11560224
  -OEChem-10051721143D

 35 36  0     0  0  0  0  0  0999 V2000
   -3.6254    2.7293   -1.9309 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9688    2.6408    0.1460 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5276    2.3534   -1.4720 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5733   -2.1750    2.4427 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0826   -2.0973    0.3245 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0679   -2.6732    0.9468 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2113    1.4971    1.9639 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.0638    0.7562    2.8423 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1032    2.4793    1.5075 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.3130   -1.1729   -1.3509 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1891   -0.0564   -0.1350 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0402   -1.3504   -1.6510 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8690   -0.3810   -0.5146 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5301   -0.1613   -0.1625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0756    0.6129   -1.0652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6778   -0.4011    1.1847 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2106    0.1481    0.1989 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7334   -1.0152   -1.2576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6473   -1.2261   -1.5989 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7096    0.3685    0.5540 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6548   -1.5456   -1.9733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7922    2.0952   -1.0761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1021   -1.8490    1.2185 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9406    0.0216    0.1438 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1674   -0.8822   -1.0136 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5206    1.2845    1.7280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9732    0.2096   -2.0789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1225    0.4501   -0.7822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9207   -0.2221    1.9562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5334    0.2303    1.4530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1129    0.8040    0.9851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4767   -1.6538   -2.1557 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8195   -2.2083   -2.8190 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1549   -1.9712   -2.4471 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8259    0.3941    0.6498 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2 22  1  0  0  0  0
  3 22  1  0  0  0  0
  4 23  1  0  0  0  0
  5 23  1  0  0  0  0
  6 23  1  0  0  0  0
  7 26  1  0  0  0  0
  8 26  1  0  0  0  0
  9 26  1  0  0  0  0
 10 25  2  0  0  0  0
 11 13  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 12 18  1  0  0  0  0
 12 25  1  0  0  0  0
 12 34  1  0  0  0  0
 13 17  2  0  0  0  0
 13 19  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  2  0  0  0  0
 14 20  1  0  0  0  0
 15 22  1  0  0  0  0
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
 16 23  1  0  0  0  0
 16 29  1  0  0  0  0
 16 30  1  0  0  0  0
 17 31  1  0  0  0  0
 18 21  1  0  0  0  0
 19 21  2  0  0  0  0
 19 32  1  0  0  0  0
 20 24  2  0  0  0  0
 20 26  1  0  0  0  0
 21 33  1  0  0  0  0
 24 25  1  0  0  0  0
 24 35  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08089

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <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

$$$$