879520
  -OEChem-02282213393D

 27 27  0     0  0  0  0  0  0999 V2000
   -4.0376    1.7520   -0.5422 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.8603   -2.4488    0.3055 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2523   -0.9247    0.9713 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9450   -1.2580   -1.1554 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7223    1.8574    0.3471 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1374   -0.5117   -1.5090 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4668   -0.1203    0.5206 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1451    0.3187    0.2660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1902   -0.1696    0.0236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8882   -0.6030    0.2737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0849    1.6609    0.0155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4397    1.1790   -0.2306 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8542   -0.1769    0.8606 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6207    0.6511    0.5549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3870    2.0943   -0.2345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2902   -1.1815    0.0384 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5723   -0.6845   -0.3714 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8567   -1.4344   -0.1340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6801   -1.6507    0.4735 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5630   -1.1182    0.6952 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6731    2.4295   -0.0032 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5877   -1.0358    1.4861 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5453    0.4527    1.4320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5663    3.1486   -0.4303 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5709   -0.7848    0.3779 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2852   -1.7450   -1.0910 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6554   -2.3234    0.4686 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2 16  1  0  0  0  0
  3 16  1  0  0  0  0
  4 16  1  0  0  0  0
  5 14  2  0  0  0  0
  6 17  2  0  0  0  0
  7  8  1  0  0  0  0
  7 14  1  0  0  0  0
  7 20  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  2  0  0  0  0
  9 16  1  0  0  0  0
 10 19  1  0  0  0  0
 11 15  2  0  0  0  0
 11 21  1  0  0  0  0
 12 15  1  0  0  0  0
 13 14  1  0  0  0  0
 13 17  1  0  0  0  0
 13 22  1  0  0  0  0
 13 23  1  0  0  0  0
 15 24  1  0  0  0  0
 17 18  1  0  0  0  0
 18 25  1  0  0  0  0
 18 26  1  0  0  0  0
 18 27  1  0  0  0  0
M  END
> <DATABASE_ID>
DB16759

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/GNYIJZMBLZXJEJ-UHFFFAOYSA-N/SDF?record_type=3d

> <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

$$$$