Mrv1909 02282218392D          

 18 18  0  0  0  0            999 V2000
   -3.2151    0.4677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006    0.0552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861    0.4677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    0.0552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.4677    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.0552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.4677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861    0.0552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    0.4677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151    0.8802    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9131   -0.2467    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0881    1.1822    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861   -0.7697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -1.1822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.7697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -1.1822    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -0.7697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -0.7697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  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
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  8 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
  6 15  1  0  0  0  0
 13 16  1  0  0  0  0
  4 17  2  0  0  0  0
  2 18  2  0  0  0  0
M  END
> <DATABASE_ID>
DB16759

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(=O)CC(=O)NC1=CC(=C(Cl)C=C1)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C11H9ClF3NO2/c1-6(17)4-10(18)16-7-2-3-9(12)8(5-7)11(13,14)15/h2-3,5H,4H2,1H3,(H,16,18)

> <INCHI_KEY>
GNYIJZMBLZXJEJ-UHFFFAOYSA-N

> <FORMULA>
C11H9ClF3NO2

> <MOLECULAR_WEIGHT>
279.64

> <EXACT_MASS>
279.0273907

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0002139786164687751

> <JCHEM_AVERAGE_POLARIZABILITY>
23.041495133530105

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[4-chloro-3-(trifluoromethyl)phenyl]-3-oxobutanamide

> <ALOGPS_LOGP>
2.81

> <JCHEM_LOGP>
2.9147033099999993

> <ALOGPS_LOGS>
-4.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.640458893798723

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.66954133330528

> <JCHEM_PKA_STRONGEST_BASIC>
-6.505780787376634

> <JCHEM_POLAR_SURFACE_AREA>
46.17

> <JCHEM_REFRACTIVITY>
61.59470000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.83e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tpmpa

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB16759

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Fasentin

$$$$