1028
  Mrv0541 02231215112D          

  8  7  0  0  0  0            999 V2000
    4.5080   -0.2615    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.9760    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.6665    0.4529    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.4916   -0.9760    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.6740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.1510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2  7  1  0  0  0  0
  3  6  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  6  7  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01028

> <DATABASE_NAME>
drugbank

> <SMILES>
COC(F)(F)C(Cl)Cl

> <INCHI_IDENTIFIER>
InChI=1S/C3H4Cl2F2O/c1-8-3(6,7)2(4)5/h2H,1H3

> <INCHI_KEY>
InChIKey=RFKMCNOHBTXSMU-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
11.460974551087322

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
163.960726574

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C3H4Cl2F2O

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,2-dichloro-1,1-difluoro-1-methoxyethane

> <ALOGPS_LOGP>
2.01

> <JCHEM_LOGP>
2.305878239333333

> <ALOGPS_LOGS>
-1.41

> <JCHEM_MASS>
164.966

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.525713698322523

> <JCHEM_POLAR_SURFACE_AREA>
9.23

> <JCHEM_REFRACTIVITY>
27.974999999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.46e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methoxyflurane

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB01028

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Methoxyflurane

> <SYNONYMS>
Methoxyfluranum; Metoxiflurano

> <BRANDS>
Penthrane

$$$$