Mrv0541 08291400302D          

 34 33  0  0  0  0            999 V2000
    1.5395   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -7.4250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039   -9.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -9.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -6.6000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -5.7750    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -5.7750    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -4.9500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -4.1250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6500   -3.3000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.3000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -2.4750    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  2  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  2  0  0  0  0
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 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
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 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM002964

> <DATABASE_NAME>
chemdb

> <SMILES>
CN(CC(O)=O)S(=O)(=O)C(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/C11H6F17NO4S/c1-29(2-3(30)31)34(32,33)11(27,28)9(22,23)7(18,19)5(14,15)4(12,13)6(16,17)8(20,21)10(24,25)26/h2H2,1H3,(H,30,31)

> <INCHI_KEY>
QNDHIRFIMVNHBN-UHFFFAOYSA-N

> <FORMULA>
C11H6F17NO4S

> <MOLECULAR_WEIGHT>
571.207

> <EXACT_MASS>
570.97460786

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_POLARIZABILITY>
30.145997367237886

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(N-methylheptadecafluorooctanesulfonamido)acetic acid

> <ALOGPS_LOGP>
4.93

> <JCHEM_LOGP>
4.780287391666667

> <ALOGPS_LOGS>
-4.27

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.0983863284920599

> <JCHEM_POLAR_SURFACE_AREA>
74.68

> <JCHEM_REFRACTIVITY>
68.39230000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.07e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(N-methylheptadecafluorooctanesulfonamido)acetic acid

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4004

> <NAME>
2-(N-Methyl-perfluorooctane sulfanamido) acetic acid

> <TYPES>
Organic Compound; Organofluoride; Amide; Pollutant; Industrial/Workplace Toxin; Synthetic Compound

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