LGD
  Mrv0541 02241213512D          

 26 27  0  0  0  0            999 V2000
   -0.2014    3.5938    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0264    3.5938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4389    2.8793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0264    2.1648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8514    0.7359    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7244    1.0378    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1534    1.8628    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2014    2.1648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2111    1.4503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0361    1.4503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4486    2.1648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0361    2.8793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2111    2.8793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4389    1.4503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2736    0.7359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4486    0.7359    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0361    0.0214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0986   -0.6931    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9716   -0.3911    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.4006    0.4339    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.6861    0.0214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2111    0.8464    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.2111   -0.8036    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6139    0.0214    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.2111    0.0214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4389    4.3082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 13  1  0  0  0  0
  2 26  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  8  1  0  0  0  0
  4 14  1  0  0  0  0
  5 14  1  0  0  0  0
  6 14  1  0  0  0  0
  7 14  1  0  0  0  0
  8 13  2  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
 10 16  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 15 16  1  0  0  0  0
 15 21  1  0  0  0  0
 16 17  1  0  0  0  0
 17 25  1  0  0  0  0
 18 21  1  0  0  0  0
 19 21  1  0  0  0  0
 20 21  1  0  0  0  0
 22 25  1  0  0  0  0
 23 25  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08089

> <DATABASE_NAME>
drugbank

> <SMILES>
FC(F)(F)CN(CC(F)(F)F)C1=CC2=C(NC(=O)C=C2C(F)(F)F)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H9F9N2O/c15-12(16,17)5-25(6-13(18,19)20)7-1-2-10-8(3-7)9(14(21,22)23)4-11(26)24-10/h1-4H,5-6H2,(H,24,26)

> <INCHI_KEY>
ULBPQWIGZUGPHU-UHFFFAOYSA-N

> <FORMULA>
C14H9F9N2O

> <MOLECULAR_WEIGHT>
392.2197

> <EXACT_MASS>
392.057116765

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-3.6715614969381065e-08

> <JCHEM_AVERAGE_POLARIZABILITY>
27.344396678528398

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-[bis(2,2,2-trifluoroethyl)amino]-4-(trifluoromethyl)-1,2-dihydroquinolin-2-one

> <ALOGPS_LOGP>
4.43

> <JCHEM_LOGP>
4.279200371666667

> <ALOGPS_LOGS>
-4.81

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.431078452061078

> <JCHEM_PKA_STRONGEST_BASIC>
-2.4612247845834148

> <JCHEM_POLAR_SURFACE_AREA>
32.34

> <JCHEM_REFRACTIVITY>
75.82250000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.07e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB08089

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
LGD-2226

> <SYNONYMS>
6-(Bis-(2,2,2-trifluoroethyl)amino)-4-trifluoromethyl-1H-quinolin-2-one

$$$$