G1L
  Mrv0541 02241213392D          

 18 18  0  0  0  0            999 V2000
   -1.5919   -0.2933    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7669   -0.2933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7669   -1.1183    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7669    0.5317    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0581   -0.2933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4706   -1.0077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2956   -1.0077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4706    0.4212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2956    0.4212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7081   -0.2933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5331   -0.2933    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9456    0.4212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5331    1.1357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7706    0.4212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7706    1.2462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7706   -0.4038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5956    0.4212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0081    1.1357    0.0000 Cl  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
  2  5  1  0  0  0  0
  2  4  1  0  0  0  0
  5  8  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 14  1  0  0  0  0
 12 13  2  0  0  0  0
 14 16  1  0  0  0  0
 14 15  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07805

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C12H13ClF3NO/c1-11(2,7-13)10(18)17-9-5-3-8(4-6-9)12(14,15)16/h3-6H,7H2,1-2H3,(H,17,18)

> <INCHI_KEY>
QCQZFHOGRCQNIH-UHFFFAOYSA-N

> <FORMULA>
C12H13ClF3NO

> <MOLECULAR_WEIGHT>
279.686

> <EXACT_MASS>
279.063776365

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.565205604044595e-07

> <JCHEM_AVERAGE_POLARIZABILITY>
24.81171392656865

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-chloro-2,2-dimethyl-N-[4-(trifluoromethyl)phenyl]propanamide

> <ALOGPS_LOGP>
3.28

> <JCHEM_LOGP>
3.962161791666667

> <ALOGPS_LOGS>
-4.61

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.80538853984334

> <JCHEM_PKA_STRONGEST_BASIC>
-3.841154561980624

> <JCHEM_POLAR_SURFACE_AREA>
29.1

> <JCHEM_REFRACTIVITY>
65.42280000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.85e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB07805

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-CHLORO-2,2-DIMETHYL-N-[4-(TRIFLUOROMETHYL)PHENYL]PROPANAMIDE

$$$$