228
  Mrv0541 02231214322D          

 10  9  0  0  1  0            999 V2000
    5.2224   -0.2615    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.3810    0.4529    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2060   -0.9760    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.9760    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.6740    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.5635    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.6740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.1510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.2615    0.0000 C   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
M  END
> <DATABASE_ID>
DB00228

> <DATABASE_NAME>
drugbank

> <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

> <DRUGBANK_ID>
DB00228

> <SECONDARY_ACCESSION_NUMBERS>
APRD00234

> <DRUG_GROUPS>
approved; investigational; vet_approved

> <GENERIC_NAME>
Enflurane

> <SYNONYMS>
2-chloro-1,1,2-trifluoroethyl difluoromethyl ether; Alyrane; Efrane; Enflurane; Enflurano; Enfluranum; Methylflurether

> <PRODUCTS>
Enflurane; Ethrane; Ethrane Liq Inh; Ethrane Liquid Inh

> <INTERNATIONAL_BRANDS>
Alyrane; Compound 347; Endurane; Enfluran

$$$$