3397
  -OEChem-10051719163D

 30 30  0     0  0  0  0  0  0999 V2000
    2.1686   -2.7578    0.1360 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.4024   -1.4123   -1.0348 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.4234   -1.2904    1.1363 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4647    1.4873    0.0136 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2519    2.6365   -0.1467 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.0203    0.5821   -0.0579 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2074   -0.4913    0.0973 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0688    1.3979   -0.0827 N   0  3  0  0  0  0  0  0  0  0  0  0
   -4.6201   -0.6271    0.1432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8735   -0.0204    0.0524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3762    0.2645    0.0792 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4830   -0.4681    0.0353 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1684   -0.9324    0.0799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7669    0.0758    0.8667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0487   -1.0315   -1.2661 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7367    0.9017   -0.0361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6388    1.3425   -0.0183 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6757    1.8070   -0.0630 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5971   -1.4641    0.0656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3773   -1.5340    0.7113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3033   -1.5034    0.1434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0421   -1.9972    0.1355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4573    0.3889    1.8697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6291   -0.5911    0.9704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0940    0.9714    0.3270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9253   -1.6867   -1.2365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2430   -1.5669   -1.7799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2966   -0.1530   -1.8722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4029    2.1049   -0.0424 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8330    2.8813   -0.1182 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2 19  1  0  0  0  0
  3 19  1  0  0  0  0
  4 11  2  0  0  0  0
  5  8  1  0  0  0  0
  6  8  2  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 21  1  0  0  0  0
  8 16  1  0  0  0  0
  9 11  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 20  1  0  0  0  0
 10 13  2  0  0  0  0
 10 17  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  2  0  0  0  0
 12 19  1  0  0  0  0
 13 22  1  0  0  0  0
 14 23  1  0  0  0  0
 14 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
 16 18  1  0  0  0  0
 17 18  2  0  0  0  0
 17 29  1  0  0  0  0
 18 30  1  0  0  0  0
M  CHG  2   5  -1   8   1
M  END
> <DATABASE_ID>
DB00499

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C11H11F3N2O3/c1-6(2)10(17)15-7-3-4-9(16(18)19)8(5-7)11(12,13)14/h3-6H,1-2H3,(H,15,17)

> <INCHI_KEY>
MKXKFYHWDHIYRV-UHFFFAOYSA-N

> <FORMULA>
C11H11F3N2O3

> <MOLECULAR_WEIGHT>
276.2118

> <EXACT_MASS>
276.072176843

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.554629990743175e-06

> <JCHEM_AVERAGE_POLARIZABILITY>
23.219275126764558

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.55

> <JCHEM_LOGP>
3.2723109796666665

> <ALOGPS_LOGS>
-4.69

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.808366980542429

> <JCHEM_PKA_STRONGEST_BASIC>
-3.7216522183548544

> <JCHEM_POLAR_SURFACE_AREA>
72.24

> <JCHEM_REFRACTIVITY>
62.4166

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.66e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$