447911
  -OEChem-10051720563D

 30 30  0     0  0  0  0  0  0999 V2000
   -2.7639   -2.3526    0.4921 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7296   -1.4789   -1.5069 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4995   -1.2735   -0.2607 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7148    1.2822   -1.6551 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7803    2.4136    0.2046 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4981    1.2256   -0.3996 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.1662   -0.1160   -1.3934 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6985    1.1477    0.3205 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7398   -1.0266    0.5409 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1252    0.0921    1.6969 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1236    0.0360    0.5158 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5657    0.0199    0.3620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0750    0.0234    0.4024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1458   -1.2801   -0.2380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1484    1.2466   -0.3746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3451   -0.0967   -0.7801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4107    0.1478    1.6227 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138    0.0319    0.4778 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0492   -0.0925   -0.7424 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9838    0.1521    1.6604 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9326   -0.0834   -0.6575 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3945   -0.0185   -0.2878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8298   -0.1873   -1.7468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9416    0.2459    2.5648 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5783   -0.1875   -1.6859 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4899    0.2502    2.6174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0945    0.0862    1.6135 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5648    0.1249    1.4246 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7427   -1.0367   -1.1637 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7188    0.7303   -1.3600 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2 14  1  0  0  0  0
  3 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5 15  1  0  0  0  0
  6 15  1  0  0  0  0
  7 22  1  0  0  0  0
  8 22  1  0  0  0  0
  9 22  1  0  0  0  0
 10 12  1  0  0  0  0
 10 27  1  0  0  0  0
 11 18  1  0  0  0  0
 11 21  1  0  0  0  0
 11 28  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  2  0  0  0  0
 13 17  1  0  0  0  0
 16 19  1  0  0  0  0
 16 23  1  0  0  0  0
 17 20  2  0  0  0  0
 17 24  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 25  1  0  0  0  0
 20 26  1  0  0  0  0
 21 22  1  0  0  0  0
 21 29  1  0  0  0  0
 21 30  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07082

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <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

$$$$