CF3
  Mrv0541 02241213302D          

 21 21  0  0  0  0            999 V2000
   -4.0361   -0.3529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7506    0.0596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7506    0.8846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0361    1.2971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3216    0.8846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3216    0.0596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6072   -0.3529    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8927    0.0596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8927    0.8846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1782   -0.3529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4637    0.0596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2507   -0.3529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9652    0.0596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6797   -0.3529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3941    0.0596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1086   -0.3529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1086   -1.1779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8231    0.0596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5376    0.4721    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2356   -0.6549    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.4106    0.7741    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 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
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07553

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C15H18F3NO2/c16-15(17,18)13(20)10-6-1-2-7-11-14(21)19-12-8-4-3-5-9-12/h3-5,8-9H,1-2,6-7,10-11H2,(H,19,21)

> <INCHI_KEY>
KRCXZGYVOZSCSF-UHFFFAOYSA-N

> <FORMULA>
C15H18F3NO2

> <MOLECULAR_WEIGHT>
301.3041

> <EXACT_MASS>
301.12896344

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-6.247483054146552e-08

> <JCHEM_AVERAGE_POLARIZABILITY>
29.091385241975164

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
9,9,9-trifluoro-8-oxo-N-phenylnonanamide

> <ALOGPS_LOGP>
3.68

> <JCHEM_LOGP>
4.2760477513333335

> <ALOGPS_LOGS>
-4.98

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.74649814529004

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.204210273703964

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5214366979132565

> <JCHEM_POLAR_SURFACE_AREA>
46.17

> <JCHEM_REFRACTIVITY>
74.7796

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.13e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07553

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
9,9,9-TRIFLUORO-8-OXO-N-PHENYLNONANAMIDE

$$$$