorexum

> <INTERNATIONAL_BRANDS>
Axal; Lipascor; Mediaxal

> <SALTS>
Benfluorex hydrochloride

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