3226
  -OEChem-10051719103D

 12 11  0     1  0  0  0  0  0999 V2000
   -1.9365   -1.8721    0.2904 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.3320    1.5743   -0.6925 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3487    0.5508    1.2412 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7497    0.5308   -0.0514 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8896   -0.7258   -0.6384 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0400    0.1805    1.1502 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6725   -0.4405   -0.5315 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4218    0.3577   -0.0974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7418   -0.2794   -0.4718 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9284    0.1237   -0.1988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8330   -0.4069   -1.5542 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0804    1.1129   -0.6413 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2  8  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00228

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
FC(F)OC(F)(F)C(F)Cl

> <INCHI_IDENTIFIER>
InChI=1S/C3H2ClF5O/c4-1(5)3(8,9)10-2(6)7/h1-2H

> <INCHI_KEY>
JPGQOUSTVILISH-UHFFFAOYSA-N

> <FORMULA>
C3H2ClF5O

> <MOLECULAR_WEIGHT>
184.492

> <EXACT_MASS>
183.971433418

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
12

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.0491252985401293e-12

> <JCHEM_AVERAGE_POLARIZABILITY>
9.743590662177029

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-chloro-1-(difluoromethoxy)-1,1,2-trifluoroethane

> <ALOGPS_LOGP>
2.24

> <JCHEM_LOGP>
2.7992093016666666

> <ALOGPS_LOGS>
-1.67

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.979172640295099

> <JCHEM_POLAR_SURFACE_AREA>
9.23

> <JCHEM_REFRACTIVITY>
23.065399999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.90e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

$$$$