44B
  Mrv0541 02241213112D          

 22 22  0  0  0  0            999 V2000
    2.3018   -0.7937    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.8893   -0.0792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6038    0.3333    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1748   -0.4917    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4768    0.6352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1913    1.0477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0643    1.3497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6518    2.0642    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.7788    1.7622    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.3498    0.9372    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7623    0.2227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7623   -0.6023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0479   -1.0148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0479    0.6352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6666    0.2227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6666   -0.6023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3811   -1.0148    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0956   -0.6023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0956    0.2227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0956    1.0477    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2706    0.2227    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9206    0.2227    0.0000 F   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  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
 11 12  2  0  0  0  0
 11 14  1  0  0  0  0
 12 13  1  0  0  0  0
 13 16  2  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07082

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(C1=CC=C(NCC(F)(F)F)C=C1)(C(F)(F)F)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C11H8F9NO/c12-8(13,14)5-21-7-3-1-6(2-4-7)9(22,10(15,16)17)11(18,19)20/h1-4,21-22H,5H2

> <INCHI_KEY>
VHDRSZOHKKZOQF-UHFFFAOYSA-N

> <FORMULA>
C11H8F9NO

> <MOLECULAR_WEIGHT>
341.1729

> <EXACT_MASS>
341.046217728

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.23659576317426206

> <JCHEM_AVERAGE_POLARIZABILITY>
22.405782782544634

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,1,1,3,3,3-hexafluoro-2-{4-[(2,2,2-trifluoroethyl)amino]phenyl}propan-2-ol

> <ALOGPS_LOGP>
3.96

> <JCHEM_LOGP>
3.5274986706666662

> <ALOGPS_LOGS>
-3.88

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.69823115000673

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.508743855176823

> <JCHEM_PKA_STRONGEST_BASIC>
1.2303472567759446

> <JCHEM_POLAR_SURFACE_AREA>
32.26

> <JCHEM_REFRACTIVITY>
58.9778

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.49e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB07082

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1,1,1,3,3,3-HEXAFLUORO-2-{4-[(2,2,2-TRIFLUOROETHYL)AMINO]PHENYL}PROPAN-2-OL

$$$$