Mrv1652306031607472D          

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    0.1105   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3020    4.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    5.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3020    1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5520   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7770   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0770    0.5230    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1270    4.4270    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2520   -1.1270    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    3.6020    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5230    3.6020    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9020   -1.1270    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    5.2520    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4270    0.5230    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270   -1.1270    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    2.7770    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5230    2.7770    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.7270    0.5230    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.7270   -1.1270    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    6.0770    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5230    6.0770    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020    0.5230    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1270    1.9520    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5520   -1.1270    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    7.7270    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    6.9020    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7770   -1.1270    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9520   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  9  5  1  0  0  0  0
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 58 57  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM044144

> <DATABASE_NAME>
chemdb

> <SMILES>
OCCNP(=O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C18H6F34NO4P/c19-3(20,7(27,28)11(35,36)15(43,44)45)5(23,24)9(31,32)13(39,40)17(49,50)56-58(55,53-1-2-54)57-18(51,52)14(41,42)10(33,34)6(25,26)4(21,22)8(29,30)12(37,38)16(46,47)48/h54H,1-2H2,(H,53,55)

> <INCHI_KEY>
YJKRMSUXBRRLCZ-UHFFFAOYSA-N

> <FORMULA>
C18H6F34NO4P

> <MOLECULAR_WEIGHT>
977.168

> <EXACT_MASS>
976.949152217

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
64

> <JCHEM_AVERAGE_POLARIZABILITY>
45.95429938124023

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-({bis[(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)oxy]phosphoryl}amino)ethan-1-ol

> <ALOGPS_LOGP>
5.80

> <JCHEM_LOGP>
9.76575369879072

> <ALOGPS_LOGS>
-5.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.432187817709291

> <JCHEM_PKA_STRONGEST_ACIDIC>
-40.016822835194674

> <JCHEM_PKA_STRONGEST_BASIC>
-2.549851327517584

> <JCHEM_POLAR_SURFACE_AREA>
67.79

> <JCHEM_REFRACTIVITY>
104.3873000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
21

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.79e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-({bis[(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)oxy]phosphoryl}amino)ethanol

> <JCHEM_VEBER_RULE>
0

> <NAME>
2-({bis[(heptadecafluorooctyl)oxy]phosphoryl}amino)ethan-1-ol

> <CAS>
74499-44-8

$$$$