Mrv1652306031607482D          

 28 27  0  0  0  0            999 V2000
    0.6039   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    2.4750    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    2.4750    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    1.6500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.6500    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
   -0.8250    3.3000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    3.3000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.8250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.8250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -3.3000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.8579   -5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  5  3  1  0  0  0  0
  6  3  1  0  0  0  0
  7  4  1  0  0  0  0
  8  4  1  0  0  0  0
 10  9  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13  9  1  0  0  0  0
 14  9  1  0  0  0  0
 15 10  1  0  0  0  0
 16 10  1  0  0  0  0
 17 11  1  0  0  0  0
 18 11  1  0  0  0  0
 19 11  1  0  0  0  0
 20 12  1  0  0  0  0
 21 12  1  0  0  0  0
 22  5  1  0  0  0  0
 23  1  1  0  0  0  0
 23  2  1  0  0  0  0
 23  6  1  0  0  0  0
 23  7  1  0  0  0  0
 24  8  2  0  0  0  0
 25  8  1  0  0  0  0
 28 12  1  0  0  0  0
 28 22  1  0  0  0  0
 28 26  1  0  0  0  0
 28 27  1  0  0  0  0
M  CHG  2  23   1  26  -1
M  RAD  1  27   2
M  END
> <DATABASE_ID>
CHEM044150

> <DATABASE_NAME>
chemdb

> <SMILES>
C[N+](C)(CCCNS([O])([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C12H18F9N2O4S/c1-23(2,7-4-8(24)25)6-3-5-22-28(26,27)12(20,21)10(15,16)9(13,14)11(17,18)19/h22H,3-7H2,1-2H3,(H-,24,25,26)

> <INCHI_KEY>
MKXDVZBRYDKXFB-UHFFFAOYSA-N

> <FORMULA>
C12H18F9N2O4S

> <MOLECULAR_WEIGHT>
457.33

> <EXACT_MASS>
457.084356709

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
33.36232733943912

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[({3-[(2-carboxyethyl)dimethylazaniumyl]propyl}amino)(1,1,2,2,3,3,4,4,4-nonafluorobutyl)oxido-lambda4-sulfanyl]oxidanyl

> <ALOGPS_LOGP>
1.09

> <JCHEM_LOGP>
-2.880668047283873

> <ALOGPS_LOGS>
-4.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
11.815646628014564

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6550639833788146

> <JCHEM_PKA_STRONGEST_BASIC>
7.763135836398805

> <JCHEM_POLAR_SURFACE_AREA>
72.39

> <JCHEM_REFRACTIVITY>
98.93599999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.90e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[({3-[(2-carboxyethyl)dimethylammonio]propyl}amino)(1,1,2,2,3,3,4,4,4-nonafluorobutyl)oxido-lambda4-sulfanyl]oxidanyl

> <JCHEM_VEBER_RULE>
0

> <NAME>
3-[dimethyl(3-{1,1,2,2,3,3,4,4-octafluoro-4-[(hydroxyamino)-$l^{2}-fluoranyl]butanesulfonamido}propyl)amino]propanoic acid

> <CAS>
192662-29-6

$$$$