B68
  Mrv0541 02241213252D          

 31 32  0  0  0  0            999 V2000
   -3.9696   -2.7809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2551   -2.3684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5407   -2.7809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2551   -1.5434    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5407   -1.1309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5407   -0.3059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8262    0.1066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8262   -1.5434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1117   -1.1309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1117   -0.3059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3973    0.1066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3172   -0.3059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0317    0.1066    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4442   -0.6079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6192    0.8211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7462    0.5191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7462    1.3441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4606    0.1066    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1751    0.5191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1751    1.3441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8896    0.1066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6040    0.5191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6040    1.3441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3185    1.7566    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.3185    2.5816    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.0330    1.3441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8896    1.7566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8896    2.5816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8896    3.4066    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.7146    2.5816    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.0646    2.5816    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  8  1  0  0  0  0
  6  7  1  0  0  0  0
  7 10  2  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  6  0  0  0
 13 15  1  6  0  0  0
 13 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 27  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 27  2  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
M  CHG  2  24   1  25  -1
M  END
> <DATABASE_ID>
DB07423

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(=O)NC1=CC=C(OC[C@](C)(O)C(=O)NC2=CC(=C(C=C2)[N+]([O-])=O)C(F)(F)F)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H18F3N3O6/c1-11(26)23-12-3-6-14(7-4-12)31-10-18(2,28)17(27)24-13-5-8-16(25(29)30)15(9-13)19(20,21)22/h3-9,28H,10H2,1-2H3,(H,23,26)(H,24,27)/t18-/m0/s1

> <INCHI_KEY>
InChIKey=YVXVTLGIDOACBJ-SFHVURJKSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
40.09808422409205

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
441.114769938

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H18F3N3O6

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-3-(4-acetamidophenoxy)-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide

> <ALOGPS_LOGP>
2.61

> <JCHEM_LOGP>
2.7380229563333334

> <ALOGPS_LOGS>
-5.61

> <JCHEM_MASS>
441.3579

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.144035897964539

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.771730107988477

> <JCHEM_PKA_STRONGEST_BASIC>
-4.0367323510455195

> <JCHEM_POLAR_SURFACE_AREA>
133.48

> <JCHEM_REFRACTIVITY>
105.79540000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.09e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-3-(4-acetamidophenoxy)-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07423

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(2S)-3-[4-(acetylamino)phenoxy]-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide

$$$$