FHM
  Mrv0541 02241213382D          

 28 29  0  0  0  0            999 V2000
   -2.0800   -1.4554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7944   -1.8679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5089   -1.4554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2234   -1.8679    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5089   -0.6304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7944   -0.2179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0800   -0.6304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3655   -0.2179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6510   -0.6304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0634   -0.2179    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4759   -0.9323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3491    0.4966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7779    0.1946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7779    1.0196    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4924   -0.2179    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2068    0.1946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2068    1.0196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9213   -0.2179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6358    0.1946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6358    1.0196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3503    1.4321    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.3503    2.2571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0647    1.0196    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.9213    1.4321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9213    2.2571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9213    3.0821    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7463    2.2571    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0963    2.2571    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  6  0  0  0
 10 12  1  6  0  0  0
 10 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 24  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 24  2  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
M  CHG  2  21   1  23  -1
M  END
> <DATABASE_ID>
DB07769

> <DATABASE_NAME>
drugbank

> <SMILES>
C[C@](O)(COC1=CC=C(F)C=C1)C(=O)NC1=CC(=C(C=C1)[N+]([O-])=O)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C17H14F4N2O5/c1-16(25,9-28-12-5-2-10(18)3-6-12)15(24)22-11-4-7-14(23(26)27)13(8-11)17(19,20)21/h2-8,25H,9H2,1H3,(H,22,24)/t16-/m0/s1

> <INCHI_KEY>
KJMFOTCDISOHDX-INIZCTEOSA-N

> <FORMULA>
C17H14F4N2O5

> <MOLECULAR_WEIGHT>
402.2971

> <EXACT_MASS>
402.083884388

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.6614516139232756e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
34.40013300527193

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.69

> <JCHEM_LOGP>
3.6430145253333324

> <ALOGPS_LOGS>
-5.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.0623210719975

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.594570999617385

> <JCHEM_PKA_STRONGEST_BASIC>
-4.036805359003686

> <JCHEM_POLAR_SURFACE_AREA>
101.7

> <JCHEM_REFRACTIVITY>
90.14460000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.21e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07769

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
S-3-(4-FLUOROPHENOXY)-2-HYDROXY-2-METHYL-N-[4-NITRO-3-(TRIFLUOROMETHYL)PHENYL]PROPANAMIDE

$$$$