1236
  Mrv0541 02231215202D          

 12 11  0  0  0  0            999 V2000
    1.6500    1.2928    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    0.1658    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    1.5948    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.2928    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2060    0.1658    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3810    1.5948    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.5948    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.3572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.4678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.8803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.8803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.7697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2 10  1  0  0  0  0
  3 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5 11  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3029

> <DATABASE_NAME>
t3db

> <SMILES>
FCOC(C(F)(F)F)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C4H3F7O/c5-1-12-2(3(6,7)8)4(9,10)11/h2H,1H2

> <INCHI_KEY>
DFEYYRMXOJXZRJ-UHFFFAOYSA-N

> <FORMULA>
C4H3F7O

> <MOLECULAR_WEIGHT>
200.0548

> <EXACT_MASS>
200.007212153

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
9.828054808855502

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,1,1,3,3,3-hexafluoro-2-(fluoromethoxy)propane

> <ALOGPS_LOGP>
2.44

> <JCHEM_LOGP>
2.2748387583333334

> <ALOGPS_LOGS>
-2.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.073239389252553

> <JCHEM_PKA_STRONGEST_BASIC>
-4.476754249155175

> <JCHEM_POLAR_SURFACE_AREA>
9.23

> <JCHEM_REFRACTIVITY>
23.303799999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.48e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sevoflurane

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D3029

> <NAME>
Sevoflurane

> <CAS>
28523-86-6

> <SYNONYMS>
1,1,1,3,3,3-Hexafluoro-2-(fluoromethoxy)propane; Sevofluran; Sevoflurano; Sevofluranum; Sevorane; Sojourn; Ultane

> <TYPES>
Organic Compound; Organofluoride; Ether; Drug; Anesthetic, Inhalation; Metabolite; Platelet Aggregation Inhibitor; Synthetic Compound

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